USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 261 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+ -157:sc= 1.27 (180deg=1.12) USER MOD Single : A 7 ASN : amide:sc= -0.808 K(o=-0.81,f=-6.3!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : +bothHN:sc= 1.37 K(o=1.4,f=-6.9!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 17 SER OG : rot 78:sc= 0.227 USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= 1.35 (180deg=1.18) USER MOD Single : A 32 THR OG1 : rot 64:sc= -0.227 USER MOD Single : A 34 THR OG1 : rot -170:sc= -0.039 USER MOD Single : A 37 LYS NZ :NH3+ 167:sc= -0.0315 (180deg=-0.263) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.598 2.698 1.354 1.00 0.00 N ATOM 2 CA GLY A 1 -8.797 2.096 2.447 1.00 0.00 C ATOM 3 C GLY A 1 -7.894 3.122 3.086 1.00 0.00 C ATOM 4 O GLY A 1 -8.264 4.289 3.170 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.453 2.127 1.195 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.872 3.666 1.617 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.032 2.723 0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.463 1.673 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.198 1.275 2.054 1.00 0.00 H new ATOM 10 N PHE A 2 -6.715 2.691 3.521 1.00 0.00 N ATOM 11 CA PHE A 2 -5.758 3.596 4.148 1.00 0.00 C ATOM 12 C PHE A 2 -5.271 4.630 3.141 1.00 0.00 C ATOM 13 O PHE A 2 -5.251 5.825 3.419 1.00 0.00 O ATOM 14 CB PHE A 2 -4.570 2.811 4.712 1.00 0.00 C ATOM 15 CG PHE A 2 -3.565 3.672 5.425 1.00 0.00 C ATOM 16 CD1 PHE A 2 -3.750 4.017 6.753 1.00 0.00 C ATOM 17 CD2 PHE A 2 -2.439 4.140 4.766 1.00 0.00 C ATOM 18 CE1 PHE A 2 -2.833 4.812 7.412 1.00 0.00 C ATOM 19 CE2 PHE A 2 -1.518 4.937 5.419 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.716 5.273 6.744 1.00 0.00 C ATOM 0 H PHE A 2 -6.399 1.724 3.451 1.00 0.00 H new ATOM 0 HA PHE A 2 -6.257 4.112 4.969 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.941 2.053 5.402 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.073 2.285 3.897 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.622 3.660 7.280 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -2.280 3.879 3.730 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -2.989 5.073 8.448 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.645 5.296 4.894 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.998 5.896 7.257 1.00 0.00 H new ATOM 30 N GLY A 3 -4.880 4.153 1.968 1.00 0.00 N ATOM 31 CA GLY A 3 -4.405 5.045 0.935 1.00 0.00 C ATOM 32 C GLY A 3 -5.377 5.138 -0.219 1.00 0.00 C ATOM 33 O GLY A 3 -6.140 6.092 -0.322 1.00 0.00 O ATOM 0 H GLY A 3 -4.884 3.165 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.246 6.037 1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.439 4.696 0.569 1.00 0.00 H new ATOM 37 N CYS A 4 -5.356 4.138 -1.084 1.00 0.00 N ATOM 38 CA CYS A 4 -6.242 4.103 -2.239 1.00 0.00 C ATOM 39 C CYS A 4 -7.690 3.852 -1.806 1.00 0.00 C ATOM 40 O CYS A 4 -7.941 3.292 -0.732 1.00 0.00 O ATOM 41 CB CYS A 4 -5.773 3.016 -3.207 1.00 0.00 C ATOM 42 SG CYS A 4 -4.240 2.188 -2.677 1.00 0.00 S ATOM 0 H CYS A 4 -4.732 3.335 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.208 5.069 -2.742 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.561 2.271 -3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.617 3.459 -4.191 1.00 0.00 H new ATOM 47 N PRO A 5 -8.672 4.262 -2.628 1.00 0.00 N ATOM 48 CA PRO A 5 -8.426 4.933 -3.914 1.00 0.00 C ATOM 49 C PRO A 5 -8.125 6.421 -3.770 1.00 0.00 C ATOM 50 O PRO A 5 -7.935 7.118 -4.761 1.00 0.00 O ATOM 51 CB PRO A 5 -9.743 4.742 -4.652 1.00 0.00 C ATOM 52 CG PRO A 5 -10.775 4.709 -3.578 1.00 0.00 C ATOM 53 CD PRO A 5 -10.116 4.086 -2.375 1.00 0.00 C ATOM 0 HA PRO A 5 -7.553 4.521 -4.420 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.926 5.556 -5.353 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.743 3.818 -5.230 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.130 5.714 -3.350 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.642 4.128 -3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.423 4.578 -1.452 