USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 38:sc= 0.665 USER MOD Single : A 7 SER OG : rot 180:sc= 0.126 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0295 X(o=-0.029,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -4.41! C(o=-4.4!,f=-6.1!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -2.57 K(o=-2.6,f=-4.9!) USER MOD Single : A 25 ASN : amide:sc= -6.82! C(o=-6.8!,f=-10!) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.235 USER MOD Single : A 31 ASN : amide:sc= -3.26! C(o=-3.3!,f=-13!) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= -0.298 (180deg=-0.952) USER MOD Single : A 40 ASN : amide:sc= -1.53! C(o=-1.5!,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.857 0.083 -6.709 1.00 1.00 N ATOM 2 CA ALA A 1 2.664 0.713 -6.092 1.00 1.00 C ATOM 3 C ALA A 1 3.059 2.018 -5.406 1.00 1.00 C ATOM 4 O ALA A 1 3.041 2.114 -4.196 1.00 1.00 O ATOM 5 CB ALA A 1 2.066 -0.230 -5.038 1.00 1.00 C ATOM 0 H1 ALA A 1 3.579 -0.805 -7.174 1.00 1.00 H new ATOM 0 H2 ALA A 1 4.266 0.730 -7.414 1.00 1.00 H new ATOM 0 H3 ALA A 1 4.563 -0.118 -5.973 1.00 1.00 H new ATOM 0 HA ALA A 1 1.932 0.913 -6.875 1.00 1.00 H new ATOM 0 HB1 ALA A 1 1.190 0.237 -4.587 1.00 1.00 H new ATOM 0 HB2 ALA A 1 1.774 -1.167 -5.512 1.00 1.00 H new ATOM 0 HB3 ALA A 1 2.808 -0.430 -4.265 1.00 1.00 H new ATOM 13 N THR A 2 3.407 2.998 -6.195 1.00 1.00 N ATOM 14 CA THR A 2 3.804 4.301 -5.601 1.00 1.00 C ATOM 15 C THR A 2 2.585 5.190 -5.367 1.00 1.00 C ATOM 16 O THR A 2 1.894 5.556 -6.299 1.00 1.00 O ATOM 17 CB THR A 2 4.754 5.004 -6.575 1.00 1.00 C ATOM 18 OG1 THR A 2 4.097 4.976 -7.828 1.00 1.00 O ATOM 19 CG2 THR A 2 6.025 4.174 -6.787 1.00 1.00 C ATOM 0 H THR A 2 3.433 2.952 -7.214 1.00 1.00 H new ATOM 0 HA THR A 2 4.288 4.122 -4.641 1.00 1.00 H new ATOM 0 HB THR A 2 5.002 5.996 -6.198 1.00 1.00 H new ATOM 0 HG1 THR A 2 3.136 5.115 -7.697 1.00 1.00 H new ATOM 0 HG21 THR A 2 6.686 4.692 -7.482 1.00 1.00 H new ATOM 0 HG22 THR A 2 6.535 4.040 -5.833 1.00 1.00 H new ATOM 0 HG23 THR A 2 5.759 3.200 -7.197 1.00 1.00 H new ATOM 27 N CYS A 3 2.344 5.517 -4.128 1.00 1.00 N ATOM 28 CA CYS A 3 1.177 6.382 -3.814 1.00 1.00 C ATOM 29 C CYS A 3 1.447 7.820 -4.237 1.00 1.00 C ATOM 30 O CYS A 3 2.536 8.325 -4.056 1.00 1.00 O ATOM 31 CB CYS A 3 0.946 6.348 -2.297 1.00 1.00 C ATOM 32 SG CYS A 3 2.320 5.785 -1.261 1.00 1.00 S ATOM 0 H CYS A 3 2.901 5.224 -3.325 1.00 1.00 H new ATOM 0 HA CYS A 3 0.302 6.016 -4.352 1.00 1.00 H new ATOM 0 HB2 CYS A 3 0.670 7.352 -1.975 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.089 5.704 -2.101 1.00 1.00 H new ATOM 37 N ASP A 4 0.452 8.456 -4.791 1.00 1.00 N ATOM 38 CA ASP A 4 0.642 9.863 -5.231 1.00 1.00 C ATOM 39 C ASP A 4 1.966 10.009 -5.974 1.00 1.00 C ATOM 40 O ASP A 4 2.236 9.283 -6.909 1.00 1.00 O ATOM 41 CB ASP A 4 0.657 10.760 -3.982 1.00 1.00 C ATOM 42 CG ASP A 4 0.430 12.216 -4.402 1.00 1.00 C ATOM 43 OD1 ASP A 4 -0.731 12.570 -4.515 1.00 1.00 O ATOM 44 OD2 ASP A 4 1.428 12.894 -4.581 1.00 1.00 O ATOM 0 H ASP A 4 -0.476 8.065 -4.956 1.00 1.00 H new ATOM 0 HA ASP A 4 -0.168 10.152 -5.901 1.00 1.00 H new ATOM 0 HB2 ASP A 4 -0.119 10.445 -3.285 1.00 1.00 H new ATOM 0 HB3 ASP A 4 1.610 10.664 -3.462 1.00 1.00 H new ATOM 50 N LEU A 5 2.777 10.942 -5.546 1.00 1.00 N ATOM 51 CA LEU A 5 4.082 11.133 -6.226 1.00 1.00 C ATOM 52 C LEU A 5 5.029 11.969 -5.374 1.00 1.00 C ATOM 53 O LEU A 5 6.174 11.608 -5.183 1.00 1.00 O ATOM 54 CB LEU A 5 3.839 11.860 -7.554 1.00 1.00 C ATOM 55 CG LEU A 5 4.334 10.977 -8.700 1.00 1.00 C ATOM 56 CD1 LEU A 5 3.976 11.639 -10.030 1.00 1.00 C ATOM 57 CD2 LEU A 5 5.852 10.828 -8.599 1.00 1.00 C ATOM 0 H LEU A 5 2.591 11.570 -4.764 1.00 1.00 H new ATOM 0 HA LEU A 5 4.537 10.156 -6.391 1.00 1.00 H new ATOM 0 HB2 LEU A 5 2.778 12.077 -7.676 1.00 1.00 H new ATOM 0 HB3 LEU A 5 4.362 12.816 -7.562 1.00 1.00 H new ATOM 0 HG LEU A 5 3.866 9.994 -8.641 1.00 1.00 H new ATOM 0 HD11 LEU A 5 4.326 11.015 -10.853 1.00 1.00 H new ATOM 0 HD12 LEU A 5 2.895 11.757 -10.098 1.00 1.00 H new ATOM 