USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 211 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.846 (180deg=-0.846) USER MOD Set 1.2: A 29 ASN : amide:sc= 0 X(o=-0.85,f=-0.85) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 158:sc= 1.22 USER MOD Single : A 20 SER OG : rot 2:sc= 1.23 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.876 4.839 -0.769 1.00 0.00 N ATOM 2 CA GLY A 1 -7.105 6.027 -0.528 1.00 0.00 C ATOM 3 C GLY A 1 -6.757 6.164 0.940 1.00 0.00 C ATOM 4 O GLY A 1 -6.389 7.247 1.406 1.00 0.00 O ATOM 0 H3 GLY A 1 -8.100 4.770 -1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.190 5.997 -1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.668 6.902 -0.855 1.00 0.00 H new ATOM 8 N LEU A 2 -6.863 5.059 1.672 1.00 0.00 N ATOM 9 CA LEU A 2 -6.613 5.015 3.100 1.00 0.00 C ATOM 10 C LEU A 2 -5.700 3.837 3.375 1.00 0.00 C ATOM 11 O LEU A 2 -5.826 2.803 2.715 1.00 0.00 O ATOM 12 CB LEU A 2 -7.927 4.820 3.915 1.00 0.00 C ATOM 13 CG LEU A 2 -8.968 5.958 3.961 1.00 0.00 C ATOM 14 CD1 LEU A 2 -8.353 7.257 4.446 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.697 6.133 2.629 1.00 0.00 C ATOM 0 H LEU A 2 -7.130 4.157 1.278 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.165 5.961 3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.427 3.935 3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.643 4.595 4.943 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.724 5.666 4.690 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.116 8.036 4.465 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.952 7.117 5.450 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.549 7.553 3.772 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.419 6.946 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.975 6.368 1.847 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.218 5.210 2.375 1.00 0.00 H new ATOM 27 N PRO A 3 -4.785 3.943 4.340 1.00 0.00 N ATOM 28 CA PRO A 3 -3.848 2.855 4.681 1.00 0.00 C ATOM 29 C PRO A 3 -4.540 1.715 5.465 1.00 0.00 C ATOM 30 O PRO A 3 -4.007 1.213 6.457 1.00 0.00 O ATOM 31 CB PRO A 3 -2.814 3.566 5.562 1.00 0.00 C ATOM 32 CG PRO A 3 -3.568 4.670 6.207 1.00 0.00 C ATOM 33 CD PRO A 3 -4.566 5.137 5.188 1.00 0.00 C ATOM 0 HA PRO A 3 -3.425 2.374 3.799 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.392 2.888 6.304 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.983 3.947 4.969 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.067 4.325 7.113 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.900 5.480 6.500 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.492 5.470 5.657 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.183 5.976 4.607 1.00 0.00 H new ATOM 41 N ILE A 4 -5.683 1.263 4.946 1.00 0.00 N ATOM 42 CA ILE A 4 -6.516 0.214 5.555 1.00 0.00 C ATOM 43 C ILE A 4 -5.709 -1.065 5.700 1.00 0.00 C ATOM 44 O ILE A 4 -5.749 -1.729 6.737 1.00 0.00 O ATOM 45 CB ILE A 4 -7.752 -0.116 4.651 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.582 1.139 4.321 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.636 -1.189 5.289 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.202 1.818 5.521 1.00 0.00 C ATOM 0 H ILE A 4 -6.067 1.621 4.072 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.850 0.582 6.525 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.358 -0.506 3.713 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.943 1.855 3.805 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.375 0.861 3.627 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.485 -1.396 4.637 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.056 -2.101 5.430 