USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 269 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 31 ASN : amide:sc= -6.53! K(o=-7!,f=-6.2) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -168:sc= -0.469 (180deg=-0.621) USER MOD Single : A 1 ALA N :NH3+ -118:sc= 0.169 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00995 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0221 USER MOD Single : A 12 ASN : amide:sc= 0.747 K(o=0.75,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -2.09 K(o=-2.1,f=-0.28) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 25 ASN : amide:sc= -1.26! C(o=-1.3!,f=-3.1!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0.0918 USER MOD Single : A 40 ASN : amide:sc= -0.0228 X(o=-0.023,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.121 10.018 3.790 1.00 0.00 N ATOM 2 CA ALA A 1 -9.073 10.680 2.960 1.00 0.00 C ATOM 3 C ALA A 1 -8.382 9.610 2.100 1.00 0.00 C ATOM 4 O ALA A 1 -8.665 8.437 2.253 1.00 0.00 O ATOM 5 CB ALA A 1 -8.041 11.363 3.879 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.055 10.401 3.540 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.108 8.993 3.613 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.931 10.198 4.797 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.525 11.436 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.276 11.846 3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.541 12.111 4.495 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.575 10.616 4.522 1.00 0.00 H new ATOM 13 N THR A 2 -7.504 10.044 1.231 1.00 0.00 N ATOM 14 CA THR A 2 -6.765 9.096 0.339 1.00 0.00 C ATOM 15 C THR A 2 -5.273 9.109 0.704 1.00 0.00 C ATOM 16 O THR A 2 -4.786 10.036 1.324 1.00 0.00 O ATOM 17 CB THR A 2 -6.988 9.536 -1.127 1.00 0.00 C ATOM 18 OG1 THR A 2 -6.684 10.923 -1.147 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.481 9.461 -1.504 1.00 0.00 C ATOM 0 H THR A 2 -7.264 11.027 1.099 1.00 0.00 H new ATOM 0 HA THR A 2 -7.132 8.077 0.465 1.00 0.00 H new ATOM 0 HB THR A 2 -6.396 8.911 -1.796 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.804 11.271 -2.055 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.611 9.775 -2.540 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.834 8.436 -1.389 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.055 10.118 -0.851 1.00 0.00 H new ATOM 27 N CYS A 3 -4.590 8.069 0.303 1.00 0.00 N ATOM 28 CA CYS A 3 -3.133 7.944 0.594 1.00 0.00 C ATOM 29 C CYS A 3 -2.481 7.281 -0.633 1.00 0.00 C ATOM 30 O CYS A 3 -2.269 6.081 -0.649 1.00 0.00 O ATOM 31 CB CYS A 3 -3.048 7.114 1.891 1.00 0.00 C ATOM 32 SG CYS A 3 -1.522 7.011 2.854 1.00 0.00 S ATOM 0 H CYS A 3 -4.987 7.290 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.604 8.883 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.819 7.495 2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.327 6.093 1.631 1.00 0.00 H new ATOM 37 N ASP A 4 -2.211 8.108 -1.615 1.00 0.00 N ATOM 38 CA ASP A 4 -1.578 7.676 -2.899 1.00 0.00 C ATOM 39 C ASP A 4 -0.343 8.573 -3.169 1.00 0.00 C ATOM 40 O ASP A 4 -0.428 9.579 -3.846 1.00 0.00 O ATOM 41 CB ASP A 4 -2.654 7.800 -4.008 1.00 0.00 C ATOM 42 CG ASP A 4 -3.852 6.878 -3.675 1.00 0.00 C ATOM 43 OD1 ASP A 4 -4.613 7.238 -2.786 1.00 0.00 O ATOM 44 OD2 ASP A 4 -3.942 5.853 -4.329 1.00 0.00 O ATOM 0 H ASP A 4 -2.413 9.107 -1.574 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.229 6.644 -2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.989 8.834 -4.089 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.229 7.526 -4.974 1.00 0.00 H new ATOM 49 N LEU A 5 0.759 8.131 -2.605 1.00 0.00 N ATOM 50 CA LEU A 5 2.126 8.764 -2.659 1.00 0.00 C ATOM 51 C LEU A 5 2.085 10.284 -2.931 1.00 0.00 C ATOM 52 O LEU A 5 2.778 10.825 -3.771 1.00 0.00 O ATOM 53 CB LEU A 5 2.935 8.001 -3.756 1.00 0.00 C ATOM 54 CG LEU A 5 4.419 7.786 -3.316 1.00 0.00 C ATOM 55 CD1 LEU A 5 5.138 6.919 -4.369 1.00 0.00 C ATOM 56 CD2 LEU A 5 5.175 9.128 -3.174 1.00 0.00 C ATOM 0 H LEU A 5 0.762 7.271 -2.056 1.00 0.00 H new ATOM 0 HA LEU A 5 2.607 8.677 -1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.467 7.036 -3.951 