0 HD13 LEU A 5 4.452 12.618 -10.089 1.00 1.00 H new ATOM 0 HD21 LEU A 5 6.211 10.199 -9.414 1.00 1.00 H new ATOM 0 HD22 LEU A 5 6.319 11.810 -8.666 1.00 1.00 H new ATOM 0 HD23 LEU A 5 6.110 10.368 -7.645 1.00 1.00 H new ATOM 69 N LEU A 6 4.541 13.069 -4.881 1.00 1.00 N ATOM 70 CA LEU A 6 5.409 13.931 -4.039 1.00 1.00 C ATOM 71 C LEU A 6 4.576 14.826 -3.133 1.00 1.00 C ATOM 72 O LEU A 6 4.874 15.990 -2.963 1.00 1.00 O ATOM 73 CB LEU A 6 6.255 14.817 -4.961 1.00 1.00 C ATOM 74 CG LEU A 6 7.574 15.149 -4.258 1.00 1.00 C ATOM 75 CD1 LEU A 6 8.604 14.069 -4.588 1.00 1.00 C ATOM 76 CD2 LEU A 6 8.083 16.503 -4.755 1.00 1.00 C ATOM 0 H LEU A 6 3.589 13.406 -5.022 1.00 1.00 H new ATOM 0 HA LEU A 6 6.039 13.295 -3.417 1.00 1.00 H new ATOM 0 HB2 LEU A 6 6.449 14.304 -5.903 1.00 1.00 H new ATOM 0 HB3 LEU A 6 5.716 15.733 -5.202 1.00 1.00 H new ATOM 0 HG LEU A 6 7.418 15.190 -3.180 1.00 1.00 H new ATOM 0 HD11 LEU A 6 9.546 14.300 -4.090 1.00 1.00 H new ATOM 0 HD12 LEU A 6 8.239 13.101 -4.244 1.00 1.00 H new ATOM 0 HD13 LEU A 6 8.762 14.035 -5.666 1.00 1.00 H new ATOM 0 HD21 LEU A 6 9.022 16.744 -4.257 1.00 1.00 H new ATOM 0 HD22 LEU A 6 8.244 16.458 -5.832 1.00 1.00 H new ATOM 0 HD23 LEU A 6 7.346 17.274 -4.531 1.00 1.00 H new ATOM 88 N SER A 7 3.545 14.269 -2.567 1.00 1.00 N ATOM 89 CA SER A 7 2.686 15.077 -1.670 1.00 1.00 C ATOM 90 C SER A 7 3.400 15.339 -0.349 1.00 1.00 C ATOM 91 O SER A 7 4.576 15.068 -0.213 1.00 1.00 O ATOM 92 CB SER A 7 1.401 14.290 -1.384 1.00 1.00 C ATOM 93 OG SER A 7 0.442 15.292 -1.080 1.00 1.00 O ATOM 0 H SER A 7 3.263 13.296 -2.687 1.00 1.00 H new ATOM 0 HA SER A 7 2.460 16.029 -2.151 1.00 1.00 H new ATOM 0 HB2 SER A 7 1.097 13.696 -2.246 1.00 1.00 H new ATOM 0 HB3 SER A 7 1.534 13.599 -0.551 1.00 1.00 H new ATOM 0 HG SER A 7 -0.421 14.870 -0.884 1.00 1.00 H new ATOM 99 N GLY A 8 2.677 15.865 0.599 1.00 1.00 N ATOM 100 CA GLY A 8 3.307 16.146 1.917 1.00 1.00 C ATOM 101 C GLY A 8 3.945 14.870 2.470 1.00 1.00 C ATOM 102 O GLY A 8 5.091 14.576 2.194 1.00 1.00 O ATOM 0 H GLY A 8 1.690 16.110 0.520 1.00 1.00 H new ATOM 0 HA2 GLY A 8 4.063 16.924 1.810 1.00 1.00 H new ATOM 0 HA3 GLY A 8 2.559 16.521 2.615 1.00 1.00 H new ATOM 106 N THR A 9 3.179 14.140 3.241 1.00 1.00 N ATOM 107 CA THR A 9 3.698 12.887 3.823 1.00 1.00 C ATOM 108 C THR A 9 3.192 11.678 3.040 1.00 1.00 C ATOM 109 O THR A 9 3.832 11.224 2.113 1.00 1.00 O ATOM 110 CB THR A 9 3.202 12.785 5.266 1.00 1.00 C ATOM 111 OG1 THR A 9 3.828 13.854 5.954 1.00 1.00 O ATOM 112 CG2 THR A 9 3.745 11.520 5.942 1.00 1.00 C ATOM 0 H THR A 9 2.215 14.367 3.487 1.00 1.00 H new ATOM 0 HA THR A 9 4.787 12.897 3.784 1.00 1.00 H new ATOM 0 HB THR A 9 2.112 12.789 5.283 1.00 1.00 H new ATOM 0 HG1 THR A 9 3.549 13.847 6.893 1.00 1.00 H new ATOM 0 HG21 THR A 9 3.379 11.470 6.967 1.00 1.00 H new ATOM 0 HG22 THR A 9 3.408 10.641 5.393 1.00 1.00 H new ATOM 0 HG23 THR A 9 4.835 11.549 5.947 1.00 1.00 H new ATOM 120 N GLY A 10 2.047 11.181 3.426 1.00 1.00 N ATOM 121 CA GLY A 10 1.480 9.997 2.714 1.00 1.00 C ATOM 122 C GLY A 10 0.009 9.794 3.090 1.00 1.00 C ATOM 123 O GLY A 10 -0.309 9.000 3.952 1.00 1.00 O ATOM 0 H GLY A 10 1.483 11.539 4.197 1.00 1.00 H new ATOM 0 HA2 GLY A 10 1.569 10.137 1.637 1.00 1.00 H new ATOM 0 HA3 GLY A 10 2.052 9.105 2.968 1.00 1.00 H new ATOM 127 N ILE A 11 -0.855 10.518 2.431 1.00 1.00 N ATOM 128 CA ILE A 11 -2.298 10.388 2.730 1.00 1.00 C ATOM 129 C ILE A 11 -2.808 8.988 2.387 1.00 1.00 C ATOM 130 O ILE A 11 -3.700 8.474 3.034 1.00 1.00 O ATOM 131 CB ILE A 11 -3.056 11.413 1.872 1.00 1.00 C ATOM 132 CG1 ILE A 11 -2.989 12.813 2.511 1.00 1.00 C ATOM 133 CG2 ILE A 11 -4.527 10.965 1.730 1.00 1.00 C ATOM 134 CD1 ILE A 11 -4.020 12.967 3.646 1.00 1.00 C ATOM 0 H ILE A 11 -0.619 11.191 1.701 1.00 1.00 H new ATOM 0 HA ILE A 11 -2.459 10.562 3.794 1.00 1.00 H new ATOM 0 HB ILE A 11 -2.591 11.467 0.887 1.00 1.00 H new ATOM 0 HG12 ILE A 11 -1.987 12.988 2.903 1.00 1.00 H new ATOM 0 HG13 ILE A 11 -3.170 13.571 1.749 1.00 1.00 H new ATOM 0 HG21 ILE A 