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.997 -0.836 6.255 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.767 2.691 5.194 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.871 1.122 6.028 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.416 2.131 6.208 1.00 0.00 H new ATOM 60 N CYS A 5 -4.952 -1.363 4.665 1.00 0.00 N ATOM 61 CA CYS A 5 -4.159 -2.571 4.583 1.00 0.00 C ATOM 62 C CYS A 5 -3.086 -2.615 5.680 1.00 0.00 C ATOM 63 O CYS A 5 -2.744 -3.681 6.182 1.00 0.00 O ATOM 64 CB CYS A 5 -3.521 -2.653 3.193 1.00 0.00 C ATOM 65 SG CYS A 5 -4.734 -2.453 1.841 1.00 0.00 S ATOM 0 H CYS A 5 -4.869 -0.763 3.844 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.809 -3.432 4.739 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.755 -1.882 3.104 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.019 -3.615 3.085 1.00 0.00 H new ATOM 70 N GLY A 6 -2.555 -1.454 6.053 1.00 0.00 N ATOM 71 CA GLY A 6 -1.522 -1.388 7.088 1.00 0.00 C ATOM 72 C GLY A 6 -0.137 -1.718 6.555 1.00 0.00 C ATOM 73 O GLY A 6 0.880 -1.352 7.157 1.00 0.00 O ATOM 0 H GLY A 6 -2.819 -0.551 5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.511 -0.388 7.522 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.773 -2.081 7.891 1.00 0.00 H new ATOM 77 N GLU A 7 -0.107 -2.416 5.443 1.00 0.00 N ATOM 78 CA GLU A 7 1.111 -2.792 4.777 1.00 0.00 C ATOM 79 C GLU A 7 1.745 -1.583 4.130 1.00 0.00 C ATOM 80 O GLU A 7 1.093 -0.543 3.931 1.00 0.00 O ATOM 81 CB GLU A 7 0.824 -3.822 3.710 1.00 0.00 C ATOM 82 CG GLU A 7 0.175 -5.078 4.216 1.00 0.00 C ATOM 83 CD GLU A 7 -0.064 -6.043 3.107 1.00 0.00 C ATOM 84 OE1 GLU A 7 -1.153 -6.040 2.534 1.00 0.00 O ATOM 85 OE2 GLU A 7 0.858 -6.813 2.767 1.00 0.00 O ATOM 0 H GLU A 7 -0.949 -2.743 4.969 1.00 0.00 H new ATOM 0 HA GLU A 7 1.792 -3.211 5.518 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.179 -3.374 2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.759 -4.085 3.216 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.809 -5.539 4.973 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.771 -4.833 4.699 1.00 0.00 H new ATOM 92 N THR A 8 2.969 -1.713 3.771 1.00 0.00 N ATOM 93 CA THR A 8 3.686 -0.642 3.180 1.00 0.00 C ATOM 94 C THR A 8 4.373 -1.085 1.904 1.00 0.00 C ATOM 95 O THR A 8 4.467 -2.271 1.618 1.00 0.00 O ATOM 96 CB THR A 8 4.708 -0.052 4.178 1.00 0.00 C ATOM 97 OG1 THR A 8 5.353 -1.119 4.890 1.00 0.00 O ATOM 98 CG2 THR A 8 4.041 0.899 5.163 1.00 0.00 C ATOM 0 H THR A 8 3.507 -2.573 3.879 1.00 0.00 H new ATOM 0 HA THR A 8 2.971 0.139 2.921 1.00 0.00 H new ATOM 0 HB THR A 8 5.447 0.517 3.613 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.002 -0.745 5.522 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.789 1.295 5.850 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.577 1.721 4.618 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.278 0.362 5.727 1.00 0.00 H new ATOM 106 N CYS A 9 4.830 -0.145 1.148 1.00 0.00 N ATOM 107 CA CYS A 9 5.563 -0.414 -0.046 1.00 0.00 C ATOM 108 C CYS A 9 6.971 0.035 0.193 1.00 0.00 C ATOM 109 O CYS A 9 7.373 1.113 -0.246 1.00 0.00 O ATOM 110 CB CYS A 9 5.006 0.335 -1.252 1.00 0.00 C ATOM 111 SG CYS A 9 3.289 -0.026 -1.697 1.00 0.00 S ATOM 0 H CYS A 9 4.704 0.848 1.344 1.00 0.00 H new ATOM 0 HA CYS A 9 5.496 -1.479 -0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.092 1.405 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.636 0.114 -2.113 1.00 0.00 H new ATOM 116 N LEU A 10 7.695 -0.737 0.943 1.00 0.00 N ATOM 117 CA LEU A 10 9.045 -0.382 1.291 1.00 0.00 C ATOM 118 C LEU A 10 9.947 -0.814 0.158 1.00 0.00 C ATOM 119 O LEU A 10 10.838 -0.084 -0.257 1.00 0.00 O ATOM 120 CB LEU A 10 9.421 -1.037 