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.379 3.033 -2.277 1.00 0.00 H new ATOM 61 N PHE A 6 -8.091 6.889 -2.532 1.00 0.00 N ATOM 62 CA PHE A 6 -7.817 8.291 -2.246 1.00 0.00 C ATOM 63 C PHE A 6 -6.415 8.671 -2.705 1.00 0.00 C ATOM 64 O PHE A 6 -6.249 9.394 -3.685 1.00 0.00 O ATOM 65 CB PHE A 6 -7.978 8.573 -0.749 1.00 0.00 C ATOM 66 CG PHE A 6 -9.277 8.073 -0.186 1.00 0.00 C ATOM 67 CD1 PHE A 6 -10.462 8.738 -0.452 1.00 0.00 C ATOM 68 CD2 PHE A 6 -9.313 6.933 0.603 1.00 0.00 C ATOM 69 CE1 PHE A 6 -11.660 8.278 0.059 1.00 0.00 C ATOM 70 CE2 PHE A 6 -10.507 6.467 1.115 1.00 0.00 C ATOM 71 CZ PHE A 6 -11.683 7.140 0.843 1.00 0.00 C ATOM 0 H PHE A 6 -8.251 6.315 -1.704 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.536 8.898 -2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.153 8.109 -0.208 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.906 9.647 -0.579 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.449 9.626 -1.066 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.397 6.404 0.819 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.577 8.807 -0.154 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.522 5.578 1.727 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.619 6.777 1.242 1.00 0.00 H new ATOM 81 N ASN A 7 -5.404 8.182 -2.001 1.00 0.00 N ATOM 82 CA ASN A 7 -4.031 8.489 -2.372 1.00 0.00 C ATOM 83 C ASN A 7 -3.124 7.264 -2.302 1.00 0.00 C ATOM 84 O ASN A 7 -2.772 6.763 -1.212 1.00 0.00 O ATOM 85 CB ASN A 7 -3.461 9.617 -1.513 1.00 0.00 C ATOM 86 CG ASN A 7 -2.150 10.139 -2.073 1.00 0.00 C ATOM 87 OD1 ASN A 7 -1.806 9.877 -3.229 1.00 0.00 O ATOM 88 ND2 ASN A 7 -1.407 10.876 -1.267 1.00 0.00 N ATOM 0 H ASN A 7 -5.505 7.581 -1.183 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.060 8.821 -3.410 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.183 10.432 -1.456 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.305 9.257 -0.496 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.516 11.250 -1.594 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.724 11.072 -0.318 1.00 0.00 H new ATOM 95 N GLU A 8 -2.734 6.788 -3.481 1.00 0.00 N ATOM 96 CA GLU A 8 -1.841 5.649 -3.574 1.00 0.00 C ATOM 97 C GLU A 8 -0.534 6.014 -2.898 1.00 0.00 C ATOM 98 O GLU A 8 0.079 5.186 -2.244 1.00 0.00 O ATOM 99 CB GLU A 8 -1.623 5.232 -5.042 1.00 0.00 C ATOM 100 CG GLU A 8 -0.385 5.824 -5.718 1.00 0.00 C ATOM 101 CD GLU A 8 0.875 4.996 -5.495 1.00 0.00 C ATOM 102 OE1 GLU A 8 0.809 3.759 -5.613 1.00 0.00 O ATOM 103 OE2 GLU A 8 1.933 5.586 -5.190 1.00 0.00 O ATOM 0 H GLU A 8 -3.024 7.175 -4.379 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.282 4.789 -3.071 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.555 4.145 -5.086 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.503 5.520 -5.618 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.570 5.911 -6.789 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.220 6.833 -5.340 1.00 0.00 H new ATOM 110 N ASN A 9 -0.158 7.286 -3.019 1.00 0.00 N ATOM 111 CA ASN A 9 1.071 7.789 -2.418 1.00 0.00 C ATOM 112 C ASN A 9 1.005 7.703 -0.904 1.00 0.00 C ATOM 113 O ASN A 9 2.017 7.493 -0.258 1.00 0.00 O ATOM 114 CB ASN A 9 1.351 9.228 -2.855 1.00 0.00 C ATOM 115 CG ASN A 9 2.203 9.298 -4.108 1.00 0.00 C ATOM 116 OD1 ASN A 9 3.429 9.349 -4.035 1.00 0.00 O ATOM 117 ND2 ASN A 9 1.562 9.304 -5.266 1.00 0.00 N ATOM 0 H ASN A 9 -0.692 7.988 -3.531 1.00 0.00 H new ATOM 0 HA ASN A 9 1.891 7.161 -2.767 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.406 9.741 -3.033 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.854 9.759 -2.047 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.087 9.352 -6.139 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.543 9.260 -5.285 1.00 0.00 H new ATOM 124 N GLU A 10 -0.188 7.860 -0.339 1.00 0.00 N ATOM 125 CA GLU A 10 -0.353 7.757 1.107 1.00 0.00 C ATOM 126 C GLU A 10 -0.091 6.327 1.527 1.00 0.00 C ATOM 127 O GLU A 10 0.682 6.065 2.454 1.00 0.00 O ATOM 128 CB GLU A 10 -1.757 8.182 1.540 1.00 0.00 C ATOM 129 CG GLU A 10 -1.764 9.357 2.501 1.00 0.00 C ATOM 