11 -5.071 11.688 1.122 1.00 1.00 H new ATOM 0 HG22 ILE A 11 -4.565 9.987 1.251 1.00 1.00 H new ATOM 0 HG23 ILE A 11 -4.985 10.903 2.717 1.00 1.00 H new ATOM 0 HD11 ILE A 11 -3.944 13.967 4.073 1.00 1.00 H new ATOM 0 HD12 ILE A 11 -5.024 12.818 3.248 1.00 1.00 H new ATOM 0 HD13 ILE A 11 -3.822 12.225 4.420 1.00 1.00 H new ATOM 146 N ASN A 12 -2.233 8.396 1.376 1.00 1.00 N ATOM 147 CA ASN A 12 -2.674 7.032 0.976 1.00 1.00 C ATOM 148 C ASN A 12 -2.547 6.048 2.136 1.00 1.00 C ATOM 149 O ASN A 12 -1.955 6.355 3.150 1.00 1.00 O ATOM 150 CB ASN A 12 -1.780 6.555 -0.176 1.00 1.00 C ATOM 151 CG ASN A 12 -2.636 6.358 -1.431 1.00 1.00 C ATOM 152 OD1 ASN A 12 -2.637 5.306 -2.034 1.00 1.00 O ATOM 153 ND2 ASN A 12 -3.377 7.347 -1.855 1.00 1.00 N ATOM 0 H ASN A 12 -1.482 8.796 0.814 1.00 1.00 H new ATOM 0 HA ASN A 12 -3.720 7.074 0.674 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -0.994 7.285 -0.368 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -1.288 5.620 0.093 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -3.952 7.232 -2.689 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.380 8.234 -1.352 1.00 1.00 H new ATOM 160 N HIS A 13 -3.108 4.876 1.962 1.00 1.00 N ATOM 161 CA HIS A 13 -3.033 3.860 3.044 1.00 1.00 C ATOM 162 C HIS A 13 -3.833 2.612 2.681 1.00 1.00 C ATOM 163 O HIS A 13 -3.375 1.502 2.864 1.00 1.00 O ATOM 164 CB HIS A 13 -3.638 4.466 4.321 1.00 1.00 C ATOM 165 CG HIS A 13 -2.526 4.893 5.289 1.00 1.00 C ATOM 166 ND1 HIS A 13 -1.301 4.952 5.009 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.617 5.309 6.605 1.00 1.00 C ATOM 168 CE1 HIS A 13 -0.622 5.362 6.007 1.00 1.00 C ATOM 169 NE2 HIS A 13 -1.383 5.610 7.065 1.00 1.00 N ATOM 0 H HIS A 13 -3.610 4.586 1.123 1.00 1.00 H new ATOM 0 HA HIS A 13 -1.990 3.580 3.190 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.257 5.326 4.065 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -4.289 3.737 4.804 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.531 5.382 7.175 1.00 1.00 H new ATOM 0 HE1 HIS A 13 0.450 5.493 5.993 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -1.107 5.943 7.989 1.00 1.00 H new ATOM 178 N SER A 14 -5.014 2.819 2.177 1.00 1.00 N ATOM 179 CA SER A 14 -5.862 1.665 1.800 1.00 1.00 C ATOM 180 C SER A 14 -5.259 0.866 0.643 1.00 1.00 C ATOM 181 O SER A 14 -5.200 -0.348 0.700 1.00 1.00 O ATOM 182 CB SER A 14 -7.235 2.198 1.364 1.00 1.00 C ATOM 183 OG SER A 14 -7.707 1.226 0.443 1.00 1.00 O ATOM 0 H SER A 14 -5.426 3.737 2.011 1.00 1.00 H new ATOM 0 HA SER A 14 -5.942 1.002 2.662 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.910 2.303 2.213 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.152 3.180 0.899 1.00 1.00 H new ATOM 0 HG SER A 14 -8.591 1.491 0.112 1.00 1.00 H new ATOM 189 N ALA A 15 -4.831 1.556 -0.381 1.00 1.00 N ATOM 190 CA ALA A 15 -4.230 0.843 -1.544 1.00 1.00 C ATOM 191 C ALA A 15 -3.302 -0.275 -1.081 1.00 1.00 C ATOM 192 O ALA A 15 -3.567 -1.444 -1.304 1.00 1.00 O ATOM 193 CB ALA A 15 -3.415 1.852 -2.366 1.00 1.00 C ATOM 0 H ALA A 15 -4.871 2.572 -0.462 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.031 0.406 -2.141 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -2.968 1.347 -3.222 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.070 2.649 -2.717 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -2.628 2.277 -1.743 1.00 1.00 H new ATOM 199 N CYS A 16 -2.228 0.106 -0.449 1.00 1.00 N ATOM 200 CA CYS A 16 -1.274 -0.917 0.035 1.00 1.00 C ATOM 201 C CYS A 16 -2.007 -2.023 0.786 1.00 1.00 C ATOM 202 O CYS A 16 -1.847 -3.186 0.483 1.00 1.00 O ATOM 203 CB CYS A 16 -0.284 -0.245 0.999 1.00 1.00 C ATOM 204 SG CYS A 16 0.316 1.409 0.572 1.00 1.00 S ATOM 0 H CYS A 16 -1.975 1.074 -0.250 1.00 1.00 H new ATOM 0 HA CYS A 16 -0.756 -1.351 -0.820 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.757 -0.187 1.979 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.582 -0.900 1.101 1.00 1.00 H new ATOM 209 N ALA A 17 -2.816 -1.635 1.741 1.00 1.00 N ATOM 210 CA ALA A 17 -3.566 -2.654 2.527 1.00 1.00 C ATOM 211 C ALA A 17 -4.587 -3.380 1.663 1.00 1.00 C ATOM 212 O ALA A 17 -5.109 -4.407 2.053 1.00 1.00 O ATOM 213 CB ALA A 17 -4.305 -1.938 3.666 1.00 1.00 C ATOM 0 H ALA A 17 -2.986 -0.665 2.006 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.859 -3.388 2.912 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.861 -2.668 4.254 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.583 -1.431 4.306 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.996 -1.206 3.248 1.00 1.00 H new ATOM 219 N ALA A 18 -4.859 -2.841 0.510 1.00 1.00 N ATOM 220 CA ALA A 18 -5.842 -3.505 -0.370 1.00 1.00 C ATOM 221 C ALA A 18 -5.243 -4.776 -0.924 1.00 1.00 C ATOM 222 O ALA A 18 -5.721 -5.868 -0.660 1.00 1.00 O ATOM 223 CB ALA A 18 -6.183 -2.560 -1.528 1.00 1.00 C ATOM 0 H ALA A 18 -4.447 -1.981 0.147 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.743 -3.746 0.195 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.908 -3.038 -2.186 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.606 -1.637 -1.132 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -5.278 -2.332 -2.091 1.00 1.00 H new ATOM 229 N HIS A 19 -4.197 -4.627 -1.678 1.00 1.00 N ATOM 230 CA HIS A 19 -3.576 -5.830 -2.233 1.00 1.00 C ATOM 231 C HIS A 19 -3.206 -6.757 -1.088 1.00 1.00 C ATOM 232 O HIS A 19 -3.565 -7.908 -1.088 1.00 1.00 O ATOM 233 CB HIS A 19 -2.301 -5.458 -3.005 1.00 1.00 C ATOM 234 CG HIS A 19 -2.247 -3.949 -3.222 1.00 1.00 C ATOM 235 ND1 HIS A 19 -3.086 -3.275 -3.880 1.00 1.00 N ATOM 236 CD2 HIS A 19 -1.313 -3.038 -2.783 1.00 1.00 C ATOM 237 CE1 HIS A 19 -2.767 -2.040 -3.891 1.00 1.00 C ATOM 238 NE2 HIS A 19 -1.650 -1.803 -3.216 1.00 1.00 N ATOM 0 H HIS A 19 -3.759 -3.739 -1.925 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.275 -6.319 -2.912 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -1.421 -5.786 -2.451 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -2.284 -5.973 -3.965 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -0.445 -3.274 -2.185 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -3.341 -1.275 -4.393 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -1.169 -0.917 -3.063 1.00 1.00 H new ATOM 247 N CYS A 20 -2.551 -6.202 -0.095 1.00 1.00 N ATOM 248 CA CYS A 20 -2.135 -7.019 1.075 1.00 1.00 C ATOM 249 C CYS A 20 -3.268 -7.911 1.527 1.00 1.00 C ATOM 250 O CYS A 20 -3.113 -9.104 1.690 1.00 1.00 O ATOM 251 CB CYS A 20 -1.807 -6.062 2.226 1.00 1.00 C ATOM 252 SG CYS A 20 -0.330 -6.407 3.207 1.00 1.00 S ATOM 0 H CYS A 20 -2.289 -5.217 -0.050 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.278 -7.633 0.798 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -1.708 -5.059 1.811 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -2.662 -6.044 2.902 1.00 1.00 H new ATOM 257 N LEU A 21 -4.413 -7.331 1.660 1.00 1.00 N ATOM 258 CA LEU A 21 -5.550 -8.137 2.115 1.00 1.00 C ATOM 259 C LEU A 21 -5.697 -9.369 1.247 1.00 1.00 C ATOM 260 O LEU A 21 -5.500 -10.483 1.709 1.00 1.00 O ATOM 261 CB LEU A 21 -6.823 -7.289 2.015 1.00 1.00 C ATOM 262 CG LEU A 21 -7.271 -6.900 3.425 1.00 1.00 C ATOM 263 CD1 LEU A 21 -8.337 -5.810 3.331 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.866 -8.123 4.126 1.00 1.00 C ATOM 0 H LEU A 21 -4.607 -6.347 1.476 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.385 -8.451 3.146 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.635 -6.396 1.419 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.610 -7.849 1.510 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.415 -6.533 3.991 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.660 -5.529 4.334 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.922 -4.938 2.826 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.191 -6.184 2.766 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.186 -7.847 5.131 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.724 -8.486 3.559 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -7.113 -8.909 4.188 1.00 1.00 H new ATOM 276 N LEU A 22 -5.964 -9.140 -0.009 1.00 1.00 N ATOM 277 CA LEU A 22 -6.144 -10.298 -0.939 1.00 1.00 C ATOM 278 C LEU A 22 -4.833 -11.023 -1.249 1.00 1.00 C ATOM 279 O LEU A 22 -4.855 -12.116 -1.779 1.00 1.00 O ATOM 280 CB LEU A 22 -6.798 -9.813 -2.255 1.00 1.00 C ATOM 281 CG LEU A 22 -5.996 -8.653 -2.871 1.00 1.00 C ATOM 282 CD1 LEU A 22 -4.786 -9.174 -3.677 1.00 1.00 C ATOM 283 CD2 LEU A 22 -6.912 -7.874 -3.815 1.00 1.00 C ATOM 0 H LEU A 22 -6.065 -8.217 -0.430 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.792 -11.015 -0.435 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -6.854 -10.639 -2.964 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -7.821 -9.490 -2.060 1.00 1.00 H new ATOM 0 HG LEU A 22 -5.628 -8.018 -2.065 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -4.240 -8.331 -4.099 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -4.127 -9.740 -3.019 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -5.136 -9.820 -4.482 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -6.358 -7.048 -4.260 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -7.271 -8.536 -4.603 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -7.762 -7.482 -3.256 1.00 1.00 H new ATOM 295 N ARG A 23 -3.712 -10.432 -0.922 1.00 1.00 N ATOM 296 CA ARG A 23 -2.448 -11.111 -1.204 1.00 1.00 C ATOM 297 C ARG A 23 -2.231 -12.168 -0.140 1.00 1.00 C ATOM 298 O ARG A 23 -1.402 -13.049 -0.276 1.00 1.00 O ATOM 299 CB ARG A 23 -1.338 -10.072 -1.102 1.00 1.00 C ATOM 300 CG ARG A 23 -0.611 -9.922 -2.443 1.00 1.00 C ATOM 301 CD ARG A 23 0.073 -11.244 -2.815 1.00 1.00 C ATOM 302 NE ARG A 23 1.331 -10.945 -3.552 1.00 1.00 N ATOM 303 CZ ARG A 23 1.265 -10.522 -4.785 1.00 1.00 C ATOM 304 NH1 ARG A 23 0.843 -11.339 -5.710 1.00 1.00 N ATOM 305 NH2 ARG A 23 1.622 -9.294 -5.051 1.00 1.00 N ATOM 0 H ARG A 23 -3.634 -9.518 -0.477 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.455 -11.572 -2.192 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.758 -9.112 -0.801 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.628 -10.366 -0.329 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.319 -9.637 -3.221 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.129 -9.125 -2.378 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.291 -11.822 -1.917 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.590 -11.851 -3.432 1.00 1.00 H new ATOM 0 HE ARG A 23 2.236 -11.069 -3.098 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.571 -12.291 -5.464 1.00 1.00 H new ATOM 0 HH12 ARG A 23 0.785 -11.026 -6.679 1.00 1.00 H new ATOM 0 HH21 ARG A 23 1.946 -8.683 -4.301 1.00 1.00 H new ATOM 0 HH22 ARG A 23 1.577 -8.946 -6.009 1.00 1.00 H new ATOM 319 N GLY A 24 -2.994 -12.038 0.912 1.00 1.00 N ATOM 320 CA GLY A 24 -2.893 -13.001 2.039 1.00 1.00 C ATOM 321 C GLY A 24 -2.282 -12.303 3.249 1.00 1.00 C ATOM 322 O GLY A 24 -1.501 -12.889 3.971 1.00 1.00 O ATOM 0 H GLY A 24 -3.687 -11.300 1.037 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.880 -13.389 2.290 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.279 -13.854 1.749 1.00 1.00 H new ATOM 326 N ASN A 25 -2.657 -11.058 3.445 1.00 1.00 N ATOM 327 CA ASN A 25 -2.114 -10.301 4.590 1.00 1.00 C ATOM 328 C ASN A 25 -3.222 -9.770 5.477 1.00 1.00 C ATOM 329 O ASN A 25 -4.361 -10.181 5.372 1.00 1.00 O ATOM 330 CB ASN A 25 -1.413 -9.097 4.018 1.00 1.00 C ATOM 331 CG ASN A 25 -0.056 -8.980 4.648 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.137 -8.330 5.648 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.914 -9.611 4.087 1.00 1.00 N ATOM 0 H ASN A 25 -3.314 -10.546 2.856 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.465 -10.954 5.174 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.319 -9.194 2.936 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.996 -8.196 4.208 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.851 -9.564 4.486 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.746 -10.158 3.243 1.00 1.00 H new ATOM 340 N ARG A 26 -2.849 -8.858 6.335 1.00 1.00 N ATOM 