USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 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 180:sc= 0.767 USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -2.43! C(o=-2.7!,f=-1.7!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0452 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 92:sc= 0.185 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.399 F(o=-2.1,f=-0.4) USER MOD Single : A 13 HIS : no HD1:sc= -0.386 K(o=-0.39,f=-2) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -4.54! C(o=-4.5!,f=-7.3!) USER MOD Single : A 25 ASN : amide:sc= -5.89! C(o=-5.9!,f=-6.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.775 K(o=-0.78,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.123 0.849 -6.345 1.00 1.00 N ATOM 2 CA ALA A 1 1.112 1.751 -5.740 1.00 1.00 C ATOM 3 C ALA A 1 1.791 2.746 -4.802 1.00 1.00 C ATOM 4 O ALA A 1 1.570 2.726 -3.611 1.00 1.00 O ATOM 5 CB ALA A 1 0.103 0.929 -4.922 1.00 1.00 C ATOM 0 H1 ALA A 1 1.651 0.176 -6.982 1.00 1.00 H new ATOM 0 H2 ALA A 1 2.811 1.411 -6.885 1.00 1.00 H new ATOM 0 H3 ALA A 1 2.616 0.327 -5.593 1.00 1.00 H new ATOM 0 HA ALA A 1 0.602 2.284 -6.542 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -0.637 1.596 -4.480 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -0.397 0.214 -5.575 1.00 1.00 H new ATOM 0 HB3 ALA A 1 0.627 0.393 -4.130 1.00 1.00 H new ATOM 13 N THR A 2 2.606 3.601 -5.356 1.00 1.00 N ATOM 14 CA THR A 2 3.302 4.596 -4.499 1.00 1.00 C ATOM 15 C THR A 2 2.316 5.621 -3.944 1.00 1.00 C ATOM 16 O THR A 2 1.119 5.431 -4.023 1.00 1.00 O ATOM 17 CB THR A 2 4.346 5.320 -5.350 1.00 1.00 C ATOM 18 OG1 THR A 2 3.698 5.601 -6.577 1.00 1.00 O ATOM 19 CG2 THR A 2 5.494 4.373 -5.726 1.00 1.00 C ATOM 0 H THR A 2 2.817 3.653 -6.353 1.00 1.00 H new ATOM 0 HA THR A 2 3.771 4.079 -3.662 1.00 1.00 H new ATOM 0 HB THR A 2 4.728 6.187 -4.810 1.00 1.00 H new ATOM 0 HG1 THR A 2 4.317 6.071 -7.174 1.00 1.00 H new ATOM 0 HG21 THR A 2 6.225 4.909 -6.331 1.00 1.00 H new ATOM 0 HG22 THR A 2 5.974 4.005 -4.819 1.00 1.00 H new ATOM 0 HG23 THR A 2 5.100 3.531 -6.295 1.00 1.00 H new ATOM 27 N CYS A 3 2.844 6.688 -3.393 1.00 1.00 N ATOM 28 CA CYS A 3 1.965 7.748 -2.823 1.00 1.00 C ATOM 29 C CYS A 3 2.245 9.093 -3.484 1.00 1.00 C ATOM 30 O CYS A 3 1.492 10.033 -3.331 1.00 1.00 O ATOM 31 CB CYS A 3 2.264 7.869 -1.323 1.00 1.00 C ATOM 32 SG CYS A 3 1.094 7.100 -0.174 1.00 1.00 S ATOM 0 H CYS A 3 3.845 6.867 -3.315 1.00 1.00 H new ATOM 0 HA CYS A 3 0.923 7.479 -2.997 1.00 1.00 H new ATOM 0 HB2 CYS A 3 3.248 7.438 -1.140 1.00 1.00 H new ATOM 0 HB3 CYS A 3 2.330 8.929 -1.077 1.00 1.00 H new ATOM 37 N ASP A 4 3.327 9.154 -4.213 1.00 1.00 N ATOM 38 CA ASP A 4 3.682 10.427 -4.900 1.00 1.00 C ATOM 39 C ASP A 4 3.672 11.597 -3.917 1.00 1.00 C ATOM 40 O ASP A 4 3.301 11.447 -2.769 1.00 1.00 O ATOM 41 CB ASP A 4 2.646 10.695 -6.003 1.00 1.00 C ATOM 42 CG ASP A 4 3.167 10.138 -7.330 1.00 1.00 C ATOM 43 OD1 ASP A 4 3.107 8.926 -7.468 1.00 1.00 O ATOM 44 OD2 ASP A 4 3.597 10.953 -8.128 1.00 1.00 O ATOM 0 H ASP A 4 3.976 8.382 -4.361 1.00 1.00 H new ATOM 0 HA ASP A 4 4.683 10.334 -5.321 1.00 1.00 H new ATOM 0 HB2 ASP A 4 1.695 10.227 -5.747 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.461 11.765 -6.092 1.00 1.00 H new ATOM 50 N LEU A 5 4.081 12.748 -4.386 1.00 1.00 N ATOM 51 CA LEU A 5 4.102 13.938 -3.495 1.00 1.00 C ATOM 52 C LEU A 5 2.682 14.365 -3.136 1.00 1.00 C ATOM 53 O LEU A 5 2.480 15.374 -2.489 1.00 1.00 O ATOM 54 CB LEU A 5 4.786 15.102 -4.243 1.00 1.00 C ATOM 55 CG LEU A 5 6.123 15.464 -3.574 1.00 1.00 C ATOM 56 CD1 LEU A 5 7.176 14.421 -3.955 1.00 1.00 C ATOM 57 CD2 LEU A 5 6.573 16.837 -4.076 1.00 1.00 C ATOM 0 H LEU A 5 4.399 12.911 -5.341 1.00 1.00 H new ATOM 0 HA LEU A 5 4.642 13.687 -2.582 1.00 1.00 H new ATOM 0 HB2 LEU A 5 4.957 14.823 -5.283 1.00 1.00 H new ATOM 0 HB3 LEU A 5 4.130 15.972 -4.251 1.00 1.00 H new ATOM 0 HG LEU A 5 6.002 15.485 -2.491 1.00 1.00 H new ATOM 0 HD11 LEU A 5 8.126 14.673 -3.483 1.00 1.00 H new ATOM 0 HD12 LEU A 5 6.853 13.437 -3.616 1.00 1.00 H new ATOM 0 