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+ 147:sc= 0.00674 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 127:sc= 1.09 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00813 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.01) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -30:sc= 0.275 USER MOD Single : A 26 TYR OH : rot 165:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -87:sc= 0.584 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 175:sc= 1.42 USER MOD Single : A 39 THR OG1 : rot -139:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.850 -8.388 11.150 1.00 0.00 N ATOM 2 CA GLY A 1 1.890 -7.248 10.207 1.00 0.00 C ATOM 3 C GLY A 1 0.919 -7.436 9.066 1.00 0.00 C ATOM 4 O GLY A 1 0.781 -8.540 8.540 1.00 0.00 O ATOM 0 H1 GLY A 1 2.798 -8.542 11.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.180 -8.180 11.918 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.544 -9.245 10.646 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.653 -6.327 10.739 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.900 -7.137 9.812 1.00 0.00 H new ATOM 10 N THR A 2 0.246 -6.366 8.682 1.00 0.00 N ATOM 11 CA THR A 2 -0.705 -6.414 7.587 1.00 0.00 C ATOM 12 C THR A 2 0.013 -6.288 6.244 1.00 0.00 C ATOM 13 O THR A 2 -0.109 -5.280 5.550 1.00 0.00 O ATOM 14 CB THR A 2 -1.761 -5.300 7.734 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.125 -4.051 8.037 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.763 -5.645 8.828 1.00 0.00 C ATOM 0 H THR A 2 0.342 -5.448 9.116 1.00 0.00 H new ATOM 0 HA THR A 2 -1.212 -7.378 7.620 1.00 0.00 H new ATOM 0 HB THR A 2 -2.295 -5.212 6.788 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.426 -3.368 7.402 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.498 -4.845 8.914 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.269 -6.577 8.577 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.240 -5.760 9.777 1.00 0.00 H new ATOM 24 N ALA A 3 0.767 -7.320 5.889 1.00 0.00 N ATOM 25 CA ALA A 3 1.573 -7.300 4.676 1.00 0.00 C ATOM 26 C ALA A 3 0.720 -7.498 3.427 1.00 0.00 C ATOM 27 O ALA A 3 -0.260 -8.245 3.438 1.00 0.00 O ATOM 28 CB ALA A 3 2.655 -8.366 4.750 1.00 0.00 C ATOM 0 H ALA A 3 0.837 -8.184 6.426 1.00 0.00 H new ATOM 0 HA ALA A 3 2.040 -6.318 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.252 -8.343 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.297 -8.173 5.609 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.192 -9.347 4.856 1.00 0.00 H new ATOM 34 N CYS A 4 1.096 -6.809 2.359 1.00 0.00 N ATOM 35 CA CYS A 4 0.440 -6.956 1.070 1.00 0.00 C ATOM 36 C CYS A 4 1.467 -6.794 -0.044 1.00 0.00 C ATOM 37 O CYS A 4 2.635 -6.482 0.223 1.00 0.00 O ATOM 38 CB CYS A 4 -0.687 -5.930 0.914 1.00 0.00 C ATOM 39 SG CYS A 4 -0.129 -4.196 0.908 1.00 0.00 S ATOM 0 H CYS A 4 1.862 -6.135 2.362 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.002 -7.951 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.219 -6.131 -0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.401 -6.066 1.726 1.00 0.00 H new ATOM 44 N SER A 5 1.052 -7.013 -1.283 1.00 0.00 N ATOM 45 CA SER A 5 1.973 -6.932 -2.405 1.00 0.00 C ATOM 46 C SER A 5 1.293 -6.371 -3.653 1.00 0.00 C ATOM 47 O SER A 5 0.134 -6.677 -3.942 1.00 0.00 O ATOM 48 CB SER A 5 2.556 -8.316 -2.702 1.00 0.00 C ATOM 49 OG SER A 5 3.160 -8.876 -1.543 1.00 0.00 O ATOM 0 H SER A 5 0.092 -7.246 -1.535 1.00 0.00 H new ATOM 0 HA SER A 5 2.777 -6.249 -2.130 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.767 -8.977 -3.060 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.295 -8.239 -3.500 1.00 0.00 H new ATOM 0 HG SER A 5 3.523 -9.760 -1.758 1.00 0.00 H new ATOM 55 N CYS A 6 2.025 -5.536 -4.374 1.00 0.00 N ATOM 56 CA CYS A 6 1.583 -5.015 -5.657 1.00 0.00 C ATOM 57 C CYS A 6 2.587 -5.401 -6.737 1.00 0.00 C ATOM 58 O CYS A 6 3.461 -4.605 -7.104 1.00 0.00 O ATOM 59 CB CYS A 6 1.434 -3.490 -5.610 1.00 0.00 C ATOM 60 SG CYS A 6 0.152 -2.884 -4.462 1.00 0.00 S ATOM 0 H CYS A 6 2.944 -5.200 -4.085 1.00 0.00 H new ATOM 0 HA CYS A 6 0.609 -5.446 -5.887 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.392 -3.054 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.204 -3.130 -6.613 1.00 0.00 H new ATOM 65 N GLY A 7 2.485 -6.637 -7.214 1.00 0.00 N ATOM 66 CA GLY A 7 3.376 -7.112 -8.252 1.00 0.00 C ATOM 67 C GLY A 7 4.789 -7.296 -7.742 1.00 0.00 C ATOM 68 O GLY A 7 5.103 -8.310 -7.121 1.00 0.00 O ATOM 0 H GLY A 7 1.797 -7.320 -6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.005 -8.059 -8.643 