341 CA ARG A 26 -3.836 -8.245 7.243 1.00 1.00 C ATOM 342 C ARG A 26 -4.009 -6.790 6.845 1.00 1.00 C ATOM 343 O ARG A 26 -4.962 -6.143 7.233 1.00 1.00 O ATOM 344 CB ARG A 26 -3.310 -8.303 8.677 1.00 1.00 C ATOM 345 CG ARG A 26 -4.480 -8.104 9.643 1.00 1.00 C ATOM 346 CD ARG A 26 -3.954 -7.490 10.940 1.00 1.00 C ATOM 347 NE ARG A 26 -2.622 -8.080 11.243 1.00 1.00 N ATOM 348 CZ ARG A 26 -1.953 -7.657 12.280 1.00 1.00 C ATOM 349 NH1 ARG A 26 -2.141 -6.434 12.694 1.00 1.00 N ATOM 350 NH2 ARG A 26 -1.119 -8.471 12.866 1.00 1.00 N ATOM 0 H ARG A 26 -1.894 -8.515 6.439 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.785 -8.777 7.179 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.827 -9.262 8.863 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -2.557 -7.531 8.834 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -5.231 -7.453 9.196 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.966 -9.058 9.848 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.874 -6.408 10.840 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -4.648 -7.684 11.758 1.00 1.00 H new ATOM 0 HE ARG A 26 -2.235 -8.810 10.644 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.802 -5.827 12.209 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.627 -6.085 13.503 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -0.999 -9.420 12.512 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -0.587 -8.158 13.678 1.00 1.00 H new ATOM 364 N GLY A 27 -3.067 -6.293 6.068 1.00 1.00 N ATOM 365 CA GLY A 27 -3.168 -4.866 5.631 1.00 1.00 C ATOM 366 C GLY A 27 -1.782 -4.264 5.381 1.00 1.00 C ATOM 367 O GLY A 27 -0.784 -4.951 5.434 1.00 1.00 O ATOM 0 H GLY A 27 -2.253 -6.804 5.727 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.764 -4.803 4.721 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.688 -4.285 6.393 1.00 1.00 H new ATOM 371 N GLY A 28 -1.748 -2.979 5.115 1.00 1.00 N ATOM 372 CA GLY A 28 -0.435 -2.318 4.854 1.00 1.00 C ATOM 373 C GLY A 28 -0.589 -0.793 4.816 1.00 1.00 C ATOM 374 O GLY A 28 -1.683 -0.276 4.899 1.00 1.00 O ATOM 0 H GLY A 28 -2.563 -2.368 5.068 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.278 -2.596 5.630 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.028 -2.670 3.906 1.00 1.00 H new ATOM 378 N TYR A 29 0.517 -0.106 4.693 1.00 1.00 N ATOM 379 CA TYR A 29 0.449 1.377 4.647 1.00 1.00 C ATOM 380 C TYR A 29 1.523 1.940 3.723 1.00 1.00 C ATOM 381 O TYR A 29 2.448 1.243 3.344 1.00 1.00 O ATOM 382 CB TYR A 29 0.668 1.923 6.068 1.00 1.00 C ATOM 383 CG TYR A 29 2.165 2.134 6.319 1.00 1.00 C ATOM 384 CD1 TYR A 29 3.079 1.152 5.998 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.619 3.310 6.885 1.00 1.00 C ATOM 386 CE1 TYR A 29 4.424 1.341 6.235 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.964 3.498 7.125 1.00 1.00 C ATOM 388 CZ TYR A 29 4.879 2.514 6.801 1.00 1.00 C ATOM 389 OH TYR A 29 6.223 2.700 7.046 1.00 1.00 O ATOM 0 H TYR A 29 1.453 -0.506 4.623 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.527 1.677 4.266 1.00 1.00 H new ATOM 0 HB2 TYR A 29 0.133 2.865 6.192 1.00 1.00 H new ATOM 0 HB3 TYR A 29 0.262 1.227 6.802 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.738 0.227 5.557 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.915 4.088 7.141 1.00 1.00 H new ATOM 0 HE1 TYR A 29 5.128 0.564 5.975 1.00 1.00 H new ATOM 0 HE2 TYR A 29 4.305 4.421 7.570 1.00 1.00 H new ATOM 0 HH TYR A 29 6.363 3.583 7.446 1.00 1.00 H new ATOM 399 N CYS A 30 1.379 3.192 3.375 1.00 1.00 N ATOM 400 CA CYS A 30 2.380 3.822 2.474 1.00 1.00 C ATOM 401 C CYS A 30 3.372 4.666 3.266 1.00 1.00 C ATOM 402 O CYS A 30 2.982 5.522 4.036 1.00 1.00 O ATOM 403 CB CYS A 30 1.634 4.736 1.491 1.00 1.00 C ATOM 404 SG CYS A 30 1.563 4.214 -0.241 1.00 1.00 S ATOM 0 H CYS A 30 0.616 3.799 3.675 1.00 1.00 H new ATOM 0 HA CYS A 30 2.929 3.039 1.950 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.611 4.853 1.850 1.00 1.00 H new ATOM 0 HB3 CYS A 30 2.099 5.721 1.527 1.00 1.00 H new ATOM 409 N ASN A 31 4.638 