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+ -101:sc= 0.0621 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 134:sc= -0.104 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 9 SER OG : rot 170:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= -0.638 (180deg=-1.33) USER MOD Single : A 13 TYR OH : rot 142:sc= 0.181 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 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= 1.26 USER MOD Single : A 39 THR OG1 : rot 39:sc= 0.251 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.298 -9.070 11.365 1.00 0.00 N ATOM 2 CA GLY A 1 0.833 -8.137 10.351 1.00 0.00 C ATOM 3 C GLY A 1 -0.140 -7.921 9.216 1.00 0.00 C ATOM 4 O GLY A 1 -1.034 -8.740 8.994 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.061 -8.530 12.178 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.476 -9.627 10.950 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.054 -9.710 11.681 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.060 -7.180 10.822 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.771 -8.528 9.956 1.00 0.00 H new ATOM 10 N THR A 2 0.029 -6.823 8.498 1.00 0.00 N ATOM 11 CA THR A 2 -0.823 -6.511 7.366 1.00 0.00 C ATOM 12 C THR A 2 0.012 -6.350 6.095 1.00 0.00 C ATOM 13 O THR A 2 -0.028 -5.311 5.430 1.00 0.00 O ATOM 14 CB THR A 2 -1.647 -5.232 7.625 1.00 0.00 C ATOM 15 OG1 THR A 2 -0.804 -4.187 8.128 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.768 -5.499 8.616 1.00 0.00 C ATOM 0 H THR A 2 0.754 -6.130 8.682 1.00 0.00 H new ATOM 0 HA THR A 2 -1.516 -7.342 7.231 1.00 0.00 H new ATOM 0 HB THR A 2 -2.084 -4.919 6.677 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.998 -3.353 7.652 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.334 -4.582 8.781 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.431 -6.267 8.217 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.345 -5.840 9.561 1.00 0.00 H new ATOM 24 N ALA A 3 0.768 -7.391 5.767 1.00 0.00 N ATOM 25 CA ALA A 3 1.650 -7.366 4.608 1.00 0.00 C ATOM 26 C ALA A 3 0.856 -7.464 3.309 1.00 0.00 C ATOM 27 O ALA A 3 -0.068 -8.275 3.186 1.00 0.00 O ATOM 28 CB ALA A 3 2.678 -8.485 4.696 1.00 0.00 C ATOM 0 H ALA A 3 0.787 -8.266 6.290 1.00 0.00 H new ATOM 0 HA ALA A 3 2.177 -6.412 4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.328 -8.451 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.276 -8.359 5.599 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.167 -9.447 4.731 1.00 0.00 H new ATOM 34 N CYS A 4 1.225 -6.636 2.346 1.00 0.00 N ATOM 35 CA CYS A 4 0.553 -6.596 1.059 1.00 0.00 C ATOM 36 C CYS A 4 1.581 -6.524 -0.065 1.00 0.00 C ATOM 37 O CYS A 4 2.691 -6.023 0.134 1.00 0.00 O ATOM 38 CB CYS A 4 -0.388 -5.391 0.997 1.00 0.00 C ATOM 39 SG CYS A 4 -1.252 -5.197 -0.596 1.00 0.00 S ATOM 0 H CYS A 4 1.997 -5.975 2.434 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.035 -7.506 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.130 -5.482 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.185 -4.486 1.199 1.00 0.00 H new ATOM 44 N SER A 5 1.216 -7.023 -1.236 1.00 0.00 N ATOM 45 CA SER A 5 2.123 -7.044 -2.372 1.00 0.00 C ATOM 46 C SER A 5 1.458 -6.447 -3.613 1.00 0.00 C ATOM 47 O SER A 5 0.308 -6.759 -3.930 1.00 0.00 O ATOM 48 CB SER A 5 2.575 -8.477 -2.656 1.00 0.00 C ATOM 49 OG SER A 5 3.084 -9.092 -1.482 1.00 0.00 O ATOM 0 H SER A 5 0.295 -7.420 -1.424 1.00 0.00 H new ATOM 0 HA SER A 5 2.994 -6.437 -2.126 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.736 -9.057 -3.040 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.342 -8.474 -3.431 1.00 0.00 H new ATOM 0 HG SER A 5 3.365 -10.008 -1.688 1.00 0.00 H new ATOM 55 N CYS A 6 2.189 -5.584 -4.301 1.00 0.00 N ATOM 56 CA CYS A 6 1.714 -4.958 -5.526 1.00 0.00 C ATOM 57 C CYS A 6 2.688 -5.225 -6.662 1.00 0.00 C ATOM 58 O CYS A 6 3.637 -4.463 -6.867 1.00 0.00 O ATOM 59 CB CYS A 6 1.555 -3.449 -5.341 1.00 0.00 C ATOM 60 SG CYS A 6 0.236 -2.962 -4.185 1.00 0.00 S ATOM 0 H CYS A 6 3.129 -5.297 -4.026 1.00 0.00 H new ATOM 0 HA CYS A 6 0.742 -5.388 -5.769 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.500 -3.038 -4.987 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.354 -2.996 -6.312 1.00 0.00 H new ATOM 65 N GLY A 7 2.460 -6.317 -7.382 1.00 0.00 N ATOM 66 CA GLY A 7 3.312 -6.666 -8.502 1.00 0.00 C ATOM 67 C GLY A 7 4.750 -6.904 -8.085 1.00 0.00 C ATOM 68 O GLY A 7 5.105 -7.995 -7.637 1.00 0.00 O ATOM 0 H GLY A 7 1.696 -6.970 -7.208 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.924 -7.563 -8.984 