USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 272 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 Set 1.1: A 29 TYR OH : rot 30:sc= 0.987 USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -1.12! C(o=-2!,f=-0.13!) USER MOD Single : A 1 ALA N :NH3+ 145:sc= 0.6 (180deg=0.106) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.122 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.36! USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.236 K(o=-0.24,f=-0.96) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0407 USER MOD Single : A 19 HIS :FLIP no HE2:sc= -1.07 F(o=-2.3!,f=-1.1) USER MOD Single : A 25 ASN : amide:sc= -8.22! C(o=-8.2!,f=-12!) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.158) USER MOD Single : A 40 ASN : amide:sc= -0.187 K(o=-0.19,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.082 0.373 -3.151 1.00 1.00 N ATOM 2 CA ALA A 1 1.052 -0.214 -3.905 1.00 1.00 C ATOM 3 C ALA A 1 1.826 0.886 -4.624 1.00 1.00 C ATOM 4 O ALA A 1 1.412 1.370 -5.659 1.00 1.00 O ATOM 5 CB ALA A 1 0.524 -1.207 -4.949 1.00 1.00 C ATOM 0 H1 ALA A 1 -0.889 -0.283 -3.171 1.00 1.00 H new ATOM 0 H2 ALA A 1 0.205 0.539 -2.165 1.00 1.00 H new ATOM 0 H3 ALA A 1 -0.359 1.275 -3.588 1.00 1.00 H new ATOM 0 HA ALA A 1 1.709 -0.727 -3.202 1.00 1.00 H new ATOM 0 HB1 ALA A 1 1.361 -1.635 -5.500 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -0.026 -2.004 -4.448 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -0.139 -0.689 -5.642 1.00 1.00 H new ATOM 13 N THR A 2 2.942 1.259 -4.060 1.00 1.00 N ATOM 14 CA THR A 2 3.761 2.324 -4.689 1.00 1.00 C ATOM 15 C THR A 2 2.895 3.525 -5.053 1.00 1.00 C ATOM 16 O THR A 2 2.300 3.569 -6.112 1.00 1.00 O ATOM 17 CB THR A 2 4.402 1.760 -5.960 1.00 1.00 C ATOM 18 OG1 THR A 2 5.175 0.654 -5.532 1.00 1.00 O ATOM 19 CG2 THR A 2 5.428 2.743 -6.541 1.00 1.00 C ATOM 0 H THR A 2 3.318 0.872 -3.194 1.00 1.00 H new ATOM 0 HA THR A 2 4.527 2.650 -3.985 1.00 1.00 H new ATOM 0 HB THR A 2 3.627 1.539 -6.694 1.00 1.00 H new ATOM 0 HG1 THR A 2 5.615 0.243 -6.306 1.00 1.00 H new ATOM 0 HG21 THR A 2 5.869 2.318 -7.443 1.00 1.00 H new ATOM 0 HG22 THR A 2 4.933 3.683 -6.787 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.212 2.927 -5.806 1.00 1.00 H new ATOM 27 N CYS A 3 2.840 4.479 -4.161 1.00 1.00 N ATOM 28 CA CYS A 3 2.022 5.691 -4.424 1.00 1.00 C ATOM 29 C CYS A 3 2.676 6.564 -5.493 1.00 1.00 C ATOM 30 O CYS A 3 3.151 7.643 -5.207 1.00 1.00 O ATOM 31 CB CYS A 3 1.928 6.494 -3.122 1.00 1.00 C ATOM 32 SG CYS A 3 1.160 5.682 -1.699 1.00 1.00 S ATOM 0 H CYS A 3 3.326 4.468 -3.265 1.00 1.00 H new ATOM 0 HA CYS A 3 1.035 5.390 -4.775 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.937 6.792 -2.836 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.372 7.408 -3.329 1.00 1.00 H new ATOM 37 N ASP A 4 2.685 6.077 -6.706 1.00 1.00 N ATOM 38 CA ASP A 4 3.297 6.852 -7.801 1.00 1.00 C ATOM 39 C ASP A 4 2.289 7.798 -8.450 1.00 1.00 C ATOM 40 O ASP A 4 1.235 8.064 -7.904 1.00 1.00 O ATOM 41 CB ASP A 4 3.794 5.868 -8.864 1.00 1.00 C ATOM 42 CG ASP A 4 2.608 5.056 -9.390 1.00 1.00 C ATOM 43 OD1 ASP A 4 2.184 4.177 -8.656 1.00 1.00 O ATOM 44 OD2 ASP A 4 2.191 5.359 -10.498 1.00 1.00 O ATOM 0 H ASP A 4 2.293 5.175 -6.976 1.00 1.00 H new ATOM 0 HA ASP A 4 4.113 7.448 -7.392 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.272 6.408 -9.681 1.00 1.00 H new ATOM 0 HB3 ASP A 4 4.546 5.203 -8.438 1.00 1.00 H new ATOM 50 N LEU A 5 2.638 8.282 -9.614 1.00 1.00 N ATOM 51 CA LEU A 5 1.726 9.208 -10.333 1.00 1.00 C ATOM 52 C LEU A 5 1.342 10.398 -9.441 1.00 1.00 C ATOM 53 O LEU A 5 0.181 10.664 -9.198 1.00 1.00 O ATOM 54 CB LEU A 5 0.469 8.407 -10.747 1.00 1.00 C ATOM 55 CG LEU A 5 0.156 8.684 -12.228 1.00 1.00 C ATOM 56 CD1 LEU A 5 -1.032 7.825 -12.671 1.00 1.00 C ATOM 57 CD2 LEU A 5 -0.205 10.160 -12.411 1.00 1.00 C ATOM 0 H LEU A 5 3.514 8.074 -10.093 1.00 1.00 H new ATOM 0 HA LEU A 5 2.222 9.613 -11.215 1.00 1.00 H new ATOM 0 HB2 LEU A 5 0.635 7.341 -10.591 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -0.379 8.692 -10.124 1.00 1.00 H new