USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 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+ 134:sc= 0.00828 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.994 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0114 X(o=-0.011,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 158:sc= 0.34 (180deg=-0.315) USER MOD Single : A 13 TYR OH : rot 134:sc= 0.689 USER MOD Single : A 16 TYR OH : rot 43:sc= 1.19 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.764 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 -170:sc= 1.3 USER MOD Single : A 39 THR OG1 : rot 149:sc= -0.862 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.112 -9.834 10.121 1.00 0.00 N ATOM 2 CA GLY A 1 2.325 -8.521 9.466 1.00 0.00 C ATOM 3 C GLY A 1 1.290 -8.249 8.398 1.00 0.00 C ATOM 4 O GLY A 1 0.884 -9.159 7.668 1.00 0.00 O ATOM 0 H1 GLY A 1 3.019 -10.338 10.191 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.722 -9.687 11.074 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.445 -10.399 9.557 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.289 -7.731 10.216 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.320 -8.494 9.022 1.00 0.00 H new ATOM 10 N THR A 2 0.861 -7.000 8.297 1.00 0.00 N ATOM 11 CA THR A 2 -0.154 -6.612 7.331 1.00 0.00 C ATOM 12 C THR A 2 0.468 -6.351 5.962 1.00 0.00 C ATOM 13 O THR A 2 0.361 -5.252 5.406 1.00 0.00 O ATOM 14 CB THR A 2 -0.913 -5.368 7.817 1.00 0.00 C ATOM 15 OG1 THR A 2 0.011 -4.419 8.360 1.00 0.00 O ATOM 16 CG2 THR A 2 -1.938 -5.741 8.874 1.00 0.00 C ATOM 0 H THR A 2 1.203 -6.234 8.877 1.00 0.00 H new ATOM 0 HA THR A 2 -0.860 -7.437 7.234 1.00 0.00 H new ATOM 0 HB THR A 2 -1.434 -4.928 6.966 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.477 -3.626 8.667 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.463 -4.845 9.204 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.654 -6.447 8.453 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.433 -6.199 9.725 1.00 0.00 H new ATOM 24 N ALA A 3 1.107 -7.379 5.424 1.00 0.00 N ATOM 25 CA ALA A 3 1.843 -7.263 4.182 1.00 0.00 C ATOM 26 C ALA A 3 0.932 -7.424 2.975 1.00 0.00 C ATOM 27 O ALA A 3 0.154 -8.373 2.883 1.00 0.00 O ATOM 28 CB ALA A 3 2.961 -8.292 4.134 1.00 0.00 C ATOM 0 H ALA A 3 1.128 -8.312 5.837 1.00 0.00 H new ATOM 0 HA ALA A 3 2.274 -6.263 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.506 -8.194 3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.643 -8.128 4.968 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.537 -9.294 4.204 1.00 0.00 H new ATOM 34 N CYS A 4 1.033 -6.486 2.054 1.00 0.00 N ATOM 35 CA CYS A 4 0.315 -6.561 0.799 1.00 0.00 C ATOM 36 C CYS A 4 1.314 -6.558 -0.348 1.00 0.00 C ATOM 37 O CYS A 4 2.361 -5.908 -0.264 1.00 0.00 O ATOM 38 CB CYS A 4 -0.662 -5.392 0.675 1.00 0.00 C ATOM 39 SG CYS A 4 0.100 -3.757 0.921 1.00 0.00 S ATOM 0 H CYS A 4 1.613 -5.653 2.155 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.264 -7.484 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.123 -5.421 -0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.462 -5.522 1.404 1.00 0.00 H new ATOM 44 N SER A 5 1.023 -7.303 -1.403 1.00 0.00 N ATOM 45 CA SER A 5 1.954 -7.427 -2.511 1.00 0.00 C ATOM 46 C SER A 5 1.347 -6.921 -3.816 1.00 0.00 C ATOM 47 O SER A 5 0.255 -7.324 -4.214 1.00 0.00 O ATOM 48 CB SER A 5 2.385 -8.881 -2.663 1.00 0.00 C ATOM 49 OG SER A 5 2.788 -9.417 -1.414 1.00 0.00 O ATOM 0 H SER A 5 0.155 -7.827 -1.514 1.00 0.00 H new ATOM 0 HA SER A 5 2.824 -6.809 -2.290 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.562 -9.469 -3.068 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.207 -8.949 -3.376 1.00 0.00 H new ATOM 0 HG SER A 5 3.059 -10.351 -1.531 1.00 0.00 H new ATOM 55 N CYS A 6 2.076 -6.034 -4.465 1.00 0.00 N ATOM 56 CA CYS A 6 1.694 -5.514 -5.765 1.00 0.00 C ATOM 57 C CYS A 6 2.741 -5.929 -6.792 1.00 0.00 C ATOM 58 O CYS A 6 3.640 -5.156 -7.137 1.00 0.00 O ATOM 59 CB CYS A 6 1.561 -3.988 -5.717 1.00 0.00 C ATOM 60 SG CYS A 6 0.379 -3.388 -4.466 1.00 0.00 S ATOM 0 H CYS A 6 2.951 -5.653 -4.106 1.00 0.00 H new ATOM 0 HA CYS A 6 0.725 -5.924 -6.049 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.540 -3.554 -5.515 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.250 -3.629 -6.698 1.00 0.00 H new ATOM 65 N GLY A 7 2.640 -7.169 -7.252 1.00 0.00 N ATOM 66 CA GLY A 7 3.616 -7.700 -8.181 1.00 0.00 C ATOM 67 C GLY A 7 4.974 -7.871 -7.531 1.00 0.00 C ATOM 68 O GLY A 7 5.199 -8.832 -6.792 1.00 0.00 O ATOM 0 H GLY A 7 1.896 -7.818 -6.997 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.271 -8.662 -8.561 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.704 -7.032 -9.038 1.00 0.00 H new ATOM 72 N ASN A 8 5.872 -6.931 -7.794 1.00 0.00 N ATOM 73 CA ASN A 8 7.203 -6.957 -7.202 1.00 0.00 C ATOM 74 C ASN A 8 7.214 -6.178 -5.893 1.00 0.00 C ATOM 75 O ASN A 8 8.011 -6.454 -4.993 1.00 0.00 O ATOM 76 CB ASN A 8 8.236 -6.368 -8.171 1.00 0.00 C ATOM 77 CG ASN A 8 9.656 -6.441 -7.638 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.342 -7.446 -7.819 1.00 0.00 O ATOM 79 ND2 ASN A 8 10.114 -5.377 -6.993 1.00 0.00 N ATOM 0 H ASN A 8 5.702 -6.140 -8.415 1.00 0.00 H new ATOM 0 HA ASN A 8 7.468 -7.995 -6.999 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.182 -6.901 -9.120 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.983 -5.328 -8.375 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.066 -5.373 -6.627 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.514 -4.562 -6.863 1.00 0.00 H new ATOM 86 N SER A 9 6.287 -5.236 -5.777 1.00 0.00 N ATOM 87 CA SER A 9 6.256 -4.340 -4.636 1.00 0.00 C ATOM 88 C SER A 9 5.641 -5.037 -3.430 1.00 0.00 C ATOM 89 O SER A 9 4.611 -5.700 -3.544 1.00 0.00 O ATOM 90 CB SER A 9 5.454 -3.085 -4.994 1.00 0.00 C ATOM 91 OG SER A 9 5.911 -2.521 -6.213 1.00 0.00 O ATOM 0 H SER A 9 5.548 -5.075 -6.461 1.00 0.00 H new ATOM 0 HA SER A 9 7.276 -4.052 -4.379 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.397 -3.336 -5.079 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.544 -2.351 -4.193 1.00 0.00 H new ATOM 0 HG SER A 9 5.383 -1.722 -6.422 1.00 0.00 H new ATOM 97 N LYS A 10 6.277 -4.890 -2.277 1.00 0.00 N ATOM 98 CA LYS A 10 5.803 -5.535 -1.058 1.00 0.00 C ATOM 99 C LYS A 10 5.790 -4.526 0.075 1.00 0.00 C ATOM 100 O LYS A 10 6.805 -3.888 0.349 1.00 0.00 O ATOM 101 CB LYS A 10 6.703 -6.711 -0.677 1.00 0.00 C ATOM 102 CG LYS A 10 7.031 -7.642 -1.830 1.00 0.00 C ATOM 103 CD LYS A 10 7.926 -8.777 -1.376 1.00 0.00 C ATOM 104 CE LYS A 10 8.610 -9.449 -2.552 1.00 0.00 C ATOM 105 NZ LYS A 10 9.466 -8.496 -3.311 1.00 0.00 N ATOM 0 H LYS A 10 7.122 -4.331 -2.158 1.00 0.00 H new ATOM 0 HA LYS A 10 4.796 -5.911 -1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.633 -6.323 -0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.217 -7.285 0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.109 -8.046 -2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.523 -7.082 -2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.678 -8.395 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.335 -9.512 -0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.219 -10.278 -2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.857 -9.871 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.184 -9.025 -3.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.876 -7.948 -3.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.937 -7.848 -2.648 1.00 0.00 H new ATOM 119 N GLY A 11 4.652 -4.370 0.727 1.00 0.00 N ATOM 120 CA GLY A 11 4.563 -3.385 1.779 1.00 0.00 C ATOM 121 C GLY A 11 3.447 -3.649 2.758 1.00 0.00 C ATOM 122 O GLY A 11 3.081 -4.797 2.996 1.00 0.00 O ATOM 0 H GLY A 11 3.799 -4.900 0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.510 -3.355 2.319 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.419 -2.401 1.333 1.00 0.00 H new ATOM 126 N ILE A 12 2.900 -2.578 3.309 1.00 0.00 N ATOM 127 CA ILE A 12 1.934 -2.673 4.391 1.00 0.00 C ATOM 128 C ILE A 12 0.628 -1.993 4.001 1.00 0.00 C ATOM 129 O ILE A 12 0.633 -0.856 3.519 1.00 0.00 O ATOM 130 CB ILE A 12 2.487 -2.011 5.677 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.841 -2.621 6.065 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.499 -2.135 6.826 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.803 -4.119 6.300 1.00 0.00 C ATOM 0 H ILE A 12 3.112 -1.623 3.021 1.00 0.00 H new ATOM 0 HA ILE A 12 1.749 -3.730 4.582 1.00 0.00 H new ATOM 0 HB ILE A 12 2.633 -0.951 5.469 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.563 -2.406 5.277 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.202 -2.132 6.970 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.914 -1.661 7.716 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.564 -1.644 6.556 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.310 -3.189 7.031 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.799 -4.470 6.570 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.108 -4.343 7.109 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.475 -4.622 5.390 1.00 0.00 H new ATOM 145 N TYR A 13 -0.488 -2.679 4.195 1.00 0.00 N ATOM 146 CA