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.378 -6.404 -9.081 1.00 0.00 H new ATOM 72 N ASN A 8 5.635 -6.310 -7.992 1.00 0.00 N ATOM 73 CA ASN A 8 7.015 -6.348 -7.524 1.00 0.00 C ATOM 74 C ASN A 8 7.147 -5.623 -6.188 1.00 0.00 C ATOM 75 O ASN A 8 8.050 -5.905 -5.401 1.00 0.00 O ATOM 76 CB ASN A 8 7.943 -5.718 -8.572 1.00 0.00 C ATOM 77 CG ASN A 8 9.409 -5.748 -8.166 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.103 -6.743 -8.378 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.900 -4.648 -7.614 1.00 0.00 N ATOM 0 H ASN A 8 5.391 -5.470 -8.518 1.00 0.00 H new ATOM 0 HA ASN A 8 7.307 -7.388 -7.378 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.823 -6.245 -9.518 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.640 -4.685 -8.742 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.884 -4.606 -7.349 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.294 -3.843 -7.454 1.00 0.00 H new ATOM 86 N SER A 9 6.229 -4.707 -5.923 1.00 0.00 N ATOM 87 CA SER A 9 6.291 -3.904 -4.715 1.00 0.00 C ATOM 88 C SER A 9 5.726 -4.679 -3.528 1.00 0.00 C ATOM 89 O SER A 9 4.612 -5.196 -3.589 1.00 0.00 O ATOM 90 CB SER A 9 5.524 -2.599 -4.924 1.00 0.00 C ATOM 91 OG SER A 9 6.015 -1.903 -6.057 1.00 0.00 O ATOM 0 H SER A 9 5.434 -4.502 -6.528 1.00 0.00 H new ATOM 0 HA SER A 9 7.333 -3.668 -4.498 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.463 -2.812 -5.054 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.617 -1.971 -4.038 1.00 0.00 H new ATOM 0 HG SER A 9 5.510 -1.072 -6.174 1.00 0.00 H new ATOM 97 N LYS A 10 6.500 -4.765 -2.457 1.00 0.00 N ATOM 98 CA LYS A 10 6.091 -5.512 -1.272 1.00 0.00 C ATOM 99 C LYS A 10 6.039 -4.577 -0.071 1.00 0.00 C ATOM 100 O LYS A 10 6.980 -3.821 0.163 1.00 0.00 O ATOM 101 CB LYS A 10 7.076 -6.651 -1.000 1.00 0.00 C ATOM 102 CG LYS A 10 7.320 -7.554 -2.200 1.00 0.00 C ATOM 103 CD LYS A 10 8.382 -8.597 -1.894 1.00 0.00 C ATOM 104 CE LYS A 10 8.748 -9.415 -3.123 1.00 0.00 C ATOM 105 NZ LYS A 10 7.612 -10.242 -3.612 1.00 0.00 N ATOM 0 H LYS A 10 7.418 -4.326 -2.382 1.00 0.00 H new ATOM 0 HA LYS A 10 5.102 -5.936 -1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.027 -6.227 -0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.700 -7.254 -0.174 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.390 -8.049 -2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.632 -6.953 -3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.274 -8.104 -1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.021 -9.263 -1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.075 -8.745 -3.918 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.591 -10.064 -2.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.920 -10.806 -4.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.293 -10.877 -2.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.828 -9.621 -3.896 1.00 0.00 H new ATOM 119 N GLY A 11 4.951 -4.614 0.684 1.00 0.00 N ATOM 120 CA GLY A 11 4.835 -3.717 1.814 1.00 0.00 C ATOM 121 C GLY A 11 3.680 -4.046 2.731 1.00 0.00 C ATOM 122 O GLY A 11 3.378 -5.216 2.970 1.00 0.00 O ATOM 0 H GLY A 11 4.158 -5.239 0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.762 -3.745 2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.718 -2.697 1.447 1.00 0.00 H new ATOM 126 N ILE A 12 3.025 -3.002 3.225 1.00 0.00 N ATOM 127 CA ILE A 12 2.001 -3.137 4.254 1.00 0.00 C ATOM 128 C ILE A 12 0.727 -2.408 3.829 1.00 0.00 C ATOM 129 O ILE A 12 0.791 -1.290 3.316 1.00 0.00 O ATOM 130 CB ILE A 12 2.495 -2.543 5.601 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.779 -3.237 6.072 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.419 -2.634 6.672 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.627 -4.726 6.314 1.00 0.00 C ATOM 0 H ILE A 12 3.188 -2.041 2.925 1.00 0.00 H new ATOM 0 HA ILE A 12 1.793 -4.199 4.384 1.00 0.00 H new ATOM 0 HB ILE A 12 2.717 -1.489 5.432 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.559 -3.079 5.327 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.118 -2.763 6.993 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.795 -2.210 7.603 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.538 -2.079 6.351 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.151 -3.679 6.831 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.580 -5.140 6.644 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.872 -4.895 7.082 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.320 -5.215 5.390 1.00 0.00 H new ATOM 145 N TYR A 13 -0.427 -3.033 4.029 1.00 0.00 N ATOM 146 CA TYR A 13 -1.683 -2.368 3.729 