ATOM 0 HG LEU A 5 1.033 8.442 -12.829 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -1.253 8.022 -13.720 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -0.786 6.771 -12.544 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -1.904 8.070 -12.065 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -0.426 10.353 -13.461 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -1.080 10.398 -11.806 1.00 1.00 H new ATOM 0 HD23 LEU A 5 0.634 10.781 -12.097 1.00 1.00 H new ATOM 69 N LEU A 6 2.341 11.099 -8.972 1.00 1.00 N ATOM 70 CA LEU A 6 2.068 12.273 -8.100 1.00 1.00 C ATOM 71 C LEU A 6 1.103 11.907 -6.979 1.00 1.00 C ATOM 72 O LEU A 6 -0.094 12.039 -7.125 1.00 1.00 O ATOM 73 CB LEU A 6 1.426 13.374 -8.950 1.00 1.00 C ATOM 74 CG LEU A 6 2.524 14.123 -9.716 1.00 1.00 C ATOM 75 CD1 LEU A 6 1.948 14.664 -11.027 1.00 1.00 C ATOM 76 CD2 LEU A 6 3.025 15.293 -8.866 1.00 1.00 C ATOM 0 H LEU A 6 3.326 10.909 -9.155 1.00 1.00 H new ATOM 0 HA LEU A 6 3.008 12.609 -7.662 1.00 1.00 H new ATOM 0 HB2 LEU A 6 0.710 12.940 -9.648 1.00 1.00 H new ATOM 0 HB3 LEU A 6 0.873 14.065 -8.314 1.00 1.00 H new ATOM 0 HG LEU A 6 3.349 13.444 -9.930 1.00 1.00 H new ATOM 0 HD11 LEU A 6 2.726 15.197 -11.574 1.00 1.00 H new ATOM 0 HD12 LEU A 6 1.582 13.835 -11.633 1.00 1.00 H new ATOM 0 HD13 LEU A 6 1.126 15.346 -10.809 1.00 1.00 H new ATOM 0 HD21 LEU A 6 3.806 15.828 -9.407 1.00 1.00 H new ATOM 0 HD22 LEU A 6 2.198 15.972 -8.657 1.00 1.00 H new ATOM 0 HD23 LEU A 6 3.429 14.914 -7.927 1.00 1.00 H new ATOM 88 N SER A 7 1.642 11.453 -5.880 1.00 1.00 N ATOM 89 CA SER A 7 0.759 11.081 -4.745 1.00 1.00 C ATOM 90 C SER A 7 -0.280 12.169 -4.509 1.00 1.00 C ATOM 91 O SER A 7 0.050 13.263 -4.097 1.00 1.00 O ATOM 92 CB SER A 7 1.623 10.939 -3.487 1.00 1.00 C ATOM 93 OG SER A 7 2.810 11.650 -3.802 1.00 1.00 O ATOM 0 H SER A 7 2.642 11.326 -5.722 1.00 1.00 H new ATOM 0 HA SER A 7 0.248 10.145 -4.972 1.00 1.00 H new ATOM 0 HB2 SER A 7 1.126 11.359 -2.613 1.00 1.00 H new ATOM 0 HB3 SER A 7 1.832 9.893 -3.263 1.00 1.00 H new ATOM 0 HG SER A 7 3.426 11.611 -3.041 1.00 1.00 H new ATOM 99 N GLY A 8 -1.519 11.849 -4.781 1.00 1.00 N ATOM 100 CA GLY A 8 -2.599 12.858 -4.579 1.00 1.00 C ATOM 101 C GLY A 8 -2.393 13.606 -3.258 1.00 1.00 C ATOM 102 O GLY A 8 -2.131 14.793 -3.248 1.00 1.00 O ATOM 0 H GLY A 8 -1.827 10.942 -5.131 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -2.603 13.566 -5.408 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -3.571 12.364 -4.577 1.00 1.00 H new ATOM 106 N THR A 9 -2.507 12.895 -2.173 1.00 1.00 N ATOM 107 CA THR A 9 -2.323 13.539 -0.860 1.00 1.00 C ATOM 108 C THR A 9 -1.971 12.499 0.201 1.00 1.00 C ATOM 109 O THR A 9 -0.852 12.441 0.673 1.00 1.00 O ATOM 110 CB THR A 9 -3.635 14.234 -0.473 1.00 1.00 C ATOM 111 OG1 THR A 9 -4.154 14.752 -1.682 1.00 1.00 O ATOM 112 CG2 THR A 9 -3.363 15.471 0.392 1.00 1.00 C ATOM 0 H THR A 9 -2.719 11.898 -2.146 1.00 1.00 H new ATOM 0 HA THR A 9 -1.509 14.261 -0.921 1.00 1.00 H new ATOM 0 HB THR A 9 -4.282 13.534 0.055 1.00 1.00 H new ATOM 0 HG1 THR A 9 -5.001 15.212 -1.504 1.00 1.00 H new ATOM 0 HG21 THR A 9 -4.308 15.947 0.654 1.00 1.00 H new ATOM 0 HG22 THR A 9 -2.843 15.171 1.302 1.00 1.00 H new ATOM 0 HG23 THR A 9 -2.744 16.175 -0.164 1.00 1.00 H new ATOM 120 N GLY A 10 -2.936 11.705 0.558 1.00 1.00 N ATOM 121 CA GLY A 10 -2.682 10.659 1.585 1.00 1.00 C ATOM 122 C GLY A 10 -3.822 9.634 1.608 1.00 1.00 C ATOM 123 O GLY A 10 -3.972 8.891 2.561 1.00 1.00 O ATOM 0 H GLY A 10 -3.886 11.733 0.187 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.738 10.156 1.373 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.583 11.122 2.567 1.00 1.00 H new ATOM 127 N ILE A 11 -4.601 9.611 0.554 1.00 1.00 N ATOM 128 CA ILE A 11 -5.724 8.656 0.493 1.00 1.00 C ATOM 129 C ILE A 11 -5.331 7.407 -0.292 1.00 1.00 C ATOM 130 O ILE A 11 -6.172 6.745 -0.866 1.00 1.00 O ATOM 131 CB ILE A 11 -6.901 9.331 -0.224 1.00 1.00 C ATOM 132 CG1 ILE A 11 -7.200 10.693 0.421 1.00 1.00 C ATOM 133 CG2 ILE A 11 -8.145 8.418 -0.116 1.00 1.00 C ATOM 134 CD1 ILE A 11 -7.372 10.531 1.936 