TYR A 13 -1.777 -2.078 3.901 1.00 0.00 C ATOM 147 C TYR A 13 -2.378 -1.493 5.173 1.00 0.00 C ATOM 148 O TYR A 13 -2.283 -2.077 6.255 1.00 0.00 O ATOM 149 CB TYR A 13 -2.743 -3.076 3.236 1.00 0.00 C ATOM 150 CG TYR A 13 -3.496 -3.976 4.193 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.917 -5.133 4.693 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.795 -3.666 4.588 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.604 -5.956 5.562 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.488 -4.484 5.459 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.889 -5.629 5.943 1.00 0.00 C ATOM 156 OH TYR A 13 -5.573 -6.450 6.812 1.00 0.00 O ATOM 0 H TYR A 13 -0.527 -3.635 4.548 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.618 -1.274 3.183 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.466 -2.517 2.642 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.177 -3.700 2.544 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.912 -5.394 4.397 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.268 -2.773 4.208 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.137 -6.853 5.942 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.493 -4.229 5.760 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.005 -5.907 7.504 1.00 0.00 H new ATOM 166 N TRP A 14 -2.977 -0.332 5.026 1.00 0.00 N ATOM 167 CA TRP A 14 -3.587 0.380 6.132 1.00 0.00 C ATOM 168 C TRP A 14 -5.093 0.298 5.995 1.00 0.00 C ATOM 169 O TRP A 14 -5.606 0.242 4.877 1.00 0.00 O ATOM 170 CB TRP A 14 -3.134 1.842 6.131 1.00 0.00 C ATOM 171 CG TRP A 14 -1.668 2.023 6.396 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.629 1.562 5.638 1.00 0.00 C ATOM 173 CD2 TRP A 14 -1.084 2.736 7.489 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.567 1.926 6.209 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.314 2.656 7.341 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.607 3.436 8.582 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.193 3.241 8.248 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.733 4.020 9.480 1.00 0.00 C ATOM 179 CH2 TRP A 14 0.653 3.922 9.304 1.00 0.00 C ATOM 0 H TRP A 14 -3.056 0.150 4.130 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.280 -0.073 7.075 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.377 2.287 5.166 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.700 2.388 6.885 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.732 0.995 4.725 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.492 1.691 5.849 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.675 3.519 8.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.263 3.160 8.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.125 4.560 10.330 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.310 4.395 10.019 1.00 0.00 H new ATOM 190 N PHE A 15 -5.803 0.301 7.108 1.00 0.00 N ATOM 191 CA PHE A 15 -7.245 0.116 7.068 1.00 0.00 C ATOM 192 C PHE A 15 -7.960 1.397 6.663 1.00 0.00 C ATOM 193 O PHE A 15 -8.276 2.243 7.498 1.00 0.00 O ATOM 194 CB PHE A 15 -7.768 -0.389 8.411 1.00 0.00 C ATOM 195 CG PHE A 15 -7.509 -1.850 8.645 1.00 0.00 C ATOM 196 CD1 PHE A 15 -6.278 -2.288 9.104 1.00 0.00 C ATOM 197 CD2 PHE A 15 -8.502 -2.785 8.402 1.00 0.00 C ATOM 198 CE1 PHE A 15 -6.042 -3.634 9.315 1.00 0.00 C ATOM 199 CE2 PHE A 15 -8.274 -4.130 8.612 1.00 0.00 C ATOM 200 CZ PHE A 15 -7.043 -4.556 9.070 1.00 0.00 C ATOM 0 H PHE A 15 -5.412 0.428 8.042 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.457 -0.639 6.310 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.304 0.187 9.212 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.841 -0.205 8.466 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.494 -1.571 9.299 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.467 -2.457 8.044 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.077 -3.965 9.671 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.057 -4.848 8.418 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.862 -5.608 9.237 1.00 0.00 H new ATOM 210 N TYR A 16 -8.196 1.517 5.361 1.00 0.00 N ATOM 211 CA TYR A 16 -8.946 2.626 4.774 1.00 0.00 C ATOM 212 C TYR A 16 -8.307 3.977 5.090 1.00 0.00 C ATOM 213 O TYR A 16 -8.820 4.756 5.924 1.00 0.00 O ATOM 214 CB TYR A 16 -10.408 2.575 5.229 1.00 0.00 C ATOM 215 CG TYR A 16 -11.098 1.281 4.842 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.303 0.955 3.506 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.517 0.373 5.809 1.00 0.00 C ATOM 218 CE1 TYR A 16 -11.912 -0.231 3.145 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.124 -0.818 5.454 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.319 -1.115 4.122 1.00 0.00 C ATOM 221 OH TYR A 16 -12.914 -2.304 3.762 1.00 0.00 O ATOM 0 H TYR A 16 -7.868 0.839 4.673 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.919 2.515 3.690 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.451 2.695 6.311 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.949 3.415 4.793 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.980 1.641 2.737 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.366 0.602 6.854 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.069 -0.465 2.102 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.444 -1.512 6.217 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.431 -2.695 3.004 1.00 0.00 H new ATOM 231 N ARG A 17 -7.178 4.240 4.409 1.00 0.00 N ATOM 232 CA ARG A 17 -6.458 5.495 4.558 1.00 0.00 C ATOM 233 C ARG A 17 -6.507 6.292 3.264 1.00 0.00 C ATOM 234 O ARG A 17 -5.855 5.935 2.284 1.00 0.00 O ATOM 235 CB ARG A 17 -5.003 5.234 4.949 1.00 0.00 C ATOM 236 CG ARG A 17 -4.821 4.820 6.400 1.00 0.00 C ATOM 237 CD ARG A 17 -5.078 5.981 7.342 1.00 0.00 C ATOM 238 NE ARG A 17 -5.080 5.569 8.743 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.560 6.293 9.735 1.00 0.00 C ATOM 240 NH1 ARG A 17 -3.835 7.378 9.462 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.725 5.911 10.996 1.00 0.00 N ATOM 0 H ARG A 17 -6.751 3.590 3.749 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.939 6.072 5.348 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.598 4.453 4.305 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.419 6.136 4.762 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.501 4.001 6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.808 4.446 6.549 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.314 6.744 7.191 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.037 6.438 7.099 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.505 4.672 8.977 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.677 7.656 8.493 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.438 7.931 10.222 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.250 5.063 11.207 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.327 6.466 11.753 1.00 0.00 H new ATOM 255 N PRO A 18 -7.272 7.391 3.244 1.00 0.00 N ATOM 256 CA PRO A 18 -7.394 8.257 2.062 1.00 0.00 C ATOM 257 C PRO A 18 -6.070 8.923 1.696 1.00 0.00 C ATOM 258 O PRO A 18 -5.935 9.504 0.600 1.00 0.00 O ATOM 259 CB PRO A 18 -8.417 9.316 2.485 1.00 0.00 C ATOM 260 CG PRO A 18 -9.109 8.744 3.676 1.00 0.00 C ATOM 261 CD PRO A 18 -8.092 7.882 4.363 1.00 0.00 C ATOM 0 HA PRO A 18 -7.691 7.691 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.928 10.259 2.730 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.124 9.523 1.681 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.465 9.533 4.338 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.980 8.160 3.379 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.499 8.449 5.080 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.559 7.064 4.912 1.00 0.00 H new ATOM 269 N SER A 19 -5.099 8.813 2.615 1.00 0.00 N ATOM 270 CA SER A 19 -3.802 9.432 2.438 1.00 0.00 C ATOM 271 C SER A 19 -2.697 8.426 2.733 1.00 0.00 C ATOM 272 O SER A 19 -2.638 7.859 3.826 1.00 0.00 O ATOM 273 CB SER A 19 -3.677 10.640 3.366 1.00 0.00 C ATOM 274 OG SER A 19 -4.774 11.519 3.197 1.00 0.00 O ATOM 0 H SER A 19 -5.201 8.296 3.488 1.00 0.00 H new ATOM 0 HA SER A 19 -3.703 9.765 1.405 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.630 10.305 4.402 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.746 11.168 3.159 1.00 0.00 H new ATOM 0 HG SER A 19 -4.676 12.284 3.801 1.00 0.00 H new ATOM 280 N CYS A 20 -1.843 8.194 1.752 1.00 0.00 N ATOM 281 CA CYS A 20 -0.729 7.278 1.917 1.00 0.00 C ATOM 282 C CYS A 20 0.553 8.063 2.164 1.00 0.00 C ATOM 283 O CYS A 20 0.918 8.932 1.369 1.00 0.00 O ATOM 284 CB CYS A 20 -0.577 6.389 0.676 1.00 0.00 C ATOM 285 SG CYS A 20 0.783 5.176 0.785 1.00 0.00 S ATOM 0 H CYS A 20 -1.900 8.628 0.831 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.925 6.637 2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.512 5.855 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.413 7.024 -0.194 1.00 0.00 H new ATOM 290 N PRO A 21 1.234 7.795 3.287 1.00 0.00 N ATOM 291 CA PRO A 21 2.485 8.471 3.636 1.00 0.00 C ATOM 292 C PRO A 21 3.626 8.055 2.716 1.00 0.00 C ATOM 293 O PRO A 21 4.424 7.189 3.053 1.00 0.00 O ATOM 294 CB PRO A 21 2.764 8.020 5.079 