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.279 -5.867 -9.242 1.00 0.00 H new ATOM 72 N ASN A 8 5.569 -5.877 -8.220 1.00 0.00 N ATOM 73 CA ASN A 8 6.974 -5.958 -7.849 1.00 0.00 C ATOM 74 C ASN A 8 7.172 -5.518 -6.404 1.00 0.00 C ATOM 75 O ASN A 8 7.985 -6.084 -5.673 1.00 0.00 O ATOM 76 CB ASN A 8 7.808 -5.063 -8.770 1.00 0.00 C ATOM 77 CG ASN A 8 9.287 -5.092 -8.443 1.00 0.00 C ATOM 78 OD1 ASN A 8 9.832 -6.120 -8.038 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.942 -3.957 -8.596 1.00 0.00 N ATOM 0 H ASN A 8 5.284 -4.969 -8.587 1.00 0.00 H new ATOM 0 HA ASN A 8 7.298 -6.994 -7.952 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.664 -5.379 -9.803 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.445 -4.038 -8.697 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.937 -3.909 -8.376 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.454 -3.128 -8.934 1.00 0.00 H new ATOM 86 N SER A 9 6.401 -4.524 -5.992 1.00 0.00 N ATOM 87 CA SER A 9 6.589 -3.892 -4.698 1.00 0.00 C ATOM 88 C SER A 9 5.897 -4.678 -3.590 1.00 0.00 C ATOM 89 O SER A 9 4.829 -5.253 -3.794 1.00 0.00 O ATOM 90 CB SER A 9 6.048 -2.465 -4.755 1.00 0.00 C ATOM 91 OG SER A 9 6.635 -1.747 -5.831 1.00 0.00 O ATOM 0 H SER A 9 5.634 -4.136 -6.541 1.00 0.00 H new ATOM 0 HA SER A 9 7.655 -3.873 -4.469 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.965 -2.486 -4.874 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.256 -1.954 -3.815 1.00 0.00 H new ATOM 0 HG SER A 9 6.164 -0.896 -5.952 1.00 0.00 H new ATOM 97 N LYS A 10 6.514 -4.713 -2.417 1.00 0.00 N ATOM 98 CA LYS A 10 5.928 -5.397 -1.274 1.00 0.00 C ATOM 99 C LYS A 10 6.013 -4.519 -0.036 1.00 0.00 C ATOM 100 O LYS A 10 7.040 -3.893 0.216 1.00 0.00 O ATOM 101 CB LYS A 10 6.626 -6.741 -1.037 1.00 0.00 C ATOM 102 CG LYS A 10 8.089 -6.635 -0.635 1.00 0.00 C ATOM 103 CD LYS A 10 8.729 -8.005 -0.461 1.00 0.00 C ATOM 104 CE LYS A 10 8.584 -8.543 0.960 1.00 0.00 C ATOM 105 NZ LYS A 10 7.168 -8.782 1.360 1.00 0.00 N ATOM 0 H LYS A 10 7.418 -4.277 -2.233 1.00 0.00 H new ATOM 0 HA LYS A 10 4.877 -5.593 -1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.088 -7.282 -0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.556 -7.337 -1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.634 -6.073 -1.393 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.170 -6.075 0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.273 -8.707 -1.160 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.787 -7.943 -0.716 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.141 -9.476 1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.036 -7.837 1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.140 -9.454 2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.733 -7.884 1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.641 -9.175 0.554 1.00 0.00 H new ATOM 119 N GLY A 11 4.932 -4.454 0.721 1.00 0.00 N ATOM 120 CA GLY A 11 4.917 -3.611 1.894 1.00 0.00 C ATOM 121 C GLY A 11 3.752 -3.899 2.807 1.00 0.00 C ATOM 122 O GLY A 11 3.400 -5.056 3.029 1.00 0.00 O ATOM 0 H GLY A 11 4.068 -4.967 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.847 -3.748 2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.880 -2.567 1.584 1.00 0.00 H new ATOM 126 N ILE A 12 3.141 -2.841 3.314 1.00 0.00 N ATOM 127 CA ILE A 12 2.098 -2.958 4.320 1.00 0.00 C ATOM 128 C ILE A 12 0.859 -2.195 3.874 1.00 0.00 C ATOM 129 O ILE A 12 0.966 -1.086 3.342 1.00 0.00 O ATOM 130 CB ILE A 12 2.585 -2.396 5.681 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.851 -3.125 6.156 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.489 -2.492 6.735 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.668 -4.615 6.347 1.00 0.00 C ATOM 0 H ILE A 12 3.353 -1.881 3.042 1.00 0.00 H new ATOM 0 HA ILE A 12 1.855 -4.014 4.440 1.00 0.00 H new ATOM 0 HB ILE A 12 2.830 -1.344 5.537 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.648 -2.957 5.432 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.179 -2.686 7.098 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.857 -2.091 7.680 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.621 -1.918 6.411 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.204 -3.535 6.870 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.606 -5.057 6.683 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.895 -4.794 7.094 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.371 -5.069 5.402 1.00 0.00 H new ATOM 145 N TYR A 13 -0.315 -2.780 4.062 1.00 0.00 N ATOM 146 CA TYR A 13 -1.536 -2.080 3.717 1.00 