130 CD GLU A 10 -1.275 10.632 1.852 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.100 11.334 1.229 1.00 0.00 O ATOM 132 OE2 GLU A 10 -0.067 10.922 1.942 1.00 0.00 O ATOM 0 H GLU A 10 -1.046 8.057 -0.854 1.00 0.00 H new ATOM 0 HA GLU A 10 0.357 8.428 1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.338 8.443 0.655 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.256 7.335 2.011 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.775 9.509 2.878 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.135 9.125 3.360 1.00 0.00 H new ATOM 139 N CYS A 11 -0.723 5.391 0.828 1.00 0.00 N ATOM 140 CA CYS A 11 -0.505 3.977 1.129 1.00 0.00 C ATOM 141 C CYS A 11 0.950 3.619 0.831 1.00 0.00 C ATOM 142 O CYS A 11 1.616 2.929 1.608 1.00 0.00 O ATOM 143 CB CYS A 11 -1.452 3.094 0.307 1.00 0.00 C ATOM 144 SG CYS A 11 -1.098 1.307 0.410 1.00 0.00 S ATOM 0 H CYS A 11 -1.376 5.576 0.066 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.714 3.800 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.474 3.269 0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.401 3.402 -0.737 1.00 0.00 H new ATOM 149 N HIS A 12 1.431 4.146 -0.285 1.00 0.00 N ATOM 150 CA HIS A 12 2.793 3.933 -0.750 1.00 0.00 C ATOM 151 C HIS A 12 3.809 4.453 0.262 1.00 0.00 C ATOM 152 O HIS A 12 4.723 3.731 0.651 1.00 0.00 O ATOM 153 CB HIS A 12 2.991 4.648 -2.087 1.00 0.00 C ATOM 154 CG HIS A 12 4.017 4.023 -2.972 1.00 0.00 C ATOM 155 ND1 HIS A 12 3.905 3.990 -4.342 1.00 0.00 N ATOM 156 CD2 HIS A 12 5.186 3.415 -2.675 1.00 0.00 C ATOM 157 CE1 HIS A 12 4.959 3.385 -4.853 1.00 0.00 C ATOM 158 NE2 HIS A 12 5.753 3.025 -3.860 1.00 0.00 N ATOM 0 H HIS A 12 0.878 4.742 -0.901 1.00 0.00 H new ATOM 0 HA HIS A 12 2.951 2.861 -0.872 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.039 4.674 -2.616 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.276 5.682 -1.894 1.00 0.00 H new ATOM 0 HD1 HIS A 12 3.128 4.374 -4.879 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.597 3.264 -1.688 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.142 3.213 -5.903 1.00 0.00 H new ATOM 0 HE2 HIS A 12 6.643 2.536 -3.959 1.00 0.00 H new ATOM 167 N ALA A 13 3.647 5.708 0.672 1.00 0.00 N ATOM 168 CA ALA A 13 4.547 6.331 1.635 1.00 0.00 C ATOM 169 C ALA A 13 4.557 5.550 2.933 1.00 0.00 C ATOM 170 O ALA A 13 5.617 5.308 3.509 1.00 0.00 O ATOM 171 CB ALA A 13 4.153 7.777 1.893 1.00 0.00 C ATOM 0 H ALA A 13 2.895 6.316 0.349 1.00 0.00 H new ATOM 0 HA ALA A 13 5.552 6.322 1.212 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.840 8.218 2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.197 8.338 0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.138 7.812 2.290 1.00 0.00 H new ATOM 177 N HIS A 14 3.371 5.159 3.396 1.00 0.00 N ATOM 178 CA HIS A 14 3.272 4.373 4.618 1.00 0.00 C ATOM 179 C HIS A 14 4.094 3.100 4.471 1.00 0.00 C ATOM 180 O HIS A 14 4.945 2.791 5.304 1.00 0.00 O ATOM 181 CB HIS A 14 1.820 4.011 4.919 1.00 0.00 C ATOM 182 CG HIS A 14 1.637 3.345 6.252 1.00 0.00 C ATOM 183 ND1 HIS A 14 2.110 3.880 7.435 1.00 0.00 N ATOM 184 CD2 HIS A 14 1.042 2.175 6.583 1.00 0.00 C ATOM 185 CE1 HIS A 14 1.815 3.064 8.432 1.00 0.00 C ATOM 186 NE2 HIS A 14 1.166 2.025 7.942 1.00 0.00 N ATOM 0 H HIS A 14 2.479 5.371 2.949 1.00 0.00 H new ATOM 0 HA HIS A 14 3.656 4.970 5.445 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.213 4.916 4.887 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.448 3.350 4.136 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.559 1.487 5.904 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.063 3.221 9.471 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.813 1.237 8.485 1.00 0.00 H new ATOM 195 N CYS A 15 3.831 2.381 3.390 1.00 0.00 N ATOM 196 CA CYS A 15 4.540 1.143 3.089 1.00 0.00 C ATOM 197 C CYS A 15 6.040 1.399 3.017 1.00 0.00 C ATOM 198 O CYS A 15 6.851 0.615 3.512 1.00 0.00 O ATOM 199 CB CYS A 15 4.041 0.563 1.765 1.00 0.00 C ATOM 200 SG CYS A 15 3.535 -1.185 1.853 1.00 0.00 S ATOM 0 H CYS A 15 3.125 2.636 2.700 1.00 0.00 H new ATOM 0 HA CYS A 15 4.346 0.424 