USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 139 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.198 X(o=0.2,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.66! C(o=-2.7!,f=-4.1!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= -0.0107 (180deg=-0.144) USER MOD Single : A 21 SER OG : rot -9:sc= 0.768 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -1.610 4.600 0.541 1.00 0.00 N ATOM 11 CA CYS A 2 -2.194 3.483 -0.206 1.00 0.00 C ATOM 12 C CYS A 2 -3.205 2.684 0.634 1.00 0.00 C ATOM 13 O CYS A 2 -4.320 2.496 0.158 1.00 0.00 O ATOM 14 CB CYS A 2 -1.075 2.519 -0.646 1.00 0.00 C ATOM 15 SG CYS A 2 -1.747 1.263 -1.759 1.00 0.00 S ATOM 0 HA CYS A 2 -2.714 3.909 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.281 3.074 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.629 2.043 0.227 1.00 0.00 H new ATOM 20 N CYS A 3 -2.903 2.260 1.879 1.00 0.00 N ATOM 21 CA CYS A 3 -3.938 1.914 2.834 1.00 0.00 C ATOM 22 C CYS A 3 -4.339 3.196 3.580 1.00 0.00 C ATOM 23 O CYS A 3 -4.779 3.151 4.726 1.00 0.00 O ATOM 24 CB CYS A 3 -3.389 0.813 3.743 1.00 0.00 C ATOM 25 SG CYS A 3 -3.704 -0.855 3.118 1.00 0.00 S ATOM 0 H CYS A 3 -1.951 2.154 2.231 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.840 1.521 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.314 0.952 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.835 0.913 4.733 1.00 0.00 H new ATOM 30 N GLY A 4 -4.232 4.340 2.882 1.00 0.00 N ATOM 31 CA GLY A 4 -4.942 5.584 3.201 1.00 0.00 C ATOM 32 C GLY A 4 -6.466 5.385 3.126 1.00 0.00 C ATOM 33 O GLY A 4 -6.969 4.281 3.324 1.00 0.00 O ATOM 0 H GLY A 4 -3.633 4.424 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.664 5.919 4.200 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.640 6.368 2.506 1.00 0.00 H new ATOM 37 N SER A 5 -7.214 6.456 2.831 1.00 0.00 N ATOM 38 CA SER A 5 -8.665 6.411 2.630 1.00 0.00 C ATOM 39 C SER A 5 -9.075 5.346 1.596 1.00 0.00 C ATOM 40 O SER A 5 -10.177 4.807 1.677 1.00 0.00 O ATOM 41 CB SER A 5 -9.133 7.794 2.162 1.00 0.00 C ATOM 42 OG SER A 5 -8.416 8.194 1.011 1.00 0.00 O ATOM 0 H SER A 5 -6.821 7.391 2.724 1.00 0.00 H new ATOM 0 HA SER A 5 -9.136 6.140 3.575 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.200 7.769 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.989 8.523 2.960 1.00 0.00 H new ATOM 0 HG SER A 5 -8.727 9.078 0.723 1.00 0.00 H new ATOM 48 N TYR A 6 -8.189 5.043 0.639 1.00 0.00 N ATOM 49 CA TYR A 6 -8.378 4.034 -0.400 1.00 0.00 C ATOM 50 C TYR A 6 -8.611 2.645 0.228 1.00 0.00 C ATOM 51 O TYR A 6 -8.159 2.417 1.349 1.00 0.00 O ATOM 52 CB TYR A 6 -7.119 4.011 -1.282 1.00 0.00 C ATOM 53 CG TYR A 6 -6.701 5.390 -1.755 1.00 0.00 C ATOM 54 CD1 TYR A 6 -7.515 6.100 -2.656 1.00 0.00 C ATOM 55 CD2 TYR A 6 -5.519 5.979 -1.266 1.00 0.00 C ATOM 56 CE1 TYR A 6 -7.174 7.411 -3.032 1.00 0.00 C ATOM 57 CE2 TYR A 6 -5.174 7.287 -1.647 1.00 0.00 C ATOM 58 CZ TYR A 6 -6.007 8.007 -2.521 1.00 0.00 C ATOM 59 OH TYR A 6 -5.682 9.285 -2.870 1.00 0.00 O ATOM 0 H TYR A 6 -7.287 5.515 0.568 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.254 4.281 -0.999 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.299 3.561 -0.723 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.301 3.375 -2.149 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -8.403 5.637 -3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.877 5.425 -0.597 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -7.808 7.960 -3.713 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.269 7.739 -1.268 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.846 