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 Single : A 1 ALA N :NH3+ -123:sc= 0.1 (180deg=-0.461) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0917 X(o=-0.092,f=-0.08) USER MOD Single : A 13 HIS : no HE2:sc= -2.02 X(o=-2,f=-2.3) USER MOD Single : A 14 SER OG : rot 180:sc= -0.686! USER MOD Single : A 19 HIS :FLIP no HE2:sc= -0.251 F(o=-0.93,f=-0.25) USER MOD Single : A 25 ASN : amide:sc= -5.33! C(o=-5.3!,f=-9.9!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -3.05! C(o=-3.1!,f=-4!) USER MOD Single : A 33 LYS NZ :NH3+ -149:sc= -0.11 (180deg=-0.688) USER MOD Single : A 40 ASN : amide:sc= -0.973 X(o=-0.97,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.396 -2.251 -4.389 1.00 1.00 N ATOM 2 CA ALA A 1 2.890 -1.115 -5.202 1.00 1.00 C ATOM 3 C ALA A 1 3.704 0.144 -4.906 1.00 1.00 C ATOM 4 O ALA A 1 4.693 0.096 -4.204 1.00 1.00 O ATOM 5 CB ALA A 1 1.419 -0.840 -4.857 1.00 1.00 C ATOM 0 H1 ALA A 1 3.669 -3.033 -5.018 1.00 1.00 H new ATOM 0 H2 ALA A 1 4.223 -1.943 -3.839 1.00 1.00 H new ATOM 0 H3 ALA A 1 2.650 -2.573 -3.740 1.00 1.00 H new ATOM 0 HA ALA A 1 2.982 -1.375 -6.256 1.00 1.00 H new ATOM 0 HB1 ALA A 1 1.054 -0.006 -5.457 1.00 1.00 H new ATOM 0 HB2 ALA A 1 0.823 -1.728 -5.070 1.00 1.00 H new ATOM 0 HB3 ALA A 1 1.334 -0.591 -3.799 1.00 1.00 H new ATOM 13 N THR A 2 3.270 1.247 -5.454 1.00 1.00 N ATOM 14 CA THR A 2 3.999 2.521 -5.220 1.00 1.00 C ATOM 15 C THR A 2 3.025 3.694 -5.192 1.00 1.00 C ATOM 16 O THR A 2 2.257 3.888 -6.114 1.00 1.00 O ATOM 17 CB THR A 2 4.987 2.729 -6.372 1.00 1.00 C ATOM 18 OG1 THR A 2 6.038 1.812 -6.137 1.00 1.00 O ATOM 19 CG2 THR A 2 5.650 4.108 -6.281 1.00 1.00 C ATOM 0 H THR A 2 2.446 1.319 -6.051 1.00 1.00 H new ATOM 0 HA THR A 2 4.519 2.470 -4.263 1.00 1.00 H new ATOM 0 HB THR A 2 4.470 2.616 -7.325 1.00 1.00 H new ATOM 0 HG1 THR A 2 6.709 1.894 -6.847 1.00 1.00 H new ATOM 0 HG21 THR A 2 6.347 4.232 -7.110 1.00 1.00 H new ATOM 0 HG22 THR A 2 4.885 4.883 -6.331 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.190 4.191 -5.338 1.00 1.00 H new ATOM 27 N CYS A 3 3.074 4.457 -4.134 1.00 1.00 N ATOM 28 CA CYS A 3 2.155 5.618 -4.031 1.00 1.00 C ATOM 29 C CYS A 3 2.262 6.518 -5.260 1.00 1.00 C ATOM 30 O CYS A 3 3.309 6.624 -5.870 1.00 1.00 O ATOM 31 CB CYS A 3 2.536 6.432 -2.788 1.00 1.00 C ATOM 32 SG CYS A 3 3.014 5.508 -1.307 1.00 1.00 S ATOM 0 H CYS A 3 3.706 4.326 -3.344 1.00 1.00 H new ATOM 0 HA CYS A 3 1.132 5.249 -3.961 1.00 1.00 H new ATOM 0 HB2 CYS A 3 3.362 7.091 -3.056 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.691 7.070 -2.530 1.00 1.00 H new ATOM 37 N ASP A 4 1.170 7.150 -5.595 1.00 1.00 N ATOM 38 CA ASP A 4 1.166 8.049 -6.766 1.00 1.00 C ATOM 39 C ASP A 4 -0.144 8.829 -6.824 1.00 1.00 C ATOM 40 O ASP A 4 -0.861 8.901 -5.846 1.00 1.00 O ATOM 41 CB ASP A 4 1.300 7.201 -8.038 1.00 1.00 C ATOM 42 CG ASP A 4 2.178 7.943 -9.046 1.00 1.00 C ATOM 43 OD1 ASP A 4 1.712 8.097 -10.161 1.00 1.00 O ATOM 44 OD2 ASP A 4 3.268 8.314 -8.643 1.00 1.00 O ATOM 0 H ASP A 4 0.281 7.077 -5.101 1.00 1.00 H new ATOM 0 HA ASP A 4 1.996 8.751 -6.686 1.00 1.00 H new ATOM 0 HB2 ASP A 4 1.739 6.232 -7.799 1.00 1.00 H new ATOM 0 HB3 ASP A 4 0.316 7.009 -8.467 1.00 1.00 H new ATOM 50 N LEU A 5 -0.436 9.400 -7.964 1.00 1.00 N ATOM 51 CA LEU A 5 -1.700 10.177 -8.078 1.00 1.00 C ATOM 52 C LEU A 5 -1.869 11.082 -6.862 1.00 1.00 C ATOM 53 O LEU A 5 -2.961 11.271 -6.367 1.00 1.00 O ATOM 54 CB LEU A 5 -2.874 9.188 -8.127 1.00 1.00 C ATOM 55 CG LEU A 5 -2.888 8.484 -9.487 1.00 1.00 C ATOM 56 CD1 LEU A 5 -3.505 7.090 -9.327 1.00 1.00 C ATOM 57 CD2 LEU A 5 -3.734 9.300 -10.465 1.00 1.00 C ATOM 0 H LEU A 5 0.137 9.362 -8.807 1.00 1.00 H new ATOM 0 HA LEU A 5 -1.672 10.790 -8.979 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -2.780 8.455 -7.326 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -3.815 9.715 -7.968 1.00 1.00 H new ATOM 0 HG LEU A 5 -1.870 8.394 -9.866 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -3.517 6.585 -10.293 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -2.912 6.509 -8.621 