1.00 0.00 C ATOM 295 CG PRO A 21 1.520 7.336 5.540 1.00 0.00 C ATOM 296 CD PRO A 21 0.844 6.815 4.307 1.00 0.00 C ATOM 0 HA PRO A 21 2.405 9.553 3.534 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.619 7.345 5.119 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.000 8.872 5.716 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.755 6.523 6.227 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.871 8.029 6.076 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.182 5.810 4.054 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.238 6.766 4.429 1.00 0.00 H new ATOM 304 N THR A 22 3.734 8.705 1.570 1.00 0.00 N ATOM 305 CA THR A 22 4.711 8.313 0.564 1.00 0.00 C ATOM 306 C THR A 22 6.098 8.793 0.982 1.00 0.00 C ATOM 307 O THR A 22 7.121 8.312 0.488 1.00 0.00 O ATOM 308 CB THR A 22 4.336 8.882 -0.824 1.00 0.00 C ATOM 309 OG1 THR A 22 5.234 8.398 -1.832 1.00 0.00 O ATOM 310 CG2 THR A 22 4.346 10.402 -0.808 1.00 0.00 C ATOM 0 H THR A 22 3.158 9.506 1.311 1.00 0.00 H new ATOM 0 HA THR A 22 4.716 7.226 0.487 1.00 0.00 H new ATOM 0 HB THR A 22 3.328 8.543 -1.061 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.979 8.768 -2.703 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.079 10.778 -1.796 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.624 10.763 -0.075 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.342 10.757 -0.542 1.00 0.00 H new ATOM 318 N ASP A 23 6.106 9.688 1.965 1.00 0.00 N ATOM 319 CA ASP A 23 7.333 10.220 2.542 1.00 0.00 C ATOM 320 C ASP A 23 7.936 9.192 3.501 1.00 0.00 C ATOM 321 O ASP A 23 9.085 9.305 3.929 1.00 0.00 O ATOM 322 CB ASP A 23 7.011 11.530 3.274 1.00 0.00 C ATOM 323 CG ASP A 23 8.185 12.113 4.032 1.00 0.00 C ATOM 324 OD1 ASP A 23 8.977 12.872 3.428 1.00 0.00 O ATOM 325 OD2 ASP A 23 8.298 11.849 5.249 1.00 0.00 O ATOM 0 H ASP A 23 5.257 10.066 2.385 1.00 0.00 H new ATOM 0 HA ASP A 23 8.062 10.424 1.758 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.659 12.263 2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.192 11.353 3.971 1.00 0.00 H new ATOM 330 N ARG A 24 7.154 8.156 3.789 1.00 0.00 N ATOM 331 CA ARG A 24 7.585 7.062 4.646 1.00 0.00 C ATOM 332 C ARG A 24 8.490 6.110 3.858 1.00 0.00 C ATOM 333 O ARG A 24 9.135 5.227 4.425 1.00 0.00 O ATOM 334 CB ARG A 24 6.348 6.323 5.173 1.00 0.00 C ATOM 335 CG ARG A 24 6.641 5.185 6.126 1.00 0.00 C ATOM 336 CD ARG A 24 7.093 5.691 7.480 1.00 0.00 C ATOM 337 NE ARG A 24 7.092 4.618 8.470 1.00 0.00 N ATOM 338 CZ ARG A 24 7.691 4.688 9.654 1.00 0.00 C ATOM 339 NH1 ARG A 24 8.295 5.811 10.029 1.00 0.00 N ATOM 340 NH2 ARG A 24 7.666 3.642 10.471 1.00 0.00 N ATOM 0 H ARG A 24 6.203 8.053 3.433 1.00 0.00 H new ATOM 0 HA ARG A 24 8.153 7.452 5.490 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.701 7.041 5.677 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.788 5.931 4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.748 4.572 6.246 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.413 4.544 5.701 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.095 6.113 7.398 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.434 6.495 7.810 1.00 0.00 H new ATOM 0 HE ARG A 24 6.598 3.756 8.237 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.299 6.620 9.408 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.755 5.864 10.938 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.188 2.786 10.189 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.125 3.694 11.380 1.00 0.00 H new ATOM 354 N GLY A 25 8.539 6.306 2.545 1.00 0.00 N ATOM 355 CA GLY A 25 9.407 5.506 1.707 1.00 0.00 C ATOM 356 C GLY A 25 8.659 4.460 0.909 1.00 0.00 C ATOM 357 O GLY A 25 9.219 3.387 0.611 1.00 0.00 O ATOM 0 H GLY A 25 7.991 7.007 2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.946 6.161 1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.153 5.014 2.331 1.00 0.00 H new ATOM 361 N TYR A 26 7.400 4.770 0.551 1.00 0.00 N ATOM 362 CA TYR A 26 6.586 3.833 -0.215 1.00 0.00 C ATOM 363 C TYR A 26 6.770 4.078 -1.706 1.00 0.00 C ATOM 364 O TYR A 26 6.797 5.221 -2.159 1.00 0.00 O ATOM 365 CB TYR A 26 5.107 3.945 0.164 1.00 0.00 C ATOM 366 CG TYR A 26 4.817 3.594 1.607 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.260 2.399 2.163 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.093 4.457 2.414 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.992 2.082 3.481 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.819 4.148 3.732 1.00 0.00 C ATOM 371 CZ TYR A 26 4.269 2.961 4.260 1.00 0.00 C ATOM 372 OH TYR A 26 4.001 2.656 5.574 