0.00 C ATOM 147 C TYR A 13 -2.164 -1.481 4.966 1.00 0.00 C ATOM 148 O TYR A 13 -2.189 -2.100 6.033 1.00 0.00 O ATOM 149 CB TYR A 13 -2.526 -2.981 2.957 1.00 0.00 C ATOM 150 CG TYR A 13 -3.384 -3.892 3.807 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.948 -5.158 4.175 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.648 -3.487 4.218 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.746 -5.992 4.935 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.449 -4.315 4.974 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.996 -5.565 5.331 1.00 0.00 C ATOM 156 OH TYR A 13 -5.799 -6.390 6.083 1.00 0.00 O ATOM 0 H TYR A 13 -0.444 -3.717 4.443 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.279 -1.268 3.036 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.184 -2.345 2.364 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.962 -3.596 2.256 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.971 -5.496 3.863 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.008 -2.507 3.940 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.393 -6.973 5.217 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.429 -3.984 5.285 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.276 -5.859 6.754 1.00 0.00 H new ATOM 166 N TRP A 14 -2.642 -0.259 4.824 1.00 0.00 N ATOM 167 CA TRP A 14 -3.198 0.491 5.931 1.00 0.00 C ATOM 168 C TRP A 14 -4.709 0.576 5.783 1.00 0.00 C ATOM 169 O TRP A 14 -5.226 0.685 4.669 1.00 0.00 O ATOM 170 CB TRP A 14 -2.590 1.895 5.970 1.00 0.00 C ATOM 171 CG TRP A 14 -1.103 1.913 6.172 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.146 1.453 5.310 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.401 2.446 7.299 1.00 0.00 C ATOM 174 NE1 TRP A 14 1.103 1.647 5.846 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.973 2.259 7.064 1.00 0.00 C ATOM 176 CE3 TRP A 14 -0.804 3.061 8.488 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.946 2.663 7.975 1.00 0.00 C ATOM 178 CZ3 TRP A 14 0.162 3.463 9.389 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.523 3.262 9.129 1.00 0.00 C ATOM 0 H TRP A 14 -2.655 0.241 3.935 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.961 -0.018 6.865 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -2.825 2.407 5.037 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.062 2.462 6.773 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.344 1.003 4.348 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.984 1.379 5.408 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.852 3.219 8.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.996 2.509 7.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.137 3.941 10.310 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.254 3.587 9.855 1.00 0.00 H new ATOM 190 N PHE A 15 -5.414 0.540 6.901 1.00 0.00 N ATOM 191 CA PHE A 15 -6.867 0.478 6.879 1.00 0.00 C ATOM 192 C PHE A 15 -7.488 1.847 6.616 1.00 0.00 C ATOM 193 O PHE A 15 -7.220 2.811 7.332 1.00 0.00 O ATOM 194 CB PHE A 15 -7.398 -0.093 8.197 1.00 0.00 C ATOM 195 CG PHE A 15 -6.961 -1.506 8.461 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.559 -2.561 7.795 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.951 -1.777 9.370 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.160 -3.862 8.029 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.547 -3.076 9.608 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.153 -4.120 8.937 1.00 0.00 C ATOM 0 H PHE A 15 -5.005 0.553 7.835 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.153 -0.182 6.060 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.064 0.541 9.018 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.487 -0.054 8.187 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.347 -2.365 7.083 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.475 -0.964 9.898 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.635 -4.676 7.502 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.758 -3.275 10.318 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.839 -5.137 9.122 1.00 0.00 H new ATOM 210 N TYR A 16 -8.279 1.904 5.547 1.00 0.00 N ATOM 211 CA TYR A 16 -9.141 3.047 5.219 1.00 0.00 C ATOM 212 C TYR A 16 -8.435 4.404 5.248 1.00 0.00 C ATOM 213 O TYR A 16 -9.061 5.424 5.602 1.00 0.00 O ATOM 214 CB TYR A 16 -10.359 3.074 6.142 1.00 0.00 C ATOM 215 CG TYR A 16 -11.368 1.990 5.839 1.00 0.00 C ATOM 216 CD1 TYR A 16 -12.220 2.095 4.744 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.475 0.866 6.646 1.00 0.00 C ATOM 218 CE1 TYR A 16 -13.149 1.111 4.467 