USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 256 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 CYS N :NH3+ -137:sc= 0.757 (180deg=0.162) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -2.92! C(o=-2.9!,f=-5!) USER MOD Single : A 10 HIS : no HE2:sc= 0.251 K(o=0.25,f=-1.5) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -9.92! C(o=-9.9!,f=-13!) USER MOD Single : A 16 TYR OH : rot -174:sc= 1.1 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -10! C(o=-10!,f=-8.4!) USER MOD Single : A 31 SER OG : rot 115:sc= 1.3 USER MOD Single : A 33 HIS : no HD1:sc= -3.44! X(o=-3.4!,f=-3) USER MOD Single : A 38 SER OG : rot 55:sc= 0.197 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.224 -0.055 0.044 1.00 0.00 N ATOM 2 CA CYS A 1 1.985 -0.034 -1.199 1.00 0.00 C ATOM 3 C CYS A 1 2.645 -1.386 -1.457 1.00 0.00 C ATOM 4 O CYS A 1 2.840 -2.178 -0.536 1.00 0.00 O ATOM 5 CB CYS A 1 3.050 1.064 -1.151 1.00 0.00 C ATOM 6 SG CYS A 1 3.882 1.223 0.462 1.00 0.00 S ATOM 0 H1 CYS A 1 0.312 0.423 -0.099 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.057 -1.040 0.332 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.760 0.437 0.787 1.00 0.00 H new ATOM 0 HA CYS A 1 1.293 0.174 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.800 0.862 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.586 2.017 -1.404 1.00 0.00 H new ATOM 11 N TYR A 2 2.985 -1.641 -2.715 1.00 0.00 N ATOM 12 CA TYR A 2 3.620 -2.897 -3.095 1.00 0.00 C ATOM 13 C TYR A 2 5.130 -2.831 -2.882 1.00 0.00 C ATOM 14 O TYR A 2 5.737 -1.760 -2.892 1.00 0.00 O ATOM 15 CB TYR A 2 3.315 -3.225 -4.558 1.00 0.00 C ATOM 16 CG TYR A 2 2.641 -4.566 -4.749 1.00 0.00 C ATOM 17 CD1 TYR A 2 3.035 -5.423 -5.770 1.00 0.00 C ATOM 18 CD2 TYR A 2 1.611 -4.974 -3.911 1.00 0.00 C ATOM 19 CE1 TYR A 2 2.422 -6.648 -5.949 1.00 0.00 C ATOM 20 CE2 TYR A 2 0.994 -6.198 -4.082 1.00 0.00 C ATOM 21 CZ TYR A 2 1.403 -7.031 -5.103 1.00 0.00 C ATOM 22 OH TYR A 2 0.789 -8.251 -5.277 1.00 0.00 O ATOM 0 H TYR A 2 2.832 -0.995 -3.489 1.00 0.00 H new ATOM 0 HA TYR A 2 3.215 -3.685 -2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.676 -2.444 -4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.245 -3.211 -5.127 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.833 -5.126 -6.434 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.287 -4.323 -3.112 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.739 -7.302 -6.748 1.00 0.00 H new ATOM 0 HE2 TYR A 2 0.196 -6.501 -3.420 1.00 0.00 H new ATOM 0 HH TYR A 2 0.093 -8.367 -4.597 1.00 0.00 H new ATOM 32 N PRO A 3 5.750 -4.003 -2.685 1.00 0.00 N ATOM 33 CA PRO A 3 7.196 -4.107 -2.467 1.00 0.00 C ATOM 34 C PRO A 3 7.997 -3.782 -3.723 1.00 0.00 C ATOM 35 O PRO A 3 8.441 -4.680 -4.437 1.00 0.00 O ATOM 36 CB PRO A 3 7.391 -5.573 -2.072 1.00 0.00 C ATOM 37 CG PRO A 3 6.238 -6.287 -2.687 1.00 0.00 C ATOM 38 CD PRO A 3 5.088 -5.318 -2.661 1.00 0.00 C ATOM 0 HA PRO A 3 7.547 -3.399 -1.716 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.340 -5.960 -2.443 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.399 -5.693 -0.989 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.468 -6.592 -3.708 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.998 -7.193 -2.130 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.430 -5.452 -3.519 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.476 -5.444 -1.768 1.00 0.00 H new ATOM 46 N GLY A 4 8.178 -2.492 -3.988 1.00 0.00 N ATOM 47 CA GLY A 4 8.926 -2.072 -5.158 1.00 0.00 C ATOM 48 C GLY A 4 8.192 -1.023 -5.970 1.00 0.00 C ATOM 49 O GLY A 4 8.557 -0.746 -7.112 1.00 0.00 O ATOM 0 H GLY A 4 7.820 -1.730 -3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.891 -1.675 -4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.127 -2.939 -5.787 1.00 0.00 H new ATOM 53 N GLN A 5 7.153 -0.440 -5.380 1.00 0.00 N ATOM 54 CA GLN A 5 6.365 0.582 -6.057 1.00 0.00 C ATOM 55 C GLN A 5 7.112 1.911 -6.091 1.00 0.00 C ATOM 56 O GLN A 5 7.986 2.182 -5.267 1.00 0.00 O ATOM 57 CB GLN A 5 5.015 0.760 -5.361 1.00 0.00 C ATOM 58 CG GLN A 5 4.131 -0.475 -5.424 1.00 0.00 C ATOM 59 CD GLN A 5 2.655 -0.134 -5.484 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.097 0.429 -4.542 1.00 0.00 O ATOM 61 NE2 GLN A 5 2.014 -0.472 -6.597 1.00 0.00 N ATOM 0 H GLN A 5 6.838 -0.658 -4.435 1.00 0.00 H new ATOM 0 HA GLN A 5 6.196 0.254 -7.083 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.186 1.022 -4.317 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.488 1.598 -5.817 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.400 -1.065 -6.300 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.321 -1.098 -4.550 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.516 -0.937 -7.353 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.020 -0.266 -6.696 1.00 0.00 H new ATOM 70 N PRO A 6 6.762 2.762 -7.067 1.00 0.00 N ATOM 71 CA PRO A 6 7.388 4.078 -7.232 1.00 0.00 C ATOM 72 C PRO A 6 7.005 5.045 -6.117 1.00 0.00 C ATOM 73 O PRO A 6 6.001 5.750 -6.211 1.00 0.00 O ATOM 74 CB PRO A 6 6.839 4.566 -8.575 1.00 0.00 C ATOM 75 CG PRO A 6 5.544 3.847 -8.739 1.00 0.00 C ATOM 76 CD PRO A 6 5.729 2.506 -8.085 1.00 0.00 C ATOM 0 HA PRO A 6 8.476 4.020 -7.197 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.695 5.646 -8.575 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.525 4.336 -9.390 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.729 4.400 -8.272 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.290 3.735 -9.793 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.803 2.147 -7.636 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.050 1.750 -8.802 1.00 0.00 H new ATOM 84 N GLY A 7 7.813 5.075 -5.062 1.00 0.00 N ATOM 85 CA GLY A 7 7.542 5.960 -3.945 1.00 0.00 C ATOM 86 C GLY A 7 7.613 5.246 -2.609 1.00 0.00 C ATOM 87 O GLY A 7 7.916 5.858 -1.585 1.00 0.00 O ATOM 0 H GLY A 7 8.651 4.502 -4.961 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.259 6.781 -3.953 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.552 6.400 -4.066 1.00 0.00 H new ATOM 91 N CYS A 8 7.329 3.948 -2.619 1.00 0.00 N ATOM 92 CA CYS A 8 7.360 3.149 -1.399 1.00 0.00 C ATOM 93 C CYS A 8 8.701 2.438 -1.248 1.00 0.00 C ATOM 94 O CYS A 8 9.511 2.415 -2.173 1.00 0.00 O ATOM 95 CB CYS A 8 6.224 2.124 -1.408 1.00 0.00 C ATOM 96 SG CYS A 8 5.817 1.451 0.235 1.00 0.00 S ATOM 0 H CYS A 8 7.075 3.427 -3.458 1.00 0.00 H new ATOM 0 HA CYS A 8 7.228 3.821 