HD13 LEU A 5 7.301 14.409 -5.038 1.00 1.00 H new ATOM 0 HD21 LEU A 5 7.520 17.103 -3.607 1.00 1.00 H new ATOM 0 HD22 LEU A 5 6.700 16.805 -5.158 1.00 1.00 H new ATOM 0 HD23 LEU A 5 5.820 17.583 -3.821 1.00 1.00 H new ATOM 69 N LEU A 6 1.724 13.594 -3.568 1.00 1.00 N ATOM 70 CA LEU A 6 0.312 13.945 -3.263 1.00 1.00 C ATOM 71 C LEU A 6 -0.029 13.600 -1.814 1.00 1.00 C ATOM 72 O LEU A 6 -1.177 13.392 -1.475 1.00 1.00 O ATOM 73 CB LEU A 6 -0.603 13.134 -4.203 1.00 1.00 C ATOM 74 CG LEU A 6 -1.524 14.081 -4.985 1.00 1.00 C ATOM 75 CD1 LEU A 6 -2.195 13.305 -6.122 1.00 1.00 C ATOM 76 CD2 LEU A 6 -2.603 14.626 -4.047 1.00 1.00 C ATOM 0 H LEU A 6 1.857 12.743 -4.115 1.00 1.00 H new ATOM 0 HA LEU A 6 0.167 15.016 -3.408 1.00 1.00 H new ATOM 0 HB2 LEU A 6 0.001 12.547 -4.895 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -1.200 12.429 -3.624 1.00 1.00 H new ATOM 0 HG LEU A 6 -0.940 14.906 -5.393 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.851 13.973 -6.681 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.432 12.904 -6.789 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -2.781 12.485 -5.707 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.259 15.299 -4.599 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.187 13.798 -3.645 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.132 15.169 -3.228 1.00 1.00 H new ATOM 88 N SER A 7 0.978 13.544 -0.988 1.00 1.00 N ATOM 89 CA SER A 7 0.730 13.217 0.441 1.00 1.00 C ATOM 90 C SER A 7 0.031 14.376 1.142 1.00 1.00 C ATOM 91 O SER A 7 0.635 15.394 1.420 1.00 1.00 O ATOM 92 CB SER A 7 2.083 12.971 1.121 1.00 1.00 C ATOM 93 OG SER A 7 2.292 11.573 0.989 1.00 1.00 O ATOM 0 H SER A 7 1.953 13.709 -1.238 1.00 1.00 H new ATOM 0 HA SER A 7 0.094 12.334 0.503 1.00 1.00 H new ATOM 0 HB2 SER A 7 2.879 13.540 0.640 1.00 1.00 H new ATOM 0 HB3 SER A 7 2.063 13.273 2.168 1.00 1.00 H new ATOM 0 HG SER A 7 3.147 11.330 1.401 1.00 1.00 H new ATOM 99 N GLY A 8 -1.235 14.206 1.419 1.00 1.00 N ATOM 100 CA GLY A 8 -1.985 15.296 2.104 1.00 1.00 C ATOM 101 C GLY A 8 -3.141 14.726 2.928 1.00 1.00 C ATOM 102 O GLY A 8 -3.116 13.579 3.333 1.00 1.00 O ATOM 0 H GLY A 8 -1.776 13.369 1.203 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -1.311 15.855 2.753 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -2.371 15.998 1.365 1.00 1.00 H new ATOM 106 N THR A 9 -4.130 15.545 3.166 1.00 1.00 N ATOM 107 CA THR A 9 -5.292 15.084 3.954 1.00 1.00 C ATOM 108 C THR A 9 -5.901 13.822 3.348 1.00 1.00 C ATOM 109 O THR A 9 -6.698 13.153 3.978 1.00 1.00 O ATOM 110 CB THR A 9 -6.347 16.194 3.943 1.00 1.00 C ATOM 111 OG1 THR A 9 -5.653 17.363 3.545 1.00 1.00 O ATOM 112 CG2 THR A 9 -6.828 16.497 5.368 1.00 1.00 C ATOM 0 H THR A 9 -4.177 16.512 2.846 1.00 1.00 H new ATOM 0 HA THR A 9 -4.966 14.856 4.969 1.00 1.00 H new ATOM 0 HB THR A 9 -7.185 15.905 3.309 1.00 1.00 H new ATOM 0 HG1 THR A 9 -5.708 17.460 2.571 1.00 1.00 H new ATOM 0 HG21 THR A 9 -7.577 17.288 5.339 1.00 1.00 H new ATOM 0 HG22 THR A 9 -7.266 15.599 5.803 1.00 1.00 H new ATOM 0 HG23 THR A 9 -5.983 16.820 5.976 1.00 1.00 H new ATOM 120 N GLY A 10 -5.508 13.521 2.134 1.00 1.00 N ATOM 121 CA GLY A 10 -6.050 12.304 1.456 1.00 1.00 C ATOM 122 C GLY A 10 -4.966 11.230 1.323 1.00 1.00 C ATOM 123 O GLY A 10 -4.595 10.853 0.230 1.00 1.00 O ATOM 0 H GLY A 10 -4.839 14.063 1.587 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -6.892 11.909 2.025 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.429 12.570 0.469 1.00 1.00 H new ATOM 127 N ILE A 11 -4.481 10.760 2.438 1.00 1.00 N ATOM 128 CA ILE A 11 -3.431 9.721 2.401 1.00 1.00 C ATOM 129 C ILE A 11 -3.835 8.557 1.493 1.00 1.00 C ATOM 130 O ILE A 11 -4.888 8.576 0.890 1.00 1.00 O ATOM 131 CB ILE A 11 -3.242 9.194 3.825 1.00 1.00 C ATOM 132 CG1 ILE A 11 -4.488 8.425 4.265 1.00 1.00 C ATOM 133 CG2 ILE A 11 -3.051 10.393 4.766 1.00 1.00 C ATOM 134 CD1 ILE A 11 -4.413 8.162 5.773 1.00 1.00 C ATOM 0 H ILE A 11 -4.770 11.054 3.371 1.00 1.00 H new ATOM 0 HA ILE A 11 -2.511 10.155 2.009 1.00 1.00 H new ATOM 0 HB ILE A 11 -2.376 8.533 