1.00 0.00 O ATOM 0 H TYR A 26 6.937 5.650 0.779 1.00 0.00 H new ATOM 0 HA TYR A 26 6.917 2.822 0.023 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.769 4.963 -0.027 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.525 3.289 -0.484 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.823 1.707 1.554 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.736 5.390 2.004 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.347 1.151 3.899 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.254 4.835 4.345 1.00 0.00 H new ATOM 0 HH TYR A 26 3.483 3.382 5.979 1.00 0.00 H new ATOM 382 N THR A 27 6.888 2.997 -2.463 1.00 0.00 N ATOM 383 CA THR A 27 7.187 3.080 -3.886 1.00 0.00 C ATOM 384 C THR A 27 5.898 3.135 -4.708 1.00 0.00 C ATOM 385 O THR A 27 5.861 3.710 -5.800 1.00 0.00 O ATOM 386 CB THR A 27 8.050 1.876 -4.316 1.00 0.00 C ATOM 387 OG1 THR A 27 9.167 1.755 -3.423 1.00 0.00 O ATOM 388 CG2 THR A 27 8.558 2.033 -5.743 1.00 0.00 C ATOM 0 H THR A 27 6.780 2.045 -2.113 1.00 0.00 H new ATOM 0 HA THR A 27 7.746 3.997 -4.070 1.00 0.00 H new ATOM 0 HB THR A 27 7.431 0.980 -4.276 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.718 0.990 -3.690 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.162 1.166 -6.012 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.711 2.110 -6.424 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.165 2.935 -5.816 1.00 0.00 H new ATOM 396 N GLY A 28 4.844 2.547 -4.169 1.00 0.00 N ATOM 397 CA GLY A 28 3.562 2.572 -4.829 1.00 0.00 C ATOM 398 C GLY A 28 2.421 2.402 -3.853 1.00 0.00 C ATOM 399 O GLY A 28 2.627 1.989 -2.709 1.00 0.00 O ATOM 0 H GLY A 28 4.856 2.049 -3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.446 3.516 -5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.523 1.778 -5.575 1.00 0.00 H new ATOM 403 N SER A 29 1.223 2.734 -4.293 1.00 0.00 N ATOM 404 CA SER A 29 0.038 2.553 -3.481 1.00 0.00 C ATOM 405 C SER A 29 -1.025 1.801 -4.275 1.00 0.00 C ATOM 406 O SER A 29 -1.385 2.199 -5.385 1.00 0.00 O ATOM 407 CB SER A 29 -0.499 3.908 -3.016 1.00 0.00 C ATOM 408 OG SER A 29 -1.566 3.753 -2.093 1.00 0.00 O ATOM 0 H SER A 29 1.045 3.133 -5.215 1.00 0.00 H new ATOM 0 HA SER A 29 0.298 1.966 -2.600 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.305 4.480 -2.553 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.842 4.481 -3.878 1.00 0.00 H new ATOM 0 HG SER A 29 -1.887 4.636 -1.813 1.00 0.00 H new ATOM 414 N CYS A 30 -1.505 0.710 -3.711 1.00 0.00 N ATOM 415 CA CYS A 30 -2.531 -0.106 -4.345 1.00 0.00 C ATOM 416 C CYS A 30 -3.784 -0.095 -3.481 1.00 0.00 C ATOM 417 O CYS A 30 -3.709 0.156 -2.278 1.00 0.00 O ATOM 418 CB CYS A 30 -2.030 -1.546 -4.507 1.00 0.00 C ATOM 419 SG CYS A 30 -0.385 -1.691 -5.281 1.00 0.00 S ATOM 0 H CYS A 30 -1.198 0.362 -2.803 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.759 0.302 -5.330 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.999 -2.019 -3.526 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.750 -2.103 -5.107 1.00 0.00 H new ATOM 424 N ARG A 31 -4.935 -0.358 -4.078 1.00 0.00 N ATOM 425 CA ARG A 31 -6.166 -0.440 -3.310 1.00 0.00 C ATOM 426 C ARG A 31 -6.326 -1.855 -2.788 1.00 0.00 C ATOM 427 O ARG A 31 -6.220 -2.817 -3.544 1.00 0.00 O ATOM 428 CB ARG A 31 -7.387 -0.031 -4.150 1.00 0.00 C ATOM 429 CG ARG A 31 -8.677 0.110 -3.338 1.00 0.00 C ATOM 430 CD ARG A 31 -9.386 -1.226 -3.132 1.00 0.00 C ATOM 431 NE ARG A 31 -10.305 -1.192 -1.989 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.580 -0.811 -2.061 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.108 -0.446 -3.220 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.334 -0.800 -0.969 1.00 0.00 N ATOM 0 H ARG A 31 -5.043 -0.517 -5.080 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.106 0.258 -2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.175 0.917 -4.645 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.542 -0.772 -4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.446 0.548 -2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.350 0.800 -3.847 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.940 -1.485 -4.034 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.644 -2.010 -2.977 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.944 -1.479 -1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.538 -0.455 -4.066 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.085 -0.156 -3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.938 -1.083 -0.073 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.310 -0.508 -1.026 1.00 0.00 