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -4.525 7.184 -8.954 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -3.748 8.804 -11.436 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -4.752 9.382 -10.085 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -3.306 10.296 -10.573 1.00 1.00 H new ATOM 69 N LEU A 6 -0.772 11.622 -6.408 1.00 1.00 N ATOM 70 CA LEU A 6 -0.819 12.517 -5.223 1.00 1.00 C ATOM 71 C LEU A 6 -1.352 13.906 -5.595 1.00 1.00 C ATOM 72 O LEU A 6 -0.729 14.912 -5.316 1.00 1.00 O ATOM 73 CB LEU A 6 0.624 12.638 -4.688 1.00 1.00 C ATOM 74 CG LEU A 6 0.610 12.638 -3.157 1.00 1.00 C ATOM 75 CD1 LEU A 6 2.053 12.684 -2.636 1.00 1.00 C ATOM 76 CD2 LEU A 6 -0.137 13.876 -2.658 1.00 1.00 C ATOM 0 H LEU A 6 0.155 11.481 -6.809 1.00 1.00 H new ATOM 0 HA LEU A 6 -1.490 12.103 -4.471 1.00 1.00 H new ATOM 0 HB2 LEU A 6 1.229 11.809 -5.055 1.00 1.00 H new ATOM 0 HB3 LEU A 6 1.083 13.555 -5.057 1.00 1.00 H new ATOM 0 HG LEU A 6 0.115 11.736 -2.798 1.00 1.00 H new ATOM 0 HD11 LEU A 6 2.046 12.684 -1.546 1.00 1.00 H new ATOM 0 HD12 LEU A 6 2.598 11.811 -2.996 1.00 1.00 H new ATOM 0 HD13 LEU A 6 2.541 13.590 -2.996 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.149 13.879 -1.568 1.00 1.00 H new ATOM 0 HD22 LEU A 6 0.365 14.774 -3.018 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.161 13.859 -3.032 1.00 1.00 H new ATOM 88 N SER A 7 -2.510 13.933 -6.205 1.00 1.00 N ATOM 89 CA SER A 7 -3.106 15.241 -6.606 1.00 1.00 C ATOM 90 C SER A 7 -4.596 15.300 -6.272 1.00 1.00 C ATOM 91 O SER A 7 -5.398 14.636 -6.900 1.00 1.00 O ATOM 92 CB SER A 7 -2.931 15.394 -8.124 1.00 1.00 C ATOM 93 OG SER A 7 -2.739 14.065 -8.586 1.00 1.00 O ATOM 0 H SER A 7 -3.065 13.110 -6.441 1.00 1.00 H new ATOM 0 HA SER A 7 -2.605 16.042 -6.062 1.00 1.00 H new ATOM 0 HB2 SER A 7 -3.807 15.853 -8.582 1.00 1.00 H new ATOM 0 HB3 SER A 7 -2.077 16.027 -8.365 1.00 1.00 H new ATOM 0 HG SER A 7 -2.619 14.071 -9.559 1.00 1.00 H new ATOM 99 N GLY A 8 -4.934 16.100 -5.290 1.00 1.00 N ATOM 100 CA GLY A 8 -6.372 16.226 -4.896 1.00 1.00 C ATOM 101 C GLY A 8 -6.651 15.483 -3.584 1.00 1.00 C ATOM 102 O GLY A 8 -7.712 14.918 -3.405 1.00 1.00 O ATOM 0 H GLY A 8 -4.282 16.667 -4.748 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.631 17.279 -4.784 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -7.006 15.825 -5.687 1.00 1.00 H new ATOM 106 N THR A 9 -5.696 15.500 -2.690 1.00 1.00 N ATOM 107 CA THR A 9 -5.904 14.799 -1.395 1.00 1.00 C ATOM 108 C THR A 9 -6.521 13.420 -1.615 1.00 1.00 C ATOM 109 O THR A 9 -7.685 13.208 -1.337 1.00 1.00 O ATOM 110 CB THR A 9 -6.867 15.638 -0.547 1.00 1.00 C ATOM 111 OG1 THR A 9 -6.246 16.902 -0.416 1.00 1.00 O ATOM 112 CG2 THR A 9 -6.949 15.102 0.887 1.00 1.00 C ATOM 0 H THR A 9 -4.794 15.963 -2.801 1.00 1.00 H new ATOM 0 HA THR A 9 -4.942 14.675 -0.897 1.00 1.00 H new ATOM 0 HB THR A 9 -7.854 15.641 -1.009 1.00 1.00 H new ATOM 0 HG1 THR A 9 -6.816 17.493 0.119 1.00 1.00 H new ATOM 0 HG21 THR A 9 -7.639 15.716 1.466 1.00 1.00 H new ATOM 0 HG22 THR A 9 -7.306 14.072 0.871 1.00 1.00 H new ATOM 0 HG23 THR A 9 -5.961 15.136 1.345 1.00 1.00 H new ATOM 120 N GLY A 10 -5.729 12.508 -2.111 1.00 1.00 N ATOM 121 CA GLY A 10 -6.251 11.132 -2.359 1.00 1.00 C ATOM 122 C GLY A 10 -5.190 10.090 -2.001 1.00 1.00 C ATOM 123 O GLY A 10 -4.855 9.240 -2.800 1.00 1.00 O ATOM 0 H GLY A 10 -4.749 12.654 -2.354 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -7.150 10.964 -1.766 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.535 11.027 -3.406 1.00 1.00 H new ATOM 127 N ILE A 11 -4.689 10.180 -0.802 1.00 1.00 N ATOM 128 CA ILE A 11 -3.654 9.211 -0.367 1.00 1.00 C ATOM 129 C ILE A 11 -4.039 7.787 -0.754 1.00 1.00 C ATOM 130 O ILE A 11 -5.198 7.423 -0.716 1.00 1.00 O ATOM 131 CB ILE A 11 -3.524 9.275 1.160 1.00 1.00 C ATOM 132 CG1 ILE A 11 -4.041 10.615 1.686 1.00 1.00 C ATOM 133 CG2 ILE A 11 -2.036 9.151 1.521 1.00 1.00 C ATOM 134 CD1 ILE A 11 -5.571 10.568 1.796 1.00 1.00 C ATOM 0 H ILE A 11 -4.952 10.881 -0.109 1.00 1.00 H new ATOM 0 HA ILE A 11 -2.714 9.470 -0.854 1.00 1.00 H new ATOM 0 HB ILE A 11 -4.108 8.469 1.605 1.00 1.00 H new ATOM 0 HG12 ILE A 11 -3.602 10.828 2.661 1.00 1.00 H new ATOM 0 HG13 ILE A 11 -3.739 11.421 1.017 1.00 1.00 H new ATOM 0 HG21 ILE A 11 -1.920 9.194 2.604 1.00 1.00 H new ATOM 0 HG22 ILE A 11 -1.650 8.201 1.152 1.00 1.00 H new ATOM 0 HG23 ILE A 11 -1.481 9.970 1.064 1.00 1.00 H new ATOM 0 HD11 ILE A 11 -5.938 11.523 2.171 1.00 1.00 H new ATOM 0 HD12 ILE A 11 -6.001 10.374 0.813 1.00 1.00 H new ATOM 0 HD13 ILE A 11 -5.862 9.773 2.482 1.00 1.00 H new ATOM 146 N ASN A 12 -3.059 7.006 -1.121 1.00 1.00 N ATOM 147 CA ASN A 12 -3.349 5.600 -1.511 1.00 1.00 C ATOM 148 C ASN A 12 -3.136 4.667 -0.323 1.00 1.00 C ATOM 149 O ASN A 12 -2.860 3.496 -0.491 1.00 1.00 O ATOM 150 CB ASN A 12 -2.382 5.191 -2.631 1.00 1.00 C ATOM 151 CG ASN A 12 -2.466 6.203 -3.774 1.00 1.00 C ATOM 152 OD1 ASN A 12 -3.092 5.962 -4.787 1.00 1.00 O ATOM 153 ND2 ASN A 12 -1.848 7.348 -3.655 1.00 1.00 N ATOM 0 H ASN A 12 -2.077 7.280 -1.167 1.00 1.00 H new ATOM 0 HA ASN A 12 -4.384 5.528 -1.845 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -1.363 5.144 -2.247 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.631 4.194 -2.995 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -1.893 8.033 -4.410 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -1.321 7.557 -2.807 1.00 1.00 H new ATOM 160 N HIS A 13 -3.269 5.207 0.857 1.00 1.00 N ATOM 161 CA HIS A 13 -3.077 4.372 2.071 1.00 1.00 C ATOM 162 C HIS A 13 -4.002 3.158 2.071 1.00 1.00 C ATOM 163 O HIS A 13 -3.689 2.138 2.651 1.00 1.00 O ATOM 164 CB HIS A 13 -3.394 5.233 3.301 1.00 1.00 C ATOM 165 CG HIS A 13 -2.691 4.642 4.524 1.00 1.00 C ATOM 166 ND1 HIS A 13 -1.724 5.173 5.129 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.937 3.463 5.202 1.00 1.00 C ATOM 168 CE1 HIS A 13 -1.344 4.453 6.107 1.00 1.00 C ATOM 169 NE2 HIS A 13 -2.064 3.344 6.226 1.00 1.00 N ATOM 0 H HIS A 13 -3.501 6.185 1.031 1.00 1.00 H new ATOM 0 HA HIS A 13 -2.048 4.014 2.088 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -3.063 6.259 3.137 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -4.471 5.268 3.467 1.00 1.00 H new ATOM 0 HD1 HIS A 13 -1.300 6.064 4.870 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.707 2.748 4.952 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -0.529 4.714 6.765 1.00 1.00 H new ATOM 178 N SER A 14 -5.127 3.287 1.421 1.00 1.00 N ATOM 179 CA SER A 14 -6.071 2.149 1.384 1.00 1.00 C ATOM 180 C SER A 14 -5.634 1.087 0.377 1.00 1.00 C ATOM 181 O SER A 14 -5.488 -0.070 0.722 1.00 1.00 O ATOM 182 CB SER A 14 -7.455 2.680 0.983 1.00 1.00 C ATOM 183 OG SER A 14 -7.360 2.886 -0.419 1.00 1.00 O ATOM 0 H SER A 14 -5.426 4.124 0.921 1.00 1.00 H new ATOM 0 HA SER A 14 -6.096 1.686 2.371 1.00 1.00 H new ATOM 0 HB2 SER A 14 -8.241 1.966 1.228 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.692 3.607 1.506 1.00 1.00 H new ATOM 0 HG SER A 14 -8.214 3.227 -0.758 1.00 1.00 H new ATOM 189 N ALA A 15 -5.436 1.492 -0.850 1.00 1.00 N ATOM 190 CA ALA A 15 -5.010 0.509 -1.883 1.00 1.00 C ATOM 191 C ALA A 15 -3.924 -0.412 -1.350 1.00 1.00 C ATOM 192 O ALA A 15 -4.035 -1.620 -1.424 1.00 1.00 O ATOM 193 CB ALA A 15 -4.441 1.277 -3.080 1.00 1.00 C ATOM 0 H ALA A 15 -5.550 2.451 -1.177 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.874 -0.092 -2.167 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -4.123 0.571 -3.848 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -5.208 1.936 -3.488 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.586 1.871 -2.758 1.00 1.00 H new ATOM 199 N CYS A 16 -2.889 0.175 -0.821 1.00 1.00 N ATOM 200 CA CYS A 16 -1.775 -0.642 -0.278 1.00 1.00 C ATOM 201 C CYS A 16 -2.280 -1.693 0.707 1.00 1.00 C ATOM 202 O CYS A 16 -1.982 -2.864 0.575 1.00 1.00 O ATOM 203 CB CYS A 16 -0.811 0.296 0.461 1.00 1.00 C ATOM 204 SG CYS A 16 0.866 -0.310 0.761 1.00 1.00 S ATOM 0 H CYS A 16 -2.768 1.185 -0.742 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.283 -1.155 -1.104 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.738 1.222 -0.109 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.256 0.548 1.424 1.00 1.00 H new ATOM 209 N ALA A 17 -3.041 -1.265 1.675 1.00 1.00 N ATOM 210 CA ALA A 17 -3.557 -2.239 2.667 1.00 1.00 C ATOM 211 C ALA A 17 -4.620 -3.143 2.068 1.00 1.00 C ATOM 212 O ALA A 17 -4.896 -4.205 2.589 1.00 1.00 O ATOM 213 CB ALA A 17 -4.174 -1.464 3.838 1.00 1.00 C ATOM 0 H ALA A 17 -3.323 -0.295 1.819 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.727 -2.863 2.997 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.559 -2.167 4.577 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.413 -0.834 4.298 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.989 -0.840 3.472 1.00 1.00 H new ATOM 219 N ALA A 18 -5.201 -2.716 0.990 1.00 1.00 N ATOM 220 CA ALA A 18 -6.246 -3.554 0.362 1.00 1.00 C ATOM 221 C ALA A 18 -5.625 -4.662 -0.460 1.00 1.00 C ATOM 222 O ALA A 18 -5.817 -5.830 -0.187 1.00 1.00 O ATOM 223 CB ALA A 18 -7.082 -2.667 -0.565 1.00 1.00 C ATOM 0 H ALA A 18 -5.000 -1.833 0.521 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.862 -4.000 1.143 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.859 -3.267 -1.039 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.543 -1.867 0.015 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.439 -2.235 -1.332 1.00 1.00 H new ATOM 229 N HIS A 19 -4.891 -4.279 -1.455 1.00 1.00 N ATOM 230 CA HIS A 19 -4.254 -5.295 -2.299 1.00 1.00 C ATOM 231 C HIS A 19 -3.358 -6.179 -1.450 1.00 1.00 C ATOM 232 O HIS A 19 -3.072 -7.304 -1.805 1.00 1.00 O ATOM 233 CB HIS A 19 -3.415 -4.591 -3.362 1.00 1.00 C ATOM 234 CG HIS A 19 -1.942 -4.894 -3.117 1.00 1.00 C ATOM 235 ND1 HIS A 19 -1.070 -4.309 -2.233 1.00 1.00 N flip ATOM 236 CD2 HIS A 19 -1.271 -5.777 -3.712 1.00 1.00 C flip ATOM 237 CE1 HIS A 19 0.143 -4.893 -2.339 1.00 1.00 C flip ATOM 238 NE2 HIS A 19 -0.070 -5.799 -3.285 1.00 1.00 N flip ATOM 0 H HIS A 19 -4.708 -3.310 -1.715 1.00 1.00 H new ATOM 0 HA HIS A 19 -5.017 -5.913 -2.773 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.708 -4.928 -4.356 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.589 -3.515 -3.326 1.00 1.00 H new ATOM 0 HD1 HIS A 19 -1.303 -3.549 -1.594 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.660 -6.428 -4.481 1.00 1.00 H new ATOM 0 HE1 HIS A 19 1.051 -4.678 -1.795 1.00 1.00 H new ATOM 247 N CYS A 20 -2.929 -5.647 -0.331 1.00 1.00 N ATOM 248 CA CYS A 20 -2.054 -6.440 0.566 1.00 1.00 C ATOM 249 C CYS A 20 -2.841 -7.568 1.191 1.00 1.00 C ATOM 250 O CYS A 20 -2.545 -8.727 0.975 1.00 1.00 O ATOM 251 CB CYS A 20 -1.553 -5.528 1.686 1.00 1.00 C ATOM 252 SG CYS A 20 -0.045 -4.579 1.371 1.00 1.00 S ATOM 0 H CYS A 20 -3.149 -4.705 -0.008 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.223 -6.848 -0.009 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.349 -4.825 1.930 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.387 -6.141 2.572 1.00 1.00 H new ATOM 257 N LEU A 21 -3.858 -7.224 1.932 1.00 1.00 N ATOM 258 CA LEU A 21 -4.639 -8.307 2.570 1.00 1.00 C ATOM 259 C LEU A 21 -5.107 -9.296 1.517 1.00 1.00 C ATOM 260 O LEU A 21 -5.191 -10.479 1.776 1.00 1.00 O ATOM 261 CB LEU A 21 -5.822 -7.701 3.379 1.00 1.00 C ATOM 262 CG LEU A 21 -7.111 -7.570 2.548 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.979 -8.832 2.720 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.902 -6.372 3.080 1.00 1.00 C ATOM 0 H LEU A 21 -4.171 -6.271 2.117 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.010 -8.853 3.273 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.019 -8.327 4.249 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -5.535 -6.718 3.752 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.856 -7.442 1.496 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.889 -8.731 2.129 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.422 -9.706 2.382 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.241 -8.953 3.771 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.821 -6.259 2.506 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.148 -6.535 4.129 