3.857 1.00 1.00 H new ATOM 0 HG12 ILE A 11 -5.385 8.997 4.028 1.00 1.00 H new ATOM 0 HG13 ILE A 11 -4.558 7.482 3.723 1.00 1.00 H new ATOM 0 HG21 ILE A 11 -2.915 10.036 5.787 1.00 1.00 H new ATOM 0 HG22 ILE A 11 -2.172 10.960 4.459 1.00 1.00 H new ATOM 0 HG23 ILE A 11 -3.931 11.035 4.721 1.00 1.00 H new ATOM 0 HD11 ILE A 11 -5.300 7.614 6.091 1.00 1.00 H new ATOM 0 HD12 ILE A 11 -3.523 7.573 5.996 1.00 1.00 H new ATOM 0 HD13 ILE A 11 -4.363 9.112 6.306 1.00 1.00 H new ATOM 146 N ASN A 12 -2.979 7.571 1.414 1.00 1.00 N ATOM 147 CA ASN A 12 -3.289 6.395 0.559 1.00 1.00 C ATOM 148 C ASN A 12 -2.795 5.105 1.213 1.00 1.00 C ATOM 149 O ASN A 12 -1.683 4.677 0.975 1.00 1.00 O ATOM 150 CB ASN A 12 -2.575 6.565 -0.789 1.00 1.00 C ATOM 151 CG ASN A 12 -2.616 5.236 -1.552 1.00 1.00 C ATOM 152 OD1 ASN A 12 -3.720 4.540 -1.552 1.00 1.00 O flip ATOM 153 ND2 ASN A 12 -1.644 4.822 -2.153 1.00 1.00 N flip ATOM 0 H ASN A 12 -2.085 7.532 1.903 1.00 1.00 H new ATOM 0 HA ASN A 12 -4.369 6.332 0.424 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.057 7.349 -1.373 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -1.542 6.875 -0.631 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.779 5.362 -2.156 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -1.694 3.935 -2.654 1.00 1.00 H new ATOM 160 N HIS A 13 -3.639 4.517 2.027 1.00 1.00 N ATOM 161 CA HIS A 13 -3.256 3.250 2.719 1.00 1.00 C ATOM 162 C HIS A 13 -4.182 2.116 2.295 1.00 1.00 C ATOM 163 O HIS A 13 -3.823 0.959 2.353 1.00 1.00 O ATOM 164 CB HIS A 13 -3.410 3.457 4.236 1.00 1.00 C ATOM 165 CG HIS A 13 -2.258 4.315 4.761 1.00 1.00 C ATOM 166 ND1 HIS A 13 -1.239 4.644 4.098 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.079 4.887 6.008 1.00 1.00 C ATOM 168 CE1 HIS A 13 -0.448 5.359 4.800 1.00 1.00 C ATOM 169 NE2 HIS A 13 -0.909 5.561 6.029 1.00 1.00 N ATOM 0 H HIS A 13 -4.575 4.861 2.241 1.00 1.00 H new ATOM 0 HA HIS A 13 -2.229 2.995 2.459 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.363 3.940 4.452 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -3.419 2.493 4.745 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -2.768 4.807 6.836 1.00 1.00 H new ATOM 0 HE1 HIS A 13 0.489 5.754 4.436 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -0.488 6.090 6.793 1.00 1.00 H new ATOM 178 N SER A 14 -5.364 2.480 1.879 1.00 1.00 N ATOM 179 CA SER A 14 -6.343 1.460 1.449 1.00 1.00 C ATOM 180 C SER A 14 -5.814 0.603 0.299 1.00 1.00 C ATOM 181 O SER A 14 -5.629 -0.583 0.454 1.00 1.00 O ATOM 182 CB SER A 14 -7.610 2.190 0.982 1.00 1.00 C ATOM 183 OG SER A 14 -8.675 1.413 1.506 1.00 1.00 O ATOM 0 H SER A 14 -5.689 3.445 1.821 1.00 1.00 H new ATOM 0 HA SER A 14 -6.544 0.796 2.289 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.641 3.213 1.358 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.658 2.248 -0.105 1.00 1.00 H new ATOM 0 HG SER A 14 -9.531 1.817 1.251 1.00 1.00 H new ATOM 189 N ALA A 15 -5.594 1.222 -0.833 1.00 1.00 N ATOM 190 CA ALA A 15 -5.079 0.456 -2.008 1.00 1.00 C ATOM 191 C ALA A 15 -4.046 -0.587 -1.593 1.00 1.00 C ATOM 192 O ALA A 15 -4.302 -1.776 -1.657 1.00 1.00 O ATOM 193 CB ALA A 15 -4.414 1.444 -2.973 1.00 1.00 C ATOM 0 H ALA A 15 -5.747 2.217 -0.994 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.916 -0.061 -2.477 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -4.031 0.905 -3.839 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -5.146 2.182 -3.300 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.591 1.949 -2.467 1.00 1.00 H new ATOM 199 N CYS A 16 -2.895 -0.129 -1.182 1.00 1.00 N ATOM 200 CA CYS A 16 -1.846 -1.089 -0.765 1.00 1.00 C ATOM 201 C CYS A 16 -2.399 -2.072 0.262 1.00 1.00 C ATOM 202 O CYS A 16 -2.064 -3.243 0.246 1.00 1.00 O ATOM 203 CB CYS A 16 -0.687 -0.307 -0.130 1.00 1.00 C ATOM 204 SG CYS A 16 0.992 -0.731 -0.666 1.00 1.00 S ATOM 0 H CYS A 16 -2.642 0.857 -1.119 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.504 -1.645 -1.638 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.847 0.753 -0.327 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.741 -0.442 0.950 1.00 1.00 H new ATOM 209 N ALA A 17 -3.252 -1.585 1.130 1.00 1.00 N ATOM 210 CA ALA A 17 -3.825 -2.485 2.157 1.00 1.00 C ATOM 211 C ALA A 17 -4.917 -3.366 1.561 1.00 1.00 C ATOM 212 O ALA A 17 -5.304 -4.361 2.145 1.00 1.00 O ATOM 213 CB ALA A 17 -4.436 -1.628 3.274 1.00 1.00 C ATOM 0 H ALA A 17 -3.568 -0.616 1.166 1.00 1.00 H new ATOM 0 HA ALA A 17 -3.033 -3.125 2.545 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.863 -2.277 4.039 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.661 -1.004 3.719 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -5.219 -0.993 2.859 1.00 1.00 H new ATOM 219 N ALA A 18 -5.388 -2.991 0.405 1.00 1.00 N ATOM 220 CA ALA A 18 -6.453 -3.794 -0.236 1.00 1.00 C ATOM 221 C ALA A 18 -5.882 -5.081 -0.779 1.00 1.00 C ATOM 222 O ALA A 18 -6.286 -6.162 -0.383 1.00 1.00 O ATOM 223 CB ALA A 18 -7.046 -2.984 -1.398 1.00 1.00 C ATOM 0 H ALA A 18 -5.082 -2.170 -0.116 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.221 -4.028 0.501 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.833 -3.563 -1.881 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.463 -2.052 -1.016 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.263 -2.761 -2.123 1.00 1.00 H new ATOM 229 N HIS A 19 -4.959 -4.961 -1.680 1.00 1.00 N ATOM 230 CA HIS A 19 -4.375 -6.187 -2.226 1.00 1.00 C ATOM 231 C HIS A 19 -3.793 -6.992 -1.086 1.00 1.00 C ATOM 232 O HIS A 19 -4.108 -8.146 -0.933 1.00 1.00 O ATOM 233 CB HIS A 19 -3.260 -5.842 -3.219 1.00 1.00 C ATOM 234 CG HIS A 19 -3.290 -4.352 -3.530 1.00 1.00 C ATOM 235 ND1 HIS A 19 -4.266 -3.730 -4.022 1.00 1.00 N ATOM 236 CD2 HIS A 19 -2.305 -3.409 -3.359 1.00 1.00 C ATOM 237 CE1 HIS A 19 -3.989 -2.497 -4.174 1.00 1.00 C ATOM 238 NE2 HIS A 19 -2.758 -2.207 -3.775 1.00 1.00 N ATOM 0 H HIS A 19 -4.595 -4.083 -2.051 1.00 1.00 H new ATOM 0 HA HIS A 19 -5.145 -6.759 -2.743 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -2.291 -6.116 -2.802 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.387 -6.417 -4.136 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.322 -3.600 -2.955 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -4.677 -1.771 -4.581 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -2.277 -1.307 -3.781 1.00 1.00 H new ATOM 247 N CYS A 20 -3.002 -6.334 -0.259 1.00 1.00 N ATOM 248 CA CYS A 20 -2.379 -7.037 0.891 1.00 1.00 C ATOM 249 C CYS A 20 -3.394 -7.958 1.531 1.00 1.00 C ATOM 250 O CYS A 20 -3.145 -9.128 1.741 1.00 1.00 O ATOM 251 CB CYS A 20 -1.981 -5.969 1.900 1.00 1.00 C ATOM 252 SG CYS A 20 -0.351 -5.212 1.715 1.00 1.00 S ATOM 0 H CYS A 20 -2.769 -5.344 -0.340 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.519 -7.624 0.568 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.727 -5.175 1.861 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -2.036 -6.410 2.895 1.00 1.00 H new ATOM 257 N LEU A 21 -4.552 -7.430 1.767 1.00 1.00 N ATOM 258 CA LEU A 21 -5.584 -8.268 2.393 1.00 1.00 C ATOM 259 C LEU A 21 -5.729 -9.546 1.597 1.00 1.00 C ATOM 260 O LEU A 21 -5.410 -10.623 2.072 1.00 1.00 O ATOM 261 CB LEU A 21 -6.921 -7.504 2.359 1.00 1.00 C ATOM 262 CG LEU A 21 -7.439 -7.304 3.789 1.00 1.00 C ATOM 263 CD1 LEU A 21 -8.580 -6.281 3.770 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.967 -8.639 4.322 1.00 1.00 C ATOM 0 H LEU A 21 -4.822 -6.469 1.556 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.308 -8.502 3.421 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.787 -6.538 1.872 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.653 -8.058 1.771 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.633 -6.945 4.429 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.953 -6.134 4.783 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -8.212 -5.333 3.377 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.387 -6.648 3.136 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.337 -8.504 5.338 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.778 -8.990 3.684 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -7.162 -9.374 