1.00 0.00 C ATOM 147 C TYR A 13 -2.267 -1.780 5.003 1.00 0.00 C ATOM 148 O TYR A 13 -2.201 -2.387 6.074 1.00 0.00 O ATOM 149 CB TYR A 13 -2.695 -3.303 3.036 1.00 0.00 C ATOM 150 CG TYR A 13 -3.394 -4.292 3.943 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.845 -5.541 4.188 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.612 -3.977 4.541 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.480 -6.452 5.009 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.251 -4.883 5.366 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.683 -6.118 5.596 1.00 0.00 C ATOM 156 OH TYR A 13 -5.317 -7.023 6.419 1.00 0.00 O ATOM 0 H TYR A 13 -0.517 -3.982 4.391 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.475 -1.565 3.023 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.451 -2.691 2.544 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.175 -3.857 2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.904 -5.806 3.729 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.063 -3.013 4.358 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.037 -7.420 5.190 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.192 -4.625 5.829 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.152 -6.633 6.753 1.00 0.00 H new ATOM 166 N TRP A 14 -2.813 -0.591 4.874 1.00 0.00 N ATOM 167 CA TRP A 14 -3.362 0.141 6.000 1.00 0.00 C ATOM 168 C TRP A 14 -4.875 0.187 5.883 1.00 0.00 C ATOM 169 O TRP A 14 -5.416 0.178 4.777 1.00 0.00 O ATOM 170 CB TRP A 14 -2.780 1.558 6.024 1.00 0.00 C ATOM 171 CG TRP A 14 -1.298 1.588 6.269 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.318 1.101 5.450 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.630 2.142 7.407 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.915 1.299 6.020 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.751 1.939 7.223 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.068 2.781 8.569 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.697 2.355 8.158 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.130 3.198 9.495 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.239 2.980 9.286 1.00 0.00 C ATOM 0 H TRP A 14 -2.890 -0.101 3.983 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.097 -0.360 6.931 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -2.994 2.047 5.074 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.281 2.136 6.800 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.489 0.629 4.494 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.808 1.016 5.615 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.121 2.947 8.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.752 2.190 7.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.457 3.700 10.394 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.947 3.312 10.031 1.00 0.00 H new ATOM 190 N PHE A 15 -5.562 0.238 7.010 1.00 0.00 N ATOM 191 CA PHE A 15 -7.014 0.200 6.995 1.00 0.00 C ATOM 192 C PHE A 15 -7.597 1.564 6.645 1.00 0.00 C ATOM 193 O PHE A 15 -7.859 2.389 7.523 1.00 0.00 O ATOM 194 CB PHE A 15 -7.559 -0.294 8.337 1.00 0.00 C ATOM 195 CG PHE A 15 -7.258 -1.742 8.598 1.00 0.00 C ATOM 196 CD1 PHE A 15 -8.117 -2.732 8.147 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.118 -2.116 9.289 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.844 -4.065 8.380 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.839 -3.448 9.527 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.703 -4.424 9.071 1.00 0.00 C ATOM 0 H PHE A 15 -5.144 0.305 7.938 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.321 -0.504 6.221 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.134 0.310 9.139 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.638 -0.143 8.362 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -9.011 -2.457 7.607 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.438 -1.357 9.647 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.522 -4.826 8.023 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.947 -3.725 10.069 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.487 -5.466 9.254 1.00 0.00 H new ATOM 210 N TYR A 16 -7.771 1.782 5.344 1.00 0.00 N ATOM 211 CA TYR A 16 -8.378 2.999 4.808 1.00 0.00 C ATOM 212 C TYR A 16 -7.544 4.239 5.124 1.00 0.00 C ATOM 213 O TYR A 16 -7.998 5.141 5.858 1.00 0.00 O ATOM 214 CB TYR A 16 -9.814 3.166 5.321 1.00 0.00 C ATOM 215 CG TYR A 16 -10.741 2.046 4.900 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.214 1.966 3.597 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.140 1.068 5.803 