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -7.301 -5.468 2.984 1.00 1.00 H new ATOM 276 N LEU A 22 -5.374 -8.799 0.336 1.00 1.00 N ATOM 277 CA LEU A 22 -5.825 -9.703 -0.746 1.00 1.00 C ATOM 278 C LEU A 22 -4.672 -10.594 -1.178 1.00 1.00 C ATOM 279 O LEU A 22 -4.867 -11.684 -1.677 1.00 1.00 O ATOM 280 CB LEU A 22 -6.275 -8.847 -1.937 1.00 1.00 C ATOM 281 CG LEU A 22 -7.767 -9.069 -2.186 1.00 1.00 C ATOM 282 CD1 LEU A 22 -8.227 -8.156 -3.323 1.00 1.00 C ATOM 283 CD2 LEU A 22 -8.012 -10.530 -2.583 1.00 1.00 C ATOM 0 H LEU A 22 -5.298 -7.814 0.083 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.648 -10.325 -0.394 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -6.081 -7.793 -1.736 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -5.703 -9.112 -2.826 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.325 -8.841 -1.277 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.291 -8.310 -3.505 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -8.053 -7.116 -3.048 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -7.666 -8.391 -4.228 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -9.076 -10.685 -2.760 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -7.456 -10.758 -3.492 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -7.678 -11.186 -1.779 1.00 1.00 H new ATOM 295 N ARG A 23 -3.481 -10.103 -0.968 1.00 1.00 N ATOM 296 CA ARG A 23 -2.292 -10.864 -1.335 1.00 1.00 C ATOM 297 C ARG A 23 -2.051 -11.944 -0.281 1.00 1.00 C ATOM 298 O ARG A 23 -1.336 -12.900 -0.505 1.00 1.00 O ATOM 299 CB ARG A 23 -1.136 -9.867 -1.315 1.00 1.00 C ATOM 300 CG ARG A 23 -0.418 -9.849 -2.667 1.00 1.00 C ATOM 301 CD ARG A 23 0.296 -11.183 -2.886 1.00 1.00 C ATOM 302 NE ARG A 23 1.770 -10.958 -2.859 1.00 1.00 N ATOM 303 CZ ARG A 23 2.432 -10.911 -3.984 1.00 1.00 C ATOM 304 NH1 ARG A 23 2.017 -10.116 -4.931 1.00 1.00 N ATOM 305 NH2 ARG A 23 3.489 -11.664 -4.123 1.00 1.00 N ATOM 0 H ARG A 23 -3.297 -9.191 -0.550 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.394 -11.342 -2.309 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.512 -8.870 -1.083 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.432 -10.134 -0.527 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.135 -9.673 -3.469 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.301 -9.031 -2.697 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.010 -11.894 -2.111 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.001 -11.616 -3.841 1.00 1.00 H new ATOM 0 HE ARG A 23 2.257 -10.842 -1.970 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.186 -9.542 -4.787 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.523 -10.068 -5.815 1.00 1.00 H new ATOM 0 HH21 ARG A 23 3.784 -12.274 -3.361 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.020 -11.642 -4.994 1.00 1.00 H new ATOM 319 N GLY A 24 -2.677 -11.750 0.855 1.00 1.00 N ATOM 320 CA GLY A 24 -2.531 -12.726 1.975 1.00 1.00 C ATOM 321 C GLY A 24 -1.935 -12.019 3.191 1.00 1.00 C ATOM 322 O GLY A 24 -1.131 -12.585 3.907 1.00 1.00 O ATOM 0 H GLY A 24 -3.284 -10.955 1.053 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.501 -13.153 2.228 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -1.889 -13.552 1.670 1.00 1.00 H new ATOM 326 N ASN A 25 -2.351 -10.794 3.403 1.00 1.00 N ATOM 327 CA ASN A 25 -1.834 -10.026 4.543 1.00 1.00 C ATOM 328 C ASN A 25 -2.926 -9.700 5.539 1.00 1.00 C ATOM 329 O ASN A 25 -4.012 -10.244 5.491 1.00 1.00 O ATOM 330 CB ASN A 25 -1.358 -8.720 3.984 1.00 1.00 C ATOM 331 CG ASN A 25 0.070 -8.523 4.374 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.388 -8.030 5.433 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.965 -8.904 3.534 1.00 1.00 N ATOM 0 H ASN A 25 -3.031 -10.303 2.823 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.059 -10.604 5.047 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.457 -8.715 2.899 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.970 -7.901 4.364 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.954 -8.792 3.757 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.686 -9.318 2.645 1.00 1.00 H new ATOM 340 N ARG A 26 -2.601 -8.806 6.426 1.00 1.00 N ATOM 341 CA ARG A 26 -3.564 -8.373 7.443 1.00 1.00 C ATOM 342 C ARG A 26 -3.625 -6.851 7.426 1.00 1.00 C ATOM 343 O ARG A 26 -4.425 -6.248 8.117 1.00 1.00 O ATOM 344 CB ARG A 26 -3.066 -8.844 8.810 1.00 1.00 C ATOM 345 CG ARG A 26 -4.224 -8.832 9.811 1.00 1.00 C ATOM 346 CD ARG A 26 -3.679 -9.102 11.216 1.00 1.00 C ATOM 347 NE ARG A 26 -2.365 -9.800 11.104 1.00 1.00 N ATOM 348 CZ ARG A 26 -2.050 -10.717 11.975 1.00 1.00 C ATOM 349 NH1 ARG A 26 -1.726 -10.352 13.186 1.00 1.00 N ATOM 350 NH2 ARG A 26 -2.068 -11.969 11.608 1.00 1.00 N ATOM 0 H ARG A 26 -1.688 -8.355 6.481 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.552 -8.788 7.245 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.651 -9.849 8.731 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -2.263 -8.195 9.159 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -4.733 -7.869 9.785 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.961 -9.589 9.542 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.562 -8.165 11.760 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -4.383 -9.713 11.781 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.719 -9.561 10.352 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.722 -9.363 13.437 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.477 -11.056 13.881 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -2.326 -12.217 10.653 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -1.824 -12.700 12.276 1.00 1.00 H new ATOM 364 N GLY A 27 -2.773 -6.246 6.620 1.00 1.00 N ATOM 365 CA GLY A 27 -2.778 -4.754 6.550 1.00 1.00 C ATOM 366 C GLY A 27 -1.559 -4.223 5.779 1.00 1.00 C ATOM 367 O GLY A 27 -0.621 -4.949 5.512 1.00 1.00 O ATOM 0 H GLY A 27 -2.091 -6.714 6.023 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.693 -4.414 6.065 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -2.780 -4.341 7.559 1.00 1.00 H new ATOM 371 N GLY A 28 -1.604 -2.958 5.442 1.00 1.00 N ATOM 372 CA GLY A 28 -0.469 -2.346 4.688 1.00 1.00 C ATOM 373 C GLY A 28 -0.634 -0.821 4.613 1.00 1.00 C ATOM 374 O GLY A 28 -1.724 -0.308 4.766 1.00 1.00 O ATOM 0 H GLY A 28 -2.375 -2.325 5.656 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.474 -2.592 5.176 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.426 -2.763 3.682 1.00 1.00 H new ATOM 378 N TYR A 29 0.454 -0.125 4.383 1.00 1.00 N ATOM 379 CA TYR A 29 0.362 1.359 4.299 1.00 1.00 C ATOM 380 C TYR A 29 1.382 1.930 3.318 1.00 1.00 C ATOM 381 O TYR A 29 2.364 1.289 2.988 1.00 1.00 O ATOM 382 CB TYR A 29 0.647 1.949 5.687 1.00 1.00 C ATOM 383 CG TYR A 29 1.932 1.343 6.249 1.00 1.00 C ATOM 384 CD1 TYR A 29 1.930 0.066 6.761 1.00 1.00 C ATOM 385 CD2 TYR A 29 3.105 2.074 6.267 1.00 1.00 C ATOM 386 CE1 TYR A 29 3.082 -0.477 7.288 1.00 1.00 C ATOM 387 CE2 TYR A 29 4.257 1.528 6.794 1.00 1.00 C ATOM 388 CZ TYR A 29 4.255 0.247 7.309 1.00 1.00 C ATOM 389 OH TYR A 29 5.406 -0.298 7.838 1.00 1.00 O ATOM 0 H TYR A 29 1.387 -0.517 4.252 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.638 1.619 3.952 1.00 1.00 H new ATOM 0 HB2 TYR A 29 0.744 3.033 5.620 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.187 1.744 6.358 1.00 1.00 H new ATOM 0 HD1 TYR A 29 1.020 -0.515 6.750 1.00 1.00 H new ATOM 0 HD2 TYR A 29 3.120 3.077 5.867 1.00 1.00 H new ATOM 0 HE1 TYR A 29 3.066 -1.480 7.689 1.00 1.00 H new ATOM 0 HE2 TYR A 29 5.168 2.108 6.804 1.00 1.00 H new ATOM 0 HH TYR A 29 6.137 0.351 7.770 1.00 1.00 H new ATOM 399 N CYS A 30 1.128 3.131 2.869 1.00 1.00 N ATOM 400 CA CYS A 30 2.068 3.768 1.915 1.00 1.00 C ATOM 401 C CYS A 30 3.196 4.457 2.676 1.00 1.00 C ATOM 402 O CYS A 30 3.048 5.566 3.154 1.00 1.00 O ATOM 403 CB CYS A 30 1.295 4.804 1.079 1.00 1.00 C ATOM 404 SG CYS A 30 1.310 4.596 -0.717 1.00 1.00 S ATOM 0 H CYS A 30 0.314 3.691 3.123 1.00 1.00 H new ATOM 0 HA CYS A 30 2.500 3.010 1.262 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.257 4.799 1.411 1.00 1.00 H new ATOM 0 HB3 CYS A 30 1.698 5.791 1.308 1.00 