3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.195 1.157 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.829 0.664 1.018 1.00 0.00 H new ATOM 205 N LEU A 16 6.393 2.527 2.431 1.00 0.00 N ATOM 206 CA LEU A 16 7.782 2.930 2.282 1.00 0.00 C ATOM 207 C LEU A 16 8.479 3.015 3.634 1.00 0.00 C ATOM 208 O LEU A 16 9.674 2.728 3.746 1.00 0.00 O ATOM 209 CB LEU A 16 7.863 4.285 1.583 1.00 0.00 C ATOM 210 CG LEU A 16 7.834 4.241 0.053 1.00 0.00 C ATOM 211 CD1 LEU A 16 7.657 5.640 -0.514 1.00 0.00 C ATOM 212 CD2 LEU A 16 9.103 3.604 -0.491 1.00 0.00 C ATOM 0 H LEU A 16 5.724 3.193 2.043 1.00 0.00 H new ATOM 0 HA LEU A 16 8.286 2.175 1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.033 4.902 1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.781 4.782 1.897 1.00 0.00 H new ATOM 0 HG LEU A 16 6.986 3.631 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.638 5.592 -1.603 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.719 6.063 -0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.486 6.270 -0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.061 3.583 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.968 4.186 -0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.191 2.586 -0.111 1.00 0.00 H new ATOM 224 N SER A 17 7.717 3.390 4.654 1.00 0.00 N ATOM 225 CA SER A 17 8.249 3.531 6.002 1.00 0.00 C ATOM 226 C SER A 17 8.493 2.174 6.666 1.00 0.00 C ATOM 227 O SER A 17 9.336 2.059 7.552 1.00 0.00 O ATOM 228 CB SER A 17 7.288 4.355 6.863 1.00 0.00 C ATOM 229 OG SER A 17 6.685 5.399 6.113 1.00 0.00 O ATOM 0 H SER A 17 6.723 3.603 4.571 1.00 0.00 H new ATOM 0 HA SER A 17 9.208 4.043 5.921 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.514 3.705 7.271 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.828 4.779 7.710 1.00 0.00 H new ATOM 0 HG SER A 17 5.964 5.031 5.561 1.00 0.00 H new ATOM 235 N ILE A 18 7.781 1.138 6.228 1.00 0.00 N ATOM 236 CA ILE A 18 7.939 -0.180 6.833 1.00 0.00 C ATOM 237 C ILE A 18 8.853 -1.077 6.003 1.00 0.00 C ATOM 238 O ILE A 18 8.678 -2.296 5.956 1.00 0.00 O ATOM 239 CB ILE A 18 6.583 -0.881 7.091 1.00 0.00 C ATOM 240 CG1 ILE A 18 5.635 -0.704 5.905 1.00 0.00 C ATOM 241 CG2 ILE A 18 5.948 -0.344 8.367 1.00 0.00 C ATOM 242 CD1 ILE A 18 4.305 -1.407 6.074 1.00 0.00 C ATOM 0 H ILE A 18 7.101 1.184 5.470 1.00 0.00 H new ATOM 0 HA ILE A 18 8.410 -0.012 7.801 1.00 0.00 H new ATOM 0 HB ILE A 18 6.770 -1.948 7.212 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.456 0.360 5.751 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.121 -1.079 5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.995 -0.845 8.538 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.612 -0.531 9.211 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.782 0.729 8.267 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.688 -1.235 5.192 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.472 -2.477 6.197 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.796 -1.016 6.955 1.00 0.00 H new ATOM 254 N GLY A 19 9.811 -0.460 5.322 1.00 0.00 N ATOM 255 CA GLY A 19 10.770 -1.211 4.529 1.00 0.00 C ATOM 256 C GLY A 19 10.329 -1.464 3.101 1.00 0.00 C ATOM 257 O GLY A 19 11.163 -1.580 2.205 1.00 0.00 O ATOM 0 H GLY A 19 9.942 0.551 5.304 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.716 -0.670 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.957 -2.168 5.015 1.00 0.00 H new ATOM 261 N ARG A 20 9.027 -1.531 2.877 1.00 0.00 N ATOM 262 CA ARG A 20 8.498 -1.791 1.541 1.00 0.00 C ATOM 263 C ARG A 20 8.837 -0.633 0.607 1.00 0.00 C ATOM 264 O ARG A 20 8.911 0.517 1.033 1.00 0.00 O ATOM 265 CB ARG A 20 6.981 -2.002 1.581 1.00 0.00 C ATOM 266 CG ARG A 20 6.437 -2.414 2.944 1.00 0.00 C ATOM 267 CD ARG A 20 6.862 -3.818 3.336 1.00 0.00 C ATOM 268 NE ARG A 20 5.800 -4.521 4.047 1.00 0.00 N ATOM 269 CZ ARG A 20 5.797 -4.759 5.358 1.00 0.00 C ATOM 270 NH1 ARG A 20 6.771 -4.291 6.133 1.00 0.00 N ATOM 271 NH2 ARG A 20 4.799 -5.448 5.897 1.00 0.00 N ATOM 0 H ARG A 20 8.316 -1.410 3.598 1.00 0.00 H new ATOM 0 HA ARG A 20 8.961 -2.703 