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= 0.482 K(o=0.59,f=-3.8!) USER MOD Set 1.2: A 9 SER OG : rot 54:sc= 0.107 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0.988 (180deg=0.98) USER MOD Single : A 13 TYR OH : rot -28:sc= 0.293 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0741 USER MOD Single : A 22 THR OG1 : rot -30:sc= 0.101 USER MOD Single : A 26 TYR OH : rot 30:sc= -0.0346 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -79:sc= 1.31 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -177:sc= 1.32 USER MOD Single : A 39 THR OG1 : rot -145:sc= 0.00855 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.701 -10.159 10.208 1.00 0.00 N ATOM 2 CA GLY A 1 1.227 -8.929 9.571 1.00 0.00 C ATOM 3 C GLY A 1 0.371 -8.501 8.403 1.00 0.00 C ATOM 4 O GLY A 1 0.077 -9.307 7.520 1.00 0.00 O ATOM 0 H1 GLY A 1 1.312 -10.425 11.006 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.264 -9.985 10.554 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.685 -10.931 9.512 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.268 -8.126 10.307 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.248 -9.102 9.231 1.00 0.00 H new ATOM 10 N THR A 2 -0.033 -7.238 8.391 1.00 0.00 N ATOM 11 CA THR A 2 -0.899 -6.722 7.342 1.00 0.00 C ATOM 12 C THR A 2 -0.097 -6.405 6.082 1.00 0.00 C ATOM 13 O THR A 2 -0.177 -5.305 5.531 1.00 0.00 O ATOM 14 CB THR A 2 -1.652 -5.466 7.823 1.00 0.00 C ATOM 15 OG1 THR A 2 -0.731 -4.542 8.420 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.732 -5.832 8.831 1.00 0.00 C ATOM 0 H THR A 2 0.227 -6.551 9.099 1.00 0.00 H new ATOM 0 HA THR A 2 -1.630 -7.494 7.102 1.00 0.00 H new ATOM 0 HB THR A 2 -2.127 -5.002 6.958 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.216 -3.746 8.722 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.249 -4.929 9.155 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.447 -6.512 8.368 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.275 -6.318 9.693 1.00 0.00 H new ATOM 24 N ALA A 3 0.672 -7.385 5.631 1.00 0.00 N ATOM 25 CA ALA A 3 1.538 -7.216 4.482 1.00 0.00 C ATOM 26 C ALA A 3 0.802 -7.567 3.200 1.00 0.00 C ATOM 27 O ALA A 3 -0.028 -8.478 3.172 1.00 0.00 O ATOM 28 CB ALA A 3 2.784 -8.072 4.633 1.00 0.00 C ATOM 0 H ALA A 3 0.711 -8.314 6.051 1.00 0.00 H new ATOM 0 HA ALA A 3 1.839 -6.170 4.426 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.426 -7.936 3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.323 -7.774 5.532 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.498 -9.121 4.712 1.00 0.00 H new ATOM 34 N CYS A 4 1.100 -6.836 2.148 1.00 0.00 N ATOM 35 CA CYS A 4 0.502 -7.082 0.852 1.00 0.00 C ATOM 36 C CYS A 4 1.558 -6.938 -0.234 1.00 0.00 C ATOM 37 O CYS A 4 2.550 -6.225 -0.058 1.00 0.00 O ATOM 38 CB CYS A 4 -0.667 -6.122 0.614 1.00 0.00 C ATOM 39 SG CYS A 4 -0.263 -4.365 0.862 1.00 0.00 S ATOM 0 H CYS A 4 1.760 -6.058 2.165 1.00 0.00 H new ATOM 0 HA CYS A 4 0.110 -8.099 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.031 -6.258 -0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.484 -6.392 1.283 1.00 0.00 H new ATOM 44 N SER A 5 1.361 -7.633 -1.342 1.00 0.00 N ATOM 45 CA SER A 5 2.326 -7.616 -2.426 1.00 0.00 C ATOM 46 C SER A 5 1.706 -7.054 -3.698 1.00 0.00 C ATOM 47 O SER A 5 0.576 -7.390 -4.055 1.00 0.00 O ATOM 48 CB SER A 5 2.856 -9.029 -2.674 1.00 0.00 C ATOM 49 OG SER A 5 3.376 -9.594 -1.478 1.00 0.00 O ATOM 0 H SER A 5 0.541 -8.216 -1.513 1.00 0.00 H new ATOM 0 HA SER A 5 3.155 -6.969 -2.140 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.055 -9.659 -3.060 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.635 -9.001 -3.436 1.00 0.00 H new ATOM 0 HG SER A 5 3.707 -10.498 -1.660 1.00 0.00 H new ATOM 55 N CYS A 6 2.447 -6.187 -4.361 1.00 0.00 N ATOM 56 CA CYS A 6 2.022 -5.598 -5.621 1.00 0.00 C ATOM 57 C CYS A 6 3.128 -5.738 -6.663 1.00 0.00 C ATOM 58 O CYS A 6 3.901 -4.804 -6.909 1.00 0.00 O ATOM 59 CB CYS A 6 1.650 -4.121 -5.436 1.00 0.00 C ATOM 60 SG CYS A 6 0.180 -3.840 -4.391 1.00 0.00 S ATOM 0 H CYS A 6 3.362 -5.869 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 6 1.137 -6.131 -5.969 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.499 -3.597 -4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.474 -3.677 -6.416 1.00 0.00 H new ATOM 65 N GLY A 7 3.217 -6.925 -7.248 1.00 0.00 N ATOM 66 CA GLY A 7 4.192 -7.175 -8.287 1.00 0.00 C ATOM 67 C GLY A 7 5.606 -7.220 -7.754 1.00 0.00 C ATOM 68 O GLY A 7 6.007 -8.191 -7.112 1.00 0.00 O ATOM 0 H GLY A 7 2.626 -7.724 -7.018 