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.401 -0.122 6.374 1.00 0.00 C ATOM 220 CZ TYR A 16 -13.235 0.006 5.283 1.00 0.00 C ATOM 221 OH TYR A 16 -14.165 -0.972 5.013 1.00 0.00 O ATOM 0 H TYR A 16 -8.343 1.145 4.869 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.448 2.893 4.185 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.025 2.971 7.174 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.846 4.046 6.060 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.154 2.960 4.100 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.823 0.762 7.501 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.805 1.208 3.614 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.472 -0.990 7.012 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.095 -1.684 5.683 1.00 0.00 H new ATOM 231 N ARG A 17 -7.146 4.433 4.887 1.00 0.00 N ATOM 232 CA ARG A 17 -6.485 5.708 4.663 1.00 0.00 C ATOM 233 C ARG A 17 -6.223 5.910 3.173 1.00 0.00 C ATOM 234 O ARG A 17 -5.428 5.194 2.566 1.00 0.00 O ATOM 235 CB ARG A 17 -5.185 5.844 5.466 1.00 0.00 C ATOM 236 CG ARG A 17 -4.150 4.775 5.175 1.00 0.00 C ATOM 237 CD ARG A 17 -2.752 5.231 5.568 1.00 0.00 C ATOM 238 NE ARG A 17 -2.643 5.572 6.986 1.00 0.00 N ATOM 239 CZ ARG A 17 -1.873 6.559 7.449 1.00 0.00 C ATOM 240 NH1 ARG A 17 -1.250 7.366 6.596 1.00 0.00 N ATOM 241 NH2 ARG A 17 -1.749 6.754 8.758 1.00 0.00 N ATOM 0 H ARG A 17 -6.561 3.609 4.749 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.157 6.489 5.019 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.747 6.821 5.261 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.425 5.819 6.529 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.403 3.865 5.718 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.169 4.528 4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.038 4.441 5.333 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.476 6.099 4.968 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.184 5.027 7.657 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.361 7.230 5.591 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.661 8.121 6.946 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.243 6.148 9.413 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.159 7.509 9.107 1.00 0.00 H new ATOM 255 N PRO A 18 -6.916 6.874 2.556 1.00 0.00 N ATOM 256 CA PRO A 18 -6.733 7.197 1.140 1.00 0.00 C ATOM 257 C PRO A 18 -5.477 8.033 0.899 1.00 0.00 C ATOM 258 O PRO A 18 -5.251 8.544 -0.220 1.00 0.00 O ATOM 259 CB PRO A 18 -7.995 7.989 0.799 1.00 0.00 C ATOM 260 CG PRO A 18 -8.406 8.630 2.080 1.00 0.00 C ATOM 261 CD PRO A 18 -7.947 7.718 3.189 1.00 0.00 C ATOM 0 HA PRO A 18 -6.598 6.309 0.523 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.797 8.736 0.030 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.779 7.336 0.415 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.956 9.618 2.180 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.487 8.767 2.114 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.540 8.283 4.027 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.770 7.118 3.578 1.00 0.00 H new ATOM 269 N SER A 19 -4.672 8.164 1.963 1.00 0.00 N ATOM 270 CA SER A 19 -3.420 8.884 1.902 1.00 0.00 C ATOM 271 C SER A 19 -2.284 7.966 2.333 1.00 0.00 C ATOM 272 O SER A 19 -2.202 7.566 3.499 1.00 0.00 O ATOM 273 CB SER A 19 -3.482 10.127 2.796 1.00 0.00 C ATOM 274 OG SER A 19 -2.254 10.836 2.795 1.00 0.00 O ATOM 0 H SER A 19 -4.881 7.771 2.881 1.00 0.00 H new ATOM 0 HA SER A 19 -3.239 9.211 0.878 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.281 10.783 2.452 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.730 9.830 3.815 1.00 0.00 H new ATOM 0 HG SER A 19 -2.330 11.623 3.374 1.00 0.00 H new ATOM 280 N CYS A 20 -1.432 7.611 1.389 1.00 0.00 N ATOM 281 CA CYS A 20 -0.302 6.746 1.671 1.00 0.00 C ATOM 282 C CYS A 20 0.869 7.584 2.166 1.00 0.00 C ATOM 283 O CYS A 20 1.223 8.592 1.551 1.00 0.00 O ATOM 284 CB CYS A 20 0.095 5.960 0.417 1.00 0.00 C ATOM 285 SG CYS A 20 1.445 4.763 0.678 1.00 0.00 S ATOM 0 H CYS A 20 -1.502 7.910 0.416 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.583 6.032 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.780 5.428 0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.394 6.664 -0.359 1.00 0.00 H new ATOM 290 N PRO A 21 1.459 7.201 3.308 1.00 0.00 N ATOM 291 CA PRO A 21 2.613 7.901 3.873 1.00 0.00 C ATOM 292 C PRO A 21 3.879 7.655 3.060 1.00 0.00 C ATOM 293 O PRO A 21 3.852 6.965 2.046 1.00 0.00 O ATOM 294 CB PRO A 21 2.745 7.292 5.268 1.00 0.00 