4.411 3.066 1.00 1.00 N ATOM 410 CA ASN A 31 5.657 5.200 3.803 1.00 1.00 C ATOM 411 C ASN A 31 6.071 6.426 3.005 1.00 1.00 C ATOM 412 O ASN A 31 6.050 6.419 1.781 1.00 1.00 O ATOM 413 CB ASN A 31 6.895 4.331 4.036 1.00 1.00 C ATOM 414 CG ASN A 31 7.016 3.318 2.903 1.00 1.00 C ATOM 415 OD1 ASN A 31 6.633 3.581 1.785 1.00 1.00 O ATOM 416 ND2 ASN A 31 7.547 2.150 3.148 1.00 1.00 N ATOM 0 H ASN A 31 5.003 3.700 2.432 1.00 1.00 H new ATOM 0 HA ASN A 31 5.226 5.520 4.752 1.00 1.00 H new ATOM 0 HB2 ASN A 31 7.788 4.954 4.080 1.00 1.00 H new ATOM 0 HB3 ASN A 31 6.818 3.816 4.994 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.638 1.464 2.399 1.00 1.00 H new ATOM 0 HD22 ASN A 31 7.871 1.924 4.088 1.00 1.00 H new ATOM 423 N GLY A 32 6.459 7.448 3.724 1.00 1.00 N ATOM 424 CA GLY A 32 6.887 8.714 3.060 1.00 1.00 C ATOM 425 C GLY A 32 7.877 8.434 1.931 1.00 1.00 C ATOM 426 O GLY A 32 8.038 9.235 1.031 1.00 1.00 O ATOM 0 H GLY A 32 6.498 7.460 4.743 1.00 1.00 H new ATOM 0 HA2 GLY A 32 6.015 9.233 2.663 1.00 1.00 H new ATOM 0 HA3 GLY A 32 7.345 9.377 3.794 1.00 1.00 H new ATOM 430 N LYS A 33 8.523 7.302 1.996 1.00 1.00 N ATOM 431 CA LYS A 33 9.496 6.967 0.933 1.00 1.00 C ATOM 432 C LYS A 33 8.776 6.803 -0.401 1.00 1.00 C ATOM 433 O LYS A 33 9.382 6.491 -1.406 1.00 1.00 O ATOM 434 CB LYS A 33 10.169 5.639 1.307 1.00 1.00 C ATOM 435 CG LYS A 33 11.508 5.512 0.568 1.00 1.00 C ATOM 436 CD LYS A 33 12.646 5.832 1.540 1.00 1.00 C ATOM 437 CE LYS A 33 13.949 6.013 0.755 1.00 1.00 C ATOM 438 NZ LYS A 33 13.904 5.245 -0.522 1.00 1.00 N ATOM 0 H LYS A 33 8.417 6.605 2.733 1.00 1.00 H new ATOM 0 HA LYS A 33 10.234 7.764 0.840 1.00 1.00 H new ATOM 0 HB2 LYS A 33 10.331 5.593 2.384 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.518 4.804 1.047 1.00 1.00 H new ATOM 0 HG2 LYS A 33 11.625 4.504 0.171 1.00 1.00 H new ATOM 0 HG3 LYS A 33 11.535 6.194 -0.281 1.00 1.00 H new ATOM 0 HD2 LYS A 33 12.417 6.739 2.100 1.00 1.00 H new ATOM 0 HD3 LYS A 33 12.755 5.027 2.267 1.00 1.00 H new ATOM 0 HE2 LYS A 33 14.109 7.070 0.544 1.00 1.00 H new ATOM 0 HE3 LYS A 33 14.793 5.677 1.358 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 14.856 5.211 -0.940 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 13.574 4.277 -0.333 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 13.251 5.710 -1.184 1.00 1.00 H new ATOM 452 N ALA A 34 7.484 7.022 -0.374 1.00 1.00 N ATOM 453 CA ALA A 34 6.691 6.887 -1.619 1.00 1.00 C ATOM 454 C ALA A 34 6.564 5.424 -2.017 1.00 1.00 C ATOM 455 O ALA A 34 6.691 5.082 -3.177 1.00 1.00 O ATOM 456 CB ALA A 34 7.413 7.650 -2.743 1.00 1.00 C ATOM 0 H ALA A 34 6.953 7.287 0.456 1.00 1.00 H new ATOM 0 HA ALA A 34 5.693 7.293 -1.454 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.843 7.561 -3.668 1.00 1.00 H new ATOM 0 HB2 ALA A 34 7.501 8.702 -2.471 1.00 1.00 H new ATOM 0 HB3 ALA A 34 8.408 7.228 -2.888 1.00 1.00 H new ATOM 462 N VAL A 35 6.315 4.575 -1.046 1.00 1.00 N ATOM 463 CA VAL A 35 6.184 3.127 -1.372 1.00 1.00 C ATOM 464 C VAL A 35 5.080 2.461 -0.556 1.00 1.00 C ATOM 465 O VAL A 35 4.773 2.880 0.539 1.00 1.00 O ATOM 466 CB VAL A 35 7.517 2.450 -1.039 1.00 1.00 C ATOM 467 CG1 VAL A 35 7.430 0.960 -1.398 1.00 1.00 C ATOM 468 CG2 VAL A 35 8.632 3.110 -1.859 1.00 1.00 C ATOM 0 H VAL A 35 6.200 4.820 -0.063 1.00 1.00 H new ATOM 0 HA VAL A 35 5.929 3.026 -2.427 1.00 1.00 H new ATOM 0 HB VAL A 35 7.732 2.556 0.024 1.00 1.00 H new ATOM 0 HG11 VAL A 35 8.377 0.473 -1.163 1.00 1.00 H new ATOM 0 HG12 VAL A 35 6.630 0.494 -0.824 1.00 1.00 H new ATOM 0 HG13 VAL A 35 7.222 0.854 -2.463 1.00 1.00 H new ATOM 0 HG21 VAL A 35 9.585 2.634 -1.628 1.00 1.00 H new ATOM 0 HG22 VAL A 35 8.418 2.996 -2.922 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.687 4.170 -1.611 1.00 1.00 H new ATOM 478 N CYS A 36 4.502 1.430 -1.120 1.00 1.00 N ATOM 479 CA CYS A 36 3.415 0.707 -0.408 1.00 1.00 C ATOM 480 C CYS A 36 3.949 -0.581 0.217 1.00 1.00 C ATOM 481 O CYS A 36 4.087 -1.582 -0.455 1.00 1.00 O ATOM 482 CB CYS A 36 2.333 0.347 -1.430 1.00 1.00 C ATOM 483 SG CYS A 36 0.784 1.288 -1.389 1.00 1.00 S ATOM 0 H CYS A 36 4.738 1.061 -2.041 1.00 1.00 H new ATOM 0 HA CYS A 36 3.014 1.342 0.382 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.764 0.454 -2.426 1.00 1.00 H new ATOM 0 HB3 CYS A 36 2.088 -0.707 -1.301 1.00 1.00 H new ATOM 488 N VAL A 37 4.246 -0.534 1.492 1.00 1.00 N ATOM 489 CA VAL A 37 4.775 -1.755 2.163 1.00 1.00 C ATOM 490 C VAL A 37 3.660 -2.503 2.885 1.00 1.00 C ATOM 491 O VAL A 37 2.878 -1.916 3.607 1.00 1.00 O ATOM 492 CB VAL A 37 5.835 -1.332 3.191 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.079 -2.488 4.163 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.140 -1.005 2.463 1.00 1.00 C ATOM 0 H VAL A 37 4.146 0.287 2.089 1.00 1.00 H new ATOM 0 HA VAL A 37 5.207 -2.413 1.409 1.00 1.00 H new ATOM 0 HB VAL A 37 5.489 -0.455 3.738 1.00 1.00 H new ATOM 0 HG11 VAL A 37 6.831 -2.195 4.896 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.149 -2.735 4.676 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.431 -3.359 3.611 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.896 -0.704 3.188 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.486 -1.886 1.923 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.969 -0.191 1.758 1.00 1.00 H new ATOM 504 N CYS A 38 3.608 -3.786 2.667 1.00 1.00 N ATOM 505 CA CYS A 38 2.563 -4.595 3.321 1.00 1.00 C ATOM 506 C CYS A 38 2.794 -4.703 4.823 1.00 1.00 C ATOM 507 O CYS A 38 3.705 -4.111 5.365 1.00 1.00 O ATOM 508 CB CYS A 38 2.609 -5.999 2.731 1.00 1.00 C ATOM 509 SG CYS A 38 1.145 -6.576 1.845 1.00 1.00 S ATOM 0 H CYS A 38 4.247 -4.303 2.063 1.00 1.00 H new ATOM 0 HA CYS A 38 1.599 -4.115 3.153 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.458 -6.050 2.049 1.00 1.00 H new ATOM 0 HB3 CYS A 38 2.810 -6.699 3.542 1.00 1.00 H new ATOM 514 N ARG A 39 1.950 -5.465 5.462 1.00 1.00 N ATOM 515 CA ARG A 39 2.074 -5.650 6.931 1.00 1.00 C ATOM 516 C ARG A 39 0.998 -6.624 7.436 1.00 1.00 C ATOM 517 O ARG A 39 -0.169 -6.534 7.067 1.00 1.00 O ATOM 518 CB ARG A 39 1.997 -4.250 7.642 1.00 1.00 C ATOM 519 CG ARG A 39 0.760 -4.090 8.550 1.00 1.00 C ATOM 520 CD ARG A 39 0.986 -4.831 9.876 1.00 1.00 C ATOM 521 NE ARG A 39 1.627 -3.900 10.848 1.00 1.00 N ATOM 522 CZ ARG A 39 2.565 -4.349 11.642 1.00 1.00 C ATOM 523 NH1 ARG A 39 3.652 -4.844 11.116 1.00 1.00 N ATOM 524 NH2 ARG A 39 2.384 -4.289 12.934 1.00 1.00 N ATOM 0 H ARG A 39 1.177 -5.969 5.026 1.00 1.00 H new ATOM 0 HA ARG A 39 3.040 -6.093 7.172 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.897 -4.104 8.239 1.00 1.00 H new ATOM 0 HB3 ARG A 39 1.986 -3.466 6.884 1.00 1.00 H new ATOM 0 HG2 ARG A 39 0.573 -3.033 8.741 1.00 1.00 H new ATOM 0 HG3 ARG A 39 -0.124 -4.485 8.049 1.00 1.00 H new ATOM 0 HD2 ARG A 39 0.037 -5.194 10.271 1.00 1.00 H new ATOM 0 HD3 ARG A 39 1.619 -5.704 9.717 1.00 1.00 H new ATOM 0 HE ARG A 39 1.337 -2.923 10.894 1.00 1.00 H new ATOM 0 HH11 ARG A 39 3.759 -4.876 10.102 1.00 1.00 H new ATOM 0 HH12 ARG A 39 4.394 -5.199 11.719 1.00 1.00 H new ATOM 0 HH21 ARG A 39 1.521 -3.896 13.310 1.00 1.00 H new ATOM 0 HH22 ARG A 39 3.106 -4.635 13.567 1.00 1.00 H new ATOM 538 N ASN A 40 1.434 -7.556 8.256 1.00 1.00 N ATOM 539 CA ASN A 40 0.508 -8.561 8.813 1.00 1.00 C ATOM 540 C ASN A 40 0.479 -8.507 10.339 1.00 1.00 C ATOM 541 O ASN A 40 0.237 -7.425 10.841 1.00 1.00 O ATOM 542 CB ASN A 40 0.997 -9.950 8.387 1.00 1.00 C ATOM 543 CG ASN A 40 -0.005 -10.997 8.832 1.00 1.00 C ATOM 544 OD1 ASN A 40 -1.120 -11.058 8.351 1.00 1.00 O ATOM 545 ND2 ASN A 40 0.352 -11.844 9.752 1.00 1.00 N ATOM 546 OXT ASN A 40 0.702 -9.556 10.920 1.00 1.00 O ATOM 0 H ASN A 40 2.404 -7.652 8.557 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.496 -8.356 8.441 1.00 1.00 H new ATOM 0 HB2 ASN A 40 1.122 -9.987 7.305 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.973 -10.155 8.827 1.00 1.00 H new ATOM 0 HD21 ASN A 40 -0.303 -12.559 10.069 1.00 1.00 H new ATOM 0 HD22 ASN A 40 1.287 -11.794 10.156 1.00 1.00 H new TER 553 ASN A 40