2.642 1.00 0.00 C ATOM 121 CG LEU A 10 10.726 -0.589 3.358 1.00 0.00 C ATOM 122 CD1 LEU A 10 11.989 -1.078 2.656 1.00 0.00 C ATOM 123 CD2 LEU A 10 10.752 0.922 3.509 1.00 0.00 C ATOM 0 H LEU A 10 7.375 -1.624 1.331 1.00 0.00 H new ATOM 0 HA LEU A 10 9.156 0.694 1.425 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.593 -0.869 3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.487 -2.113 2.479 1.00 0.00 H new ATOM 0 HG LEU A 10 10.719 -1.053 4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.866 -0.733 3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.988 -2.167 2.622 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.017 -0.683 1.640 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.671 1.222 4.012 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.709 1.387 2.524 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.894 1.243 4.100 1.00 0.00 H new ATOM 135 N LEU A 11 9.671 -1.990 -0.370 1.00 0.00 N ATOM 136 CA LEU A 11 10.396 -2.517 -1.496 1.00 0.00 C ATOM 137 C LEU A 11 9.896 -1.862 -2.774 1.00 0.00 C ATOM 138 O LEU A 11 10.489 -1.996 -3.840 1.00 0.00 O ATOM 139 CB LEU A 11 10.219 -4.036 -1.570 1.00 0.00 C ATOM 140 CG LEU A 11 10.855 -4.890 -0.454 1.00 0.00 C ATOM 141 CD1 LEU A 11 12.354 -4.687 -0.381 1.00 0.00 C ATOM 142 CD2 LEU A 11 10.209 -4.684 0.915 1.00 0.00 C ATOM 0 H LEU A 11 8.934 -2.605 -0.025 1.00 0.00 H new ATOM 0 HA LEU A 11 11.457 -2.299 -1.377 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.150 -4.248 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.625 -4.374 -2.523 1.00 0.00 H new ATOM 0 HG LEU A 11 10.660 -5.926 -0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.766 -5.305 0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.806 -4.971 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.570 -3.638 -0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.706 -5.316 1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.306 -3.639 1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.153 -4.950 0.863 1.00 0.00 H new ATOM 154 N GLY A 12 8.784 -1.170 -2.649 1.00 0.00 N ATOM 155 CA GLY A 12 8.218 -0.446 -3.756 1.00 0.00 C ATOM 156 C GLY A 12 6.950 -1.077 -4.256 1.00 0.00 C ATOM 157 O GLY A 12 6.131 -0.424 -4.886 1.00 0.00 O ATOM 0 H GLY A 12 8.253 -1.096 -1.781 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.016 0.581 -3.451 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.944 -0.400 -4.568 1.00 0.00 H new ATOM 161 N LYS A 13 6.775 -2.320 -3.951 1.00 0.00 N ATOM 162 CA LYS A 13 5.632 -3.067 -4.411 1.00 0.00 C ATOM 163 C LYS A 13 4.734 -3.411 -3.231 1.00 0.00 C ATOM 164 O LYS A 13 5.227 -3.629 -2.120 1.00 0.00 O ATOM 165 CB LYS A 13 6.121 -4.360 -5.106 1.00 0.00 C ATOM 166 CG LYS A 13 5.022 -5.256 -5.671 1.00 0.00 C ATOM 167 CD LYS A 13 4.260 -4.575 -6.786 1.00 0.00 C ATOM 168 CE LYS A 13 3.079 -5.414 -7.231 1.00 0.00 C ATOM 169 NZ LYS A 13 2.289 -4.751 -8.293 1.00 0.00 N ATOM 0 H LYS A 13 7.420 -2.857 -3.372 1.00 0.00 H new ATOM 0 HA LYS A 13 5.060 -2.469 -5.121 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.794 -4.084 -5.918 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.705 -4.938 -4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.463 -6.181 -6.044 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.331 -5.531 -4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.910 -3.599 -6.449 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.925 -4.400 -7.632 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.437 -6.377 -7.595 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.436 -5.616 -6.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.492 -5.361 -8.