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.059 0.947 3.206 1.00 0.00 C ATOM 219 CE2 TYR A 16 -11.987 0.045 5.419 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.443 -0.011 4.118 1.00 0.00 C ATOM 221 OH TYR A 16 -13.288 -1.025 3.730 1.00 0.00 O ATOM 0 H TYR A 16 -7.493 1.114 4.625 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.408 2.894 3.724 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.798 3.224 6.409 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.213 4.113 4.958 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.916 2.714 2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.783 1.108 6.821 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.418 0.901 2.188 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.290 -0.706 6.133 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.460 -1.617 4.492 1.00 0.00 H new ATOM 231 N ARG A 17 -6.324 4.273 4.559 1.00 0.00 N ATOM 232 CA ARG A 17 -5.459 5.440 4.675 1.00 0.00 C ATOM 233 C ARG A 17 -5.523 6.270 3.399 1.00 0.00 C ATOM 234 O ARG A 17 -5.166 5.794 2.323 1.00 0.00 O ATOM 235 CB ARG A 17 -4.007 5.030 4.946 1.00 0.00 C ATOM 236 CG ARG A 17 -3.665 4.850 6.417 1.00 0.00 C ATOM 237 CD ARG A 17 -3.881 6.133 7.197 1.00 0.00 C ATOM 238 NE ARG A 17 -3.202 6.124 8.491 1.00 0.00 N ATOM 239 CZ ARG A 17 -3.689 6.689 9.597 1.00 0.00 C ATOM 240 NH1 ARG A 17 -4.892 7.253 9.595 1.00 0.00 N ATOM 241 NH2 ARG A 17 -2.965 6.686 10.709 1.00 0.00 N ATOM 0 H ARG A 17 -5.924 3.504 4.021 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.813 6.035 5.517 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.803 4.096 4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.345 5.785 4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.281 4.057 6.841 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.626 4.534 6.515 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.522 6.977 6.608 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.949 6.284 7.352 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.298 5.656 8.552 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.452 7.257 8.743 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.255 7.682 10.446 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.041 6.253 10.715 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.332 7.116 11.558 1.00 0.00 H new ATOM 255 N PRO A 18 -5.973 7.529 3.500 1.00 0.00 N ATOM 256 CA PRO A 18 -6.099 8.425 2.344 1.00 0.00 C ATOM 257 C PRO A 18 -4.740 8.881 1.824 1.00 0.00 C ATOM 258 O PRO A 18 -4.656 9.629 0.829 1.00 0.00 O ATOM 259 CB PRO A 18 -6.892 9.621 2.889 1.00 0.00 C ATOM 260 CG PRO A 18 -7.373 9.211 4.243 1.00 0.00 C ATOM 261 CD PRO A 18 -6.398 8.186 4.739 1.00 0.00 C ATOM 0 HA PRO A 18 -6.583 7.933 1.501 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.265 10.510 2.950 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.729 9.866 2.235 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.415 10.067 4.917 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.380 8.797 4.190 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.560 8.644 5.264 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.863 7.485 5.432 1.00 0.00 H new ATOM 269 N SER A 19 -3.684 8.428 2.512 1.00 0.00 N ATOM 270 CA SER A 19 -2.322 8.747 2.138 1.00 0.00 C ATOM 271 C SER A 19 -1.379 7.732 2.767 1.00 0.00 C ATOM 272 O SER A 19 -1.521 7.389 3.942 1.00 0.00 O ATOM 273 CB SER A 19 -1.962 10.172 2.583 1.00 0.00 C ATOM 274 OG SER A 19 -0.649 10.524 2.177 1.00 0.00 O ATOM 0 H SER A 19 -3.761 7.834 3.338 1.00 0.00 H new ATOM 0 HA SER A 19 -2.225 8.701 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.677 10.878 2.161 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.042 10.247 3.667 1.00 0.00 H new ATOM 0 HG SER A 19 -0.449 11.437 2.473 1.00 0.00 H new ATOM 280 N CYS A 20 -0.452 7.223 1.975 1.00 0.00 N ATOM 281 CA CYS A 20 0.551 6.299 2.474 1.00 0.00 C ATOM 282 C CYS A 20 1.659 7.066 3.177 1.00 0.00 C ATOM 283 O CYS A 20 2.247 7.975 2.592 1.00 0.00 O ATOM 284 CB CYS A 20 1.135 5.466 1.332 1.00 0.00 C ATOM 285 SG CYS A 20 -0.024 4.244 0.637 1.00 0.00 S ATOM 0 H CYS A 20 -0.373 7.435 0.980 1.00 0.00 H new ATOM 0 HA CYS A 20 0.075 5.624 3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.460 6.136 0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.022 4.946 1.693 1.00 0.00 H new ATOM 290 N PRO A 21 1.927 6.726 4.454 1.00 0.00 N ATOM 291 CA PRO A 21 2.987 7.354 5.248 1.00 0.00 C ATOM 292 C PRO A 21 4.269 7.552 4.447 1.00 0.00 C ATOM 293 O PRO A 21 4.997 6.599 4.160 1.00 0.00 O ATOM 294 CB PRO A 21 3.202 6.352 6.377 