1.00 1.00 C ATOM 0 H ILE A 11 -4.499 10.216 -0.261 1.00 1.00 H new ATOM 0 HA ILE A 11 -5.996 8.366 1.508 1.00 1.00 H new ATOM 0 HB ILE A 11 -6.647 9.488 -1.272 1.00 1.00 H new ATOM 0 HG12 ILE A 11 -6.388 11.390 0.212 1.00 1.00 H new ATOM 0 HG13 ILE A 11 -8.105 11.119 -0.012 1.00 1.00 H new ATOM 0 HG21 ILE A 11 -8.987 8.889 -0.623 1.00 1.00 H new ATOM 0 HG22 ILE A 11 -7.932 7.456 -0.583 1.00 1.00 H new ATOM 0 HG23 ILE A 11 -8.393 8.264 0.934 1.00 1.00 H new ATOM 0 HD11 ILE A 11 -7.584 11.502 2.384 1.00 1.00 H new ATOM 0 HD12 ILE A 11 -8.199 9.850 2.138 1.00 1.00 H new ATOM 0 HD13 ILE A 11 -6.456 10.125 2.365 1.00 1.00 H new ATOM 146 N ASN A 12 -4.062 7.114 -0.306 1.00 1.00 N ATOM 147 CA ASN A 12 -3.596 5.915 -1.046 1.00 1.00 C ATOM 148 C ASN A 12 -3.432 4.728 -0.101 1.00 1.00 C ATOM 149 O ASN A 12 -3.021 3.661 -0.506 1.00 1.00 O ATOM 150 CB ASN A 12 -2.227 6.236 -1.664 1.00 1.00 C ATOM 151 CG ASN A 12 -2.258 5.940 -3.167 1.00 1.00 C ATOM 152 OD1 ASN A 12 -1.857 4.882 -3.609 1.00 1.00 O ATOM 153 ND2 ASN A 12 -2.717 6.849 -3.987 1.00 1.00 N ATOM 0 H ASN A 12 -3.332 7.651 0.161 1.00 1.00 H new ATOM 0 HA ASN A 12 -4.329 5.659 -1.811 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -1.977 7.283 -1.495 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -1.451 5.641 -1.182 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -2.737 6.667 -4.991 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.055 7.740 -3.623 1.00 1.00 H new ATOM 160 N HIS A 13 -3.763 4.940 1.143 1.00 1.00 N ATOM 161 CA HIS A 13 -3.636 3.841 2.133 1.00 1.00 C ATOM 162 C HIS A 13 -4.436 2.621 1.695 1.00 1.00 C ATOM 163 O HIS A 13 -3.953 1.508 1.739 1.00 1.00 O ATOM 164 CB HIS A 13 -4.198 4.338 3.472 1.00 1.00 C ATOM 165 CG HIS A 13 -3.268 5.409 4.044 1.00 1.00 C ATOM 166 ND1 HIS A 13 -2.311 5.941 3.420 1.00 1.00 N ATOM 167 CD2 HIS A 13 -3.259 6.004 5.292 1.00 1.00 C ATOM 168 CE1 HIS A 13 -1.712 6.802 4.148 1.00 1.00 C ATOM 169 NE2 HIS A 13 -2.254 6.902 5.357 1.00 1.00 N ATOM 0 H HIS A 13 -4.114 5.823 1.513 1.00 1.00 H new ATOM 0 HA HIS A 13 -2.587 3.558 2.221 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -5.198 4.747 3.330 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -4.289 3.507 4.172 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.950 5.784 6.092 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -0.863 7.382 3.819 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -1.981 7.503 6.134 1.00 1.00 H new ATOM 178 N SER A 14 -5.643 2.860 1.282 1.00 1.00 N ATOM 179 CA SER A 14 -6.499 1.740 0.839 1.00 1.00 C ATOM 180 C SER A 14 -5.764 0.827 -0.136 1.00 1.00 C ATOM 181 O SER A 14 -5.600 -0.342 0.121 1.00 1.00 O ATOM 182 CB SER A 14 -7.729 2.325 0.136 1.00 1.00 C ATOM 183 OG SER A 14 -8.221 3.295 1.050 1.00 1.00 O ATOM 0 H SER A 14 -6.072 3.784 1.233 1.00 1.00 H new ATOM 0 HA SER A 14 -6.782 1.150 1.711 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.465 2.776 -0.820 1.00 1.00 H new ATOM 0 HB3 SER A 14 -8.474 1.556 -0.069 1.00 1.00 H new ATOM 0 HG SER A 14 -9.017 3.725 0.674 1.00 1.00 H new ATOM 189 N ALA A 15 -5.335 1.376 -1.235 1.00 1.00 N ATOM 190 CA ALA A 15 -4.612 0.537 -2.230 1.00 1.00 C ATOM 191 C ALA A 15 -3.554 -0.331 -1.563 1.00 1.00 C ATOM 192 O ALA A 15 -3.424 -1.501 -1.866 1.00 1.00 O ATOM 193 CB ALA A 15 -3.901 1.457 -3.223 1.00 1.00 C ATOM 0 H ALA A 15 -5.451 2.358 -1.487 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.341 -0.106 -2.724 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.367 0.855 -3.958 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.636 2.082 -3.730 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.193 2.091 -2.689 1.00 1.00 H new ATOM 199 N CYS A 16 -2.812 0.254 -0.666 1.00 1.00 N ATOM 200 CA CYS A 16 -1.753 -0.528 0.020 1.00 1.00 C ATOM 201 C CYS A 16 -2.344 -1.610 0.919 1.00 1.00 C ATOM 202 O CYS A 16 -1.987 -2.761 0.806 1.00 1.00 O ATOM 203 CB CYS A 16 -0.915 0.431 0.876 1.00 1.00 C ATOM 204 SG CYS A 16 0.601 1.091 0.136 1.00 1.00 S ATOM 0 H CYS A 16 -2.893 1.230 -0.382 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.140 -1.017 -0.737 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.548 1.273 1.158 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.644 -0.086 1.796 1.00 1.00 H new ATOM 209 N ALA A 17 -3.246 -1.233 1.786 1.00 1.00 N ATOM 210 CA ALA A 17 -3.843 -2.255 2.687 1.00 1.00 C ATOM 211 C ALA A 17 -4.894 -3.080 1.965 1.00 1.00 C ATOM 212 O ALA A 17 -5.347 -4.095 2.465 1.00 1.00 O ATOM 213 CB ALA A 17 -4.497 -1.537 3.877 1.00 1.00 C ATOM 0 H ALA A 17 -3.589 -0.280 1.907 1.00 1.00 H new ATOM 0 HA ALA A 17 -3.054 -2.928 3.024 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.940 -2.273 4.548 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.742 -0.963 4.415 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -5.274 -0.864 3.514 1.00 1.00 H new ATOM 219 N ALA A 18 -5.251 -2.648 0.795 1.00 1.00 N ATOM 220 CA ALA A 18 -6.273 -3.398 0.035 1.00 1.00 C ATOM 221 C ALA A 18 -5.620 -4.518 -0.744 1.00 1.00 C ATOM 222 O ALA A 18 -5.909 -5.679 -0.533 1.00 1.00 O ATOM 223 CB ALA A 18 -6.950 -2.439 -0.949 1.00 1.00 C ATOM 0 H ALA A 18 -4.882 -1.815 0.336 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.004 -3.820 0.725 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.708 -2.977 -1.518 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.420 -1.625 -0.398 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.204 -2.032 -1.632 1.00 1.00 H new ATOM 229 N HIS A 19 -4.747 -4.157 -1.633 1.00 1.00 N ATOM 230 CA HIS A 19 -4.078 -5.199 -2.414 1.00 1.00 C ATOM 231 C HIS A 19 -3.365 -6.153 -1.471 1.00 1.00 C ATOM 232 O HIS A 19 -3.287 -7.329 -1.735 1.00 1.00 O ATOM 233 CB HIS A 19 -3.043 -4.549 -3.340 1.00 1.00 C ATOM 234 CG HIS A 19 -1.652 -4.920 -2.848 1.00 1.00 C ATOM 235 ND1 HIS A 19 -0.902 -4.342 -1.854 1.00 1.00 N flip ATOM 236 CD2 HIS A 19 -0.955 -5.874 -3.283 1.00 1.00 C flip ATOM 237 CE1 HIS A 19 0.265 -5.009 -1.724 1.00 1.00 C flip ATOM 238 NE2 HIS A 19 0.152 -5.951 -2.653 1.00 1.00 N flip ATOM 0 H HIS A 19 -4.476 -3.197 -1.845 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.815 -5.743 -3.004 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.185 -4.890 -4.365 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.166 -3.466 -3.345 1.00 1.00 H new ATOM 0 HD1 HIS A 19 -1.183 -3.533 -1.299 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.254 -6.537 -4.081 1.00 1.00 H new ATOM 0 HE1 HIS A 19 1.080 -4.824 -1.040 1.00 1.00 H new ATOM 247 N CYS A 20 -2.876 -5.626 -0.363 1.00 1.00 N ATOM 248 CA CYS A 20 -2.173 -6.500 0.605 1.00 1.00 C ATOM 249 C CYS A 20 -3.128 -7.542 1.152 1.00 1.00 C ATOM 250 O CYS A 20 -2.890 -8.730 1.041 1.00 1.00 O ATOM 251 CB CYS A 20 -1.695 -5.638 1.774 1.00 1.00 C ATOM 252 SG CYS A 20 0.011 -5.034 1.736 1.00 1.00 S ATOM 0 H CYS A 20 -2.939 -4.642 -0.102 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.337 -6.992 0.107 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.355 -4.773 1.844 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.826 -6.214 2.690 1.00 1.00 H new ATOM 257 N LEU A 21 -4.218 -7.078 1.692 1.00 1.00 N ATOM 258 CA LEU A 21 -5.192 -8.025 2.256 1.00 1.00 C ATOM 259 C LEU A 21 -5.466 -9.132 1.261 1.00 1.00 C ATOM 260 O LEU A 21 -5.249 -10.296 1.547 1.00 1.00 O ATOM 261 CB LEU A 21 -6.497 -7.264 2.531 1.00 1.00 C ATOM 262 CG LEU A 21 -6.621 -7.006 4.039 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.800 -6.066 4.292 1.00 1.00 C ATOM 264 CD2 LEU A 21 -6.870 -8.329 4.774 1.00 1.00 C ATOM 0 H LEU A 21 -4.468 -6.092 1.763 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.799 -8.460 3.175 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.503 -6.320 1.986 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.351 -7.842 2.177 1.00 1.00 H new ATOM 0 HG LEU A 21 -5.698 -6.556 4.405 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.893 -5.879 5.362 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.632 -5.123 3.772 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.717 -6.525 3.923 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -6.957 -8.140 5.844 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -7.793 -8.780 4.409 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.037 -9.008 4.592 1.00 1.00 H new ATOM 276 N LEU A 22 -5.891 -8.729 0.094 1.00 1.00 N ATOM 277 CA LEU A 22 -6.201 -9.721 -0.972 1.00 1.00 C ATOM 278 C LEU A 22 -4.995 -10.600 -1.291 1.00 1.00 C ATOM 279 O LEU A 22 -5.148 -11.715 -1.745 1.00 1.00 O ATOM 280 CB LEU A 22 -6.609 -8.961 -2.246 1.00 1.00 C ATOM 281 CG LEU A 22 -8.090 -8.577 -2.149 1.00 1.00 C ATOM 282 CD1 LEU A 22 -8.309 -7.221 -2.827 1.00 1.00 C ATOM 283 CD2 LEU A 22 -8.933 -9.633 -2.865 1.00 1.00 C ATOM 0 H LEU A 22 -6.037 -7.754 -0.166 1.00 1.00 H new ATOM 0 HA LEU A 22 -7.008 -10.364 -0.619 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -5.996 -8.067 -2.363 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -6.439 -9.582 -3.125 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.383 -8.517 -1.101 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.362 -6.946 -2.759 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -7.703 -6.463 -2.330 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -8.018 -7.287 -3.875 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -9.987 -9.364 -2.798 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -8.637 -9.685 -3.913 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -8.776 -10.604 -2.395 1.00 1.00 H new ATOM 295 N ARG A 23 -3.816 -10.091 -1.047 1.00 1.00 N ATOM 296 CA ARG A 23 -2.618 -10.880 -1.329 1.00 1.00 C ATOM 297 C ARG A 23 -2.406 -11.907 -0.221 1.00 1.00 C ATOM 298 O ARG A 23 -1.646 -12.844 -0.369 1.00 1.00 O ATOM 299 CB ARG A 23 -1.451 -9.903 -1.324 1.00 1.00 C ATOM 300 CG ARG A 23 -0.801 -9.819 -2.711 1.00 1.00 C ATOM 301 CD ARG A 23 -0.265 -11.192 -3.129 1.00 1.00 C ATOM 302 NE ARG A 23 -0.945 -11.609 -4.389 1.00 1.00 N ATOM 303 CZ ARG A 23 -0.595 -12.720 -4.973 1.00 1.00 C ATOM 304 NH1 ARG A 23 0.276 -13.493 -4.390 1.00 1.00 N ATOM 305 NH2 ARG A 23 -1.127 -13.020 -6.126 1.00 1.00 N ATOM 0 H ARG A 23 -3.648 -9.161 -0.664 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.707 -11.404 -2.280 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.799 -8.916 -1.021 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.710 -10.219 -0.589 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.530 -9.467 -3.441 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.011 -9.093 -2.696 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.814 -11.146 -3.279 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.447 -11.924 -2.342 1.00 1.00 H new ATOM 0 HE ARG A 23 -1.680 -11.028 -4.792 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.673 -13.225 -3.490 1.00 1.00 H new ATOM 0 HH12 ARG A 23 0.561 -14.366 -4.834 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.804 -12.389 -6.555 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -0.866 -13.885 -6.599 1.00 1.00 H new ATOM 319 N GLY A 24 -3.090 -11.691 0.876 1.00 1.00 N ATOM 320 CA GLY A 24 -2.965 -12.621 2.034 1.00 1.00 C ATOM 321 C GLY A 24 -2.215 -11.938 3.183 1.00 1.00 C ATOM 322 O GLY A 24 -1.422 -12.563 3.858 1.00 1.00 O ATOM 0 H GLY A 24 -3.729 -10.909 1.017 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.955 -12.931 2.369 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.435 -13.523 1.729 1.00 1.00 H new ATOM 326 N ASN A 25 -2.485 -10.665 3.384 1.00 1.00 N ATOM 327 CA ASN A 25 -1.802 -9.933 4.467 1.00 1.00 C ATOM 328 C ASN A 25 -2.778 -9.503 5.547 1.00 1.00 C ATOM 329 O ASN A 25 -3.930 -9.895 5.544 1.00 1.00 O ATOM 330 CB ASN A 25 -1.255 -8.671 3.858 1.00 1.00 C ATOM 331 CG ASN A 25 0.239 -8.643 4.036 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.774 -7.981 4.897 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.951 -9.355 3.228 1.00 1.00 N ATOM 0 H ASN A 25 -3.149 -10.116 2.838 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.039 -10.576 4.906 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.508 -8.625 2.799 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.706 -7.799 4.332 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.967 -9.361 3.314 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.497 -9.912 2.504 1.00 1.00 H new ATOM 340 N ARG A 26 -2.286 -8.694 6.452 1.00 1.00 N ATOM 341 CA ARG A 26 -3.147 -8.189 7.543 1.00 1.00 C ATOM 342 C ARG A 26 -3.318 -6.691 7.358 1.00 1.00 C ATOM 343 O ARG A 26 -4.174 -6.077 7.967 1.00 1.00 O ATOM 344 CB ARG A 26 -2.468 -8.443 8.899 1.00 1.00 C ATOM 345 CG ARG A 26 -3.353 -7.874 10.013 1.00 1.00 C ATOM 346 CD ARG A 26 -3.089 -8.651 11.306 1.00 1.00 C ATOM 347 NE ARG A 26 -3.789 -7.974 12.436 1.00 1.00 N ATOM 348 CZ ARG A 26 -3.184 -7.860 13.587 1.00 1.00 C ATOM 349 NH1 ARG A 26 -3.028 -8.926 14.327 1.00 1.00 N ATOM 350 NH2 ARG A 26 -2.754 -6.688 13.959 1.00 1.00 N ATOM 0 H ARG A 26 -1.321 -8.366 6.475 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.111 -8.696 7.519 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.314 -9.512 9.049 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.485 -7.973 8.922 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.139 -6.815 10.160 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.404 -7.951 9.735 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.442 -9.677 11.206 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.018 -8.700 11.503 1.00 1.00 H new ATOM 0 HE ARG A 26 -4.731 -7.604 12.310 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -3.377 -9.828 14.002 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -2.558 -8.856 15.229 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -2.892 -5.878 13.354 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -2.279 -6.580 14.855 1.00 1.00 H new ATOM 364 N GLY A 27 -2.492 -6.121 6.506 1.00 1.00 N ATOM 365 CA GLY A 27 -2.608 -4.645 6.273 1.00 1.00 C ATOM 366 C GLY A 27 -1.274 -4.027 5.831 1.00 1.00 C ATOM 367 O GLY A 27 -0.251 -4.681 5.821 1.00 1.00 O ATOM 0 H GLY A 27 -1.763 -6.599 5.977 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.365 -4.456 5.512 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -2.948 -4.159 7.188 1.00 1.00 H new ATOM 371 N GLY A 28 -1.327 -2.765 5.475 1.00 1.00 N ATOM 372 CA GLY A 28 -0.090 -2.057 5.028 1.00 1.00 C ATOM 373 C GLY A 28 -0.413 -0.596 4.689 1.00 1.00 C ATOM 374 O GLY A 28 -1.568 -0.218 4.636 1.00 1.00 O ATOM 0 H GLY A 28 -2.174 -2.197 5.475 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.666 -2.098 5.812 1.00 1.00 H new ATOM 0 HA3 GLY A 28 0.329 -2.557 4.155 1.00 1.00 H new ATOM 378 N TYR A 29 0.603 0.198 4.465 1.00 1.00 N ATOM 379 CA TYR A 29 0.342 1.629 4.131 1.00 1.00 C ATOM 380 C TYR A 29 1.519 2.266 3.396 1.00 1.00 C ATOM 381 O TYR A 29 2.614 1.737 3.383 1.00 1.00 O ATOM 382 CB TYR A 29 0.114 2.398 5.440 1.00 1.00 C ATOM 383 CG TYR A 29 1.444 2.534 6.193 1.00 1.00 C ATOM 384 CD1 TYR A 29 1.885 1.521 7.020 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.211 3.675 6.066 1.00 1.00 C ATOM 386 CE1 TYR A 29 3.074 1.646 7.709 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.400 3.800 6.755 1.00 1.00 C ATOM 388 CZ TYR A 29 3.841 2.787 7.583 1.00 1.00 C ATOM 389 OH TYR A 29 5.028 2.914 8.277 1.00 1.00 O ATOM 0 H TYR A 29 1.585 -0.076 4.498 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.531 1.674 3.480 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.298 3.384 5.227 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.615 1.875 6.059 1.00 1.00 H new ATOM 0 HD1 TYR A 29 1.295 0.623 7.129 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.878 4.476 5.422 1.00 1.00 H new ATOM 0 HE1 TYR A 29 3.407 0.845 8.352 1.00 1.00 H new ATOM 0 HE2 TYR A 29 3.991 4.698 6.646 1.00 1.00 H new ATOM 0 HH TYR A 29 5.425 2.028 8.411 1.00 1.00 H new ATOM 399 N CYS A 30 1.261 3.400 2.794 1.00 1.00 N ATOM 400 CA CYS A 30 2.337 4.106 2.050 1.00 1.00 C ATOM 401 C CYS A 30 3.356 4.701 3.016 1.00 1.00 C ATOM 402 O CYS A 30 3.061 5.642 3.727 1.00 1.00 O ATOM 403 CB CYS A 30 1.697 5.244 1.246 1.00 1.00 C ATOM 404 SG CYS A 30 2.560 5.791 -0.249 1.00 1.00 S ATOM 0 H CYS A 30 0.352 3.863 2.788 1.00 1.00 H new ATOM 0 HA CYS A 30 2.846 3.399 1.395 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.692 4.932 0.961 1.00 1.00 H new ATOM 0 HB3 CYS A 30 1.588 6.104 1.907 1.00 1.00 H new