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.925 -3.843 -7.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.894 -4.582 -9.122 1.00 0.00 H new ATOM 183 N CYS A 14 3.439 -3.405 -3.457 1.00 0.00 N ATOM 184 CA CYS A 14 2.492 -3.852 -2.466 1.00 0.00 C ATOM 185 C CYS A 14 1.988 -5.192 -2.946 1.00 0.00 C ATOM 186 O CYS A 14 1.569 -5.321 -4.102 1.00 0.00 O ATOM 187 CB CYS A 14 1.335 -2.866 -2.309 1.00 0.00 C ATOM 188 SG CYS A 14 0.213 -3.239 -0.922 1.00 0.00 S ATOM 0 H CYS A 14 3.016 -3.091 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 14 2.963 -3.926 -1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.743 -1.865 -2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.758 -2.851 -3.234 1.00 0.00 H new ATOM 193 N TYR A 15 2.016 -6.175 -2.093 1.00 0.00 N ATOM 194 CA TYR A 15 1.774 -7.542 -2.506 1.00 0.00 C ATOM 195 C TYR A 15 0.318 -7.978 -2.354 1.00 0.00 C ATOM 196 O TYR A 15 -0.024 -9.134 -2.626 1.00 0.00 O ATOM 197 CB TYR A 15 2.739 -8.475 -1.766 1.00 0.00 C ATOM 198 CG TYR A 15 4.186 -8.050 -1.950 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.856 -8.285 -3.142 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.868 -7.376 -0.942 1.00 0.00 C ATOM 201 CE1 TYR A 15 6.157 -7.859 -3.324 1.00 0.00 C ATOM 202 CE2 TYR A 15 6.169 -6.955 -1.115 1.00 0.00 C ATOM 203 CZ TYR A 15 6.806 -7.193 -2.306 1.00 0.00 C ATOM 204 OH TYR A 15 8.097 -6.762 -2.482 1.00 0.00 O ATOM 0 H TYR A 15 2.205 -6.061 -1.097 1.00 0.00 H new ATOM 0 HA TYR A 15 1.967 -7.603 -3.577 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.495 -8.483 -0.704 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.610 -9.494 -2.130 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.352 -8.809 -3.940 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.368 -7.179 -0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.664 -8.047 -4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.684 -6.441 -0.317 1.00 0.00 H new ATOM 0 HH TYR A 15 8.405 -6.310 -1.669 1.00 0.00 H new ATOM 214 N THR A 16 -0.533 -7.071 -1.958 1.00 0.00 N ATOM 215 CA THR A 16 -1.936 -7.379 -1.830 1.00 0.00 C ATOM 216 C THR A 16 -2.750 -6.711 -2.958 1.00 0.00 C ATOM 217 O THR A 16 -2.710 -5.480 -3.122 1.00 0.00 O ATOM 218 CB THR A 16 -2.463 -6.955 -0.439 1.00 0.00 C ATOM 219 OG1 THR A 16 -1.714 -7.662 0.568 1.00 0.00 O ATOM 220 CG2 THR A 16 -3.950 -7.274 -0.279 1.00 0.00 C ATOM 0 H THR A 16 -0.282 -6.112 -1.718 1.00 0.00 H new ATOM 0 HA THR A 16 -2.059 -8.458 -1.923 1.00 0.00 H new ATOM 0 HB THR A 16 -2.339 -5.877 -0.333 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.774 -7.180 1.419 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.285 -6.962 0.710 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.520 -6.741 -1.040 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.106 -8.347 -0.393 1.00 0.00 H new ATOM 228 N PRO A 17 -3.448 -7.519 -3.787 1.00 0.00 N ATOM 229 CA PRO A 17 -4.295 -7.005 -4.861 1.00 0.00 C ATOM 230 C PRO A 17 -5.588 -6.388 -4.307 1.00 0.00 C ATOM 231 O PRO A 17 -6.259 -6.971 -3.434 1.00 0.00 O ATOM 232 CB PRO A 17 -4.604 -8.246 -5.706 1.00 0.00 C ATOM 233 CG PRO A 17 -4.480 -9.395 -4.765 1.00 0.00 C ATOM 234 CD PRO A 17 -3.446 -9.002 -3.744 1.00 0.00 C ATOM 0 HA PRO A 17 -3.811 -6.211 -5.430 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.605 -8.193 -6.134 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.906 -8.340 -6.538 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.436 -9.609 -4.287 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.179 -10.299 -5.294 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.703 -9.373 -2.752 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.465 -9.408 -3.992 1.00 0.00 H new ATOM 242 N GLY A 18 -5.918 -5.220 -4.783 1.00 0.00 N ATOM 243 CA GLY A 18 -7.085 -4.524 -4.307 1.00 0.00 C ATOM 244 C GLY A 18 -6.685 -3.384 -3.412 1.00 0.00 C ATOM 245 O GLY A 18 -7.500 -2.562 -3.016 1.00 0.00 O ATOM 0 H GLY A 18 -5.393 -4.726 -5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.661 -4.147 -5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.731 -5.213 -3.763 1.00 0.00 H new ATOM 249 N CYS A 19 -5.426 -3.346 -3.102 1.00 0.00 N ATOM 250 CA CYS A 19 -4.851 -2.328 -2.291 1.00 0.00 C ATOM 251 C CYS A 19 -3.833 -1.613 -3.168 1.00 0.00 C ATOM 252 O CYS A 19 -2.920 -2.253 -3.706 1.00 0.00 O ATOM 253 CB CYS A 19 -4.177 -2.988 -1.078 1.00 0.00 C ATOM 254 SG CYS A 19 -3.647 -1.848 0.235 1.00 0.00 S ATOM 0 H CYS A 19 -4.754 -4.045 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.589 -1.619 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.869 -3.713 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.307 -3.545 -1.426 1.00 0.00 H new ATOM 259 N SER A 20 -4.014 -0.336 -3.378 1.00 0.00 N ATOM 260 CA SER A 20 -3.141 0.396 -4.256 1.00 0.00 C ATOM 261 C SER A 20 -1.873 0.825 -3.540 1.00 0.00 C ATOM 262 O SER A 20 -1.903 1.305 -2.401 1.00 0.00 O ATOM 263 CB SER A 20 -3.867 1.590 -4.911 1.00 0.00 C ATOM 264 OG SER A 20 -4.416 2.487 -3.950 1.00 0.00 O ATOM 0 H SER A 20 -4.758 0.218 -2.953 1.00 0.00 H new ATOM 0 HA SER A 20 -2.844 -0.275 -5.062 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.168 2.130 -5.550 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.665 1.218 -5.554 1.00 0.00 H new ATOM 0 HG SER A 20 -4.186 2.181 -3.048 1.00 0.00 H new ATOM 270 N CYS A 21 -0.776 0.621 -4.179 1.00 0.00 N ATOM 271 CA CYS A 21 0.481 0.978 -3.627 1.00 0.00 C ATOM 272 C CYS A 21 0.769 2.435 -3.898 1.00 0.00 C ATOM 273 O CYS A 21 1.020 2.825 -5.036 1.00 0.00 O ATOM 274 CB CYS A 21 1.576 0.104 -4.224 1.00 0.00 C ATOM 275 SG CYS A 21 3.259 0.486 -3.656 1.00 0.00 S ATOM 0 H CYS A 21 -0.726 0.199 -5.106 1.00 0.00 H new ATOM 0 HA CYS A 21 0.454 0.821 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.357 -0.938 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.545 0.199 -5.309 1.00 0.00 H new ATOM 280 N ARG A 22 0.675 3.237 -2.879 1.00 0.00 N ATOM 281 CA ARG A 22 1.033 4.621 -2.969 1.00 0.00 C ATOM 282 C ARG A 22 2.226 4.768 -2.078 1.00 0.00 C ATOM 283 O ARG A 22 2.086 4.914 -0.858 1.00 0.00 O ATOM 284 CB ARG A 22 -0.103 5.525 -2.496 1.00 0.00 C ATOM 285 CG ARG A 22 0.159 7.014 -2.678 1.00 0.00 C ATOM 286 CD ARG A 22 -0.916 7.848 -1.995 1.00 0.00 C ATOM 287 NE ARG A 22 -2.272 7.518 -2.457 1.00 0.00 N ATOM 288 CZ ARG A 22 -3.371 8.235 -2.193 1.00 0.00 C ATOM 289 NH1 ARG A 22 -3.292 9.351 -1.467 1.00 0.00 N ATOM 290 NH2 ARG A 22 -4.546 7.826 -2.659 1.00 0.00 N ATOM 0 H ARG A 22 0.346 2.948 -1.958 1.00 0.00 H new ATOM 0 HA ARG A 22 1.242 4.914 -3.998 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.011 5.260 -3.037 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.292 5.328 -1.441 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.136 7.267 -2.267 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.189 7.254 -3.741 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.857 7.696 -0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.721 8.905 -2.179 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.384 6.677 -3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.390 9.664 -1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.134 9.892 -1.270 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.606 6.972 -3.213 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.389 8.366 -2.463 1.00 0.00 H new ATOM 304 N ARG A 