1.00 0.00 C ATOM 295 CG PRO A 21 1.864 5.737 6.585 1.00 0.00 C ATOM 296 CD PRO A 21 1.198 5.703 5.232 1.00 0.00 C ATOM 0 HA PRO A 21 2.717 8.353 5.589 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.946 5.603 6.107 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.559 6.844 7.282 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.958 4.732 6.997 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.275 6.319 7.294 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.278 4.718 4.772 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.136 5.936 5.303 1.00 0.00 H new ATOM 304 N THR A 22 4.558 8.805 4.130 1.00 0.00 N ATOM 305 CA THR A 22 5.618 9.139 3.188 1.00 0.00 C ATOM 306 C THR A 22 6.986 9.015 3.847 1.00 0.00 C ATOM 307 O THR A 22 8.023 9.149 3.196 1.00 0.00 O ATOM 308 CB THR A 22 5.417 10.574 2.638 1.00 0.00 C ATOM 309 OG1 THR A 22 6.380 10.874 1.616 1.00 0.00 O ATOM 310 CG2 THR A 22 5.518 11.606 3.755 1.00 0.00 C ATOM 0 H THR A 22 4.069 9.614 4.514 1.00 0.00 H new ATOM 0 HA THR A 22 5.571 8.434 2.358 1.00 0.00 H new ATOM 0 HB THR A 22 4.418 10.620 2.205 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.209 10.382 1.793 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.373 12.604 3.342 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.751 11.408 4.504 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.502 11.545 4.219 1.00 0.00 H new ATOM 318 N ASP A 23 6.977 8.708 5.137 1.00 0.00 N ATOM 319 CA ASP A 23 8.203 8.560 5.903 1.00 0.00 C ATOM 320 C ASP A 23 8.831 7.196 5.638 1.00 0.00 C ATOM 321 O ASP A 23 10.028 7.004 5.839 1.00 0.00 O ATOM 322 CB ASP A 23 7.920 8.698 7.400 1.00 0.00 C ATOM 323 CG ASP A 23 7.034 9.880 7.739 1.00 0.00 C ATOM 324 OD1 ASP A 23 5.797 9.736 7.664 1.00 0.00 O ATOM 325 OD2 ASP A 23 7.564 10.949 8.108 1.00 0.00 O ATOM 0 H ASP A 23 6.125 8.556 5.677 1.00 0.00 H new ATOM 0 HA ASP A 23 8.892 9.345 5.593 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.446 7.784 7.758 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.865 8.797 7.933 1.00 0.00 H new ATOM 330 N ARG A 24 8.016 6.246 5.183 1.00 0.00 N ATOM 331 CA ARG A 24 8.500 4.892 4.915 1.00 0.00 C ATOM 332 C ARG A 24 8.656 4.637 3.422 1.00 0.00 C ATOM 333 O ARG A 24 8.699 3.487 2.985 1.00 0.00 O ATOM 334 CB ARG A 24 7.577 3.836 5.532 1.00 0.00 C ATOM 335 CG ARG A 24 7.987 3.406 6.931 1.00 0.00 C ATOM 336 CD ARG A 24 7.741 4.498 7.960 1.00 0.00 C ATOM 337 NE ARG A 24 6.322 4.617 8.295 1.00 0.00 N ATOM 338 CZ ARG A 24 5.806 5.616 9.010 1.00 0.00 C ATOM 339 NH1 ARG A 24 6.587 6.588 9.462 1.00 0.00 N ATOM 340 NH2 ARG A 24 4.510 5.625 9.296 1.00 0.00 N ATOM 0 H ARG A 24 7.024 6.387 4.993 1.00 0.00 H new ATOM 0 HA ARG A 24 9.482 4.810 5.381 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.561 4.230 5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.558 2.960 4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.431 2.512 7.212 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.044 3.138 6.933 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.311 4.282 8.863 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.105 5.450 7.574 1.00 0.00 H new ATOM 0 HE ARG A 24 5.689 3.891 7.961 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.587 6.573 9.263 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.187 7.351 10.009 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.910 4.868 8.969 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.114 6.389 9.843 1.00 0.00 H new ATOM 354 N GLY A 25 8.703 5.718 2.652 1.00 0.00 N ATOM 355 CA GLY A 25 9.039 5.642 1.236 1.00 0.00 C ATOM 356 C GLY A 25 8.261 4.601 0.447 1.00 0.00 C ATOM 357 O GLY A 25 8.819 3.998 -0.495 1.00 0.00 O ATOM 0 H GLY A 25 8.511 6.662 2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.870 6.620 0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.103 5.427 1.141 1.00 0.00 H new ATOM 361 N TYR A 26 6.995 4.369 0.839 1.00 0.00 N ATOM 362 CA TYR A 26 6.112 3.486 0.078 1.00 0.00 C ATOM 363 C TYR A 26 6.065 3.926 -1.380 1.00 0.00 C ATOM 364 O TYR A 26 5.867 5.105 -1.674 1.00 0.00 O ATOM 365 CB TYR A 26 4.697 3.494 0.657 1.00 0.00 C ATOM 366 CG TYR A 26 4.616 3.079 2.110 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.065 1.834 2.530 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.080 3.934 3.059 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.982 1.457 3.857 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.994 3.565 4.385 1.00 0.00 C ATOM 371 CZ TYR A 26 4.445 2.328 4.781 1.00 0.00 C ATOM 372 OH TYR A 26 4.359 1.962 6.104 1.00 0.00 O ATOM 0 H