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.907 8.563 -4.689 1.00 0.00 H new ATOM 0 HG LEU A 5 4.413 7.293 -2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.174 6.765 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.637 5.954 -4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.112 7.423 -5.335 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.203 8.936 -2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.174 9.649 -4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.682 9.746 -2.424 1.00 0.00 H new ATOM 68 N LEU A 6 1.231 10.904 -2.156 1.00 0.00 N ATOM 69 CA LEU A 6 0.996 12.380 -2.209 1.00 0.00 C ATOM 70 C LEU A 6 2.289 13.207 -2.299 1.00 0.00 C ATOM 71 O LEU A 6 2.426 14.004 -3.205 1.00 0.00 O ATOM 72 CB LEU A 6 0.189 12.792 -0.947 1.00 0.00 C ATOM 73 CG LEU A 6 -1.157 12.000 -0.841 1.00 0.00 C ATOM 74 CD1 LEU A 6 -1.939 12.478 0.403 1.00 0.00 C ATOM 75 CD2 LEU A 6 -2.039 12.213 -2.093 1.00 0.00 C ATOM 0 H LEU A 6 0.662 10.424 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 6 0.442 12.593 -3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.789 12.612 -0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.019 13.861 -0.980 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.916 10.940 -0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.876 11.927 0.477 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.342 12.301 1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.151 13.543 0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.965 11.649 -1.986 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.270 13.273 -2.199 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.504 11.868 -2.978 1.00 0.00 H new ATOM 87 N SER A 7 3.164 12.969 -1.349 1.00 0.00 N ATOM 88 CA SER A 7 4.512 13.637 -1.189 1.00 0.00 C ATOM 89 C SER A 7 4.537 14.185 0.248 1.00 0.00 C ATOM 90 O SER A 7 3.860 15.144 0.563 1.00 0.00 O ATOM 91 CB SER A 7 4.727 14.844 -2.163 1.00 0.00 C ATOM 92 OG SER A 7 6.037 15.302 -1.853 1.00 0.00 O ATOM 0 H SER A 7 2.984 12.282 -0.617 1.00 0.00 H new ATOM 0 HA SER A 7 5.294 12.910 -1.408 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.647 14.536 -3.205 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.983 15.624 -2.004 1.00 0.00 H new ATOM 0 HG SER A 7 6.260 16.066 -2.424 1.00 0.00 H new ATOM 98 N GLY A 8 5.322 13.544 1.076 1.00 0.00 N ATOM 99 CA GLY A 8 5.446 13.960 2.508 1.00 0.00 C ATOM 100 C GLY A 8 4.961 12.775 3.339 1.00 0.00 C ATOM 101 O GLY A 8 3.768 12.597 3.496 1.00 0.00 O ATOM 0 H GLY A 8 5.891 12.738 0.817 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.478 14.211 2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.846 14.848 2.709 1.00 0.00 H new ATOM 105 N THR A 9 5.903 12.011 3.844 1.00 0.00 N ATOM 106 CA THR A 9 5.615 10.795 4.684 1.00 0.00 C ATOM 107 C THR A 9 4.277 10.117 4.314 1.00 0.00 C ATOM 108 O THR A 9 3.375 9.976 5.117 1.00 0.00 O ATOM 109 CB THR A 9 5.611 11.225 6.186 1.00 0.00 C ATOM 110 OG1 THR A 9 4.629 12.245 6.320 1.00 0.00 O ATOM 111 CG2 THR A 9 6.916 11.933 6.577 1.00 0.00 C ATOM 0 H THR A 9 6.898 12.186 3.704 1.00 0.00 H new ATOM 0 HA THR A 9 6.393 10.055 4.496 1.00 0.00 H new ATOM 0 HB THR A 9 5.451 10.333 6.791 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.593 12.544 7.253 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.875 12.217 7.629 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.758 11.260 6.415 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.043 12.826 5.965 1.00 0.00 H new ATOM 119 N GLY A 10 4.219 9.717 3.069 1.00 0.00 N ATOM 120 CA GLY A 10 3.001 9.040 2.526 1.00 0.00 C ATOM 121 C GLY A 10 3.307 7.571 2.235 1.00 0.00 C ATOM 122 O GLY A 10 4.422 7.131 2.439 1.00 0.00 O ATOM 0 H GLY A 10 4.976 9.833 2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.183 9.115 3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.673 9.539 1.614 1.00 0.00 H new ATOM 126 N ILE A 11 2.288 6.886 1.775 1.00 0.00 N ATOM 127 CA ILE A 11 2.305 5.425 1.405 1.00 0.00 C ATOM 128 C ILE A 11 3.694 4.786 1.278 1.00 0.00 C ATOM 129 O ILE A 11 3.936 3.732 1.832 1.00 0.00 O ATOM 130 CB ILE A 11 1.491 5.205 0.034 1.00 0.00 C ATOM 131 