1.00 H new ATOM 409 N ASN A 31 4.300 3.780 2.786 1.00 1.00 N ATOM 410 CA ASN A 31 5.442 4.378 3.511 1.00 1.00 C ATOM 411 C ASN A 31 5.774 5.762 2.957 1.00 1.00 C ATOM 412 O ASN A 31 6.009 5.918 1.777 1.00 1.00 O ATOM 413 CB ASN A 31 6.647 3.469 3.330 1.00 1.00 C ATOM 414 CG ASN A 31 6.587 2.337 4.360 1.00 1.00 C ATOM 415 OD1 ASN A 31 5.570 1.695 4.529 1.00 1.00 O ATOM 416 ND2 ASN A 31 7.649 2.060 5.063 1.00 1.00 N ATOM 0 H ASN A 31 4.458 2.846 2.408 1.00 1.00 H new ATOM 0 HA ASN A 31 5.184 4.482 4.565 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.658 3.057 2.321 1.00 1.00 H new ATOM 0 HB3 ASN A 31 7.568 4.039 3.452 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.623 1.307 5.751 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.506 2.596 4.925 1.00 1.00 H new ATOM 423 N GLY A 32 5.781 6.745 3.821 1.00 1.00 N ATOM 424 CA GLY A 32 6.099 8.129 3.355 1.00 1.00 C ATOM 425 C GLY A 32 7.300 8.112 2.404 1.00 1.00 C ATOM 426 O GLY A 32 7.529 9.053 1.671 1.00 1.00 O ATOM 0 H GLY A 32 5.583 6.652 4.817 1.00 1.00 H new ATOM 0 HA2 GLY A 32 5.233 8.557 2.849 1.00 1.00 H new ATOM 0 HA3 GLY A 32 6.315 8.767 4.212 1.00 1.00 H new ATOM 430 N LYS A 33 8.046 7.043 2.435 1.00 1.00 N ATOM 431 CA LYS A 33 9.225 6.948 1.541 1.00 1.00 C ATOM 432 C LYS A 33 8.787 6.742 0.094 1.00 1.00 C ATOM 433 O LYS A 33 9.602 6.519 -0.777 1.00 1.00 O ATOM 434 CB LYS A 33 10.063 5.736 1.981 1.00 1.00 C ATOM 435 CG LYS A 33 11.357 5.678 1.164 1.00 1.00 C ATOM 436 CD LYS A 33 12.433 4.951 1.975 1.00 1.00 C ATOM 437 CE LYS A 33 13.382 4.232 1.018 1.00 1.00 C ATOM 438 NZ LYS A 33 12.682 3.108 0.332 1.00 1.00 N ATOM 0 H LYS A 33 7.888 6.236 3.039 1.00 1.00 H new ATOM 0 HA LYS A 33 9.802 7.871 1.605 1.00 1.00 H new ATOM 0 HB2 LYS A 33 10.296 5.809 3.043 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.493 4.818 1.842 1.00 1.00 H new ATOM 0 HG2 LYS A 33 11.183 5.159 0.221 1.00 1.00 H new ATOM 0 HG3 LYS A 33 11.690 6.686 0.916 1.00 1.00 H new ATOM 0 HD2 LYS A 33 12.986 5.662 2.588 1.00 1.00 H new ATOM 0 HD3 LYS A 33 11.971 4.235 2.655 1.00 1.00 H new ATOM 0 HE2 LYS A 33 13.763 4.936 0.278 1.00 1.00 H new ATOM 0 HE3 LYS A 33 14.242 3.850 1.568 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 13.363 2.349 0.127 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 11.929 2.741 0.948 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 12.266 3.450 -0.558 1.00 1.00 H new ATOM 452 N ALA A 34 7.500 6.829 -0.132 1.00 1.00 N ATOM 453 CA ALA A 34 6.978 6.639 -1.515 1.00 1.00 C ATOM 454 C ALA A 34 7.018 5.163 -1.899 1.00 1.00 C ATOM 455 O ALA A 34 7.377 4.811 -3.006 1.00 1.00 O ATOM 456 CB ALA A 34 7.860 7.436 -2.489 1.00 1.00 C ATOM 0 H ALA A 34 6.794 7.022 0.578 1.00 1.00 H new ATOM 0 HA ALA A 34 5.946 6.988 -1.561 1.00 1.00 H new ATOM 0 HB1 ALA A 34 7.489 7.306 -3.506 1.00 1.00 H new ATOM 0 HB2 ALA A 34 7.831 8.493 -2.225 1.00 1.00 H new ATOM 0 HB3 ALA A 34 8.887 7.075 -2.429 1.00 1.00 H new ATOM 462 N VAL A 35 6.649 4.328 -0.970 1.00 1.00 N ATOM 463 CA VAL A 35 6.653 2.869 -1.242 1.00 1.00 C ATOM 464 C VAL A 35 5.503 2.190 -0.505 1.00 1.00 C ATOM 465 O VAL A 35 5.123 2.613 0.569 1.00 1.00 O ATOM 466 CB VAL A 35 7.979 2.292 -0.727 1.00 1.00 C ATOM 467 CG1 VAL A 35 7.903 0.763 -0.768 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.130 2.771 -1.622 1.00 1.00 C ATOM 0 H VAL A 35 6.345 4.595 -0.034 1.00 1.00 H new ATOM 0 HA VAL A 35 6.539 2.696 -2.312 1.00 1.00 H new ATOM 0 HB VAL A 35 8.156 2.628 0.295 1.00 1.00 H new ATOM 0 HG11 VAL A 35 8.840 0.342 -0.404 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.083 0.422 -0.136 1.00 1.00 H new ATOM 0 HG13 VAL A 35 7.732 0.435 -1.793 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.071 2.361 -1.255 1.00 1.00 H new ATOM 0 HG22 VAL A 35 8.961 2.433 -2.644 1.00 1.00 H new ATOM 0 HG23 VAL A 35 9.177 3.860 -1.603 1.00 1.00 H new ATOM 478 N CYS A 36 4.973 1.151 -1.093 1.00 1.00 N ATOM 479 CA CYS A 36 3.844 0.434 -0.440 1.00 1.00 C ATOM 480 C CYS A 36 4.320 -0.849 0.235 1.00 1.00 C ATOM 481 O CYS A 36 4.647 -1.813 -0.430 1.00 1.00 O