TYR A 26 6.570 4.779 1.671 1.00 0.00 H new ATOM 0 HA TYR A 26 6.510 2.473 0.143 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.281 4.496 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.071 2.826 0.065 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.486 1.149 1.808 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.723 4.907 2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.336 0.485 4.169 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.574 4.246 5.110 1.00 0.00 H new ATOM 0 HH TYR A 26 4.187 2.756 6.652 1.00 0.00 H new ATOM 382 N THR A 27 6.245 2.978 -2.287 1.00 0.00 N ATOM 383 CA THR A 27 6.332 3.288 -3.704 1.00 0.00 C ATOM 384 C THR A 27 4.977 3.106 -4.383 1.00 0.00 C ATOM 385 O THR A 27 4.527 3.962 -5.147 1.00 0.00 O ATOM 386 CB THR A 27 7.382 2.391 -4.383 1.00 0.00 C ATOM 387 OG1 THR A 27 8.611 2.451 -3.644 1.00 0.00 O ATOM 388 CG2 THR A 27 7.631 2.825 -5.821 1.00 0.00 C ATOM 0 H THR A 27 6.334 1.986 -2.066 1.00 0.00 H new ATOM 0 HA THR A 27 6.634 4.330 -3.805 1.00 0.00 H new ATOM 0 HB THR A 27 7.003 1.369 -4.396 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.280 1.879 -4.075 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.377 2.172 -6.274 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.701 2.761 -6.387 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.993 3.853 -5.833 1.00 0.00 H new ATOM 396 N GLY A 28 4.335 1.992 -4.088 1.00 0.00 N ATOM 397 CA GLY A 28 3.029 1.712 -4.638 1.00 0.00 C ATOM 398 C GLY A 28 1.929 2.020 -3.647 1.00 0.00 C ATOM 399 O GLY A 28 2.158 2.031 -2.433 1.00 0.00 O ATOM 0 H GLY A 28 4.700 1.267 -3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.880 2.302 -5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.974 0.663 -4.929 1.00 0.00 H new ATOM 403 N SER A 29 0.741 2.278 -4.160 1.00 0.00 N ATOM 404 CA SER A 29 -0.399 2.607 -3.328 1.00 0.00 C ATOM 405 C SER A 29 -1.663 2.027 -3.944 1.00 0.00 C ATOM 406 O SER A 29 -2.461 2.733 -4.566 1.00 0.00 O ATOM 407 CB SER A 29 -0.513 4.122 -3.162 1.00 0.00 C ATOM 408 OG SER A 29 0.685 4.657 -2.617 1.00 0.00 O ATOM 0 H SER A 29 0.540 2.265 -5.160 1.00 0.00 H new ATOM 0 HA SER A 29 -0.264 2.171 -2.338 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.718 4.585 -4.127 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.353 4.360 -2.510 1.00 0.00 H new ATOM 0 HG SER A 29 0.647 4.615 -1.639 1.00 0.00 H new ATOM 414 N CYS A 30 -1.825 0.727 -3.779 1.00 0.00 N ATOM 415 CA CYS A 30 -2.933 0.009 -4.389 1.00 0.00 C ATOM 416 C CYS A 30 -4.103 -0.061 -3.424 1.00 0.00 C ATOM 417 O CYS A 30 -3.908 -0.263 -2.228 1.00 0.00 O ATOM 418 CB CYS A 30 -2.490 -1.409 -4.755 1.00 0.00 C ATOM 419 SG CYS A 30 -0.853 -1.495 -5.553 1.00 0.00 S ATOM 0 H CYS A 30 -1.200 0.142 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.243 0.538 -5.290 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.474 -2.018 -3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.231 -1.849 -5.422 1.00 0.00 H new ATOM 424 N ARG A 31 -5.320 0.095 -3.919 1.00 0.00 N ATOM 425 CA ARG A 31 -6.475 -0.041 -3.054 1.00 0.00 C ATOM 426 C ARG A 31 -6.761 -1.519 -2.842 1.00 0.00 C ATOM 427 O ARG A 31 -7.277 -2.206 -3.726 1.00 0.00 O ATOM 428 CB ARG A 31 -7.701 0.688 -3.619 1.00 0.00 C ATOM 429 CG ARG A 31 -8.899 0.688 -2.673 1.00 0.00 C ATOM 430 CD ARG A 31 -9.786 -0.531 -2.884 1.00 0.00 C ATOM 431 NE ARG A 31 -10.355 -1.033 -1.634 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.659 -1.040 -1.365 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.516 -0.457 -2.198 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.102 -1.617 -0.253 1.00 0.00 N ATOM 0 H ARG A 31 -5.530 0.311 -4.894 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.254 0.427 -2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.428 1.718 -3.847 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.991 0.220 -4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.548 0.708 -1.641 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.484 1.594 -2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.594 -0.274 -3.570 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.204 -1.322 -3.358 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.716 -1.399 -0.928 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.175 -0.003 -3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.514 -0.464 -1.990 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.444 -2.053 0.392 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.100 -1.624 -0.045 1.00 0.00 H new ATOM 448 N TYR A 32 -6.394 -1.999 -1.671 1.00 