C ATOM 295 CG PRO A 21 2.160 5.930 5.142 1.00 0.00 C ATOM 296 CD PRO A 21 1.049 6.052 4.136 1.00 0.00 C ATOM 0 HA PRO A 21 2.480 8.983 3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.787 7.248 5.584 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.212 7.885 6.011 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.910 5.212 4.811 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.782 5.577 6.101 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.945 5.145 3.541 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.088 6.228 4.619 1.00 0.00 H new ATOM 304 N THR A 22 4.989 8.210 3.511 1.00 0.00 N ATOM 305 CA THR A 22 6.252 8.054 2.811 1.00 0.00 C ATOM 306 C THR A 22 7.357 7.657 3.779 1.00 0.00 C ATOM 307 O THR A 22 8.515 8.023 3.604 1.00 0.00 O ATOM 308 CB THR A 22 6.638 9.355 2.084 1.00 0.00 C ATOM 309 OG1 THR A 22 6.364 10.488 2.927 1.00 0.00 O ATOM 310 CG2 THR A 22 5.877 9.490 0.771 1.00 0.00 C ATOM 0 H THR A 22 5.042 8.773 4.360 1.00 0.00 H new ATOM 0 HA THR A 22 6.129 7.262 2.072 1.00 0.00 H new ATOM 0 HB THR A 22 7.704 9.320 1.861 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.614 11.312 2.459 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.167 10.417 0.276 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.113 8.644 0.125 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.806 9.505 0.971 1.00 0.00 H new ATOM 318 N ASP A 23 6.992 6.869 4.784 1.00 0.00 N ATOM 319 CA ASP A 23 7.913 6.530 5.865 1.00 0.00 C ATOM 320 C ASP A 23 8.905 5.459 5.443 1.00 0.00 C ATOM 321 O ASP A 23 10.022 5.413 5.949 1.00 0.00 O ATOM 322 CB ASP A 23 7.145 6.057 7.103 1.00 0.00 C ATOM 323 CG ASP A 23 6.428 7.189 7.808 1.00 0.00 C ATOM 324 OD1 ASP A 23 5.398 7.661 7.283 1.00 0.00 O ATOM 325 OD2 ASP A 23 6.884 7.608 8.891 1.00 0.00 O ATOM 0 H ASP A 23 6.065 6.452 4.874 1.00 0.00 H new ATOM 0 HA ASP A 23 8.469 7.436 6.108 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.419 5.299 6.809 1.00 0.00 H new ATOM 0 HB3 ASP A 23 7.838 5.582 7.797 1.00 0.00 H new ATOM 330 N ARG A 24 8.503 4.608 4.510 1.00 0.00 N ATOM 331 CA ARG A 24 9.370 3.527 4.043 1.00 0.00 C ATOM 332 C ARG A 24 9.844 3.767 2.616 1.00 0.00 C ATOM 333 O ARG A 24 10.436 2.882 1.996 1.00 0.00 O ATOM 334 CB ARG A 24 8.646 2.182 4.089 1.00 0.00 C ATOM 335 CG ARG A 24 8.375 1.648 5.475 1.00 0.00 C ATOM 336 CD ARG A 24 7.725 0.283 5.382 1.00 0.00 C ATOM 337 NE ARG A 24 7.566 -0.338 6.683 1.00 0.00 N ATOM 338 CZ ARG A 24 7.544 -1.654 6.874 1.00 0.00 C ATOM 339 NH1 ARG A 24 7.582 -2.477 5.835 1.00 0.00 N ATOM 340 NH2 ARG A 24 7.464 -2.146 8.099 1.00 0.00 N ATOM 0 H ARG A 24 7.588 4.641 4.061 1.00 0.00 H new ATOM 0 HA ARG A 24 10.230 3.508 4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.697 2.280 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.240 1.448 3.543 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.307 1.580 6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.725 2.334 6.018 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.749 0.379 4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.329 -0.363 4.745 1.00 0.00 H new ATOM 0 HE ARG A 24 7.465 0.268 7.497 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.628 -2.101 4.888 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.565 -3.486 5.983 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.419 -1.516 8.900 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.447 -3.156 8.243 1.00 0.00 H new ATOM 354 N GLY A 25 9.584 4.962 2.099 1.00 0.00 N ATOM 355 CA GLY A 25 9.846 5.225 0.699 1.00 0.00 C ATOM 356 C GLY A 25 9.028 4.309 -0.187 1.00 0.00 C ATOM 357 O GLY A 25 9.571 3.592 -1.021 1.00 0.00 O ATOM 0 H GLY A 25 9.199 5.749 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.610 6.264 0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.907 5.086 0.491 1.00 0.00 H new ATOM 361 N TYR A 26 7.716 4.336 0.021 1.00 0.00 N ATOM 362 CA TYR A 26 6.796 3.435 -0.662 1.00 0.00 C ATOM 363 C TYR A 26 6.814 3.674 -2.165 1.00 0.00 C ATOM 364 O TYR A 26 6.926 4.808 -2.625 1.00 0.00 O ATOM 365 CB TYR A 26 5.380 3.621 -0.124 1.00 0.00 C ATOM 366 CG TYR A 26 5.249 3.336 1.357 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.237 2.033 1.835 1.00 0.00 C ATOM 368 CD2 TYR A 26 5.117 4.368 2.269 1.00 0.00 C ATOM 369 CE1 TYR A 26 5.092 1.771 3.184 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.977 4.116 3.619 1.00 0.00 C ATOM 371 CZ TYR A 26 4.963 2.817 4.071 1.00 0.00 C ATOM 372 OH TYR A 26 4.810 2.566 5.412 1.00 0.00 O ATOM 0 H TYR A 26 7.261 4.982 0.667 1.00 0.00 H new ATOM 0 HA