H new ATOM 448 N TYR A 32 -6.559 -1.980 -1.496 1.00 0.00 N ATOM 449 CA TYR A 32 -6.752 -3.280 -0.892 1.00 0.00 C ATOM 450 C TYR A 32 -8.170 -3.373 -0.342 1.00 0.00 C ATOM 451 O TYR A 32 -8.744 -2.352 0.035 1.00 0.00 O ATOM 452 CB TYR A 32 -5.720 -3.512 0.220 1.00 0.00 C ATOM 453 CG TYR A 32 -5.543 -4.965 0.591 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.607 -5.750 -0.067 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.318 -5.553 1.580 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.449 -7.083 0.251 1.00 0.00 C ATOM 457 CE2 TYR A 32 -6.162 -6.884 1.905 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.230 -7.645 1.236 1.00 0.00 C ATOM 459 OH TYR A 32 -5.082 -8.976 1.549 1.00 0.00 O ATOM 0 H TYR A 32 -6.619 -1.196 -0.846 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.611 -4.055 -1.646 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.759 -3.108 -0.098 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.022 -2.954 1.106 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.993 -5.311 -0.840 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.054 -4.960 2.103 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.717 -7.682 -0.270 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.768 -7.328 2.681 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.707 -9.215 2.265 1.00 0.00 H new ATOM 469 N PHE A 33 -8.745 -4.562 -0.310 1.00 0.00 N ATOM 470 CA PHE A 33 -10.123 -4.723 0.150 1.00 0.00 C ATOM 471 C PHE A 33 -10.327 -4.078 1.527 1.00 0.00 C ATOM 472 O PHE A 33 -11.350 -3.434 1.781 1.00 0.00 O ATOM 473 CB PHE A 33 -10.498 -6.208 0.200 1.00 0.00 C ATOM 474 CG PHE A 33 -11.965 -6.456 0.422 1.00 0.00 C ATOM 475 CD1 PHE A 33 -12.868 -6.314 -0.621 1.00 0.00 C ATOM 476 CD2 PHE A 33 -12.440 -6.831 1.669 1.00 0.00 C ATOM 477 CE1 PHE A 33 -14.217 -6.542 -0.422 1.00 0.00 C ATOM 478 CE2 PHE A 33 -13.788 -7.061 1.872 1.00 0.00 C ATOM 479 CZ PHE A 33 -14.677 -6.917 0.825 1.00 0.00 C ATOM 0 H PHE A 33 -8.287 -5.428 -0.594 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.776 -4.216 -0.561 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.196 -6.681 -0.734 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -9.933 -6.689 0.998 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.514 -6.022 -1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.749 -6.945 2.491 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.911 -6.427 -1.242 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.146 -7.353 2.848 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.730 -7.097 0.981 1.00 0.00 H new ATOM 489 N LEU A 34 -9.334 -4.217 2.398 1.00 0.00 N ATOM 490 CA LEU A 34 -9.442 -3.713 3.761 1.00 0.00 C ATOM 491 C LEU A 34 -8.839 -2.317 3.911 1.00 0.00 C ATOM 492 O LEU A 34 -8.858 -1.749 5.000 1.00 0.00 O ATOM 493 CB LEU A 34 -8.785 -4.678 4.758 1.00 0.00 C ATOM 494 CG LEU A 34 -9.472 -6.039 4.905 1.00 0.00 C ATOM 495 CD1 LEU A 34 -10.981 -5.864 4.919 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.040 -6.997 3.804 1.00 0.00 C ATOM 0 H LEU A 34 -8.447 -4.674 2.185 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.507 -3.641 3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.752 -4.843 4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.754 -4.198 5.736 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.166 -6.478 5.855 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.459 -6.838 5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.266 -5.228 5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.302 -5.401 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.545 -7.954 3.936 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.304 -6.578 2.833 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.961 -7.146 3.854 1.00 0.00 H new ATOM 508 N GLY A 35 -8.301 -1.757 2.831 1.00 0.00 N ATOM 509 CA GLY A 35 -7.829 -0.389 2.900 1.00 0.00 C ATOM 510 C GLY A 35 -6.850 -0.005 1.810 1.00 0.00 C ATOM 511 O GLY A 35 -7.030 -0.342 0.644 1.00 0.00 O ATOM 0 H GLY A 35 -8.186 -2.216 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.688 0.281 2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.355 -0.230 3.869 1.00 0.00 H new ATOM 515 N THR A 36 -5.808 0.700 2.202 1.00 0.00 N ATOM 516 CA THR A 36 -4.859 1.252 1.259 1.00 0.00 C ATOM 517 C THR A 36 -3.506 0.570 1.407 1.00 0.00 C ATOM 518 O THR A 36 -2.887 0.627 2.467 1.00 0.00 O ATOM 519 CB THR A 36 -4.699 2.767 1.479 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.991 3.382 1.594 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.929 3.409 0.335 1.00 