CG1 ILE A 11 2.385 5.102 -1.258 1.00 0.00 C ATOM 132 CG2 ILE A 11 0.536 6.386 -0.177 1.00 0.00 C ATOM 133 CD1 ILE A 11 1.568 4.720 -2.516 1.00 0.00 C ATOM 0 H ILE A 11 1.374 7.314 1.630 1.00 0.00 H new ATOM 0 HA ILE A 11 1.831 4.917 2.245 1.00 0.00 H new ATOM 0 HB ILE A 11 0.979 4.250 0.155 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.883 6.057 -1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.166 4.359 -1.097 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.019 6.244 -1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.162 6.443 0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.109 7.311 -0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.233 4.663 -3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.091 3.752 -2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.804 5.476 -2.697 1.00 0.00 H new ATOM 145 N ASN A 12 4.538 5.464 0.536 1.00 0.00 N ATOM 146 CA ASN A 12 5.952 5.062 0.249 1.00 0.00 C ATOM 147 C ASN A 12 5.854 4.156 -0.975 1.00 0.00 C ATOM 148 O ASN A 12 6.413 4.438 -2.014 1.00 0.00 O ATOM 149 CB ASN A 12 6.593 4.272 1.433 1.00 0.00 C ATOM 150 CG ASN A 12 8.109 4.184 1.225 1.00 0.00 C ATOM 151 OD1 ASN A 12 8.850 5.067 1.607 1.00 0.00 O ATOM 152 ND2 ASN A 12 8.623 3.151 0.619 1.00 0.00 N ATOM 0 H ASN A 12 4.280 6.343 0.087 1.00 0.00 H new ATOM 0 HA ASN A 12 6.582 5.938 0.093 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.373 4.769 2.378 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.164 3.272 1.492 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.631 3.095 0.473 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.017 2.399 0.291 1.00 0.00 H new ATOM 159 N HIS A 13 5.127 3.080 -0.773 1.00 0.00 N ATOM 160 CA HIS A 13 4.869 2.025 -1.812 1.00 0.00 C ATOM 161 C HIS A 13 6.101 1.112 -1.759 1.00 0.00 C ATOM 162 O HIS A 13 7.010 1.412 -1.013 1.00 0.00 O ATOM 163 CB HIS A 13 4.705 2.691 -3.226 1.00 0.00 C ATOM 164 CG HIS A 13 3.749 1.889 -4.127 1.00 0.00 C ATOM 165 ND1 HIS A 13 3.266 2.332 -5.259 1.00 0.00 N ATOM 166 CD2 HIS A 13 3.205 0.617 -3.972 1.00 0.00 C ATOM 167 CE1 HIS A 13 2.483 1.451 -5.805 1.00 0.00 C ATOM 168 NE2 HIS A 13 2.450 0.420 -5.019 1.00 0.00 N ATOM 0 H HIS A 13 4.678 2.881 0.121 1.00 0.00 H new ATOM 0 HA HIS A 13 3.952 1.466 -1.629 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.327 3.707 -3.108 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.680 2.767 -3.707 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.373 -0.067 -3.153 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.956 1.558 -6.742 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.909 -0.427 -5.194 1.00 0.00 H new ATOM 177 N SER A 14 6.111 0.040 -2.514 1.00 0.00 N ATOM 178 CA SER A 14 7.270 -0.920 -2.541 1.00 0.00 C ATOM 179 C SER A 14 7.249 -1.813 -1.285 1.00 0.00 C ATOM 180 O SER A 14 7.290 -3.020 -1.402 1.00 0.00 O ATOM 181 CB SER A 14 8.628 -0.137 -2.617 1.00 0.00 C ATOM 182 OG SER A 14 9.599 -1.130 -2.916 1.00 0.00 O ATOM 0 H SER A 14 5.343 -0.220 -3.132 1.00 0.00 H new ATOM 0 HA SER A 14 7.178 -1.549 -3.426 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.599 0.633 -3.388 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.850 0.363 -1.674 1.00 0.00 H new ATOM 0 HG SER A 14 10.484 -0.713 -2.982 1.00 0.00 H new ATOM 188 N ALA A 15 7.173 -1.212 -0.121 1.00 0.00 N ATOM 189 CA ALA A 15 7.145 -1.989 1.157 1.00 0.00 C ATOM 190 C ALA A 15 5.722 -2.521 1.324 1.00 0.00 C ATOM 191 O ALA A 15 5.529 -3.719 1.435 1.00 0.00 O ATOM 192 CB ALA A 15 7.521 -1.047 2.309 1.00 0.00 C ATOM 0 H ALA A 15 7.129 -0.200 -0.002 1.00 0.00 H new ATOM 0 HA ALA A 15 7.851 -2.819 1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.505 -1.598 3.249 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.520 -0.646 2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.805 -0.227 2.357 1.00 0.00 H new ATOM 198 N CYS A 16 4.762 -1.622 1.341 1.00 0.00 N ATOM 199 CA CYS A 16 3.325 -2.035 1.489 1.00 0.00 C ATOM 200 C CYS A 16 3.107 -3.098 0.395 1.00 0.00 C ATOM 201 O CYS A 16 2.546 -4.149 0.636 1.00 0.00 O ATOM 202 CB CYS A 16 2.432 -0.772 1.297 1.00 0.00 C ATOM 203 SG CYS A 16 0.631 -0.957 1.221 1.00 0.00 