23 3.391 4.639 -2.673 1.00 0.00 N ATOM 305 CA ARG A 23 4.643 4.585 -1.949 1.00 0.00 C ATOM 306 C ARG A 23 4.777 5.732 -0.947 1.00 0.00 C ATOM 307 O ARG A 23 4.486 6.891 -1.261 1.00 0.00 O ATOM 308 CB ARG A 23 5.837 4.536 -2.904 1.00 0.00 C ATOM 309 CG ARG A 23 5.809 3.345 -3.855 1.00 0.00 C ATOM 310 CD ARG A 23 6.975 3.353 -4.831 1.00 0.00 C ATOM 311 NE ARG A 23 6.953 2.165 -5.702 1.00 0.00 N ATOM 312 CZ ARG A 23 7.905 1.810 -6.589 1.00 0.00 C ATOM 313 NH1 ARG A 23 8.972 2.565 -6.779 1.00 0.00 N ATOM 314 NH2 ARG A 23 7.765 0.690 -7.284 1.00 0.00 N ATOM 0 H ARG A 23 3.498 4.568 -3.685 1.00 0.00 H new ATOM 0 HA ARG A 23 4.639 3.659 -1.374 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.863 5.456 -3.488 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.757 4.503 -2.321 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.830 2.421 -3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.872 3.351 -4.413 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.934 4.255 -5.442 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.914 3.384 -4.279 1.00 0.00 H new ATOM 0 HE ARG A 23 6.141 1.553 -5.627 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.085 3.430 -6.251 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.683 2.283 -7.454 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.942 0.104 -7.146 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.480 0.414 -7.957 1.00 0.00 H new ATOM 328 N PRO A 24 5.227 5.424 0.265 1.00 0.00 N ATOM 329 CA PRO A 24 5.667 4.095 0.650 1.00 0.00 C ATOM 330 C PRO A 24 4.599 3.251 1.409 1.00 0.00 C ATOM 331 O PRO A 24 4.962 2.356 2.154 1.00 0.00 O ATOM 332 CB PRO A 24 6.829 4.420 1.610 1.00 0.00 C ATOM 333 CG PRO A 24 6.657 5.871 2.002 1.00 0.00 C ATOM 334 CD PRO A 24 5.380 6.350 1.370 1.00 0.00 C ATOM 0 HA PRO A 24 5.910 3.490 -0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.802 3.774 2.487 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.792 4.259 1.125 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.613 5.975 3.086 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.504 6.466 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.539 6.303 2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.455 7.383 1.030 1.00 0.00 H new ATOM 342 N VAL A 25 3.303 3.484 1.203 1.00 0.00 N ATOM 343 CA VAL A 25 2.282 2.743 1.987 1.00 0.00 C ATOM 344 C VAL A 25 1.215 2.085 1.071 1.00 0.00 C ATOM 345 O VAL A 25 0.967 2.541 -0.041 1.00 0.00 O ATOM 346 CB VAL A 25 1.569 3.672 3.046 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.633 2.898 3.972 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.571 4.452 3.866 1.00 0.00 C ATOM 0 H VAL A 25 2.932 4.153 0.528 1.00 0.00 H new ATOM 0 HA VAL A 25 2.818 1.956 2.518 1.00 0.00 H new ATOM 0 HB VAL A 25 0.964 4.371 2.469 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.170 3.586 4.679 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.142 2.410 3.381 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.202 2.145 4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.043 5.080 4.584 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.222 3.760 4.399 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.171 5.080 3.207 1.00 0.00 H new ATOM 358 N CYS A 26 0.621 1.007 1.533 1.00 0.00 N ATOM 359 CA CYS A 26 -0.461 0.374 0.817 1.00 0.00 C ATOM 360 C CYS A 26 -1.787 1.036 1.203 1.00 0.00 C ATOM 361 O CYS A 26 -2.240 0.944 2.367 1.00 0.00 O ATOM 362 CB CYS A 26 -0.517 -1.123 1.122 1.00 0.00 C ATOM 363 SG CYS A 26 0.936 -2.080 0.583 1.00 0.00 S ATOM 0 H CYS A 26 0.873 0.548 2.409 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.288 0.496 