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.962 -8.121 -8.777 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.118 -6.396 -9.046 1.00 0.00 H new ATOM 72 N ASN A 8 6.360 -6.165 -8.017 1.00 0.00 N ATOM 73 CA ASN A 8 7.742 -6.076 -7.558 1.00 0.00 C ATOM 74 C ASN A 8 7.821 -5.345 -6.226 1.00 0.00 C ATOM 75 O ASN A 8 8.866 -5.333 -5.573 1.00 0.00 O ATOM 76 CB ASN A 8 8.615 -5.350 -8.593 1.00 0.00 C ATOM 77 CG ASN A 8 8.258 -3.877 -8.749 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.104 -3.480 -8.593 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.249 -3.057 -9.065 1.00 0.00 N ATOM 0 H ASN A 8 6.040 -5.355 -8.547 1.00 0.00 H new ATOM 0 HA ASN A 8 8.115 -7.092 -7.429 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.661 -5.435 -8.300 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.513 -5.847 -9.558 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.067 -2.061 -9.187 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.194 -3.422 -9.186 1.00 0.00 H new ATOM 86 N SER A 9 6.715 -4.741 -5.820 1.00 0.00 N ATOM 87 CA SER A 9 6.694 -3.933 -4.618 1.00 0.00 C ATOM 88 C SER A 9 5.976 -4.667 -3.492 1.00 0.00 C ATOM 89 O SER A 9 4.838 -5.102 -3.657 1.00 0.00 O ATOM 90 CB SER A 9 5.997 -2.603 -4.906 1.00 0.00 C ATOM 91 OG SER A 9 6.535 -1.991 -6.066 1.00 0.00 O ATOM 0 H SER A 9 5.821 -4.797 -6.308 1.00 0.00 H new ATOM 0 HA SER A 9 7.720 -3.742 -4.304 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.928 -2.770 -5.040 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.111 -1.936 -4.052 1.00 0.00 H new ATOM 0 HG SER A 9 6.493 -2.619 -6.817 1.00 0.00 H new ATOM 97 N LYS A 10 6.645 -4.820 -2.358 1.00 0.00 N ATOM 98 CA LYS A 10 6.047 -5.437 -1.197 1.00 0.00 C ATOM 99 C LYS A 10 5.933 -4.412 -0.083 1.00 0.00 C ATOM 100 O LYS A 10 6.847 -3.616 0.121 1.00 0.00 O ATOM 101 CB LYS A 10 6.888 -6.628 -0.740 1.00 0.00 C ATOM 102 CG LYS A 10 6.654 -6.983 0.710 1.00 0.00 C ATOM 103 CD LYS A 10 7.471 -8.180 1.154 1.00 0.00 C ATOM 104 CE LYS A 10 7.147 -8.555 2.588 1.00 0.00 C ATOM 105 NZ LYS A 10 7.633 -7.538 3.560 1.00 0.00 N ATOM 0 H LYS A 10 7.611 -4.520 -2.223 1.00 0.00 H new ATOM 0 HA LYS A 10 5.051 -5.799 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.657 -7.492 -1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.944 -6.401 -0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.903 -6.125 1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.595 -7.193 0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.269 -9.027 0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.533 -7.954 1.064 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.069 -8.672 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.597 -9.520 2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.465 -7.876 4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.652 -7.382 3.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.122 -6.644 3.412 1.00 0.00 H new ATOM 119 N GLY A 11 4.815 -4.422 0.625 1.00 0.00 N ATOM 120 CA GLY A 11 4.620 -3.470 1.691 1.00 0.00 C ATOM 121 C GLY A 11 3.471 -3.838 2.601 1.00 0.00 C ATOM 122 O GLY A 11 3.176 -5.018 2.800 1.00 0.00 O ATOM 0 H GLY A 11 4.042 -5.072 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.535 -3.398 2.279 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.437 -2.484 1.263 1.00 0.00 H new ATOM 126 N ILE A 12 2.810 -2.822 3.126 1.00 0.00 N ATOM 127 CA ILE A 12 1.800 -3.001 4.157 1.00 0.00 C ATOM 128 C ILE A 12 0.517 -2.276 3.766 1.00 0.00 C ATOM 129 O ILE A 12 0.568 -1.149 3.271 1.00 0.00 O ATOM 130 CB ILE A 12 2.302 -2.441 5.513 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.642 -3.081 5.904 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.267 -2.651 6.610 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.585 -4.587 6.063 1.00 0.00 C ATOM 0 H ILE A 12 2.957 -1.851 2.851 1.00 0.00 H new ATOM 0 HA ILE A 12 1.603 -4.068 4.258 1.00 0.00 H new ATOM 0 HB ILE A 12 2.455 -1.368 5.395 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.385 -2.834 5.146 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.984 -2.640 6.841 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.646 -2.249 7.550 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.343 -2.138 6.342 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.070 -3.717 6.725 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.571 -4.961 6.340 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.868 -4.844 6.842 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.276 -5.041 5.121 1.00 