ATOM 482 CB CYS A 36 2.817 0.068 -1.519 1.00 1.00 C ATOM 483 SG CYS A 36 1.460 -1.027 -1.032 1.00 1.00 S ATOM 0 H CYS A 36 5.272 0.771 -1.991 1.00 1.00 H new ATOM 0 HA CYS A 36 3.409 1.083 0.320 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.384 0.993 -1.901 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.349 -0.401 -2.347 1.00 1.00 H new ATOM 488 N VAL A 37 4.344 -0.832 1.546 1.00 1.00 N ATOM 489 CA VAL A 37 4.791 -2.040 2.295 1.00 1.00 C ATOM 490 C VAL A 37 3.620 -2.658 3.046 1.00 1.00 C ATOM 491 O VAL A 37 2.885 -1.972 3.730 1.00 1.00 O ATOM 492 CB VAL A 37 5.863 -1.622 3.311 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.489 -2.877 3.929 1.00 1.00 C ATOM 494 CG2 VAL A 37 6.951 -0.824 2.595 1.00 1.00 C ATOM 0 H VAL A 37 4.074 -0.036 2.124 1.00 1.00 H new ATOM 0 HA VAL A 37 5.191 -2.770 1.591 1.00 1.00 H new ATOM 0 HB VAL A 37 5.410 -1.011 4.092 1.00 1.00 H new ATOM 0 HG11 VAL A 37 7.251 -2.585 4.651 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.717 -3.459 4.432 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.945 -3.480 3.144 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.715 -0.525 3.313 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.404 -1.441 1.819 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.512 0.064 2.141 1.00 1.00 H new ATOM 504 N CYS A 38 3.466 -3.943 2.905 1.00 1.00 N ATOM 505 CA CYS A 38 2.359 -4.623 3.594 1.00 1.00 C ATOM 506 C CYS A 38 2.662 -4.839 5.075 1.00 1.00 C ATOM 507 O CYS A 38 3.654 -4.355 5.586 1.00 1.00 O ATOM 508 CB CYS A 38 2.155 -5.970 2.925 1.00 1.00 C ATOM 509 SG CYS A 38 1.412 -5.978 1.272 1.00 1.00 S ATOM 0 H CYS A 38 4.064 -4.545 2.340 1.00 1.00 H new ATOM 0 HA CYS A 38 1.465 -4.003 3.528 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.124 -6.464 2.861 1.00 1.00 H new ATOM 0 HB3 CYS A 38 1.530 -6.579 3.578 1.00 1.00 H new ATOM 514 N ARG A 39 1.799 -5.564 5.737 1.00 1.00 N ATOM 515 CA ARG A 39 2.015 -5.822 7.177 1.00 1.00 C ATOM 516 C ARG A 39 1.085 -6.928 7.674 1.00 1.00 C ATOM 517 O ARG A 39 -0.120 -6.884 7.457 1.00 1.00 O ATOM 518 CB ARG A 39 1.726 -4.521 7.953 1.00 1.00 C ATOM 519 CG ARG A 39 2.219 -4.657 9.401 1.00 1.00 C ATOM 520 CD ARG A 39 2.530 -3.265 9.954 1.00 1.00 C ATOM 521 NE ARG A 39 2.545 -3.327 11.443 1.00 1.00 N ATOM 522 CZ ARG A 39 1.549 -2.817 12.117 1.00 1.00 C ATOM 523 NH1 ARG A 39 0.450 -3.512 12.243 1.00 1.00 N ATOM 524 NH2 ARG A 39 1.685 -1.627 12.637 1.00 1.00 N ATOM 0 H ARG A 39 0.959 -5.984 5.338 1.00 1.00 H new ATOM 0 HA ARG A 39 3.044 -6.144 7.336 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.222 -3.680 7.468 1.00 1.00 H new ATOM 0 HB3 ARG A 39 0.657 -4.310 7.942 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.460 -5.144 10.013 1.00 1.00 H new ATOM 0 HG3 ARG A 39 3.109 -5.284 9.438 1.00 1.00 H new ATOM 0 HD2 ARG A 39 3.494 -2.919 9.582 1.00 1.00 H new ATOM 0 HD3 ARG A 39 1.782 -2.549 9.614 1.00 1.00 H new ATOM 0 HE ARG A 39 3.326 -3.764 11.932 1.00 1.00 H new ATOM 0 HH11 ARG A 39 0.380 -4.437 11.819 1.00 1.00 H new ATOM 0 HH12 ARG A 39 -0.338 -3.130 12.766 1.00 1.00 H new ATOM 0 HH21 ARG A 39 2.557 -1.113 12.513 1.00 1.00 H new ATOM 0 HH22 ARG A 39 0.919 -1.211 13.167 1.00 1.00 H new ATOM 538 N ASN A 40 1.665 -7.911 8.320 1.00 1.00 N ATOM 539 CA ASN A 40 0.859 -9.030 8.840 1.00 1.00 C ATOM 540 C ASN A 40 1.632 -9.818 9.898 1.00 1.00 C ATOM 541 O ASN A 40 1.115 -9.899 11.000 1.00 1.00 O ATOM 542 CB ASN A 40 0.539 -9.960 7.671 1.00 1.00 C ATOM 543 CG ASN A 40 0.525 -11.401 8.152 1.00 1.00 C ATOM 544 OD1 ASN A 40 -0.461 -11.896 8.659 1.00 1.00 O ATOM 545 ND2 ASN A 40 1.606 -12.105 8.009 1.00 1.00 N ATOM 546 OXT ASN A 40 2.696 -10.299 9.543 1.00 1.00 O ATOM 0 H ASN A 40 2.666 -7.975 8.504 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.048 -8.637 9.299 1.00 1.00 H new ATOM 0 HB2 ASN A 40 -0.429 -9.700 7.242 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.281 -9.837 6.882 1.00 1.00 H new ATOM 0 HD21 ASN A 40 1.628 -13.075 8.323 1.00 1.00 H new ATOM 0 HD22 ASN A 40 2.434 -11.688 7.583 1.00 1.00 H new TER 553 ASN A 40