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.640 -1.254 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.404 -1.541 0.647 1.00 0.00 H new ATOM 368 N TYR A 27 -2.387 1.708 0.253 1.00 0.00 N ATOM 369 CA TYR A 27 -3.634 2.387 0.456 1.00 0.00 C ATOM 370 C TYR A 27 -4.742 1.672 -0.259 1.00 0.00 C ATOM 371 O TYR A 27 -4.735 1.548 -1.477 1.00 0.00 O ATOM 372 CB TYR A 27 -3.599 3.838 -0.051 1.00 0.00 C ATOM 373 CG TYR A 27 -2.736 4.795 0.739 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.363 4.805 0.611 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.315 5.718 1.586 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.591 5.705 1.313 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.559 6.611 2.292 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.196 6.604 2.156 1.00 0.00 C ATOM 379 OH TYR A 27 -0.433 7.506 2.856 1.00 0.00 O ATOM 0 H TYR A 27 -2.016 1.798 -0.693 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.808 2.394 1.532 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.250 3.833 -1.084 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.619 4.223 -0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.885 4.097 -0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.390 5.735 1.693 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.483 5.703 1.201 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.034 7.319 2.954 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.016 8.071 3.405 1.00 0.00 H new ATOM 389 N LYS A 28 -5.675 1.206 0.479 1.00 0.00 N ATOM 390 CA LYS A 28 -6.850 0.644 -0.084 1.00 0.00 C ATOM 391 C LYS A 28 -7.784 1.789 -0.297 1.00 0.00 C ATOM 392 O LYS A 28 -8.106 2.511 0.669 1.00 0.00 O ATOM 393 CB LYS A 28 -7.454 -0.382 0.851 1.00 0.00 C ATOM 394 CG LYS A 28 -8.772 -0.972 0.385 1.00 0.00 C ATOM 395 CD LYS A 28 -9.282 -1.957 1.415 1.00 0.00 C ATOM 396 CE LYS A 28 -10.546 -2.641 0.962 1.00 0.00 C ATOM 397 NZ LYS A 28 -11.005 -3.633 1.947 1.00 0.00 N ATOM 0 H LYS A 28 -5.649 1.201 1.499 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.639 0.124 -1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.738 -1.192 0.989 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.604 0.080 1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.503 -0.178 0.233 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.639 -1.471 -0.575 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.515 -2.706 1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.468 -1.436 2.354 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.326 -1.897 0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.372 -3.131 0.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.877 -4.085 1.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.269 -4.356 2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.194 -3.160 2.854 1.00 0.00 H new ATOM 411 N ASN A 29 -8.130 2.015 -1.549 1.00 0.00 N ATOM 412 CA ASN A 29 -8.973 3.118 -2.002 1.00 0.00 C ATOM 413 C ASN A 29 -8.160 4.406 -1.962 1.00 0.00 C ATOM 414 O ASN A 29 -7.741 4.931 -2.998 1.00 0.00 O ATOM 415 CB ASN A 29 -10.258 3.250 -1.154 1.00 0.00 C ATOM 416 CG ASN A 29 -11.226 4.259 -1.703 1.00 0.00 C ATOM 417 OD1 ASN A 29 -11.150 5.452 -1.406 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.155 3.784 -2.470 1.00 0.00 N ATOM 0 H ASN A 29 -7.822 1.414 -2.314 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.295 2.916 -3.023 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.749 2.279 -1.096 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.987 3.532 -0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.865 4.406 -2.856 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.177 2.788 -2.688 1.00 0.00 H new