0.00 H new ATOM 145 N TYR A 13 -0.629 -2.912 3.967 1.00 0.00 N ATOM 146 CA TYR A 13 -1.887 -2.239 3.711 1.00 0.00 C ATOM 147 C TYR A 13 -2.368 -1.573 4.990 1.00 0.00 C ATOM 148 O TYR A 13 -2.305 -2.155 6.075 1.00 0.00 O ATOM 149 CB TYR A 13 -2.958 -3.185 3.134 1.00 0.00 C ATOM 150 CG TYR A 13 -3.706 -4.030 4.147 1.00 0.00 C ATOM 151 CD1 TYR A 13 -4.880 -3.566 4.741 1.00 0.00 C ATOM 152 CD2 TYR A 13 -3.251 -5.297 4.496 1.00 0.00 C ATOM 153 CE1 TYR A 13 -5.571 -4.344 5.652 1.00 0.00 C ATOM 154 CE2 TYR A 13 -3.940 -6.077 5.407 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.097 -5.598 5.982 1.00 0.00 C ATOM 156 OH TYR A 13 -5.784 -6.376 6.893 1.00 0.00 O ATOM 0 H TYR A 13 -0.711 -3.873 4.300 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.717 -1.480 2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.683 -2.588 2.581 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.479 -3.851 2.416 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.254 -2.586 4.486 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.345 -5.678 4.048 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.479 -3.972 6.104 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.572 -7.059 5.667 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.269 -5.797 7.518 1.00 0.00 H new ATOM 166 N TRP A 14 -2.816 -0.344 4.852 1.00 0.00 N ATOM 167 CA TRP A 14 -3.235 0.458 5.982 1.00 0.00 C ATOM 168 C TRP A 14 -4.737 0.658 5.943 1.00 0.00 C ATOM 169 O TRP A 14 -5.320 0.820 4.871 1.00 0.00 O ATOM 170 CB TRP A 14 -2.528 1.810 5.947 1.00 0.00 C ATOM 171 CG TRP A 14 -1.051 1.730 6.168 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.126 1.158 5.343 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.326 2.257 7.284 1.00 0.00 C ATOM 174 NE1 TRP A 14 1.129 1.277 5.887 1.00 0.00 N ATOM 175 CE2 TRP A 14 1.032 1.954 7.078 1.00 0.00 C ATOM 176 CE3 TRP A 14 -0.698 2.951 8.441 1.00 0.00 C ATOM 177 CZ2 TRP A 14 2.021 2.324 7.985 1.00 0.00 C ATOM 178 CZ3 TRP A 14 0.285 3.317 9.340 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.630 3.004 9.107 1.00 0.00 C ATOM 0 H TRP A 14 -2.900 0.128 3.952 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.970 -0.058 6.905 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -2.716 2.282 4.982 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -2.964 2.457 6.708 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.349 0.681 4.400 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.991 0.921 5.475 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.733 3.196 8.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.059 2.083 7.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.012 3.853 10.237 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.375 3.306 9.828 1.00 0.00 H new ATOM 190 N PHE A 15 -5.362 0.651 7.102 1.00 0.00 N ATOM 191 CA PHE A 15 -6.802 0.808 7.172 1.00 0.00 C ATOM 192 C PHE A 15 -7.196 2.274 7.031 1.00 0.00 C ATOM 193 O PHE A 15 -6.890 3.091 7.899 1.00 0.00 O ATOM 194 CB PHE A 15 -7.347 0.256 8.490 1.00 0.00 C ATOM 195 CG PHE A 15 -7.332 -1.244 8.581 1.00 0.00 C ATOM 196 CD1 PHE A 15 -6.177 -1.920 8.934 1.00 0.00 C ATOM 197 CD2 PHE A 15 -8.479 -1.974 8.320 1.00 0.00 C ATOM 198 CE1 PHE A 15 -6.166 -3.299 9.025 1.00 0.00 C ATOM 199 CE2 PHE A 15 -8.474 -3.351 8.409 1.00 0.00 C ATOM 200 CZ PHE A 15 -7.317 -4.015 8.761 1.00 0.00 C ATOM 0 H PHE A 15 -4.900 0.539 8.004 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.235 0.244 6.346 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.760 0.665 9.313 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.370 0.607 8.623 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.275 -1.364 9.141 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.388 -1.460 8.044 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.259 -3.816 9.302 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.376 -3.909 8.203 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.311 -5.093 8.830 1.00 0.00 H new ATOM 210 N TYR A 16 -7.862 2.590 5.922 1.00 0.00 N ATOM 211 CA TYR A 16 -8.430 3.922 5.682 1.00 0.00 C ATOM 212 C TYR A 16 -7.356 5.016 5.741 1.00 0.00 C ATOM 213 O TYR A 16 -7.435 5.922 6.597 1.00 0.00 O ATOM 214 CB TYR A 16 -9.530 4.236 6.710 1.00 0.00 C ATOM 215 CG TYR A 16 -10.487 3.092 6.981 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.532 2.799 6.111 1.00 0.00 C ATOM 217 CD2 TYR A 16 -10.346 2.307 8.119 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.404 1.758 6.371 1.00 0.00 C ATOM 219 CE2 TYR A 16 -11.213 1.269 8.384 