4.323 1.00 1.00 H new ATOM 276 N LEU A 22 -6.146 -9.379 0.366 1.00 1.00 N ATOM 277 CA LEU A 22 -6.338 -10.560 -0.522 1.00 1.00 C ATOM 278 C LEU A 22 -5.010 -11.231 -0.876 1.00 1.00 C ATOM 279 O LEU A 22 -4.992 -12.342 -1.370 1.00 1.00 O ATOM 280 CB LEU A 22 -7.070 -10.084 -1.805 1.00 1.00 C ATOM 281 CG LEU A 22 -6.077 -9.829 -2.967 1.00 1.00 C ATOM 282 CD1 LEU A 22 -5.679 -11.145 -3.665 1.00 1.00 C ATOM 283 CD2 LEU A 22 -6.756 -8.921 -3.998 1.00 1.00 C ATOM 0 H LEU A 22 -6.360 -8.477 -0.059 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.933 -11.308 0.002 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -7.800 -10.835 -2.108 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -7.623 -9.169 -1.591 1.00 1.00 H new ATOM 0 HG LEU A 22 -5.179 -9.366 -2.558 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -4.982 -10.931 -4.475 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -5.204 -11.810 -2.944 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -6.569 -11.626 -4.070 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -6.070 -8.731 -4.824 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -7.654 -9.409 -4.377 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -7.028 -7.976 -3.528 1.00 1.00 H new ATOM 295 N ARG A 23 -3.918 -10.563 -0.604 1.00 1.00 N ATOM 296 CA ARG A 23 -2.609 -11.154 -0.916 1.00 1.00 C ATOM 297 C ARG A 23 -2.225 -12.095 0.217 1.00 1.00 C ATOM 298 O ARG A 23 -1.292 -12.868 0.111 1.00 1.00 O ATOM 299 CB ARG A 23 -1.594 -10.008 -1.000 1.00 1.00 C ATOM 300 CG ARG A 23 -0.721 -10.147 -2.252 1.00 1.00 C ATOM 301 CD ARG A 23 0.073 -11.454 -2.191 1.00 1.00 C ATOM 302 NE ARG A 23 1.319 -11.306 -2.999 1.00 1.00 N ATOM 303 CZ ARG A 23 2.278 -10.531 -2.566 1.00 1.00 C ATOM 304 NH1 ARG A 23 2.941 -10.885 -1.499 1.00 1.00 N ATOM 305 NH2 ARG A 23 2.546 -9.433 -3.218 1.00 1.00 N ATOM 0 H ARG A 23 -3.889 -9.636 -0.180 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.634 -11.707 -1.855 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -2.118 -9.052 -1.020 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.965 -10.007 -0.110 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.346 -10.132 -3.145 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.039 -9.300 -2.326 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.321 -11.695 -1.157 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.529 -12.278 -2.575 1.00 1.00 H new ATOM 0 HE ARG A 23 1.421 -11.806 -3.882 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.707 -11.754 -1.018 1.00 1.00 H new ATOM 0 HH12 ARG A 23 3.693 -10.293 -1.146 1.00 1.00 H new ATOM 0 HH21 ARG A 23 2.010 -9.191 -4.052 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.291 -8.816 -2.894 1.00 1.00 H new ATOM 319 N GLY A 24 -2.977 -12.002 1.290 1.00 1.00 N ATOM 320 CA GLY A 24 -2.709 -12.870 2.472 1.00 1.00 C ATOM 321 C GLY A 24 -2.046 -12.067 3.591 1.00 1.00 C ATOM 322 O GLY A 24 -1.136 -12.549 4.237 1.00 1.00 O ATOM 0 H GLY A 24 -3.764 -11.361 1.394 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.643 -13.302 2.832 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.065 -13.700 2.182 1.00 1.00 H new ATOM 326 N ASN A 25 -2.513 -10.856 3.800 1.00 1.00 N ATOM 327 CA ASN A 25 -1.924 -10.018 4.859 1.00 1.00 C ATOM 328 C ASN A 25 -2.997 -9.456 5.775 1.00 1.00 C ATOM 329 O ASN A 25 -4.145 -9.838 5.700 1.00 1.00 O ATOM 330 CB ASN A 25 -1.299 -8.844 4.173 1.00 1.00 C ATOM 331 CG ASN A 25 0.160 -8.784 4.508 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.600 -8.045 5.366 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.948 -9.560 3.844 1.00 1.00 N ATOM 0 H ASN A 25 -3.275 -10.426 3.277 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.223 -10.614 5.443 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.432 -8.927 3.094 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.792 -7.923 4.484 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.949 -9.556 4.038 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.570 -10.177 3.125 1.00 1.00 H new ATOM 340 N ARG A 26 -2.586 -8.545 