TYR A 26 7.121 2.412 -0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.059 4.644 -0.318 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.704 2.965 -0.672 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.343 1.211 1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.124 5.389 1.918 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.080 0.752 3.541 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.879 4.935 4.317 1.00 0.00 H new ATOM 0 HH TYR A 26 4.734 3.414 5.897 1.00 0.00 H new ATOM 382 N THR A 27 6.703 2.594 -2.918 1.00 0.00 N ATOM 383 CA THR A 27 6.788 2.651 -4.363 1.00 0.00 C ATOM 384 C THR A 27 5.399 2.616 -4.996 1.00 0.00 C ATOM 385 O THR A 27 5.080 3.432 -5.860 1.00 0.00 O ATOM 386 CB THR A 27 7.635 1.479 -4.889 1.00 0.00 C ATOM 387 OG1 THR A 27 8.925 1.507 -4.262 1.00 0.00 O ATOM 388 CG2 THR A 27 7.799 1.550 -6.397 1.00 0.00 C ATOM 0 H THR A 27 6.552 1.657 -2.545 1.00 0.00 H new ATOM 0 HA THR A 27 7.265 3.592 -4.638 1.00 0.00 H new ATOM 0 HB THR A 27 7.121 0.548 -4.648 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.466 0.760 -4.594 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.402 0.708 -6.737 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.819 1.510 -6.872 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.294 2.483 -6.666 1.00 0.00 H new ATOM 396 N GLY A 28 4.565 1.689 -4.547 1.00 0.00 N ATOM 397 CA GLY A 28 3.246 1.551 -5.124 1.00 0.00 C ATOM 398 C GLY A 28 2.134 1.699 -4.106 1.00 0.00 C ATOM 399 O GLY A 28 2.231 1.186 -2.986 1.00 0.00 O ATOM 0 H GLY A 28 4.778 1.033 -3.796 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.117 2.300 -5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.165 0.575 -5.602 1.00 0.00 H new ATOM 403 N SER A 29 1.089 2.413 -4.495 1.00 0.00 N ATOM 404 CA SER A 29 -0.097 2.563 -3.671 1.00 0.00 C ATOM 405 C SER A 29 -1.260 1.838 -4.337 1.00 0.00 C ATOM 406 O SER A 29 -1.589 2.107 -5.495 1.00 0.00 O ATOM 407 CB SER A 29 -0.424 4.045 -3.479 1.00 0.00 C ATOM 408 OG SER A 29 -1.480 4.229 -2.551 1.00 0.00 O ATOM 0 H SER A 29 1.040 2.903 -5.388 1.00 0.00 H new ATOM 0 HA SER A 29 0.082 2.127 -2.688 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.464 4.572 -3.130 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.700 4.485 -4.437 1.00 0.00 H new ATOM 0 HG SER A 29 -1.663 5.186 -2.450 1.00 0.00 H new ATOM 414 N CYS A 30 -1.870 0.919 -3.612 1.00 0.00 N ATOM 415 CA CYS A 30 -2.890 0.051 -4.184 1.00 0.00 C ATOM 416 C CYS A 30 -4.118 -0.017 -3.286 1.00 0.00 C ATOM 417 O CYS A 30 -4.070 0.377 -2.125 1.00 0.00 O ATOM 418 CB CYS A 30 -2.323 -1.359 -4.362 1.00 0.00 C ATOM 419 SG CYS A 30 -0.676 -1.417 -5.137 1.00 0.00 S ATOM 0 H CYS A 30 -1.679 0.752 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.185 0.463 -5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.269 -1.841 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.017 -1.942 -4.968 1.00 0.00 H new ATOM 424 N ARG A 31 -5.214 -0.523 -3.825 1.00 0.00 N ATOM 425 CA ARG A 31 -6.413 -0.752 -3.035 1.00 0.00 C ATOM 426 C ARG A 31 -6.552 -2.235 -2.726 1.00 0.00 C ATOM 427 O ARG A 31 -6.633 -3.064 -3.633 1.00 0.00 O ATOM 428 CB ARG A 31 -7.664 -0.245 -3.767 1.00 0.00 C ATOM 429 CG ARG A 31 -8.978 -0.736 -3.162 1.00 0.00 C ATOM 430 CD ARG A 31 -9.183 -0.240 -1.736 1.00 0.00 C ATOM 431 NE ARG A 31 -10.298 -0.928 -1.082 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.096 -0.375 -0.173 1.00 0.00 C ATOM 433 NH1 ARG A 31 -10.876 0.862 0.250 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.103 -1.072 0.334 1.00 0.00 N ATOM 0 H ARG A 31 -5.299 -0.784 -4.807 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.320 -0.196 -2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.659 0.845 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.615 -0.560 -4.809 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.808 -0.400 -3.783 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.994 -1.826 -3.170 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.270 -0.396 -1.161 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.373 0.833 -1.747 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.475 -1.898 -1.342 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.091 1.396 -0.122 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.492 1.280 0.947 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.265 -2.031 0.027 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.716 -0.649 1.031 1.00 0.00 H new ATOM 448 N TYR A 32 -6.557 -2.561 -1.448 1.00 0.00 N ATOM 449 CA TYR A 32 -6.799 -3.922 -1.013 1.00 0.00 C ATOM 450 C TYR A 32 -8.129 -3.970 -0.287 1.00 0.00 C ATOM 451 O TYR A 32 -8.643 -2.926 0.100 1.00 0.00 O ATOM 452 CB TYR A 32 -5.684 -4.413 -0.095 1.00 0.00 C ATOM 453 CG TYR A 32 -5.234 -5.824 -0.402 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.220 -6.054 -1.322 1.00 0.00 C ATOM 455 CD2 TYR A 32 -5.814 -6.920 0.224 1.00 0.00 C ATOM 456 CE1 TYR A 32 -3.797 -7.334 -1.611 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.394 -8.206 -0.061 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.386 -8.405 -0.980 1.00 0.00 C ATOM 459 OH TYR A 32 -3.959 -9.681 -1.263 1.00 0.00 O ATOM 0 H TYR A 32 -6.395 -1.898 -0.690 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.822 -4.576 -1.885 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.830 -3.740 -0.180 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.026 -4.365 0.939 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.755 -5.216 -1.820 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.604 -6.765 0.944 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.007 -7.495 -2.329 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.853 -9.050 0.433 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.475 -10.324 -0.733 1.00 0.00 H new ATOM 469 N PHE A 33 -8.662 -5.162 -0.079 1.00 0.00 N ATOM 470 CA PHE A 33 -10.030 -5.321 0.417 1.00 0.00 C ATOM 471 C PHE A 33 -10.313 -4.473 1.663 1.00 0.00 C ATOM 472 O PHE A 33 -11.422 -3.962 1.826 1.00 0.00 O ATOM 473 CB PHE A 33 -10.311 -6.798 0.707 1.00 0.00 C ATOM 474 CG PHE A 33 -10.006 -7.697 -0.456 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.719 -7.589 -1.640 1.00 0.00 C ATOM 476 CD2 PHE A 33 -9.000 -8.645 -0.368 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.432 -8.409 -2.713 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.709 -9.469 -1.438 1.00 0.00 C ATOM 479 CZ PHE A 33 -9.426 -9.350 -2.612 1.00 0.00 C ATOM 0 H PHE A 33 -8.171 -6.040 -0.245 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.699 -4.963 -0.366 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.718 -7.112 1.566 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.359 -6.915 0.983 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.507 -6.856 -1.724 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.436 -8.741 0.548 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.994 -8.315 -3.631 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.922 -10.205 -1.356 1.00 0.00 H new ATOM 0 HZ PHE A 33 -9.200 -9.992 -3.451 1.00 0.00 H new ATOM 489 N LEU A 34 -9.309 -4.289 2.515 1.00 0.00 N ATOM 490 CA LEU A 34 -9.523 -3.621 3.798 1.00 0.00 C ATOM 491 C LEU A 34 -8.901 -2.223 3.841 1.00 0.00 C ATOM 492 O LEU A 34 -9.053 -1.509 4.833 1.00 0.00 O ATOM 493 CB LEU A 34 -8.964 -4.463 4.956 1.00 0.00 C ATOM 494 CG LEU A 34 -9.554 -5.870 5.120 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.069 -5.844 4.991 1.00 0.00 C ATOM 496 CD2 LEU A 34 -8.933 -6.835 4.119 1.00 0.00 C ATOM 0 H LEU A 34 -8.349 -4.589 2.345 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.602 -3.513 3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.886 -4.557 4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.122 -3.915 5.885 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.313 -6.224 6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.462 -6.854 5.111 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.489 -5.197 5.761 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.344 -5.462 4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.366 -7.826 4.253 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.132 -6.486 3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.856 -6.884 4.281 1.00 0.00 H new ATOM 508 N GLY A 35 -8.208 -1.815 2.786 1.00 0.00 N ATOM 509 CA GLY A 35 -7.593 -0.501 2.804 1.00 0.00 C ATOM 510 C GLY A 35 -6.615 -0.260 1.672 1.00 0.00 C ATOM 511 O GLY A 35 -6.772 -0.790 0.575 1.00 0.00 O ATOM 0 H GLY A 35 -8.062 -2.357 1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.376 0.256 2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.074 -0.368 3.753 1.00 0.00 H new ATOM 515 N THR A 36 -5.593 0.533 1.950 1.00 0.00 N ATOM 516 CA THR A 36 -4.656 0.971 0.929 1.00 0.00 C ATOM 517 C THR A 36 -3.284 0.328 1.133 1.00 0.00 C ATOM 518 O THR A 36 -2.683 0.447 2.200 1.00 0.00 O ATOM 519 CB THR A 36 -4.518 2.506 0.951 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.821 3.111 0.927 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.704 3.002 -0.234 1.00 0.00 C ATOM 0 H THR A 36 -5.390 0.889 2.884 1.00 