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.239 0.997 7.510 1.00 0.00 C ATOM 221 OH TYR A 16 -13.106 -0.039 7.780 1.00 0.00 O ATOM 0 H TYR A 16 -8.025 1.931 5.161 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.858 3.911 4.680 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.059 4.528 7.649 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.102 5.095 6.359 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.664 3.394 5.219 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.541 2.514 8.809 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.210 1.542 5.686 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.087 0.671 9.275 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.847 -0.472 8.620 1.00 0.00 H new ATOM 231 N ARG A 17 -6.360 4.938 4.837 1.00 0.00 N ATOM 232 CA ARG A 17 -5.289 5.933 4.808 1.00 0.00 C ATOM 233 C ARG A 17 -5.238 6.621 3.447 1.00 0.00 C ATOM 234 O ARG A 17 -4.864 6.010 2.451 1.00 0.00 O ATOM 235 CB ARG A 17 -3.937 5.280 5.125 1.00 0.00 C ATOM 236 CG ARG A 17 -3.870 4.678 6.517 1.00 0.00 C ATOM 237 CD ARG A 17 -3.818 5.741 7.601 1.00 0.00 C ATOM 238 NE ARG A 17 -4.007 5.161 8.930 1.00 0.00 N ATOM 239 CZ ARG A 17 -3.412 5.604 10.040 1.00 0.00 C ATOM 240 NH1 ARG A 17 -2.472 6.538 9.974 1.00 0.00 N ATOM 241 NH2 ARG A 17 -3.740 5.079 11.214 1.00 0.00 N ATOM 0 H ARG A 17 -6.281 4.206 4.131 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.497 6.684 5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.737 4.500 4.390 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.149 6.025 5.021 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.739 4.040 6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.989 4.041 6.593 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.858 6.256 7.561 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.589 6.489 7.416 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.637 4.363 9.015 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.199 6.923 9.070 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.023 6.871 10.827 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.443 4.342 11.264 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.289 5.413 12.066 1.00 0.00 H new ATOM 255 N PRO A 18 -5.619 7.906 3.392 1.00 0.00 N ATOM 256 CA PRO A 18 -5.682 8.674 2.139 1.00 0.00 C ATOM 257 C PRO A 18 -4.302 9.005 1.568 1.00 0.00 C ATOM 258 O PRO A 18 -4.198 9.637 0.494 1.00 0.00 O ATOM 259 CB PRO A 18 -6.410 9.967 2.535 1.00 0.00 C ATOM 260 CG PRO A 18 -6.948 9.724 3.908 1.00 0.00 C ATOM 261 CD PRO A 18 -6.040 8.714 4.540 1.00 0.00 C ATOM 0 HA PRO A 18 -6.183 8.104 1.356 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.729 10.818 2.526 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.213 10.194 1.834 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.967 10.647 4.488 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.972 9.354 3.865 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.192 9.185 5.038 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.558 8.116 5.290 1.00 0.00 H new ATOM 269 N SER A 19 -3.250 8.593 2.293 1.00 0.00 N ATOM 270 CA SER A 19 -1.879 8.832 1.866 1.00 0.00 C ATOM 271 C SER A 19 -0.950 7.783 2.461 1.00 0.00 C ATOM 272 O SER A 19 -1.119 7.377 3.611 1.00 0.00 O ATOM 273 CB SER A 19 -1.422 10.233 2.286 1.00 0.00 C ATOM 274 OG SER A 19 -2.270 11.231 1.740 1.00 0.00 O ATOM 0 H SER A 19 -3.332 8.093 3.178 1.00 0.00 H new ATOM 0 HA SER A 19 -1.841 8.763 0.779 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.420 10.308 3.373 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.397 10.400 1.953 1.00 0.00 H new ATOM 0 HG SER A 19 -1.959 12.116 2.024 1.00 0.00 H new ATOM 280 N CYS A 20 0.015 7.342 1.675 1.00 0.00 N ATOM 281 CA CYS A 20 0.994 6.372 2.137 1.00 0.00 C ATOM 282 C CYS A 20 2.192 7.082 2.750 1.00 0.00 C ATOM 283 O CYS A 20 2.764 7.978 2.129 1.00 0.00 O ATOM 284 CB CYS A 20 1.448 5.483 0.978 1.00 0.00 C ATOM 285 SG CYS A 20 0.132 4.421 0.301 1.00 0.00 S ATOM 0 H CYS A 20 0.143 7.641 0.708 1.00 0.00 H new ATOM 0 HA CYS A 20 0.529 5.746 2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.838 6.115 0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.271 4.853 1.317 1.00 0.00 H new ATOM 290 N PRO A 21 2.560 6.706 3.992 1.00 0.00 N ATOM 291 CA PRO A 21 3.721 7.271 4.692 1.00 0.00 C ATOM 292 C PRO A 21 4.967 7.318 3.810 1.00 0.00 C ATOM 293 O PRO A 21 5.563 6.286 3.484 1.00 0.00 O ATOM 294 CB PRO A 21 3.917 6.311 5.866 1.00 0.00 C ATOM 295 CG PRO A 21 2.552 5.798 6.155 1.00 0.00 C