ATOM 409 N ASN A 31 4.544 4.147 3.019 1.00 1.00 N ATOM 410 CA ASN A 31 5.594 4.665 3.934 1.00 1.00 C ATOM 411 C ASN A 31 6.637 5.494 3.193 1.00 1.00 C ATOM 412 O ASN A 31 6.804 5.368 1.998 1.00 1.00 O ATOM 413 CB ASN A 31 6.301 3.486 4.572 1.00 1.00 C ATOM 414 CG ASN A 31 7.323 3.997 5.588 1.00 1.00 C ATOM 415 OD1 ASN A 31 8.474 4.440 5.156 1.00 1.00 O flip ATOM 416 ND2 ASN A 31 7.086 4.001 6.779 1.00 1.00 N flip ATOM 0 H ASN A 31 4.826 3.364 2.429 1.00 1.00 H new ATOM 0 HA ASN A 31 5.110 5.300 4.676 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.577 2.836 5.063 1.00 1.00 H new ATOM 0 HB3 ASN A 31 6.799 2.889 3.808 1.00 1.00 H new ATOM 0 HD21 ASN A 31 6.189 3.656 7.122 1.00 1.00 H new ATOM 0 HD22 ASN A 31 7.784 4.349 7.437 1.00 1.00 H new ATOM 423 N GLY A 32 7.327 6.310 3.946 1.00 1.00 N ATOM 424 CA GLY A 32 8.383 7.185 3.364 1.00 1.00 C ATOM 425 C GLY A 32 7.777 8.158 2.366 1.00 1.00 C ATOM 426 O GLY A 32 7.677 9.343 2.615 1.00 1.00 O ATOM 0 H GLY A 32 7.200 6.407 4.953 1.00 1.00 H new ATOM 0 HA2 GLY A 32 8.886 7.736 4.159 1.00 1.00 H new ATOM 0 HA3 GLY A 32 9.140 6.574 2.872 1.00 1.00 H new ATOM 430 N LYS A 33 7.378 7.622 1.263 1.00 1.00 N ATOM 431 CA LYS A 33 6.771 8.464 0.204 1.00 1.00 C ATOM 432 C LYS A 33 6.044 7.595 -0.812 1.00 1.00 C ATOM 433 O LYS A 33 4.855 7.737 -1.022 1.00 1.00 O ATOM 434 CB LYS A 33 7.909 9.195 -0.501 1.00 1.00 C ATOM 435 CG LYS A 33 7.415 9.707 -1.859 1.00 1.00 C ATOM 436 CD LYS A 33 8.296 10.872 -2.319 1.00 1.00 C ATOM 437 CE LYS A 33 7.712 11.456 -3.607 1.00 1.00 C ATOM 438 NZ LYS A 33 7.861 10.488 -4.727 1.00 1.00 N ATOM 0 H LYS A 33 7.444 6.628 1.042 1.00 1.00 H new ATOM 0 HA LYS A 33 6.056 9.160 0.643 1.00 1.00 H new ATOM 0 HB2 LYS A 33 8.256 10.028 0.111 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.758 8.525 -0.638 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.444 8.903 -2.595 1.00 1.00 H new ATOM 0 HG3 LYS A 33 6.377 10.031 -1.781 1.00 1.00 H new ATOM 0 HD2 LYS A 33 8.343 11.638 -1.545 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.316 10.529 -2.489 1.00 1.00 H new ATOM 0 HE2 LYS A 33 6.658 11.694 -3.461 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.219 12.389 -3.854 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 7.652 10.964 -5.628 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 8.836 10.126 -4.745 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 7.200 9.696 -4.592 1.00 1.00 H new ATOM 452 N ALA A 34 6.788 6.710 -1.425 1.00 1.00 N ATOM 453 CA ALA A 34 6.200 5.804 -2.432 1.00 1.00 C ATOM 454 C ALA A 34 6.571 4.357 -2.128 1.00 1.00 C ATOM 455 O ALA A 34 6.472 3.494 -2.980 1.00 1.00 O ATOM 456 CB ALA A 34 6.752 6.184 -3.813 1.00 1.00 C ATOM 0 H ALA A 34 7.787 6.582 -1.263 1.00 1.00 H new ATOM 0 HA ALA A 34 5.114 5.900 -2.412 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.327 5.524 -4.569 1.00 1.00 H new ATOM 0 HB2 ALA A 34 6.484 7.216 -4.041 1.00 1.00 H new ATOM 0 HB3 ALA A 34 7.837 6.083 -3.811 1.00 1.00 H new ATOM 462 N VAL A 35 7.000 4.121 -0.915 1.00 1.00 N ATOM 463 CA VAL A 35 7.385 2.740 -0.520 1.00 1.00 C ATOM 464 C VAL A 35 6.260 2.083 0.276 1.00 1.00 C ATOM 465 O VAL A 35 6.155 2.269 1.472 1.00 1.00 O ATOM 466 CB VAL A 35 8.637 2.828 0.368 1.00 1.00 C ATOM 467 CG1 VAL A 35 9.105 1.416 0.728 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.747 3.547 -0.402 1.00 1.00 C ATOM 0 H VAL A 35 7.099 4.826 -0.184 1.00 1.00 H new ATOM 0 HA VAL A 35 7.579 2.145 -1.412 1.00 1.00 H new ATOM 0 HB VAL A 35 8.403 3.378 1.280 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.993 1.476 1.358 1.00 1.00 H new ATOM 0 HG12 VAL A 35 8.313 0.896 1.267 1.00 1.00 H new ATOM 0 HG13 VAL A 35 9.343 0.868 -0.184 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.638 3.613 0.222 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.980 2.990 -1.310 1.00 1.00 H new ATOM 0 HG23 VAL A 35 9.415 4.551 -0.667 1.00 1.00 H new ATOM 478 N CYS A 36 5.445 1.324 -0.403 1.00 1.00 N ATOM 479 CA CYS A 36 4.319 0.654 0.300 1.00 1.00 C ATOM 480 C CYS A 36 4.791 -0.513 1.157 1.00 1.00 C ATOM 481 O CYS A 36 