9.542 -2.428 1.00 0.00 H new ATOM 69 N PRO A 7 -9.308 1.717 -0.463 1.00 0.00 N ATOM 70 CA PRO A 7 -9.644 0.384 0.039 1.00 0.00 C ATOM 71 C PRO A 7 -8.500 -0.321 0.785 1.00 0.00 C ATOM 72 O PRO A 7 -7.347 -0.266 0.362 1.00 0.00 O ATOM 73 CB PRO A 7 -10.055 -0.407 -1.201 1.00 0.00 C ATOM 74 CG PRO A 7 -10.756 0.646 -2.048 1.00 0.00 C ATOM 75 CD PRO A 7 -9.974 1.925 -1.748 1.00 0.00 C ATOM 0 HA PRO A 7 -10.432 0.458 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.193 -0.833 -1.715 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.719 -1.235 -0.952 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.723 0.395 -3.108 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.807 0.745 -1.776 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.246 2.127 -2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.641 2.786 -1.703 1.00 0.00 H new ATOM 83 N ASN A 8 -8.855 -0.970 1.904 1.00 0.00 N ATOM 84 CA ASN A 8 -7.984 -1.594 2.886 1.00 0.00 C ATOM 85 C ASN A 8 -8.147 -3.127 2.867 1.00 0.00 C ATOM 86 O ASN A 8 -7.180 -3.850 3.086 1.00 0.00 O ATOM 87 CB ASN A 8 -8.313 -1.058 4.288 1.00 0.00 C ATOM 88 CG ASN A 8 -7.041 -1.001 5.142 1.00 0.00 C ATOM 89 OD1 ASN A 8 -6.813 -0.023 5.849 1.00 0.00 O ATOM 90 ND2 ASN A 8 -6.179 -2.016 5.047 1.00 0.00 N ATOM 0 H ASN A 8 -9.838 -1.075 2.157 1.00 0.00 H new ATOM 0 HA ASN A 8 -6.952 -1.351 2.634 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.754 -0.064 4.212 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.053 -1.699 4.767 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.304 -1.992 5.570 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.396 -2.815 4.452 1.00 0.00 H new ATOM 97 N ALA A 9 -9.368 -3.631 2.651 1.00 0.00 N ATOM 98 CA ALA A 9 -9.730 -5.041 2.798 1.00 0.00 C ATOM 99 C ALA A 9 -8.909 -5.976 1.906 1.00 0.00 C ATOM 100 O ALA A 9 -8.737 -7.149 2.231 1.00 0.00 O ATOM 101 CB ALA A 9 -11.219 -5.186 2.470 1.00 0.00 C ATOM 0 H ALA A 9 -10.153 -3.049 2.360 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.514 -5.337 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.514 -6.230 2.572 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.804 -4.574 3.157 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.400 -4.857 1.447 1.00 0.00 H new ATOM 107 N ALA A 10 -8.400 -5.439 0.800 1.00 0.00 N ATOM 108 CA ALA A 10 -7.480 -6.102 -0.113 1.00 0.00 C ATOM 109 C ALA A 10 -6.264 -5.196 -0.329 1.00 0.00 C ATOM 110 O ALA A 10 -5.891 -4.896 -1.462 1.00 0.00 O ATOM 111 CB ALA A 10 -8.222 -6.401 -1.420 1.00 0.00 C ATOM 0 H ALA A 10 -8.629 -4.490 0.505 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.122 -7.048 0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.547 -6.898 -2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.074 -7.050 -1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.574 -5.468 -1.860 1.00 0.00 H new ATOM 117 N CYS A 11 -5.660 -4.744 0.777 1.00 0.00 N ATOM 118 CA CYS A 11 -4.576 -3.772 0.795 1.00 0.00 C ATOM 119 C CYS A 11 -3.833 -3.877 2.127 1.00 0.00 C ATOM 120 O CYS A 11 -4.428 -3.890 3.202 1.00 0.00 O ATOM 121 CB CYS A 11 -5.148 -2.354 0.606 1.00 0.00 C ATOM 122 SG CYS A 11 -4.005 -1.006 1.080 1.00 0.00 S ATOM 0 H CYS A 11 -5.926 -5.059 1.710 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.880 -3.976 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.428 -2.225 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.061 -2.263 1.194 1.00 0.00 H new ATOM 127 N HIS A 12 -2.507 -3.903 2.024 1.00 0.00 N ATOM 128 CA HIS A 12 -1.564 -3.476 3.044 1.00 0.00 C ATOM 129 C HIS A 