ATOM 296 CD PRO A 21 1.850 5.713 4.825 1.00 0.00 C ATOM 0 HA PRO A 21 3.559 8.306 4.994 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.599 5.501 5.608 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.341 6.822 6.731 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.596 4.821 6.636 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.021 6.464 6.835 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.917 4.712 4.400 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.790 5.950 4.915 1.00 0.00 H new ATOM 304 N THR A 22 5.355 8.527 3.435 1.00 0.00 N ATOM 305 CA THR A 22 6.447 8.726 2.495 1.00 0.00 C ATOM 306 C THR A 22 7.799 8.574 3.194 1.00 0.00 C ATOM 307 O THR A 22 8.843 8.495 2.548 1.00 0.00 O ATOM 308 CB THR A 22 6.346 10.117 1.822 1.00 0.00 C ATOM 309 OG1 THR A 22 7.291 10.234 0.750 1.00 0.00 O ATOM 310 CG2 THR A 22 6.578 11.233 2.828 1.00 0.00 C ATOM 0 H THR A 22 4.927 9.390 3.770 1.00 0.00 H new ATOM 0 HA THR A 22 6.369 7.961 1.722 1.00 0.00 H new ATOM 0 HB THR A 22 5.337 10.212 1.421 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.077 9.683 0.946 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.501 12.197 2.326 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.828 11.174 3.617 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.572 11.129 3.264 1.00 0.00 H new ATOM 318 N ASP A 23 7.757 8.485 4.519 1.00 0.00 N ATOM 319 CA ASP A 23 8.960 8.344 5.327 1.00 0.00 C ATOM 320 C ASP A 23 9.448 6.898 5.325 1.00 0.00 C ATOM 321 O ASP A 23 10.632 6.636 5.533 1.00 0.00 O ATOM 322 CB ASP A 23 8.700 8.821 6.762 1.00 0.00 C ATOM 323 CG ASP A 23 7.580 8.060 7.443 1.00 0.00 C ATOM 324 OD1 ASP A 23 6.517 7.866 6.814 1.00 0.00 O ATOM 325 OD2 ASP A 23 7.744 7.684 8.620 1.00 0.00 O ATOM 0 H ASP A 23 6.892 8.509 5.060 1.00 0.00 H new ATOM 0 HA ASP A 23 9.740 8.967 4.890 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.614 8.713 7.347 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.455 9.883 6.748 1.00 0.00 H new ATOM 330 N ARG A 24 8.533 5.962 5.090 1.00 0.00 N ATOM 331 CA ARG A 24 8.912 4.564 4.907 1.00 0.00 C ATOM 332 C ARG A 24 9.126 4.278 3.428 1.00 0.00 C ATOM 333 O ARG A 24 9.477 3.164 3.038 1.00 0.00 O ATOM 334 CB ARG A 24 7.862 3.613 5.491 1.00 0.00 C ATOM 335 CG ARG A 24 7.786 3.654 7.010 1.00 0.00 C ATOM 336 CD ARG A 24 6.827 2.609 7.561 1.00 0.00 C ATOM 337 NE ARG A 24 7.271 1.233 7.299 1.00 0.00 N ATOM 338 CZ ARG A 24 7.635 0.374 8.256 1.00 0.00 C ATOM 339 NH1 ARG A 24 7.644 0.756 9.526 1.00 0.00 N ATOM 340 NH2 ARG A 24 7.971 -0.874 7.947 1.00 0.00 N ATOM 0 H ARG A 24 7.532 6.143 5.022 1.00 0.00 H new ATOM 0 HA ARG A 24 9.843 4.391 5.446 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.885 3.866 5.079 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.088 2.595 5.174 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.780 3.490 7.427 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.465 4.645 7.330 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.719 2.752 8.636 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.842 2.758 7.119 1.00 0.00 H new ATOM 0 HE ARG A 24 7.303 0.915 6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.373 1.707 9.774 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.922 0.098 10.254 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.952 -1.181 6.975 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.248 -1.525 8.682 1.00 0.00 H new ATOM 354 N GLY A 25 8.898 5.300 2.611 1.00 0.00 N ATOM 355 CA GLY A 25 9.183 5.209 1.193 1.00 0.00 C ATOM 356 C GLY A 25 8.203 4.345 0.424 1.00 0.00 C ATOM 357 O GLY A 25 8.574 3.782 -0.625 1.00 0.00 O ATOM 0 H GLY A 25 8.517 6.198 2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.180 6.212 0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.188 4.809 1.059 1.00 0.00 H new ATOM 361 N TYR A 26 6.953 4.237 0.925 1.00 0.00 N ATOM 362 CA TYR A 26 5.931 3.468 0.220 1.00 0.00 C ATOM 363 C TYR A 26 5.765 4.016 -1.191 1.00 0.00 C ATOM 364 O TYR A 26 5.438 5.188 -1.370 1.00 0.00 O ATOM 365 CB TYR A 26 4.589 3.519 0.951 1.00 0.00 C ATOM 366 CG TYR A 26 4.582 2.832 2.304 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.759 1.459 2.410 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.384 3.553 3.472 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.740 0.827 3.638 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.361 2.928 4.704 1.00 0.00 C ATOM 371 CZ TYR A 26 4.540 1.565 4.781 1.00 0.00 C ATOM 372 OH TYR A 26 4.518 0.939 6.005 1.00 0.00 O ATOM 0 H TYR A 26 6.642 4.666 1.796 