6.620 1.00 1.00 N ATOM 341 CA ARG A 26 -3.548 -7.913 7.543 1.00 1.00 C ATOM 342 C ARG A 26 -3.807 -6.494 7.057 1.00 1.00 C ATOM 343 O ARG A 26 -4.763 -5.860 7.461 1.00 1.00 O ATOM 344 CB ARG A 26 -2.944 -7.851 8.949 1.00 1.00 C ATOM 345 CG ARG A 26 -3.848 -7.001 9.840 1.00 1.00 C ATOM 346 CD ARG A 26 -3.758 -7.503 11.283 1.00 1.00 C ATOM 347 NE ARG A 26 -4.190 -6.407 12.196 1.00 1.00 N ATOM 348 CZ ARG A 26 -4.444 -6.672 13.447 1.00 1.00 C ATOM 349 NH1 ARG A 26 -5.334 -7.587 13.731 1.00 1.00 N ATOM 350 NH2 ARG A 26 -3.801 -6.015 14.372 1.00 1.00 N ATOM 0 H ARG A 26 -1.623 -8.218 6.703 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.474 -8.488 7.571 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.845 -8.855 9.361 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.943 -7.422 8.910 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.548 -5.954 9.788 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.878 -7.055 9.488 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -4.391 -8.380 11.419 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.737 -7.808 11.514 1.00 1.00 H new ATOM 0 HE ARG A 26 -4.286 -5.455 11.844 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -5.816 -8.080 12.979 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -5.546 -7.808 14.704 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -3.113 -5.308 14.111 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -3.986 -6.208 15.356 1.00 1.00 H new ATOM 364 N GLY A 27 -2.938 -6.018 6.186 1.00 1.00 N ATOM 365 CA GLY A 27 -3.128 -4.630 5.660 1.00 1.00 C ATOM 366 C GLY A 27 -1.849 -4.112 4.986 1.00 1.00 C ATOM 367 O GLY A 27 -0.955 -4.872 4.664 1.00 1.00 O ATOM 0 H GLY A 27 -2.126 -6.520 5.827 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.950 -4.619 4.944 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.407 -3.964 6.476 1.00 1.00 H new ATOM 371 N GLY A 28 -1.797 -2.815 4.784 1.00 1.00 N ATOM 372 CA GLY A 28 -0.597 -2.207 4.135 1.00 1.00 C ATOM 373 C GLY A 28 -0.653 -0.678 4.247 1.00 1.00 C ATOM 374 O GLY A 28 -1.672 -0.118 4.601 1.00 1.00 O ATOM 0 H GLY A 28 -2.532 -2.156 5.041 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.311 -2.581 4.609 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.553 -2.501 3.086 1.00 1.00 H new ATOM 378 N TYR A 29 0.445 -0.034 3.942 1.00 1.00 N ATOM 379 CA TYR A 29 0.466 1.453 4.029 1.00 1.00 C ATOM 380 C TYR A 29 1.742 2.020 3.411 1.00 1.00 C ATOM 381 O TYR A 29 2.747 1.341 3.328 1.00 1.00 O ATOM 382 CB TYR A 29 0.404 1.849 5.516 1.00 1.00 C ATOM 383 CG TYR A 29 1.805 2.233 6.009 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.840 1.320 5.968 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.052 3.498 6.510 1.00 1.00 C ATOM 386 CE1 TYR A 29 4.101 1.666 6.419 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.311 3.842 6.961 1.00 1.00 C ATOM 388 CZ TYR A 29 4.345 2.931 6.917 1.00 1.00 C ATOM 389 OH TYR A 29 5.605 3.279 7.357 1.00 1.00 O ATOM 0 H TYR A 29 1.317 -0.469 3.640 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.386 1.856 3.481 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.281 2.686 5.651 1.00 1.00 H new ATOM 0 HB3 TYR A 29 0.015 1.020 6.107 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.664 0.327 5.581 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.253 4.224 6.549 1.00 1.00 H new ATOM 0 HE1 TYR A 29 4.901 0.941 6.381 1.00 1.00 H new ATOM 0 HE2 TYR A 29 3.487 4.833 7.352 1.00 1.00 H new ATOM 0 HH TYR A 29 5.596 4.207 7.673 1.00 1.00 H new ATOM 399 N CYS A 30 1.680 3.256 2.987 1.00 1.00 N ATOM 400 CA CYS A 30 2.880 3.883 2.372 1.00 1.00 C ATOM 401 C CYS A 30 3.974 4.111 3.411 1.00 1.00 C ATOM 402 O CYS A 30 3.703 4.577 4.496 1.00 1.00 O ATOM 403 CB CYS A 30 2.470 5.234 1.775 1.00 1.00 C ATOM 404 SG CYS A 30 1.814 5.230 0.087 1.00 1.00 S ATOM 0 H CYS A 30 0.854 3.852 3.041 1.00 1.00 H new ATOM 0 HA CYS A 30 3.270 3.218 1.602 1.00 1.00 H new ATOM 0 HB2 CYS A 30 1.718 5.677 2.428 1.00 1.00 H new ATOM 0 HB3 CYS A 30 3.340 5.891 1.798 1.00 1.00 H new ATOM 409 N ASN A 31 5.195 3.787 