12 -0.751 -2.402 2.310 1.00 0.00 C ATOM 130 O HIS A 12 -0.756 -2.388 1.076 1.00 0.00 O ATOM 131 CB HIS A 12 -0.741 -4.692 3.522 1.00 0.00 C ATOM 132 CG HIS A 12 -0.122 -4.625 4.916 1.00 0.00 C ATOM 133 ND1 HIS A 12 1.271 -4.626 5.025 1.00 0.00 N ATOM 134 CD2 HIS A 12 -0.649 -4.551 6.197 1.00 0.00 C ATOM 135 CE1 HIS A 12 1.532 -4.541 6.331 1.00 0.00 C ATOM 136 NE2 HIS A 12 0.417 -4.488 7.072 1.00 0.00 N ATOM 0 H HIS A 12 -2.041 -4.241 1.182 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.999 -3.075 3.959 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.386 -5.570 3.483 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.064 -4.855 2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.696 -4.544 6.460 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.530 -4.518 6.744 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.366 -4.415 8.088 1.00 0.00 H new ATOM 144 N PRO A 13 -0.089 -1.478 3.009 1.00 0.00 N ATOM 145 CA PRO A 13 0.772 -0.449 2.463 1.00 0.00 C ATOM 146 C PRO A 13 2.061 -1.065 1.860 1.00 0.00 C ATOM 147 O PRO A 13 3.155 -0.587 2.156 1.00 0.00 O ATOM 148 CB PRO A 13 1.032 0.397 3.697 1.00 0.00 C ATOM 149 CG PRO A 13 1.111 -0.549 4.851 1.00 0.00 C ATOM 150 CD PRO A 13 -0.130 -1.323 4.446 1.00 0.00 C ATOM 0 HA PRO A 13 0.350 0.120 1.635 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.959 0.960 3.593 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.233 1.123 3.845 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.020 -1.150 4.867 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.031 -0.065 5.824 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.154 -2.296 4.937 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.031 -0.791 4.750 1.00 0.00 H new ATOM 158 N CYS A 14 1.956 -2.187 1.117 1.00 0.00 N ATOM 159 CA CYS A 14 3.080 -3.125 0.932 1.00 0.00 C ATOM 160 C CYS A 14 2.741 -4.097 -0.196 1.00 0.00 C ATOM 161 O CYS A 14 3.523 -4.249 -1.131 1.00 0.00 O ATOM 162 CB CYS A 14 3.331 -3.822 2.261 1.00 0.00 C ATOM 163 SG CYS A 14 4.661 -5.016 2.180 1.00 0.00 S ATOM 0 H CYS A 14 1.101 -2.464 0.635 1.00 0.00 H new ATOM 0 HA CYS A 14 3.996 -2.611 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.566 -3.075 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.418 -4.324 2.581 1.00 0.00 H new ATOM 168 N SER A 15 1.549 -4.708 -0.145 1.00 0.00 N ATOM 169 CA SER A 15 0.959 -5.407 -1.280 1.00 0.00 C ATOM 170 C SER A 15 0.823 -4.469 -2.489 1.00 0.00 C ATOM 171 O SER A 15 0.806 -4.934 -3.627 1.00 0.00 O ATOM 172 CB SER A 15 -0.425 -5.923 -0.872 1.00 0.00 C ATOM 173 OG SER A 15 -0.319 -6.720 0.291 1.00 0.00 O ATOM 0 H SER A 15 0.969 -4.727 0.694 1.00 0.00 H new ATOM 0 HA SER A 15 1.606 -6.237 -1.564 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.096 -5.084 -0.688 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.859 -6.506 -1.684 1.00 0.00 H new ATOM 0 HG SER A 15 -1.207 -7.045 0.547 1.00 0.00 H new ATOM 179 N CYS A 16 0.739 -3.155 -2.239 1.00 0.00 N ATOM 180 CA CYS A 16 0.662 -2.122 -3.263 1.00 0.00 C ATOM 181 C CYS A 16 1.875 -2.178 -4.198 1.00 0.00 C ATOM 182 O CYS A 16 2.950 -2.649 -3.829 1.00 0.00 O ATOM 183 CB CYS A 16 0.595 -0.751 -2.591 1.00 0.00 C ATOM 184 SG CYS A 16 -0.856 -0.554 -1.532 1.00 0.00 S ATOM 0 H CYS A 16 0.723 -2.779 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.234 -2.291 -3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.496 -0.600 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.586 0.023 -3.358 1.00 0.00 H new ATOM 189 N LYS A 17 1.679 -1.690 -5.427 1.00 0.00 N ATOM 190 CA LYS A 17 2.648 -1.740 -6.507 1.00 0.00 C ATOM 191 C LYS A 17 3.768 -0.723 -6.257 1.00 0.00 C ATOM 192 O LYS A 17 4.943 -1.089 -6.271 1.00 0.00 O ATOM 193 CB LYS A 17 1.909 -1.456 -7.820 1.00 0.00 C ATOM 194 CG LYS A 17 0.831 -2.509 -8.149 1.00 0.00 C ATOM 195 CD LYS A 17 1.395 -3.882 -8.567 1.00 0.00 C ATOM 196 CE LYS A 17 2.109 -3.872 -9.929 1.00 0.00 C ATOM 197 NZ LYS A 17 1.197 -3.486 -11.022 1.00 0.00 N ATOM 0 H LYS A 17 0.808 -1.235 -5.699 1.00 0.00 H new ATOM 0 HA LYS A 17 3.115 -2.723 -6.563 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.442 -0.473 -7.761 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.631 -1.418 -8.635 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.191 -2.642 -7.277 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.200 -2.128 -8.952 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.094 -4.225 -7.804 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.579 -4.604 -8.600 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.949 -3.178 -9.894 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.521 -4.861 -10.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.655 -3.669 -11.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.321 -4.043 -10.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.971 -2.474 -10.944 1.00 0.00 H new ATOM 211 N ASP A 18 3.407 0.542 -6.004 1.00 0.00 N ATOM 212 CA ASP A 18 4.318 1.587 -5.557 1.00 0.00 C ATOM 213 C ASP A 18 3.947 1.913 -4.113 1.00 0.00 C ATOM 214 O ASP A 18 3.069 2.741 -3.872 1.00 0.00 O ATOM 215 CB ASP A 18 4.190 2.808 -6.480 1.00 0.00 C ATOM 216 CG ASP A 18 5.102 3.957 -6.046 1.00 0.00 C ATOM 217 OD1 ASP A 18 6.009 3.753 -5.241 1.00 0.00 O ATOM 218 OD2 ASP A 18 4.869 5.156 -6.653 1.00 0.00 O ATOM 0 H ASP A 18 2.446 0.868 -6.109 1.00 0.00 H new ATOM 0 HA ASP A 18 5.360 1.268 -5.599 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.436 2.517 -7.501 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.155 3.150 -6.486 1.00 0.00 H new ATOM 224 N ARG A 19 4.418 1.066 -3.191 1.00 0.00 N ATOM 225 CA ARG A 19 3.881 0.991 -1.842 1.00 0.00 C ATOM 226 C ARG A 19 4.491 2.088 -0.966 1.00 0.00 C ATOM 227 O ARG A 19 5.610 2.528 -1.232 1.00 0.00 O ATOM 228 CB ARG A 19 4.226 -0.400 -1.241 1.00 0.00 C ATOM 229 CG ARG A 19 5.748 -0.652 -0.872 1.00 0.00 C ATOM 230 CD ARG A 19 6.225 -2.037 -1.357 1.00 0.00 C ATOM 231 NE ARG A 19 6.241 -2.143 -2.827 1.00 0.00 N ATOM 232 CZ ARG A 19 6.001 -3.255 -3.547 1.00 0.00 C ATOM 233 NH1 ARG A 19 5.640 -4.409 -2.968 1.00 0.00 N ATOM 234 NH2 ARG A 19 6.126 -3.217 -4.879 1.00 0.00 N ATOM 0 H ARG A 19 5.184 0.415 -3.367 1.00 0.00 H new ATOM 0 HA ARG A 19 2.800 1.129 -1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.628 -0.541 -0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.916 -1.166 -1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.366 0.125 -1.322 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.879 -0.578 0.208 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.226 -2.229 -0.971 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.572 -2.807 -0.947 1.00 0.00 H new ATOM 0 HE ARG A 19 6.454 -1.293 -3.349 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.540 -4.462 -1.954 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.465 -5.234 -3.541 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.401 -2.350 -5.341 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.946 -4.055 -5.432 1.00 0.00 H new ATOM 263 N SER A 21 6.530 3.757 2.098 1.00 0.00 N ATOM 264 CA SER A 21 7.901 3.586 2.548 1.00 0.00 C ATOM 265 C SER A 21 8.118 2.372 3.426 1.00 0.00 C ATOM 266 