1.00 0.00 H new ATOM 0 HA TYR A 26 6.255 2.428 0.181 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.303 4.562 1.086 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.828 3.059 0.320 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.914 0.874 1.515 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.245 4.623 3.418 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.882 -0.242 3.700 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.203 3.506 5.603 1.00 0.00 H new ATOM 0 HH TYR A 26 5.095 0.147 5.978 1.00 0.00 H new ATOM 382 N THR A 27 5.991 3.177 -2.190 1.00 0.00 N ATOM 383 CA THR A 27 6.058 3.647 -3.560 1.00 0.00 C ATOM 384 C THR A 27 4.716 3.477 -4.269 1.00 0.00 C ATOM 385 O THR A 27 4.270 4.359 -5.002 1.00 0.00 O ATOM 386 CB THR A 27 7.161 2.895 -4.327 1.00 0.00 C ATOM 387 OG1 THR A 27 8.379 2.922 -3.567 1.00 0.00 O ATOM 388 CG2 THR A 27 7.402 3.518 -5.694 1.00 0.00 C ATOM 0 H THR A 27 6.130 2.173 -2.076 1.00 0.00 H new ATOM 0 HA THR A 27 6.298 4.710 -3.540 1.00 0.00 H new ATOM 0 HB THR A 27 6.835 1.865 -4.472 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.080 2.442 -4.055 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.186 2.966 -6.212 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.483 3.479 -6.279 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.710 4.556 -5.571 1.00 0.00 H new ATOM 396 N GLY A 28 4.067 2.354 -4.026 1.00 0.00 N ATOM 397 CA GLY A 28 2.822 2.055 -4.692 1.00 0.00 C ATOM 398 C GLY A 28 1.643 2.113 -3.752 1.00 0.00 C ATOM 399 O GLY A 28 1.803 2.032 -2.533 1.00 0.00 O ATOM 0 H GLY A 28 4.384 1.637 -3.373 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.669 2.762 -5.507 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.880 1.062 -5.138 1.00 0.00 H new ATOM 403 N SER A 29 0.459 2.269 -4.319 1.00 0.00 N ATOM 404 CA SER A 29 -0.763 2.317 -3.542 1.00 0.00 C ATOM 405 C SER A 29 -1.836 1.466 -4.210 1.00 0.00 C ATOM 406 O SER A 29 -2.554 1.928 -5.097 1.00 0.00 O ATOM 407 CB SER A 29 -1.239 3.766 -3.398 1.00 0.00 C ATOM 408 OG SER A 29 -0.217 4.586 -2.849 1.00 0.00 O ATOM 0 H SER A 29 0.320 2.365 -5.325 1.00 0.00 H new ATOM 0 HA SER A 29 -0.569 1.917 -2.547 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.537 4.153 -4.372 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.121 3.801 -2.758 1.00 0.00 H new ATOM 0 HG SER A 29 -0.178 4.455 -1.879 1.00 0.00 H new ATOM 414 N CYS A 30 -1.916 0.213 -3.804 1.00 0.00 N ATOM 415 CA CYS A 30 -2.914 -0.699 -4.333 1.00 0.00 C ATOM 416 C CYS A 30 -4.149 -0.662 -3.443 1.00 0.00 C ATOM 417 O CYS A 30 -4.033 -0.619 -2.218 1.00 0.00 O ATOM 418 CB CYS A 30 -2.340 -2.119 -4.393 1.00 0.00 C ATOM 419 SG CYS A 30 -0.732 -2.237 -5.249 1.00 0.00 S ATOM 0 H CYS A 30 -1.298 -0.199 -3.105 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.192 -0.395 -5.342 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.227 -2.497 -3.377 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.056 -2.768 -4.897 1.00 0.00 H new ATOM 424 N ARG A 31 -5.330 -0.656 -4.038 1.00 0.00 N ATOM 425 CA ARG A 31 -6.550 -0.594 -3.257 1.00 0.00 C ATOM 426 C ARG A 31 -6.883 -1.974 -2.709 1.00 0.00 C ATOM 427 O ARG A 31 -7.476 -2.811 -3.394 1.00 0.00 O ATOM 428 CB ARG A 31 -7.699 -0.040 -4.100 1.00 0.00 C ATOM 429 CG ARG A 31 -8.884 0.452 -3.279 1.00 0.00 C ATOM 430 CD ARG A 31 -9.877 -0.661 -2.970 1.00 0.00 C ATOM 431 NE ARG A 31 -10.108 -0.824 -1.533 1.00 0.00 N ATOM 432 CZ ARG A 31 -10.957 -0.087 -0.820 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.582 0.947 -1.375 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.158 -0.371 0.460 1.00 0.00 N ATOM 0 H ARG A 31 -5.468 -0.693 -5.048 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.401 0.083 -2.416 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.326 0.782 -4.710 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.041 -0.816 -4.785 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.522 0.882 -2.345 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.393 1.249 -3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.824 -0.446 -3.465 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.507 -1.599 -3.384 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.583 -1.551 -1.046 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.412 1.180 -2.353 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.231 1.507 -0.822 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.663 -1.151 0.893 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.807 0.190 1.011 1.00 0.00 H new ATOM 