0.00 N ATOM 449 CA TYR A 32 -6.567 -3.392 -1.318 1.00 0.00 C ATOM 450 C TYR A 32 -7.925 -3.568 -0.656 1.00 0.00 C ATOM 451 O TYR A 32 -8.479 -2.601 -0.133 1.00 0.00 O ATOM 452 CB TYR A 32 -5.447 -3.829 -0.367 1.00 0.00 C ATOM 453 CG TYR A 32 -5.253 -5.329 -0.276 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.476 -6.000 -1.213 1.00 0.00 C ATOM 455 CD2 TYR A 32 -5.832 -6.074 0.748 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.284 -7.366 -1.137 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.643 -7.442 0.830 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.867 -8.082 -0.115 1.00 0.00 C ATOM 459 OH TYR A 32 -4.675 -9.441 -0.038 1.00 0.00 O ATOM 0 H TYR A 32 -5.967 -1.433 -0.937 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.520 -4.012 -2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.512 -3.373 -0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.661 -3.441 0.629 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.014 -5.443 -2.015 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.438 -5.576 1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.679 -7.870 -1.876 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.100 -8.006 1.629 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.153 -9.795 0.741 1.00 0.00 H new ATOM 469 N PHE A 33 -8.452 -4.787 -0.689 1.00 0.00 N ATOM 470 CA PHE A 33 -9.783 -5.088 -0.147 1.00 0.00 C ATOM 471 C PHE A 33 -10.038 -4.387 1.190 1.00 0.00 C ATOM 472 O PHE A 33 -11.089 -3.778 1.389 1.00 0.00 O ATOM 473 CB PHE A 33 -9.951 -6.600 0.036 1.00 0.00 C ATOM 474 CG PHE A 33 -9.659 -7.402 -1.201 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.536 -7.393 -2.274 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.510 -8.169 -1.286 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.269 -8.134 -3.409 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.236 -8.912 -2.418 1.00 0.00 C ATOM 479 CZ PHE A 33 -9.117 -8.894 -3.481 1.00 0.00 C ATOM 0 H PHE A 33 -7.975 -5.595 -1.089 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.511 -4.714 -0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.292 -6.934 0.837 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.972 -6.805 0.357 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.438 -6.801 -2.222 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.819 -8.187 -0.457 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.960 -8.119 -4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.335 -9.505 -2.471 1.00 0.00 H new ATOM 0 HZ PHE A 33 -8.906 -9.473 -4.368 1.00 0.00 H new ATOM 489 N LEU A 34 -9.059 -4.441 2.084 1.00 0.00 N ATOM 490 CA LEU A 34 -9.239 -3.923 3.435 1.00 0.00 C ATOM 491 C LEU A 34 -8.847 -2.449 3.551 1.00 0.00 C ATOM 492 O LEU A 34 -9.229 -1.783 4.510 1.00 0.00 O ATOM 493 CB LEU A 34 -8.444 -4.750 4.450 1.00 0.00 C ATOM 494 CG LEU A 34 -8.838 -6.229 4.572 1.00 0.00 C ATOM 495 CD1 LEU A 34 -10.350 -6.389 4.522 1.00 0.00 C ATOM 496 CD2 LEU A 34 -8.166 -7.069 3.494 1.00 0.00 C ATOM 0 H LEU A 34 -8.137 -4.836 1.900 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.303 -4.004 3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.388 -4.697 4.184 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.550 -4.285 5.430 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.489 -6.590 5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.607 -7.445 4.610 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -10.802 -5.835 5.345 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.726 -6.002 3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.464 -8.111 3.606 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.469 -6.709 2.511 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.083 -6.989 3.592 1.00 0.00 H new ATOM 508 N GLY A 35 -8.086 -1.932 2.592 1.00 0.00 N ATOM 509 CA GLY A 35 -7.700 -0.534 2.659 1.00 0.00 C ATOM 510 C GLY A 35 -6.658 -0.142 1.631 1.00 0.00 C ATOM 511 O GLY A 35 -6.804 -0.423 0.446 1.00 0.00 O ATOM 0 H GLY A 35 -7.735 -2.445 1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.586 0.086 2.521 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.314 -0.320 3.655 1.00 0.00 H new ATOM 515 N THR A 36 -5.598 0.497 2.090 1.00 0.00 N ATOM 516 CA THR A 36 -4.586 1.040 1.207 1.00 0.00 C ATOM 517 C THR A 36 -3.297 0.234 1.302 1.00 0.00 C ATOM 518 O THR A 36 -2.599 0.280 2.311 1.00 0.00 O ATOM 519 CB THR A 36 -4.299 2.506 1.568 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.531 3.162 1.904 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.628 3.231 0.411 1.00 0.00 C ATOM 0 H THR A 