1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.490 -1.079 1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.714 -2.766 0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.783 -1.708 3.699 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.349 -2.357 2.930 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.136 -4.379 2.442 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.751 -3.768 3.965 1.00 0.00 H new ATOM 0 HE ARG A 20 5.004 -4.854 3.503 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.529 -3.744 5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.760 -4.479 7.136 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.040 -5.792 5.308 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.791 -5.634 6.900 1.00 0.00 H new ATOM 285 N LYS A 21 9.093 -0.938 -0.655 1.00 0.00 N ATOM 286 CA LYS A 21 9.430 0.098 -1.623 1.00 0.00 C ATOM 287 C LYS A 21 8.282 0.358 -2.586 1.00 0.00 C ATOM 288 O LYS A 21 7.988 1.504 -2.930 1.00 0.00 O ATOM 289 CB LYS A 21 10.708 -0.270 -2.379 1.00 0.00 C ATOM 290 CG LYS A 21 11.944 -0.294 -1.490 1.00 0.00 C ATOM 291 CD LYS A 21 12.219 1.075 -0.880 1.00 0.00 C ATOM 292 CE LYS A 21 12.523 0.978 0.610 1.00 0.00 C ATOM 293 NZ LYS A 21 11.427 1.545 1.446 1.00 0.00 N ATOM 0 H LYS A 21 9.075 -1.885 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 21 9.609 1.023 -1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.581 -1.249 -2.840 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.863 0.445 -3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.808 -1.027 -0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.807 -0.614 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.061 1.540 -1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.355 1.722 -1.034 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.680 -0.066 0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.452 1.506 0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.585 1.294 2.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.415 2.580 1.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.515 1.157 1.132 1.00 0.00 H new ATOM 307 N PHE A 22 7.637 -0.706 -3.015 1.00 0.00 N ATOM 308 CA PHE A 22 6.511 -0.599 -3.933 1.00 0.00 C ATOM 309 C PHE A 22 5.334 -1.403 -3.409 1.00 0.00 C ATOM 310 O PHE A 22 5.510 -2.328 -2.612 1.00 0.00 O ATOM 311 CB PHE A 22 6.871 -1.090 -5.339 1.00 0.00 C ATOM 312 CG PHE A 22 8.274 -0.761 -5.775 1.00 0.00 C ATOM 313 CD1 PHE A 22 8.594 0.513 -6.216 1.00 0.00 C ATOM 314 CD2 PHE A 22 9.267 -1.727 -5.747 1.00 0.00 C ATOM 315 CE1 PHE A 22 9.880 0.818 -6.620 1.00 0.00 C ATOM 316 CE2 PHE A 22 10.555 -1.427 -6.148 1.00 0.00 C ATOM 317 CZ PHE A 22 10.861 -0.154 -6.586 1.00 0.00 C ATOM 0 H PHE A 22 7.871 -1.661 -2.744 1.00 0.00 H new ATOM 0 HA PHE A 22 6.245 0.456 -3.999 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.736 -2.171 -5.378 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.171 -0.655 -6.052 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.830 1.276 -6.244 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.032 -2.725 -5.408 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.118 1.815 -6.962 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.321 -2.187 -6.119 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.867 0.082 -6.902 1.00 0.00 H new ATOM 327 N GLY A 23 4.152 -1.065 -3.889 1.00 0.00 N ATOM 328 CA GLY A 23 2.945 -1.736 -3.460 1.00 0.00 C ATOM 329 C GLY A 23 1.772 -0.783 -3.401 1.00 0.00 C ATOM 330 O GLY A 23 1.963 0.433 -3.395 1.00 0.00 O ATOM 0 H GLY A 23 4.004 -0.327 -4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.718 -2.552 -4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.104 -2.180 -2.477 1.00 0.00 H new ATOM 334 N PHE A 24 0.568 -1.333 -3.349 1.00 0.00 N ATOM 335 CA PHE A 24 -0.649 -0.533 -3.296 1.00 0.00 C ATOM 336 C PHE A 24 -1.807 -1.386 -2.801 1.00 0.00 C ATOM 337 O PHE A 24 -1.626 -2.556 -2.478 1.00 0.00 O ATOM 338 CB PHE A 24 -0.978 0.065 -4.674 1.00 0.00 C ATOM 339 CG PHE A 24 -1.097 -0.953 -5.780 1.00 0.00 C ATOM 340 CD1 PHE A 24 0.021 -1.350 -6.496 1.00 0.00 C ATOM 341 CD2 PHE A 24 -2.327 -1.506 -6.105 1.00 0.00 C ATOM 342 CE1 PHE A 24 -0.085 -2.280 -7.513 1.00 0.00 C ATOM 343 CE2 PHE A 24 -2.438 -2.436 -7.120 1.00 0.00 C ATOM 344 CZ PHE A 24 -1.315 -2.823 -7.826 1.00 0.00 C ATOM 0 H PHE A 24 0.406 -2.340 -3.342 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.489 0.292 -2.602 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.915 0.618 -4.603 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.203 0.784 -4.940 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.986 -0.928 -6.257 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.208 -1.206 -5.558 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.794 -2.582 -8.063 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.401 -2.860 -7.362 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.399 -3.549 -8.621 1.00 0.00 H new ATOM 354 N CYS A 25 -2.994 -0.807 -2.744 1.00 0.00 N ATOM 355 CA CYS A 25 -4.170 -1.530 -2.280 1.00 0.00 C ATOM 356 C CYS A 25 -4.572 -2.620 -3.268 1.00 0.00 C ATOM 357 O CYS A 25 -5.013 -2.341 -4.389 1.00 0.00 O ATOM 358 CB CYS A 25 -5.330 -0.565 -2.054 1.00 0.00 C ATOM 359 SG CYS A 25 -4.857 0.964 -1.182 1.00 0.00 S ATOM 0 H CYS A 25 -3.171 0.161 -3.013 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.920 -2.009 -1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.765 -0.302 -3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.107 -1.073 -1.482 1.00 0.00 H new ATOM 364 N ALA A 26 -4.414 -3.863 -2.843 1.00 0.00 N ATOM 365 CA ALA A 26 -4.751 -5.012 -3.660 1.00 0.00 C ATOM 366 C ALA A 26 -5.668 -5.953 -2.886 1.00 0.00 C ATOM 367 O ALA A 26 -6.298 -5.549 -1.906 1.00 0.00 O ATOM 368 CB ALA A 26 -3.484 -5.729 -4.108 1.00 0.00 C ATOM 0 H ALA A 26 -4.048 -4.101 -1.921 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.281 -4.674 -4.550 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.751 -6.590 -4.721 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.866 -5.046 -4.691 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.927 -6.065 -3.233 1.00 0.00 H new ATOM 374 N GLY A 27 -5.756 -7.196 -3.335 1.00 0.00 N ATOM 375 CA GLY A 27 -6.600 -8.167 -2.667 1.00 0.00 C ATOM 376 C GLY A 27 -8.065 -8.011 -3.031 1.00 0.00 C ATOM 377 O GLY A 27 -8.441 -7.044 -3.697 1.00 0.00 O ATOM 0 H GLY A 27 -5.258 -7.551 -4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.269 -9.172 -2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.484 -8.063 -1.588 1.00 0.00 H new ATOM 381 N PRO A 28 -8.919 -8.953 -2.598 1.00 0.00 N ATOM 382 CA PRO A 28 -10.359 -8.921 -2.885 1.00 0.00 C ATOM 383 C PRO A 28 -11.060 -7.752 -2.200 1.00 0.00 C ATOM 384 O PRO A 28 -12.088 -7.272 -2.670 1.00 0.00 O ATOM 385 CB PRO A 28 -10.880 -10.254 -2.327 1.00 0.00 C ATOM 386 CG PRO A 28 -9.668 -11.092 -2.096 1.00 0.00 C ATOM 387 CD PRO A 28 -8.551 -10.133 -1.803 1.00 0.00 C ATOM 0 HA PRO A 28 -10.551 -8.791 -3.950 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -11.434 -10.102 -1.401 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -11.561 -10.734 -3.030 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.821 -11.778 -1.263 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.441 -11.699 -2.972 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.486 -9.900 -0.740 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -7.583 -10.536 -2.101 1.00 0.00 H new ATOM 395 N LEU A 29 -10.490 -7.296 -1.089 1.00 0.00 N ATOM 396 CA LEU A 29 -11.061 -6.182 -0.339 1.00 0.00 C ATOM 397 C LEU A 29 -10.875 -4.878 -1.103 1.00 0.00 C ATOM 398 O LEU A 29 -11.631 -3.926 -0.913 1.00 0.00 O ATOM 399 CB LEU A 29 -10.419 -6.071 1.051 1.00 0.00 C ATOM 400 CG LEU A 29 -10.841 -7.135 2.073 1.00 0.00 C ATOM 401 CD1 LEU A 29 -12.346 -7.358 2.037 1.00 0.00 C ATOM 402 CD2 LEU A 29 -10.096 -8.441 1.834 1.00 0.00 C ATOM 0 H LEU A 29 -9.634 -7.680 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 29 -12.127 -6.371 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -9.336 -6.117 0.934 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -10.654 -5.089 1.461 1.00 0.00 H new ATOM 0 HG LEU A 29 -10.578 -6.770 3.066 