448 N TYR A 32 -6.483 -2.199 -1.470 1.00 0.00 N ATOM 449 CA TYR A 32 -6.692 -3.469 -0.805 1.00 0.00 C ATOM 450 C TYR A 32 -8.086 -3.492 -0.200 1.00 0.00 C ATOM 451 O TYR A 32 -8.613 -2.437 0.156 1.00 0.00 O ATOM 452 CB TYR A 32 -5.631 -3.661 0.286 1.00 0.00 C ATOM 453 CG TYR A 32 -5.522 -5.074 0.822 1.00 0.00 C ATOM 454 CD1 TYR A 32 -6.302 -5.508 1.891 1.00 0.00 C ATOM 455 CD2 TYR A 32 -4.624 -5.974 0.263 1.00 0.00 C ATOM 456 CE1 TYR A 32 -6.186 -6.796 2.381 1.00 0.00 C ATOM 457 CE2 TYR A 32 -4.502 -7.260 0.748 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.285 -7.667 1.806 1.00 0.00 C ATOM 459 OH TYR A 32 -5.166 -8.946 2.297 1.00 0.00 O ATOM 0 H TYR A 32 -6.004 -1.504 -0.897 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.602 -4.283 -1.524 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.661 -3.362 -0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.856 -2.989 1.114 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.008 -4.828 2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.009 -5.661 -0.568 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.798 -7.118 3.210 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.796 -7.944 0.300 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.489 -9.433 1.782 1.00 0.00 H new ATOM 469 N PHE A 33 -8.681 -4.668 -0.094 1.00 0.00 N ATOM 470 CA PHE A 33 -10.060 -4.800 0.370 1.00 0.00 C ATOM 471 C PHE A 33 -10.310 -3.979 1.640 1.00 0.00 C ATOM 472 O PHE A 33 -11.318 -3.276 1.749 1.00 0.00 O ATOM 473 CB PHE A 33 -10.380 -6.275 0.622 1.00 0.00 C ATOM 474 CG PHE A 33 -11.849 -6.572 0.732 1.00 0.00 C ATOM 475 CD1 PHE A 33 -12.630 -6.692 -0.407 1.00 0.00 C ATOM 476 CD2 PHE A 33 -12.450 -6.740 1.970 1.00 0.00 C ATOM 477 CE1 PHE A 33 -13.980 -6.970 -0.314 1.00 0.00 C ATOM 478 CE2 PHE A 33 -13.799 -7.019 2.066 1.00 0.00 C ATOM 479 CZ PHE A 33 -14.563 -7.135 0.924 1.00 0.00 C ATOM 0 H PHE A 33 -8.230 -5.554 -0.324 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.718 -4.411 -0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.959 -6.871 -0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -9.886 -6.591 1.541 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.177 -6.567 -1.379 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.857 -6.652 2.868 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.577 -7.058 -1.209 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.256 -7.146 3.036 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.618 -7.355 1.000 1.00 0.00 H new ATOM 489 N LEU A 34 -9.365 -4.031 2.575 1.00 0.00 N ATOM 490 CA LEU A 34 -9.543 -3.382 3.869 1.00 0.00 C ATOM 491 C LEU A 34 -8.922 -1.986 3.924 1.00 0.00 C ATOM 492 O LEU A 34 -9.108 -1.268 4.907 1.00 0.00 O ATOM 493 CB LEU A 34 -8.972 -4.243 5.004 1.00 0.00 C ATOM 494 CG LEU A 34 -9.682 -5.581 5.244 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.187 -5.409 5.143 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.190 -6.646 4.276 1.00 0.00 C ATOM 0 H LEU A 34 -8.473 -4.513 2.461 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.619 -3.271 4.003 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.922 -4.443 4.791 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.005 -3.664 5.927 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.441 -5.916 6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.675 -6.368 5.316 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.522 -4.691 5.891 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.446 -5.044 4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.711 -7.583 4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.387 -6.327 3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.118 -6.792 4.410 1.00 0.00 H new ATOM 508 N GLY A 35 -8.188 -1.587 2.892 1.00 0.00 N ATOM 509 CA GLY A 35 -7.610 -0.257 2.909 1.00 0.00 C ATOM 510 C GLY A 35 -6.561 -0.027 1.842 1.00 0.00 C ATOM 511 O GLY A 35 -6.616 -0.601 0.757 1.00 0.00 O ATOM 0 H GLY A 35 -7.986 -2.145 2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.407 0.476 2.784 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.163 -0.079 3.887 1.00 0.00 H new ATOM 515 N THR A 36 -5.597 0.809 2.170 1.00 0.00 N ATOM 516 CA THR A 36 -4.596 1.254 1.219 1.00 0.00 C ATOM 517 C THR A 36 -3.334 0.399 1.315 1.00 0.00 C ATOM 518 O THR A 36 -2.581 0.500 2.280 1.00 0.00 O ATOM 519 CB THR A 36 -4.234 2.727 1.482 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.425 3.470 1.803 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.557 3.346 0.266 1.00 0.00 C ATOM 0 H THR