36 -5.416 0.653 3.081 1.00 0.00 H new ATOM 0 HA THR A 36 -4.963 0.984 0.186 1.00 0.00 H new ATOM 0 HB THR A 36 -3.622 2.529 2.422 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.344 4.075 2.206 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.436 4.266 0.693 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.685 2.739 0.171 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.281 3.208 -0.461 1.00 0.00 H new ATOM 529 N CYS A 37 -3.001 -0.513 0.255 1.00 0.00 N ATOM 530 CA CYS A 37 -1.797 -1.325 0.200 1.00 0.00 C ATOM 531 C CYS A 37 -0.604 -0.460 -0.183 1.00 0.00 C ATOM 532 O CYS A 37 -0.382 -0.168 -1.365 1.00 0.00 O ATOM 533 CB CYS A 37 -1.977 -2.471 -0.803 1.00 0.00 C ATOM 534 SG CYS A 37 -0.526 -3.561 -0.981 1.00 0.00 S ATOM 0 H CYS A 37 -3.585 -0.575 -0.579 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.613 -1.756 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.832 -3.074 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.219 -2.048 -1.778 1.00 0.00 H new ATOM 539 N CYS A 38 0.147 -0.041 0.824 1.00 0.00 N ATOM 540 CA CYS A 38 1.303 0.813 0.622 1.00 0.00 C ATOM 541 C CYS A 38 2.558 -0.045 0.526 1.00 0.00 C ATOM 542 O CYS A 38 3.032 -0.597 1.524 1.00 0.00 O ATOM 543 CB CYS A 38 1.418 1.815 1.770 1.00 0.00 C ATOM 544 SG CYS A 38 -0.097 2.794 2.058 1.00 0.00 S ATOM 0 H CYS A 38 -0.028 -0.283 1.799 1.00 0.00 H new ATOM 0 HA CYS A 38 1.188 1.370 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.670 1.277 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.244 2.496 1.563 1.00 0.00 H new ATOM 549 N THR A 39 3.093 -0.159 -0.677 1.00 0.00 N ATOM 550 CA THR A 39 4.157 -1.110 -0.941 1.00 0.00 C ATOM 551 C THR A 39 5.450 -0.446 -1.417 1.00 0.00 C ATOM 552 O THR A 39 5.496 0.165 -2.477 1.00 0.00 O ATOM 553 CB THR A 39 3.697 -2.135 -1.992 1.00 0.00 C ATOM 554 OG1 THR A 39 2.996 -1.466 -3.052 1.00 0.00 O ATOM 555 CG2 THR A 39 2.793 -3.187 -1.370 1.00 0.00 C ATOM 0 H THR A 39 2.808 0.395 -1.485 1.00 0.00 H new ATOM 0 HA THR A 39 4.375 -1.603 0.006 1.00 0.00 H new ATOM 0 HB THR A 39 4.581 -2.631 -2.392 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.217 -1.998 -3.316 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.483 -3.899 -2.135 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.334 -3.713 -0.584 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.913 -2.705 -0.945 1.00 0.00 H new ATOM 563 N PRO A 40 6.514 -0.514 -0.611 1.00 0.00 N ATOM 564 CA PRO A 40 7.851 -0.204 -1.067 1.00 0.00 C ATOM 565 C PRO A 40 8.571 -1.465 -1.553 1.00 0.00 C ATOM 566 O PRO A 40 8.405 -1.887 -2.697 1.00 0.00 O ATOM 567 CB PRO A 40 8.518 0.381 0.181 1.00 0.00 C ATOM 568 CG PRO A 40 7.721 -0.124 1.354 1.00 0.00 C ATOM 569 CD PRO A 40 6.504 -0.846 0.814 1.00 0.00 C ATOM 0 HA PRO A 40 7.870 0.480 -1.915 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.559 0.065 0.251 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.517 1.471 0.149 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.324 -0.797 1.964 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.420 0.704 1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.571 -1.922 0.976 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.588 -0.507 1.299 1.00 0.00 H new ATOM 577 N ALA A 41 9.322 -2.087 -0.655 1.00 0.00 N ATOM 578 CA ALA A 41 10.001 -3.345 -0.934 1.00 0.00 C ATOM 579 C ALA A 41 10.427 -3.989 0.377 1.00 0.00 C ATOM 580 O ALA A 41 11.580 -4.387 0.549 1.00 0.00 O ATOM 581 CB ALA A 41 11.208 -3.123 -1.840 1.00 0.00 C ATOM 0 H ALA A 41 9.478 -1.733 0.289 1.00 0.00 H new ATOM 0 HA ALA A 41 9.314 -4.011 -1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.698 -4.077 -2.034 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.880 -2.686 -2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.910 -2.447 -1.352 1.00 0.00 H new ATOM 587 N ASP A 42 9.492 -4.079 1.311 1.00 0.00 N ATOM 588 CA ASP A 42 9.805 -4.553 2.649 1.00 0.00 C ATOM 589 C ASP A 42 8.832 -5.637 3.082 1.00 0.00 C ATOM 590 O ASP A 42 9.224 -6.821 3.071 1.00 0.00 O ATOM 591 CB ASP A 42 9.771 -3.396 3.647 1.00 0.00 C ATOM 592 CG ASP A 42 10.435 -3.758 4.958 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.682 -3.741 5.012 1.00 0.00 O ATOM 594 OD2 ASP A 42 9.723 -4.053 5.939 1.00 0.00 O ATOM 595 OXT ASP A 42 7.674 -5.307 3.415 1.00 0.00 O ATOM 0 H ASP A 42 8.513 -3.831 1.167 1.00 0.00 H new ATOM 0 HA ASP A 42 10.809 -4.976 2.629 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.271 -2.529 3.215 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.736 -3.107 3.832 1.00 0.00 H new TER 600 ASP A 42