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.619 -8.117 2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -12.858 -6.425 2.272 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.641 -7.693 1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.412 -9.180 2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.319 -8.809 0.832 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.024 -8.270 1.928 1.00 0.00 H new ATOM 414 N ARG A 30 -9.834 -4.844 -1.943 1.00 0.00 N ATOM 415 CA ARG A 30 -9.504 -3.683 -2.782 1.00 0.00 C ATOM 416 C ARG A 30 -8.978 -2.495 -1.970 1.00 0.00 C ATOM 417 O ARG A 30 -8.190 -1.697 -2.475 1.00 0.00 O ATOM 418 CB ARG A 30 -10.709 -3.252 -3.627 1.00 0.00 C ATOM 419 CG ARG A 30 -11.088 -4.254 -4.709 1.00 0.00 C ATOM 420 CD ARG A 30 -9.899 -4.606 -5.595 1.00 0.00 C ATOM 421 NE ARG A 30 -9.315 -3.425 -6.236 1.00 0.00 N ATOM 422 CZ ARG A 30 -8.078 -2.984 -5.995 1.00 0.00 C ATOM 423 NH1 ARG A 30 -7.294 -3.634 -5.146 1.00 0.00 N ATOM 424 NH2 ARG A 30 -7.624 -1.896 -6.607 1.00 0.00 N ATOM 0 H ARG A 30 -9.191 -5.627 -2.061 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.700 -4.004 -3.445 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.565 -3.098 -2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.489 -2.292 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.477 -5.161 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.889 -3.841 -5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.138 -5.106 -4.996 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.216 -5.313 -6.361 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.887 -2.910 -6.905 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.636 -4.472 -4.676 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.349 -3.296 -4.963 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.221 -1.394 -7.264 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.678 -1.563 -6.420 1.00 0.00 H new ATOM 438 N ALA A 31 -9.410 -2.380 -0.726 1.00 0.00 N ATOM 439 CA ALA A 31 -8.982 -1.290 0.139 1.00 0.00 C ATOM 440 C ALA A 31 -7.816 -1.709 1.026 1.00 0.00 C ATOM 441 O ALA A 31 -7.308 -0.915 1.820 1.00 0.00 O ATOM 442 CB ALA A 31 -10.151 -0.818 0.990 1.00 0.00 C ATOM 0 H ALA A 31 -10.061 -3.032 -0.289 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.640 -0.469 -0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.825 -0.002 1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.955 -0.469 0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -10.512 -1.644 1.603 1.00 0.00 H new ATOM 448 N THR A 32 -7.401 -2.957 0.884 1.00 0.00 N ATOM 449 CA THR A 32 -6.306 -3.503 1.667 1.00 0.00 C ATOM 450 C THR A 32 -4.963 -3.268 0.984 1.00 0.00 C ATOM 451 O THR A 32 -4.733 -3.752 -0.119 1.00 0.00 O ATOM 452 CB THR A 32 -6.507 -5.014 1.873 1.00 0.00 C ATOM 453 OG1 THR A 32 -7.214 -5.561 0.747 1.00 0.00 O ATOM 454 CG2 THR A 32 -7.280 -5.289 3.154 1.00 0.00 C ATOM 0 H THR A 32 -7.812 -3.618 0.225 1.00 0.00 H new ATOM 0 HA THR A 32 -6.302 -2.992 2.630 1.00 0.00 H new ATOM 0 HB THR A 32 -5.529 -5.488 1.957 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.670 -5.459 -0.062 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.409 -6.364 3.277 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.728 -4.890 4.005 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.258 -4.810 3.099 1.00 0.00 H new ATOM 462 N CYS A 33 -4.081 -2.517 1.632 1.00 0.00 N ATOM 463 CA CYS A 33 -2.763 -2.248 1.069 1.00 0.00 C ATOM 464 C CYS A 33 -1.933 -3.523 1.034 1.00 0.00 C ATOM 465 O CYS A 33 -1.937 -4.310 1.978 1.00 0.00 O ATOM 466 CB CYS A 33 -2.024 -1.176 1.868 1.00 0.00 C ATOM 467 SG CYS A 33 -2.590 0.532 1.555 1.00 0.00 S ATOM 0 H CYS A 33 -4.252 -2.086 2.541 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.907 -1.880 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.135 -1.392 2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.960 -1.240 1.639 1.00 0.00 H new ATOM 472 N THR A 34 -1.255 -3.727 -0.074 1.00 0.00 N ATOM 473 CA THR A 34 -0.407 -4.891 -0.266 1.00 0.00 C ATOM 474 C THR A 34 0.865 -4.489 -1.003 1.00 0.00 C