0.00 H new ATOM 0 HA THR A 36 -5.046 0.659 -0.040 1.00 0.00 H new ATOM 0 HB THR A 36 -3.997 2.787 1.866 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.888 3.772 1.648 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.624 4.088 -0.191 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.707 2.563 -0.200 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.197 2.711 -1.161 1.00 0.00 H new ATOM 529 N CYS A 37 -2.805 -0.352 0.107 1.00 0.00 N ATOM 530 CA CYS A 37 -1.521 -1.032 0.157 1.00 0.00 C ATOM 531 C CYS A 37 -0.380 -0.087 -0.166 1.00 0.00 C ATOM 532 O CYS A 37 -0.240 0.366 -1.299 1.00 0.00 O ATOM 533 CB CYS A 37 -1.505 -2.200 -0.827 1.00 0.00 C ATOM 534 SG CYS A 37 -2.499 -3.621 -0.304 1.00 0.00 S ATOM 0 H CYS A 37 -3.293 -0.449 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.384 -1.404 1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.869 -1.852 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.475 -2.525 -0.972 1.00 0.00 H new ATOM 539 N CYS A 38 0.427 0.209 0.837 1.00 0.00 N ATOM 540 CA CYS A 38 1.634 0.984 0.637 1.00 0.00 C ATOM 541 C CYS A 38 2.820 0.035 0.525 1.00 0.00 C ATOM 542 O CYS A 38 3.287 -0.525 1.526 1.00 0.00 O ATOM 543 CB CYS A 38 1.833 1.975 1.783 1.00 0.00 C ATOM 544 SG CYS A 38 0.603 3.317 1.830 1.00 0.00 S ATOM 0 H CYS A 38 0.265 -0.078 1.802 1.00 0.00 H new ATOM 0 HA CYS A 38 1.549 1.560 -0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.799 1.433 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.828 2.412 1.702 1.00 0.00 H new ATOM 549 N THR A 39 3.294 -0.164 -0.695 1.00 0.00 N ATOM 550 CA THR A 39 4.281 -1.194 -0.965 1.00 0.00 C ATOM 551 C THR A 39 5.587 -0.618 -1.520 1.00 0.00 C ATOM 552 O THR A 39 5.617 -0.054 -2.612 1.00 0.00 O ATOM 553 CB THR A 39 3.714 -2.231 -1.955 1.00 0.00 C ATOM 554 OG1 THR A 39 3.277 -1.582 -3.155 1.00 0.00 O ATOM 555 CG2 THR A 39 2.545 -2.981 -1.337 1.00 0.00 C ATOM 0 H THR A 39 3.010 0.375 -1.513 1.00 0.00 H new ATOM 0 HA THR A 39 4.508 -1.674 -0.013 1.00 0.00 H new ATOM 0 HB THR A 39 4.507 -2.941 -2.192 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.907 -0.869 -3.390 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.160 -3.708 -2.052 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.879 -3.499 -0.438 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.756 -2.275 -1.077 1.00 0.00 H new ATOM 563 N PRO A 40 6.674 -0.692 -0.739 1.00 0.00 N ATOM 564 CA PRO A 40 8.014 -0.424 -1.230 1.00 0.00 C ATOM 565 C PRO A 40 8.741 -1.705 -1.669 1.00 0.00 C ATOM 566 O PRO A 40 8.758 -2.046 -2.853 1.00 0.00 O ATOM 567 CB PRO A 40 8.701 0.210 -0.019 1.00 0.00 C ATOM 568 CG PRO A 40 7.911 -0.226 1.186 1.00 0.00 C ATOM 569 CD PRO A 40 6.685 -0.967 0.698 1.00 0.00 C ATOM 0 HA PRO A 40 8.015 0.210 -2.117 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.738 -0.117 0.056 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.715 1.297 -0.104 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.515 -0.869 1.826 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.621 0.638 1.785 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.753 -2.035 0.902 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.778 -0.607 1.183 1.00 0.00 H new ATOM 577 N ALA A 41 9.283 -2.438 -0.695 1.00 0.00 N ATOM 578 CA ALA A 41 10.062 -3.645 -0.949 1.00 0.00 C ATOM 579 C ALA A 41 10.468 -4.292 0.371 1.00 0.00 C ATOM 580 O ALA A 41 11.551 -4.863 0.489 1.00 0.00 O ATOM 581 CB ALA A 41 11.299 -3.329 -1.780 1.00 0.00 C ATOM 0 H ALA A 41 9.192 -2.208 0.295 1.00 0.00 H new ATOM 0 HA ALA A 41 9.441 -4.341 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.863 -4.245 -1.956 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.996 -2.901 -2.735 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.925 -2.615 -1.244 1.00 0.00 H new ATOM 587 N ASP A 42 9.588 -4.212 1.360 1.00 0.00 N ATOM 588 CA ASP A 42 9.887 -4.714 2.696 1.00 0.00 C ATOM 589 C ASP A 42 8.708 -5.506 3.231 1.00 0.00 C ATOM 590 O ASP A 42 7.632 -4.908 3.426 1.00 0.00 O ATOM 591 CB ASP A 42 10.215 -3.571 3.656 1.00 0.00 C ATOM 592 CG ASP A 42 10.657 -4.078 5.018 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.854 -4.399 5.177 1.00 0.00 O ATOM 594 OD2 ASP A 42 9.820 -4.143 5.944 1.00 0.00 O ATOM 595 OXT ASP A 42 8.863 -6.724 3.449 1.00 0.00 O ATOM 0 H ASP A 42 8.659 -3.803 1.263 1.00 0.00 H new ATOM 0 HA ASP A 42 10.760 -5.363 2.623 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.003 -2.952 3.227 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.338 -2.934 3.774 1.00 0.00 H new TER 600 ASP A 42