S ATOM 0 H CYS A 16 4.912 -0.617 1.258 1.00 0.00 H new ATOM 0 HA CYS A 16 3.071 -2.449 2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.656 -0.086 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.750 -0.284 0.375 1.00 0.00 H new ATOM 208 N ALA A 17 3.588 -2.777 -0.786 1.00 0.00 N ATOM 209 CA ALA A 17 3.467 -3.705 -1.951 1.00 0.00 C ATOM 210 C ALA A 17 4.085 -5.058 -1.570 1.00 0.00 C ATOM 211 O ALA A 17 3.397 -6.049 -1.612 1.00 0.00 O ATOM 212 CB ALA A 17 4.209 -3.116 -3.157 1.00 0.00 C ATOM 0 H ALA A 17 4.065 -1.899 -0.991 1.00 0.00 H new ATOM 0 HA ALA A 17 2.418 -3.839 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.120 -3.794 -4.006 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.774 -2.151 -3.416 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.262 -2.984 -2.907 1.00 0.00 H new ATOM 218 N ALA A 18 5.351 -5.075 -1.220 1.00 0.00 N ATOM 219 CA ALA A 18 6.057 -6.341 -0.822 1.00 0.00 C ATOM 220 C ALA A 18 5.151 -7.238 0.029 1.00 0.00 C ATOM 221 O ALA A 18 4.872 -8.368 -0.322 1.00 0.00 O ATOM 222 CB ALA A 18 7.331 -5.980 -0.029 1.00 0.00 C ATOM 0 H ALA A 18 5.941 -4.243 -1.193 1.00 0.00 H new ATOM 0 HA ALA A 18 6.321 -6.892 -1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.849 -6.894 0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.988 -5.374 -0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.057 -5.417 0.863 1.00 0.00 H new ATOM 228 N HIS A 19 4.715 -6.686 1.134 1.00 0.00 N ATOM 229 CA HIS A 19 3.818 -7.439 2.068 1.00 0.00 C ATOM 230 C HIS A 19 2.668 -8.082 1.266 1.00 0.00 C ATOM 231 O HIS A 19 2.449 -9.278 1.316 1.00 0.00 O ATOM 232 CB HIS A 19 3.277 -6.449 3.117 1.00 0.00 C ATOM 233 CG HIS A 19 2.466 -7.214 4.170 1.00 0.00 C ATOM 234 ND1 HIS A 19 2.943 -8.185 4.905 1.00 0.00 N ATOM 235 CD2 HIS A 19 1.139 -7.061 4.558 1.00 0.00 C ATOM 236 CE1 HIS A 19 2.030 -8.642 5.707 1.00 0.00 C ATOM 237 NE2 HIS A 19 0.947 -7.957 5.492 1.00 0.00 N ATOM 0 H HIS A 19 4.943 -5.738 1.433 1.00 0.00 H new ATOM 0 HA HIS A 19 4.363 -8.236 2.574 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.102 -5.919 3.592 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.651 -5.698 2.635 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.421 -6.354 4.171 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.149 -9.444 6.421 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.065 -8.099 5.985 1.00 0.00 H new ATOM 246 N CYS A 20 1.965 -7.247 0.543 1.00 0.00 N ATOM 247 CA CYS A 20 0.818 -7.712 -0.298 1.00 0.00 C ATOM 248 C CYS A 20 1.249 -8.829 -1.274 1.00 0.00 C ATOM 249 O CYS A 20 0.602 -9.850 -1.380 1.00 0.00 O ATOM 250 CB CYS A 20 0.285 -6.480 -1.036 1.00 0.00 C ATOM 251 SG CYS A 20 -0.301 -5.139 0.024 1.00 0.00 S ATOM 0 H CYS A 20 2.141 -6.243 0.499 1.00 0.00 H new ATOM 0 HA CYS A 20 0.036 -8.152 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.074 -6.093 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.533 -6.792 -1.686 1.00 0.00 H new ATOM 256 N LEU A 21 2.332 -8.599 -1.970 1.00 0.00 N ATOM 257 CA LEU A 21 2.878 -9.589 -2.952 1.00 0.00 C ATOM 258 C LEU A 21 2.946 -10.984 -2.316 1.00 0.00 C ATOM 259 O LEU A 21 2.418 -11.919 -2.887 1.00 0.00 O ATOM 260 CB LEU A 21 4.279 -9.075 -3.416 1.00 0.00 C ATOM 261 CG LEU A 21 4.068 -7.865 -4.388 1.00 0.00 C ATOM 262 CD1 LEU A 21 5.382 -7.073 -4.555 1.00 0.00 C ATOM 263 CD2 LEU A 21 3.676 -8.393 -5.792 1.00 0.00 C ATOM 0 H LEU A 21 2.878 -7.741 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 21 2.229 -9.680 -3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.875 -8.770 -2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.828 -9.872 -3.917 1.00 0.00 H new ATOM 0 HG LEU A 21 3.289 -7.228 -3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.218 -6.236 -5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.705 -6.696 -3.585 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.151 -7.727 -4.965 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.529 -7.552 -6.469 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.471 -9.033 -6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.752 -8.967 -5.720 1.00 0.00 H new ATOM 275 N LEU A 22 3.585 -11.092 -1.172 1.00 0.00 N ATOM 276 CA LEU A 22 3.682 -12.428 -0.484 1.00 0.00 C ATOM 277 C LEU A 22 2.286 -13.075 -0.417 1.00 0.00 C ATOM 278 O LEU A 22 2.101 -14.183 -0.880 1.00 0.00 O ATOM 279 CB LEU A 22 4.218 -12.285 0.970 1.00 0.00 C ATOM 280 CG LEU A 22 5.770 -12.197 1.030 1.00 0.00 C ATOM 281 CD1 LEU A 22 6.299 -10.893 0.405 1.00 0.00 C ATOM 282 CD2 LEU A 22 6.212 -12.254 2.509 1.00 0.00 C ATOM 0 H LEU A 22 4.041 -10.320 -0.686 1.00 0.00 H new ATOM 0 HA LEU A 22 4.373 -13.045 -1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.789 -11.392 1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.883 -13.137 1.562 1.00 0.00 H new ATOM 0 HG LEU A 22 6.178 -13.032 0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.387 -10.874 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.996 -10.842 -0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.889 -10.039 0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.299 -12.193 2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.773 -11.418 3.053 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.877 -13.191 2.953 1.00 0.00 H new ATOM 294 N ARG A 23 1.359 -12.348 0.168 1.00 0.00 N ATOM 295 CA ARG A 23 -0.060 -12.837 0.309 1.00 0.00 C ATOM 296 C ARG A 23 -0.554 -13.372 -1.047 1.00 0.00 C ATOM 297 O ARG A 23 -1.078 -14.463 -1.151 1.00 0.00 O ATOM 298 CB ARG A 23 -0.984 -11.675 0.762 1.00 0.00 C ATOM 299 CG ARG A 23 -0.459 -11.041 2.072 1.00 0.00 C ATOM 300 CD ARG A 23 -1.409 -9.918 2.536 1.00 0.00 C ATOM 301 NE ARG A 23 -2.705 -10.530 2.968 1.00 0.00 N ATOM 302 CZ ARG A 23 -3.104 -10.392 4.201 1.00 0.00 C ATOM 303 NH1 ARG A 23 -2.654 -11.225 5.097 1.00 0.00 N ATOM 304 NH2 ARG A 23 -3.933 -9.429 4.485 1.00 0.00 N ATOM 0 H ARG A 23 1.526 -11.422 0.561 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.087 -13.631 1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.035 -10.917 -0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.998 -12.047 0.912 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.379 -11.803 2.847 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.542 -10.639 1.915 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.962 -9.361 3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.578 -9.208 1.726 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.273 -11.052 2.301 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.005 -11.964 4.826 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.951 -11.138 6.069 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.257 -8.801 3.749 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.259 -9.302 5.443 1.00 0.00 H new ATOM 318 N GLY A 24 -0.349 -12.539 -2.035 1.00 0.00 N ATOM 319 CA GLY A 24 -0.739 -12.839 -3.447 1.00 0.00 C ATOM 320 C GLY A 24 -1.530 -11.685 -4.073 1.00 0.00 C ATOM 321 O GLY A 24 -2.505 -11.900 -4.767 1.00 0.00 O ATOM 0 H GLY A 24 0.091 -11.626 -1.915 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.156 -13.030 -4.039 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.339 -13.748 -3.474 1.00 0.00 H new ATOM 325 N ASN A 25 -1.074 -10.491 -3.798 1.00 0.00 N ATOM 326 CA ASN A 25 -1.707 -9.234 -4.320 1.00 0.00 C ATOM 327 C ASN A 25 -0.604 -8.448 -5.061 1.00 0.00 C ATOM 328 O ASN A 25 0.533 -8.871 -5.063 1.00 0.00 O ATOM 329 CB ASN A 25 -2.250 -8.420 -3.129 1.00 0.00 C ATOM 330 CG ASN A 25 -3.450 -9.077 -2.419 1.00 0.00 C ATOM 331 OD1 ASN A 25 -3.977 -8.535 -1.469 1.00 0.00 O ATOM 332 ND2 ASN A 25 -3.931 -10.223 -2.808 1.00 0.00 N ATOM 0 H ASN A 25 -0.257 -10.326 -3.210 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.535 -9.445 -4.997 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.448 -8.274 -2.406 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.545 -7.432 -3.481 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.725 -10.636 -2.318 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.514 -10.708 -3.603 1.00 0.00 H new ATOM 339 N ARG A 26 -0.941 -7.339 -5.673 1.00 0.00 N ATOM 340 CA ARG A 26 0.081 -6.525 -6.414 1.00 0.00 C ATOM 341 C ARG A 26 -0.136 -5.009 -6.235 1.00 0.00 C ATOM 342 O ARG A 26 0.039 -4.239 -7.161 1.00 0.00 O ATOM 343 CB ARG A 26 0.036 -6.916 -7.945 1.00 0.00 