0.00 C ATOM 0 H THR A 36 -5.597 0.905 3.179 1.00 0.00 H new ATOM 0 HA THR A 36 -5.239 1.077 0.253 1.00 0.00 H new ATOM 0 HB THR A 36 -4.136 2.918 2.400 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.892 4.357 1.581 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.831 4.479 0.517 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.938 2.961 0.267 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.465 3.248 -0.600 1.00 0.00 H new ATOM 529 N CYS A 37 -3.058 -0.080 0.351 1.00 0.00 N ATOM 530 CA CYS A 37 -1.794 -0.791 0.375 1.00 0.00 C ATOM 531 C CYS A 37 -0.650 0.153 0.033 1.00 0.00 C ATOM 532 O CYS A 37 -0.474 0.543 -1.121 1.00 0.00 O ATOM 533 CB CYS A 37 -1.830 -1.972 -0.603 1.00 0.00 C ATOM 534 SG CYS A 37 -0.225 -2.805 -0.839 1.00 0.00 S ATOM 0 H CYS A 37 -3.553 -0.131 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.630 -1.180 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.555 -2.703 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.187 -1.617 -1.570 1.00 0.00 H new ATOM 539 N CYS A 38 0.105 0.543 1.043 1.00 0.00 N ATOM 540 CA CYS A 38 1.264 1.390 0.840 1.00 0.00 C ATOM 541 C CYS A 38 2.511 0.524 0.793 1.00 0.00 C ATOM 542 O CYS A 38 2.937 -0.033 1.809 1.00 0.00 O ATOM 543 CB CYS A 38 1.361 2.433 1.950 1.00 0.00 C ATOM 544 SG CYS A 38 0.023 3.673 1.921 1.00 0.00 S ATOM 0 H CYS A 38 -0.065 0.285 2.015 1.00 0.00 H new ATOM 0 HA CYS A 38 1.168 1.923 -0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.351 1.925 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.320 2.946 1.870 1.00 0.00 H new ATOM 549 N THR A 39 3.095 0.400 -0.387 1.00 0.00 N ATOM 550 CA THR A 39 4.123 -0.595 -0.597 1.00 0.00 C ATOM 551 C THR A 39 5.367 -0.049 -1.286 1.00 0.00 C ATOM 552 O THR A 39 5.296 0.648 -2.296 1.00 0.00 O ATOM 553 CB THR A 39 3.565 -1.789 -1.397 1.00 0.00 C ATOM 554 OG1 THR A 39 4.629 -2.585 -1.911 1.00 0.00 O ATOM 555 CG2 THR A 39 2.672 -1.330 -2.538 1.00 0.00 C ATOM 0 H THR A 39 2.876 0.971 -1.203 1.00 0.00 H new ATOM 0 HA THR A 39 4.431 -0.922 0.396 1.00 0.00 H new ATOM 0 HB THR A 39 2.963 -2.387 -0.713 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.342 -3.521 -1.963 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.297 -2.199 -3.079 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.832 -0.762 -2.137 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.245 -0.699 -3.217 1.00 0.00 H new ATOM 563 N PRO A 40 6.533 -0.303 -0.683 1.00 0.00 N ATOM 564 CA PRO A 40 7.815 -0.150 -1.328 1.00 0.00 C ATOM 565 C PRO A 40 8.366 -1.491 -1.829 1.00 0.00 C ATOM 566 O PRO A 40 8.121 -1.908 -2.961 1.00 0.00 O ATOM 567 CB PRO A 40 8.691 0.398 -0.192 1.00 0.00 C ATOM 568 CG PRO A 40 7.987 0.033 1.090 1.00 0.00 C ATOM 569 CD PRO A 40 6.711 -0.684 0.715 1.00 0.00 C ATOM 0 HA PRO A 40 7.773 0.489 -2.210 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.690 -0.037 -0.226 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.810 1.478 -0.278 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.619 -0.606 1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.768 0.926 1.676 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.803 -1.764 0.833 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.871 -0.366 1.332 1.00 0.00 H new ATOM 577 N ALA A 41 9.043 -2.184 -0.930 1.00 0.00 N ATOM 578 CA ALA A 41 9.737 -3.422 -1.233 1.00 0.00 C ATOM 579 C ALA A 41 10.300 -3.999 0.056 1.00 0.00 C ATOM 580 O ALA A 41 11.501 -3.921 0.319 1.00 0.00 O ATOM 581 CB ALA A 41 10.849 -3.194 -2.254 1.00 0.00 C ATOM 0 H ALA A 41 9.127 -1.898 0.045 1.00 0.00 H new ATOM 0 HA ALA A 41 9.033 -4.129 -1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.352 -4.139 -2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.421 -2.800 -3.176 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.569 -2.480 -1.854 1.00 0.00 H new ATOM 587 N ASP A 42 9.412 -4.544 0.866 1.00 0.00 N ATOM 588 CA ASP A 42 9.775 -5.108 2.157 1.00 0.00 C ATOM 589 C ASP A 42 10.430 -6.472 1.974 1.00 0.00 C ATOM 590 O ASP A 42 11.596 -6.633 2.385 1.00 0.00 O ATOM 591 CB ASP A 42 8.523 -5.229 3.031 1.00 0.00 C ATOM 592 CG ASP A 42 8.821 -5.664 4.452 1.00 0.00 C ATOM 593 OD1 ASP A 42 9.075 -4.787 5.303 1.00 0.00 O ATOM 594 OD2 ASP A 42 8.765 -6.879 4.738 1.00 0.00 O ATOM 595 OXT ASP A 42 9.794 -7.359 1.365 1.00 0.00 O ATOM 0 H ASP A 42 8.417 -4.609 0.649 1.00 0.00 H new ATOM 0 HA ASP A 42 10.491 -4.449 2.648 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.010 -4.267 3.053 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.839 -5.945 2.576 1.00 0.00 H new TER 600 ASP A 42