5.246 -1.521 0.652 1.00 1.00 O ATOM 482 CB CYS A 36 3.335 0.124 -0.752 1.00 1.00 C ATOM 483 SG CYS A 36 1.758 -0.540 -0.156 1.00 1.00 S ATOM 0 H CYS A 36 5.510 1.141 -1.404 1.00 1.00 H new ATOM 0 HA CYS A 36 3.848 1.384 0.958 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.118 0.934 -1.449 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.838 -0.659 -1.320 1.00 1.00 H new ATOM 488 N VAL A 37 4.670 -0.348 2.444 1.00 1.00 N ATOM 489 CA VAL A 37 5.093 -1.424 3.370 1.00 1.00 C ATOM 490 C VAL A 37 3.881 -2.261 3.768 1.00 1.00 C ATOM 491 O VAL A 37 2.757 -1.824 3.621 1.00 1.00 O ATOM 492 CB VAL A 37 5.678 -0.772 4.628 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.000 -1.861 5.652 1.00 1.00 C ATOM 494 CG2 VAL A 37 6.965 -0.029 4.261 1.00 1.00 C ATOM 0 H VAL A 37 4.295 0.488 2.892 1.00 1.00 H new ATOM 0 HA VAL A 37 5.832 -2.063 2.887 1.00 1.00 H new ATOM 0 HB VAL A 37 4.957 -0.070 5.048 1.00 1.00 H new ATOM 0 HG11 VAL A 37 6.417 -1.404 6.550 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.088 -2.400 5.909 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.725 -2.556 5.228 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.384 0.436 5.153 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.686 -0.733 3.846 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.743 0.740 3.521 1.00 1.00 H new ATOM 504 N CYS A 38 4.117 -3.443 4.269 1.00 1.00 N ATOM 505 CA CYS A 38 2.971 -4.284 4.664 1.00 1.00 C ATOM 506 C CYS A 38 3.328 -5.242 5.788 1.00 1.00 C ATOM 507 O CYS A 38 4.437 -5.247 6.281 1.00 1.00 O ATOM 508 CB CYS A 38 2.507 -5.092 3.452 1.00 1.00 C ATOM 509 SG CYS A 38 0.806 -5.707 3.467 1.00 1.00 S ATOM 0 H CYS A 38 5.040 -3.851 4.417 1.00 1.00 H new ATOM 0 HA CYS A 38 2.180 -3.626 5.022 1.00 1.00 H new ATOM 0 HB2 CYS A 38 2.634 -4.472 2.565 1.00 1.00 H new ATOM 0 HB3 CYS A 38 3.174 -5.947 3.341 1.00 1.00 H new ATOM 514 N ARG A 39 2.370 -6.049 6.148 1.00 1.00 N ATOM 515 CA ARG A 39 2.589 -7.028 7.237 1.00 1.00 C ATOM 516 C ARG A 39 1.363 -7.929 7.417 1.00 1.00 C ATOM 517 O ARG A 39 0.236 -7.517 7.155 1.00 1.00 O ATOM 518 CB ARG A 39 2.818 -6.252 8.545 1.00 1.00 C ATOM 519 CG ARG A 39 1.588 -5.369 8.833 1.00 1.00 C ATOM 520 CD ARG A 39 0.703 -6.007 9.918 1.00 1.00 C ATOM 521 NE ARG A 39 1.103 -5.469 11.252 1.00 1.00 N ATOM 522 CZ ARG A 39 1.977 -6.113 11.977 1.00 1.00 C ATOM 523 NH1 ARG A 39 1.936 -7.418 12.008 1.00 1.00 N ATOM 524 NH2 ARG A 39 2.862 -5.430 12.649 1.00 1.00 N ATOM 0 H ARG A 39 1.440 -6.069 5.729 1.00 1.00 H new ATOM 0 HA ARG A 39 3.449 -7.649 6.987 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.983 -6.946 9.369 1.00 1.00 H new ATOM 0 HB3 ARG A 39 3.713 -5.635 8.464 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.912 -4.380 9.156 1.00 1.00 H new ATOM 0 HG3 ARG A 39 1.010 -5.232 7.919 1.00 1.00 H new ATOM 0 HD2 ARG A 39 -0.347 -5.788 9.724 1.00 1.00 H new ATOM 0 HD3 ARG A 39 0.811 -7.092 9.902 1.00 1.00 H new ATOM 0 HE ARG A 39 0.694 -4.600 11.596 1.00 1.00 H new ATOM 0 HH11 ARG A 39 1.228 -7.919 11.471 1.00 1.00 H new ATOM 0 HH12 ARG A 39 2.612 -7.936 12.569 1.00 1.00 H new ATOM 0 HH21 ARG A 39 2.863 -4.411 12.602 1.00 1.00 H new ATOM 0 HH22 ARG A 39 3.553 -5.915 13.221 1.00 1.00 H new ATOM 538 N ASN A 40 1.612 -9.146 7.850 1.00 1.00 N ATOM 539 CA ASN A 40 0.509 -10.106 8.063 1.00 1.00 C ATOM 540 C ASN A 40 0.412 -10.502 9.535 1.00 1.00 C ATOM 541 O ASN A 40 0.776 -11.635 9.813 1.00 1.00 O ATOM 542 CB ASN A 40 0.785 -11.365 7.231 1.00 1.00 C ATOM 543 CG ASN A 40 -0.422 -12.285 7.304 1.00 1.00 C ATOM 544 OD1 ASN A 40 -1.553 -11.868 7.141 1.00 1.00 O ATOM 545 ND2 ASN A 40 -0.227 -13.546 7.551 1.00 1.00 N ATOM 546 OXT ASN A 40 -0.018 -9.654 10.298 1.00 1.00 O ATOM 0 H ASN A 40 2.543 -9.505 8.063 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.428 -9.639 7.762 1.00 1.00 H new ATOM 0 HB2 ASN A 40 0.989 -11.094 6.195 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.671 -11.877 7.607 1.00 1.00 H new ATOM 0 HD21 ASN A 40 -1.021 -14.183 7.608 1.00 1.00 H new ATOM 0 HD22 ASN A 40 0.720 -13.898 7.688 1.00 1.00 H new TER 553 ASN A 40