C ATOM 344 CG ARG A 26 -1.412 -7.072 -8.493 1.00 0.00 C ATOM 345 CD ARG A 26 -1.861 -8.555 -8.372 1.00 0.00 C ATOM 346 NE ARG A 26 -3.241 -8.695 -8.934 1.00 0.00 N ATOM 347 CZ ARG A 26 -3.436 -9.314 -10.067 1.00 0.00 C ATOM 348 NH1 ARG A 26 -3.241 -10.599 -10.139 1.00 0.00 N ATOM 349 NH2 ARG A 26 -3.821 -8.608 -11.090 1.00 0.00 N ATOM 0 H ARG A 26 -1.887 -6.958 -5.693 1.00 0.00 H new ATOM 0 HA ARG A 26 1.064 -6.749 -5.999 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.557 -6.153 -8.524 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.576 -7.851 -8.091 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.093 -6.429 -7.936 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.453 -6.753 -9.535 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.168 -9.203 -8.909 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.846 -8.869 -7.328 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.035 -8.304 -8.428 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.938 -11.116 -9.314 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.391 -11.089 -11.021 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.961 -7.602 -10.992 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.982 -9.060 -11.990 1.00 0.00 H new ATOM 363 N GLY A 27 -0.510 -4.623 -5.040 1.00 0.00 N ATOM 364 CA GLY A 27 -0.752 -3.173 -4.738 1.00 0.00 C ATOM 365 C GLY A 27 -0.114 -2.755 -3.413 1.00 0.00 C ATOM 366 O GLY A 27 -0.030 -3.556 -2.504 1.00 0.00 O ATOM 0 H GLY A 27 -0.660 -5.254 -4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.348 -2.561 -5.545 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.825 -2.984 -4.701 1.00 0.00 H new ATOM 370 N GLY A 28 0.314 -1.516 -3.334 1.00 0.00 N ATOM 371 CA GLY A 28 0.953 -1.008 -2.076 1.00 0.00 C ATOM 372 C GLY A 28 0.643 0.467 -1.759 1.00 0.00 C ATOM 373 O GLY A 28 1.529 1.298 -1.836 1.00 0.00 O ATOM 0 H GLY A 28 0.248 -0.833 -4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.623 -1.624 -1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.033 -1.131 -2.156 1.00 0.00 H new ATOM 377 N TYR A 29 -0.587 0.754 -1.411 1.00 0.00 N ATOM 378 CA TYR A 29 -1.000 2.165 -1.077 1.00 0.00 C ATOM 379 C TYR A 29 -1.681 2.120 0.300 1.00 0.00 C ATOM 380 O TYR A 29 -1.727 1.068 0.903 1.00 0.00 O ATOM 381 CB TYR A 29 -2.002 2.714 -2.143 1.00 0.00 C ATOM 382 CG TYR A 29 -3.389 2.053 -2.020 1.00 0.00 C ATOM 383 CD1 TYR A 29 -3.569 0.702 -2.255 1.00 0.00 C ATOM 384 CD2 TYR A 29 -4.484 2.821 -1.666 1.00 0.00 C ATOM 385 CE1 TYR A 29 -4.816 0.131 -2.134 1.00 0.00 C ATOM 386 CE2 TYR A 29 -5.730 2.246 -1.548 1.00 0.00 C ATOM 387 CZ TYR A 29 -5.905 0.899 -1.782 1.00 0.00 C ATOM 388 OH TYR A 29 -7.152 0.322 -1.664 1.00 0.00 O ATOM 0 H TYR A 29 -1.337 0.066 -1.341 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.131 2.823 -1.069 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.102 3.793 -2.026 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.603 2.538 -3.142 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.725 0.090 -2.536 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.361 3.878 -1.481 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.942 -0.926 -2.316 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.577 2.856 -1.270 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.806 1.006 -1.408 1.00 0.00 H new ATOM 398 N CYS A 30 -2.193 3.227 0.776 1.00 0.00 N ATOM 399 CA CYS A 30 -2.869 3.225 2.115 1.00 0.00 C ATOM 400 C CYS A 30 -4.287 3.818 2.054 1.00 0.00 C ATOM 401 O CYS A 30 -4.690 4.361 1.043 1.00 0.00 O ATOM 402 CB CYS A 30 -1.947 4.004 3.093 1.00 0.00 C ATOM 403 SG CYS A 30 -0.795 5.193 2.370 1.00 0.00 S ATOM 0 H CYS A 30 -2.174 4.129 0.300 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.010 2.202 2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.580 4.536 3.803 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.369 3.277 3.664 1.00 0.00 H new ATOM 408 N ASN A 31 -4.998 3.682 3.148 1.00 0.00 N ATOM 409 CA ASN A 31 -6.399 4.213 3.237 1.00 0.00 C ATOM 410 C ASN A 31 -6.614 5.052 4.511 1.00 0.00 C ATOM 411 O ASN A 31 -5.922 4.857 5.491 1.00 0.00 O ATOM 412 CB ASN A 31 -7.380 3.017 3.212 1.00 