3.048 1.00 1.00 N ATOM 410 CA ASN A 31 6.328 3.972 3.999 1.00 1.00 C ATOM 411 C ASN A 31 7.426 4.858 3.418 1.00 1.00 C ATOM 412 O ASN A 31 7.446 5.143 2.236 1.00 1.00 O ATOM 413 CB ASN A 31 6.937 2.611 4.283 1.00 1.00 C ATOM 414 CG ASN A 31 8.138 2.777 5.217 1.00 1.00 C ATOM 415 OD1 ASN A 31 9.310 3.049 4.704 1.00 1.00 O flip ATOM 416 ND2 ASN A 31 8.022 2.667 6.422 1.00 1.00 N flip ATOM 0 H ASN A 31 5.450 3.405 2.137 1.00 1.00 H new ATOM 0 HA ASN A 31 5.938 4.448 4.899 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.195 1.956 4.740 1.00 1.00 H new ATOM 0 HB3 ASN A 31 7.249 2.138 3.352 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.111 2.455 6.829 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.835 2.787 7.026 1.00 1.00 H new ATOM 423 N GLY A 32 8.317 5.272 4.279 1.00 1.00 N ATOM 424 CA GLY A 32 9.440 6.133 3.842 1.00 1.00 C ATOM 425 C GLY A 32 8.935 7.524 3.506 1.00 1.00 C ATOM 426 O GLY A 32 9.175 8.474 4.222 1.00 1.00 O ATOM 0 H GLY A 32 8.310 5.045 5.273 1.00 1.00 H new ATOM 0 HA2 GLY A 32 10.191 6.191 4.630 1.00 1.00 H new ATOM 0 HA3 GLY A 32 9.926 5.694 2.971 1.00 1.00 H new ATOM 430 N LYS A 33 8.233 7.600 2.426 1.00 1.00 N ATOM 431 CA LYS A 33 7.690 8.898 1.991 1.00 1.00 C ATOM 432 C LYS A 33 6.852 8.731 0.732 1.00 1.00 C ATOM 433 O LYS A 33 5.837 9.377 0.560 1.00 1.00 O ATOM 434 CB LYS A 33 8.884 9.780 1.661 1.00 1.00 C ATOM 435 CG LYS A 33 8.422 10.988 0.845 1.00 1.00 C ATOM 436 CD LYS A 33 9.479 12.088 0.949 1.00 1.00 C ATOM 437 CE LYS A 33 9.170 12.970 2.158 1.00 1.00 C ATOM 438 NZ LYS A 33 8.157 14.005 1.805 1.00 1.00 N ATOM 0 H LYS A 33 8.010 6.811 1.820 1.00 1.00 H new ATOM 0 HA LYS A 33 7.061 9.326 2.772 1.00 1.00 H new ATOM 0 HB2 LYS A 33 9.368 10.113 2.579 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.625 9.211 1.099 1.00 1.00 H new ATOM 0 HG2 LYS A 33 8.274 10.705 -0.197 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.463 11.350 1.217 1.00 1.00 H new ATOM 0 HD2 LYS A 33 10.471 11.647 1.049 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.487 12.688 0.039 1.00 1.00 H new ATOM 0 HE2 LYS A 33 8.800 12.355 2.979 1.00 1.00 H new ATOM 0 HE3 LYS A 33 10.084 13.451 2.507 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 7.959 14.595 2.638 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 8.524 14.602 1.037 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 7.280 13.541 1.494 1.00 1.00 H new ATOM 452 N ALA A 34 7.299 7.856 -0.130 1.00 1.00 N ATOM 453 CA ALA A 34 6.562 7.623 -1.382 1.00 1.00 C ATOM 454 C ALA A 34 6.695 6.169 -1.839 1.00 1.00 C ATOM 455 O ALA A 34 6.706 5.894 -3.021 1.00 1.00 O ATOM 456 CB ALA A 34 7.151 8.541 -2.461 1.00 1.00 C ATOM 0 H ALA A 34 8.144 7.298 -0.011 1.00 1.00 H new ATOM 0 HA ALA A 34 5.505 7.834 -1.218 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.620 8.386 -3.400 1.00 1.00 H new ATOM 0 HB2 ALA A 34 7.045 9.581 -2.152 1.00 1.00 H new ATOM 0 HB3 ALA A 34 8.207 8.309 -2.599 1.00 1.00 H new ATOM 462 N VAL A 35 6.793 5.272 -0.888 1.00 1.00 N ATOM 463 CA VAL A 35 6.926 3.824 -1.236 1.00 1.00 C ATOM 464 C VAL A 35 5.781 3.021 -0.624 1.00 1.00 C ATOM 465 O VAL A 35 5.222 3.421 0.372 1.00 1.00 O ATOM 466 CB VAL A 35 8.252 3.316 -0.656 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.538 1.916 -1.206 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.375 4.271 -1.066 1.00 1.00 C ATOM 0 H VAL A 35 6.787 5.480 0.111 1.00 1.00 H new ATOM 0 HA VAL A 35 6.899 3.705 -2.319 1.00 1.00 H new ATOM 0 HB VAL A 35 8.191 3.272 0.431 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.480 1.550 -0.797 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.731 1.241 -0.920 1.00 1.00 H new ATOM 0 HG13 VAL A 35 8.607 1.959 -2.293 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.321 3.917 -0.657 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.441 4.310 -2.153 1.00 1.00 H new ATOM 0 HG23 VAL A 35 9.164 5.268 -0.680 1.00 1.00 H new ATOM 478 N CYS A 36 5.456 1.906 -1.234 1.00 1.00 N ATOM 479 CA CYS A 36 4.343 1.065 -0.694 1.00 1.00 C ATOM 480 C CYS A 36 4.876 -0.198 -0.028 1.00 