A 36 -5.484 1.200 3.105 1.00 0.00 H new ATOM 0 HA THR A 36 -5.014 1.152 0.218 1.00 0.00 H new ATOM 0 HB THR A 36 -3.539 2.766 2.321 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.198 4.415 1.927 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.311 4.387 0.477 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.644 2.796 0.039 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.231 3.299 -0.589 1.00 0.00 H new ATOM 529 N CYS A 37 -3.114 -0.444 0.317 1.00 0.00 N ATOM 530 CA CYS A 37 -1.928 -1.288 0.271 1.00 0.00 C ATOM 531 C CYS A 37 -0.738 -0.482 -0.227 1.00 0.00 C ATOM 532 O CYS A 37 -0.545 -0.306 -1.433 1.00 0.00 O ATOM 533 CB CYS A 37 -2.163 -2.509 -0.629 1.00 0.00 C ATOM 534 SG CYS A 37 -0.678 -3.520 -0.935 1.00 0.00 S ATOM 0 H CYS A 37 -3.745 -0.562 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.717 -1.647 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.928 -3.138 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.559 -2.168 -1.586 1.00 0.00 H new ATOM 539 N CYS A 38 0.041 0.025 0.709 1.00 0.00 N ATOM 540 CA CYS A 38 1.189 0.847 0.386 1.00 0.00 C ATOM 541 C CYS A 38 2.428 -0.028 0.254 1.00 0.00 C ATOM 542 O CYS A 38 2.875 -0.643 1.224 1.00 0.00 O ATOM 543 CB CYS A 38 1.379 1.909 1.466 1.00 0.00 C ATOM 544 SG CYS A 38 -0.081 2.976 1.712 1.00 0.00 S ATOM 0 H CYS A 38 -0.103 -0.120 1.708 1.00 0.00 H new ATOM 0 HA CYS A 38 1.025 1.351 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.621 1.417 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.233 2.533 1.203 1.00 0.00 H new ATOM 549 N THR A 39 2.974 -0.086 -0.949 1.00 0.00 N ATOM 550 CA THR A 39 4.055 -1.008 -1.247 1.00 0.00 C ATOM 551 C THR A 39 5.322 -0.305 -1.743 1.00 0.00 C ATOM 552 O THR A 39 5.320 0.356 -2.774 1.00 0.00 O ATOM 553 CB THR A 39 3.598 -2.035 -2.298 1.00 0.00 C ATOM 554 OG1 THR A 39 2.763 -1.396 -3.280 1.00 0.00 O ATOM 555 CG2 THR A 39 2.843 -3.177 -1.644 1.00 0.00 C ATOM 0 H THR A 39 2.685 0.496 -1.736 1.00 0.00 H new ATOM 0 HA THR A 39 4.305 -1.507 -0.311 1.00 0.00 H new ATOM 0 HB THR A 39 4.483 -2.442 -2.787 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.067 -2.020 -3.574 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.530 -3.890 -2.407 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.491 -3.677 -0.924 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.965 -2.786 -1.131 1.00 0.00 H new ATOM 563 N PRO A 40 6.407 -0.369 -0.968 1.00 0.00 N ATOM 564 CA PRO A 40 7.737 -0.047 -1.436 1.00 0.00 C ATOM 565 C PRO A 40 8.560 -1.316 -1.704 1.00 0.00 C ATOM 566 O PRO A 40 8.378 -1.991 -2.719 1.00 0.00 O ATOM 567 CB PRO A 40 8.292 0.743 -0.249 1.00 0.00 C ATOM 568 CG PRO A 40 7.574 0.202 0.960 1.00 0.00 C ATOM 569 CD PRO A 40 6.439 -0.670 0.460 1.00 0.00 C ATOM 0 HA PRO A 40 7.759 0.497 -2.380 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.370 0.610 -0.158 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.111 1.811 -0.368 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.255 -0.376 1.585 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.190 1.016 1.575 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.628 -1.727 0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.495 -0.424 0.947 1.00 0.00 H new ATOM 577 N ALA A 41 9.429 -1.651 -0.762 1.00 0.00 N ATOM 578 CA ALA A 41 10.213 -2.874 -0.803 1.00 0.00 C ATOM 579 C ALA A 41 10.425 -3.339 0.626 1.00 0.00 C ATOM 580 O ALA A 41 11.495 -3.826 1.002 1.00 0.00 O ATOM 581 CB ALA A 41 11.544 -2.640 -1.503 1.00 0.00 C ATOM 0 H ALA A 41 9.611 -1.075 0.060 1.00 0.00 H new ATOM 0 HA ALA A 41 9.685 -3.640 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 41 12.114 -3.569 -1.522 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.364 -2.304 -2.524 1.00 0.00 H new ATOM 0 HB3 ALA A 41 12.109 -1.879 -0.965 1.00 0.00 H new ATOM 587 N ASP A 42 9.374 -3.174 1.416 1.00 0.00 N ATOM 588 CA ASP A 42 9.439 -3.367 2.851 1.00 0.00 C ATOM 589 C ASP A 42 8.941 -4.751 3.212 1.00 0.00 C ATOM 590 O ASP A 42 7.717 -4.974 3.173 1.00 0.00 O ATOM 591 CB ASP A 42 8.606 -2.294 3.560 1.00 0.00 C ATOM 592 CG ASP A 42 8.726 -2.359 5.066 1.00 0.00 C ATOM 593 OD1 ASP A 42 9.867 -2.373 5.577 1.00 0.00 O ATOM 594 OD2 ASP A 42 7.681 -2.363 5.751 1.00 0.00 O ATOM 595 OXT ASP A 42 9.783 -5.626 3.509 1.00 0.00 O ATOM 0 H ASP A 42 8.452 -2.902 1.076 1.00 0.00 H new ATOM 0 HA ASP A 42 10.475 -3.276 3.177 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.923 -1.309 3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.559 -2.408 3.278 1.00 0.00 H new TER 600 ASP A 42