0.00 C ATOM 413 CG ASN A 31 -7.210 2.141 4.457 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.617 2.481 5.549 1.00 0.00 O ATOM 415 ND2 ASN A 31 -6.610 0.998 4.342 1.00 0.00 N ATOM 0 H ASN A 31 -4.664 3.220 3.994 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.580 4.871 2.387 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.405 3.384 3.158 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.208 2.420 2.317 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.487 0.402 5.161 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.261 0.694 3.433 1.00 0.00 H new ATOM 422 N GLY A 32 -7.583 5.935 4.410 1.00 0.00 N ATOM 423 CA GLY A 32 -8.012 6.889 5.493 1.00 0.00 C ATOM 424 C GLY A 32 -7.173 6.913 6.780 1.00 0.00 C ATOM 425 O GLY A 32 -6.333 7.778 6.930 1.00 0.00 O ATOM 0 H GLY A 32 -8.132 6.038 3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.017 7.895 5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.041 6.651 5.765 1.00 0.00 H new ATOM 429 N LYS A 33 -7.439 5.972 7.657 1.00 0.00 N ATOM 430 CA LYS A 33 -6.707 5.851 8.970 1.00 0.00 C ATOM 431 C LYS A 33 -5.227 6.260 8.892 1.00 0.00 C ATOM 432 O LYS A 33 -4.711 6.971 9.732 1.00 0.00 O ATOM 433 CB LYS A 33 -6.740 4.386 9.503 1.00 0.00 C ATOM 434 CG LYS A 33 -8.186 3.851 9.675 1.00 0.00 C ATOM 435 CD LYS A 33 -8.682 3.155 8.380 1.00 0.00 C ATOM 436 CE LYS A 33 -8.482 1.616 8.439 1.00 0.00 C ATOM 437 NZ LYS A 33 -7.064 1.241 8.728 1.00 0.00 N ATOM 0 H LYS A 33 -8.155 5.259 7.516 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.232 6.534 9.637 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.196 3.740 8.814 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.222 4.339 10.461 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.220 3.146 10.506 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.854 4.674 9.928 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.738 3.379 8.229 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.145 3.559 7.522 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.131 1.196 9.208 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.786 1.175 7.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.933 0.223 8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.429 1.780 8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.843 1.458 9.721 1.00 0.00 H new ATOM 451 N GLY A 34 -4.615 5.767 7.848 1.00 0.00 N ATOM 452 CA GLY A 34 -3.177 6.008 7.551 1.00 0.00 C ATOM 453 C GLY A 34 -2.497 4.645 7.705 1.00 0.00 C ATOM 454 O GLY A 34 -1.426 4.542 8.267 1.00 0.00 O ATOM 0 H GLY A 34 -5.081 5.178 7.157 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.044 6.402 6.543 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.751 6.740 8.238 1.00 0.00 H new ATOM 458 N VAL A 35 -3.166 3.639 7.190 1.00 0.00 N ATOM 459 CA VAL A 35 -2.656 2.228 7.250 1.00 0.00 C ATOM 460 C VAL A 35 -2.581 1.702 5.809 1.00 0.00 C ATOM 461 O VAL A 35 -3.235 2.246 4.942 1.00 0.00 O ATOM 462 CB VAL A 35 -3.643 1.382 8.108 1.00 0.00 C ATOM 463 CG1 VAL A 35 -3.109 -0.062 8.296 1.00 0.00 C ATOM 464 CG2 VAL A 35 -3.812 2.029 9.504 1.00 0.00 C ATOM 0 H VAL A 35 -4.065 3.739 6.719 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.668 2.170 7.707 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.600 1.349 7.588 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.814 -0.635 8.898 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.994 -0.537 7.322 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.143 -0.030 8.800 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.503 1.433 10.100 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.845 2.071 10.005 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.207 3.039 9.392 1.00 0.00 H new ATOM 474 N CYS A 36 -1.817 0.660 5.602 1.00 0.00 N ATOM 475 CA CYS A 36 -1.664 0.070 4.231 1.00 0.00 C ATOM 476 C CYS A 36 -2.769 -0.918 3.827 1.00 0.00 C ATOM 477 O CYS A 36 -3.297 -1.660 4.635 1.00 0.00 O ATOM 478 CB CYS A 36 -0.275 -0.627 4.175 1.00 0.00 C ATOM 479 SG CYS A 36 0.054 -1.891 2.917 1.00 0.00 S ATOM 0 H CYS A 36 -1.285 0.185 6.331 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.748 0.886 