1.00 C ATOM 481 O CYS A 36 5.564 -0.984 -0.648 1.00 1.00 O ATOM 482 CB CYS A 36 3.423 0.664 -1.851 1.00 1.00 C ATOM 483 SG CYS A 36 1.643 0.925 -1.624 1.00 1.00 S ATOM 0 H CYS A 36 5.909 1.545 -2.074 1.00 1.00 H new ATOM 0 HA CYS A 36 3.801 1.646 0.053 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.735 1.216 -2.737 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.585 -0.393 -2.061 1.00 1.00 H new ATOM 488 N VAL A 37 4.542 -0.361 1.227 1.00 1.00 N ATOM 489 CA VAL A 37 5.008 -1.561 1.972 1.00 1.00 C ATOM 490 C VAL A 37 3.846 -2.217 2.712 1.00 1.00 C ATOM 491 O VAL A 37 3.071 -1.550 3.370 1.00 1.00 O ATOM 492 CB VAL A 37 6.055 -1.115 3.000 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.372 -2.285 3.930 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.333 -0.691 2.273 1.00 1.00 C ATOM 0 H VAL A 37 3.967 0.287 1.765 1.00 1.00 H new ATOM 0 HA VAL A 37 5.430 -2.279 1.268 1.00 1.00 H new ATOM 0 HB VAL A 37 5.668 -0.276 3.578 1.00 1.00 H new ATOM 0 HG11 VAL A 37 7.116 -1.975 4.664 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.463 -2.598 4.444 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.763 -3.118 3.346 1.00 1.00 H new ATOM 0 HG21 VAL A 37 8.078 -0.374 3.002 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.722 -1.533 1.700 1.00 1.00 H new ATOM 0 HG23 VAL A 37 7.111 0.136 1.598 1.00 1.00 H new ATOM 504 N CYS A 38 3.743 -3.515 2.592 1.00 1.00 N ATOM 505 CA CYS A 38 2.642 -4.227 3.277 1.00 1.00 C ATOM 506 C CYS A 38 2.927 -4.421 4.759 1.00 1.00 C ATOM 507 O CYS A 38 3.901 -3.920 5.285 1.00 1.00 O ATOM 508 CB CYS A 38 2.489 -5.614 2.646 1.00 1.00 C ATOM 509 SG CYS A 38 0.874 -6.412 2.778 1.00 1.00 S ATOM 0 H CYS A 38 4.375 -4.105 2.050 1.00 1.00 H new ATOM 0 HA CYS A 38 1.738 -3.627 3.170 1.00 1.00 H new ATOM 0 HB2 CYS A 38 2.739 -5.533 1.588 1.00 1.00 H new ATOM 0 HB3 CYS A 38 3.229 -6.274 3.099 1.00 1.00 H new ATOM 514 N ARG A 39 2.059 -5.159 5.393 1.00 1.00 N ATOM 515 CA ARG A 39 2.225 -5.425 6.838 1.00 1.00 C ATOM 516 C ARG A 39 1.173 -6.418 7.330 1.00 1.00 C ATOM 517 O ARG A 39 -0.010 -6.288 7.036 1.00 1.00 O ATOM 518 CB ARG A 39 2.072 -4.108 7.612 1.00 1.00 C ATOM 519 CG ARG A 39 0.731 -3.465 7.264 1.00 1.00 C ATOM 520 CD ARG A 39 -0.187 -3.509 8.482 1.00 1.00 C ATOM 521 NE ARG A 39 -1.512 -2.948 8.098 1.00 1.00 N ATOM 522 CZ ARG A 39 -2.370 -2.639 9.031 1.00 1.00 C ATOM 523 NH1 ARG A 39 -2.082 -2.932 10.267 1.00 1.00 N ATOM 524 NH2 ARG A 39 -3.484 -2.049 8.694 1.00 1.00 N ATOM 0 H ARG A 39 1.239 -5.589 4.965 1.00 1.00 H new ATOM 0 HA ARG A 39 3.214 -5.851 7.004 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.130 -4.295 8.684 1.00 1.00 H new ATOM 0 HB3 ARG A 39 2.888 -3.430 7.362 1.00 1.00 H new ATOM 0 HG2 ARG A 39 0.882 -2.433 6.947 1.00 1.00 H new ATOM 0 HG3 ARG A 39 0.269 -3.991 6.428 1.00 1.00 H new ATOM 0 HD2 ARG A 39 -0.298 -4.534 8.835 1.00 1.00 H new ATOM 0 HD3 ARG A 39 0.244 -2.934 9.302 1.00 1.00 H new ATOM 0 HE ARG A 39 -1.746 -2.807 7.115 1.00 1.00 H new ATOM 0 HH11 ARG A 39 -1.200 -3.394 10.489 1.00 1.00 H new ATOM 0 HH12 ARG A 39 -2.738 -2.700 11.012 1.00 1.00 H new ATOM 0 HH21 ARG A 39 -3.673 -1.837 7.714 1.00 1.00 H new ATOM 0 HH22 ARG A 39 -4.166 -1.800 9.410 1.00 1.00 H new ATOM 538 N ASN A 40 1.629 -7.399 8.063 1.00 1.00 N ATOM 539 CA ASN A 40 0.700 -8.413 8.587 1.00 1.00 C ATOM 540 C ASN A 40 0.248 -8.059 10.002 1.00 1.00 C ATOM 541 O ASN A 40 0.358 -6.892 10.330 1.00 1.00 O ATOM 542 CB ASN A 40 1.422 -9.763 8.624 1.00 1.00 C ATOM 543 CG ASN A 40 0.395 -10.872 8.787 1.00 1.00 C ATOM 544 OD1 ASN A 40 -0.626 -10.895 8.130 1.00 1.00 O ATOM 545 ND2 ASN A 40 0.629 -11.810 9.656 1.00 1.00 N ATOM 546 OXT ASN A 40 -0.186 -8.979 10.675 1.00 1.00 O ATOM 0 H ASN A 40 2.608 -7.533 8.316 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.177 -8.456 7.941 1.00 1.00 H new ATOM 0 HB2 ASN A 40 1.992 -9.910 7.706 1.00 1.00 H new ATOM 0 HB3 ASN A 40 2.134 -9.786 9.449 1.00 1.00 H new ATOM 0 HD21 ASN A 40 -0.045 -12.565 9.786 1.00 1.00 H new ATOM 0 HD22 ASN A 40 1.486 -11.791 10.208 1.00 1.00 H new TER 553 ASN A 40