O SER A 21 9.064 1.615 3.217 1.00 0.00 O ATOM 267 CB SER A 21 8.297 4.794 3.391 1.00 0.00 C ATOM 268 OG SER A 21 7.169 5.509 3.863 1.00 0.00 O ATOM 0 HA SER A 21 8.496 3.467 1.642 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.896 4.463 4.239 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.925 5.459 2.798 1.00 0.00 H new ATOM 0 HG SER A 21 6.359 5.162 3.434 1.00 0.00 H new ATOM 274 N TYR A 22 7.309 2.293 4.483 1.00 0.00 N ATOM 275 CA TYR A 22 7.596 1.490 5.652 1.00 0.00 C ATOM 276 C TYR A 22 7.864 0.038 5.277 1.00 0.00 C ATOM 277 O TYR A 22 8.706 -0.595 5.912 1.00 0.00 O ATOM 278 CB TYR A 22 6.441 1.617 6.662 1.00 0.00 C ATOM 279 CG TYR A 22 5.212 2.428 6.268 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.304 3.834 6.256 1.00 0.00 C ATOM 281 CD2 TYR A 22 3.979 1.809 5.988 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.176 4.618 5.965 1.00 0.00 C ATOM 283 CE2 TYR A 22 2.836 2.600 5.766 1.00 0.00 C ATOM 284 CZ TYR A 22 2.938 4.000 5.729 1.00 0.00 C ATOM 285 OH TYR A 22 1.836 4.759 5.464 1.00 0.00 O ATOM 0 H TYR A 22 6.424 2.797 4.543 1.00 0.00 H new ATOM 0 HA TYR A 22 8.507 1.862 6.121 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.107 0.610 6.911 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.846 2.053 7.575 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.248 4.312 6.472 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.910 0.732 5.944 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.261 5.694 5.923 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.875 2.128 5.623 1.00 0.00 H new ATOM 0 HH TYR A 22 1.062 4.174 5.324 1.00 0.00 H new ATOM 295 N CYS A 23 7.192 -0.475 4.242 1.00 0.00 N ATOM 296 CA CYS A 23 7.398 -1.902 3.920 1.00 0.00 C ATOM 297 C CYS A 23 8.602 -2.125 2.988 1.00 0.00 C ATOM 298 O CYS A 23 9.147 -3.227 2.945 1.00 0.00 O ATOM 299 CB CYS A 23 6.112 -2.504 3.332 1.00 0.00 C ATOM 300 SG CYS A 23 6.369 -3.947 2.254 1.00 0.00 S ATOM 0 H CYS A 23 6.540 0.032 3.643 1.00 0.00 H new ATOM 0 HA CYS A 23 7.632 -2.420 4.850 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.455 -2.793 4.152 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.593 -1.732 2.764 1.00 0.00 H new ATOM 305 N GLY A 24 9.087 -1.085 2.324 1.00 0.00 N ATOM 306 CA GLY A 24 10.294 -1.102 1.511 1.00 0.00 C ATOM 307 C GLY A 24 11.498 -0.606 2.313 1.00 0.00 C ATOM 308 O GLY A 24 12.425 -0.042 1.734 1.00 0.00 O ATOM 0 H GLY A 24 8.633 -0.172 2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.482 -2.114 1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.154 -0.474 0.631 1.00 0.00 H new ATOM 312 N GLN A 25 11.478 -0.812 3.638 1.00 0.00 N ATOM 313 CA GLN A 25 12.539 -0.430 4.564 1.00 0.00 C ATOM 314 C GLN A 25 12.557 -1.427 5.725 1.00 0.00 C ATOM 315 O GLN A 25 13.581 -2.051 5.989 1.00 0.00 O ATOM 316 CB GLN A 25 12.298 1.011 5.113 1.00 0.00 C ATOM 317 CG GLN A 25 12.497 2.051 4.002 1.00 0.00 C ATOM 318 CD GLN A 25 12.425 3.469 4.558 1.00 0.00 C ATOM 319 OE1 GLN A 25 11.439 4.171 4.354 1.00 0.00 O ATOM 320 NE2 GLN A 25 13.476 3.901 5.258 1.00 0.00 N ATOM 0 H GLN A 25 10.692 -1.265 4.104 1.00 0.00 H new ATOM 0 HA GLN A 25 13.495 -0.441 4.041 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.288 1.089 5.515 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.985 1.213 5.935 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.463 1.894 3.522 1.00 0.00 H new ATOM 0 HG3 GLN A 25 11.734 1.919 3.235 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.277 3.287 5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.478 4.845 5.645 1.00 0.00 H new