3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.475 0.154 4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.103 -1.086 5.149 1.00 0.00 H new ATOM 484 N VAL A 37 -3.060 -0.862 2.553 1.00 0.00 N ATOM 485 CA VAL A 37 -4.092 -1.711 1.880 1.00 0.00 C ATOM 486 C VAL A 37 -3.435 -2.318 0.641 1.00 0.00 C ATOM 487 O VAL A 37 -2.478 -1.784 0.107 1.00 0.00 O ATOM 488 CB VAL A 37 -5.330 -0.860 1.426 1.00 0.00 C ATOM 489 CG1 VAL A 37 -6.545 -1.171 2.326 1.00 0.00 C ATOM 490 CG2 VAL A 37 -5.022 0.653 1.436 1.00 0.00 C ATOM 0 H VAL A 37 -2.593 -0.220 1.913 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.446 -2.473 2.575 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.565 -1.136 0.398 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -7.399 -0.576 2.003 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.792 -2.230 2.251 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.303 -0.927 3.361 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -5.905 1.206 1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -4.747 0.962 2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.197 0.861 0.755 1.00 0.00 H new ATOM 500 N CYS A 38 -3.992 -3.419 0.214 1.00 0.00 N ATOM 501 CA CYS A 38 -3.452 -4.119 -0.984 1.00 0.00 C ATOM 502 C CYS A 38 -4.461 -4.037 -2.129 1.00 0.00 C ATOM 503 O CYS A 38 -5.634 -3.795 -1.912 1.00 0.00 O ATOM 504 CB CYS A 38 -3.190 -5.572 -0.612 1.00 0.00 C ATOM 505 SG CYS A 38 -2.039 -5.860 0.753 1.00 0.00 S ATOM 0 H CYS A 38 -4.801 -3.865 0.646 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.524 -3.650 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.143 -6.037 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.809 -6.087 -1.494 1.00 0.00 H new ATOM 510 N ARG A 39 -3.954 -4.239 -3.318 1.00 0.00 N ATOM 511 CA ARG A 39 -4.813 -4.194 -4.539 1.00 0.00 C ATOM 512 C ARG A 39 -4.429 -5.250 -5.567 1.00 0.00 C ATOM 513 O ARG A 39 -3.443 -5.947 -5.429 1.00 0.00 O ATOM 514 CB ARG A 39 -4.707 -2.778 -5.169 1.00 0.00 C ATOM 515 CG ARG A 39 -5.953 -1.966 -4.829 1.00 0.00 C ATOM 516 CD ARG A 39 -7.179 -2.452 -5.665 1.00 0.00 C ATOM 517 NE ARG A 39 -8.421 -1.701 -5.273 1.00 0.00 N ATOM 518 CZ ARG A 39 -8.399 -0.841 -4.292 1.00 0.00 C ATOM 519 NH1 ARG A 39 -7.898 0.342 -4.506 1.00 0.00 N ATOM 520 NH2 ARG A 39 -8.872 -1.202 -3.134 1.00 0.00 N ATOM 0 H ARG A 39 -2.969 -4.436 -3.497 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.838 -4.409 -4.238 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.818 -2.270 -4.796 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.598 -2.858 -6.251 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.173 -2.058 -3.765 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.769 -0.910 -5.026 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.981 -2.308 -6.727 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.330 -3.520 -5.511 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.291 -1.866 -5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.532 0.582 -5.427 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.872 1.029 -3.752 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.250 -2.141 -3.008 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.865 -0.546 -2.353 1.00 0.00 H new ATOM 534 N ASN A 40 -5.249 -5.318 -6.579 1.00 0.00 N ATOM 535 CA ASN A 40 -5.045 -6.282 -7.693 1.00 0.00 C ATOM 536 C ASN A 40 -5.026 -5.539 -9.036 1.00 0.00 C ATOM 537 O ASN A 40 -4.301 -6.014 -9.893 1.00 0.00 O ATOM 538 CB ASN A 40 -6.180 -7.339 -7.666 1.00 0.00 C ATOM 539 CG ASN A 40 -7.555 -6.693 -7.436 1.00 0.00 C ATOM 540 OD1 ASN A 40 -8.068 -5.951 -8.248 1.00 0.00 O ATOM 541 ND2 ASN A 40 -8.191 -6.948 -6.327 1.00 0.00 N ATOM 542 OXT ASN A 40 -5.734 -4.550 -9.134 1.00 0.00 O ATOM 0 H ASN A 40 -6.075 -4.728 -6.681 1.00 0.00 H new ATOM 0 HA ASN A 40 -4.086 -6.787 -7.572 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.189 -7.887 -8.608 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -5.983 -8.065 -6.877 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.104 -6.526 -6.154 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -7.776 -7.569 -5.632 1.00 0.00 H new TER 549 ASN A 40