ATOM 475 O THR A 34 0.808 -3.929 -2.101 1.00 0.00 O ATOM 476 CB THR A 34 -1.137 -5.984 -1.068 1.00 0.00 C ATOM 477 OG1 THR A 34 -2.537 -5.959 -0.759 1.00 0.00 O ATOM 478 CG2 THR A 34 -0.568 -7.359 -0.750 1.00 0.00 C ATOM 0 H THR A 34 -1.274 -3.091 -0.871 1.00 0.00 H new ATOM 0 HA THR A 34 -0.156 -5.291 0.716 1.00 0.00 H new ATOM 0 HB THR A 34 -0.993 -5.786 -2.130 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.971 -6.749 -1.144 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.099 -8.115 -1.328 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.491 -7.383 -1.007 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.688 -7.565 0.314 1.00 0.00 H new ATOM 486 N CYS A 35 2.006 -4.764 -0.401 1.00 0.00 N ATOM 487 CA CYS A 35 3.275 -4.405 -1.004 1.00 0.00 C ATOM 488 C CYS A 35 4.080 -5.639 -1.395 1.00 0.00 C ATOM 489 O CYS A 35 3.706 -6.765 -1.068 1.00 0.00 O ATOM 490 CB CYS A 35 4.068 -3.508 -0.054 1.00 0.00 C ATOM 491 SG CYS A 35 3.534 -1.765 -0.089 1.00 0.00 S ATOM 0 H CYS A 35 2.081 -5.233 0.502 1.00 0.00 H new ATOM 0 HA CYS A 35 3.073 -3.852 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.969 -3.890 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.125 -3.562 -0.313 1.00 0.00 H new ATOM 496 N GLY A 36 5.185 -5.412 -2.106 1.00 0.00 N ATOM 497 CA GLY A 36 6.040 -6.502 -2.556 1.00 0.00 C ATOM 498 C GLY A 36 6.596 -7.333 -1.418 1.00 0.00 C ATOM 499 O GLY A 36 6.921 -8.504 -1.588 1.00 0.00 O ATOM 0 H GLY A 36 5.506 -4.483 -2.380 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.472 -7.148 -3.225 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.867 -6.091 -3.135 1.00 0.00 H new ATOM 503 N LYS A 37 6.715 -6.718 -0.259 1.00 0.00 N ATOM 504 CA LYS A 37 7.227 -7.398 0.918 1.00 0.00 C ATOM 505 C LYS A 37 6.141 -7.480 1.979 1.00 0.00 C ATOM 506 O LYS A 37 6.424 -7.367 3.172 1.00 0.00 O ATOM 507 CB LYS A 37 8.456 -6.669 1.471 1.00 0.00 C ATOM 508 CG LYS A 37 9.693 -6.797 0.597 1.00 0.00 C ATOM 509 CD LYS A 37 10.943 -6.314 1.321 1.00 0.00 C ATOM 510 CE LYS A 37 11.237 -7.150 2.558 1.00 0.00 C ATOM 511 NZ LYS A 37 11.395 -8.596 2.231 1.00 0.00 N ATOM 0 H LYS A 37 6.463 -5.742 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 37 7.527 -8.407 0.636 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.216 -5.613 1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.682 -7.060 2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.823 -7.838 0.300 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.555 -6.219 -0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.795 -6.356 0.643 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.816 -5.270 1.609 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.147 -6.785 3.034 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.428 -7.028 3.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.806 -9.093 3.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.465 -9.005 2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.024 -8.699 1.409 1.00 0.00 H new ATOM 525 N GLN A 38 4.906 -7.666 1.515 1.00 0.00 N ATOM 526 CA GLN A 38 3.735 -7.757 2.383 1.00 0.00 C ATOM 527 C GLN A 38 3.492 -6.422 3.073 1.00 0.00 C ATOM 528 O GLN A 38 3.798 -5.378 2.455 1.00 0.00 O ATOM 529 CB GLN A 38 3.893 -8.875 3.419 1.00 0.00 C ATOM 530 CG GLN A 38 3.842 -10.271 2.822 1.00 0.00 C ATOM 531 CD GLN A 38 4.016 -11.356 3.865 1.00 0.00 C ATOM 532 OE1 GLN A 38 5.126 -11.818 4.123 1.00 0.00 O ATOM 533 NE2 GLN A 38 2.917 -11.769 4.478 1.00 0.00 N ATOM 534 OXT GLN A 38 3.018 -6.418 4.226 1.00 0.00 O ATOM 0 H GLN A 38 4.690 -7.758 0.522 1.00 0.00 H new ATOM 0 HA GLN A 38 2.872 -8.000 1.763 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.843 -8.746 3.938 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.105 -8.780 4.166 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.888 -10.410 2.313 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.623 -10.369 2.068 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.014 -11.361 4.236 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.974 -12.495 5.192 1.00 0.00 H new TER 543 GLN A 38