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.333 2.589 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.497 1.301 -2.069 1.00 0.00 H new ATOM 101 N GLY A 9 8.927 1.857 -0.074 1.00 0.00 N ATOM 102 CA GLY A 9 10.171 1.152 0.178 1.00 0.00 C ATOM 103 C GLY A 9 10.262 0.624 1.596 1.00 0.00 C ATOM 104 O GLY A 9 9.338 0.797 2.391 1.00 0.00 O ATOM 0 H GLY A 9 8.271 1.862 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.262 0.322 -0.522 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.009 1.822 -0.011 1.00 0.00 H new ATOM 108 N HIS A 10 11.378 -0.025 1.914 1.00 0.00 N ATOM 109 CA HIS A 10 11.585 -0.582 3.246 1.00 0.00 C ATOM 110 C HIS A 10 11.741 0.529 4.280 1.00 0.00 C ATOM 111 O HIS A 10 12.629 1.374 4.171 1.00 0.00 O ATOM 112 CB HIS A 10 12.820 -1.483 3.258 1.00 0.00 C ATOM 113 CG HIS A 10 12.893 -2.382 4.454 1.00 0.00 C ATOM 114 ND1 HIS A 10 13.422 -1.983 5.664 1.00 0.00 N ATOM 115 CD2 HIS A 10 12.500 -3.666 4.622 1.00 0.00 C ATOM 116 CE1 HIS A 10 13.352 -2.983 6.524 1.00 0.00 C ATOM 117 NE2 HIS A 10 12.796 -4.016 5.917 1.00 0.00 N ATOM 0 H HIS A 10 12.152 -0.178 1.268 1.00 0.00 H new ATOM 0 HA HIS A 10 10.709 -1.176 3.506 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.824 -2.093 2.354 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.714 -0.861 3.226 1.00 0.00 H new ATOM 0 HD1 HIS A 10 13.807 -1.060 5.863 1.00 0.00 H new ATOM 0 HD2 HIS A 10 12.039 -4.298 3.877 1.00 0.00 H new ATOM 0 HE1 HIS A 10 13.692 -2.960 7.549 1.00 0.00 H new ATOM 125 N CYS A 11 10.870 0.521 5.285 1.00 0.00 N ATOM 126 CA CYS A 11 10.910 1.527 6.339 1.00 0.00 C ATOM 127 C CYS A 11 12.208 1.431 7.135 1.00 0.00 C ATOM 128 O CYS A 11 12.957 0.463 7.005 1.00 0.00 O ATOM 129 CB CYS A 11 9.711 1.363 7.275 1.00 0.00 C ATOM 130 SG CYS A 11 9.771 -0.140 8.302 1.00 0.00 S ATOM 0 H CYS A 11 10.128 -0.171 5.391 1.00 0.00 H new ATOM 0 HA CYS A 11 10.865 2.510 5.870 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.651 2.234 7.928 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.798 1.347 6.680 1.00 0.00 H new ATOM 135 N SER A 12 12.467 2.441 7.959 1.00 0.00 N ATOM 136 CA SER A 12 13.676 2.472 8.774 1.00 0.00 C ATOM 137 C SER A 12 13.463 3.313 10.029 1.00 0.00 C ATOM 138 O SER A 12 12.715 4.291 10.015 1.00 0.00 O ATOM 139 CB SER A 12 14.848 3.031 7.965 1.00 0.00 C ATOM 140 OG SER A 12 16.045 3.014 8.722 1.00 0.00 O ATOM 0 H SER A 12 11.856 3.249 8.080 1.00 0.00 H new ATOM 0 HA SER A 12 13.907 1.451 9.076 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.980 2.443 7.057 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.625 4.052 7.654 1.00 0.00 H new ATOM 0 HG SER A 12 16.779 3.375 8.182 1.00 0.00 H new ATOM 146 N ARG A 13 14.126 2.924 11.113 1.00 0.00 N ATOM 147 CA ARG A 13 14.009 3.640 12.378 1.00 0.00 C ATOM 148 C ARG A 13 13.973 5.148 12.148 1.00 0.00 C ATOM 149 O ARG A 13 14.604 5.676 11.232 1.00 0.00 O ATOM 150 CB ARG A 13 15.176 3.282 13.301 1.00 0.00 C ATOM 151 CG ARG A 13 15.080 1.884 13.890 1.00 0.00 C ATOM 152 CD ARG A 13 14.206 1.863 15.135 1.00 0.00 C ATOM 153 NE ARG A 13 14.815 1.095 16.217 1.00 0.00 N ATOM 154 CZ ARG A 13 14.895 -0.231 16.223 1.00 0.00 C ATOM 155 NH1 ARG A 13 14.408 -0.932 15.208 1.00 0.00 N ATOM 156 NH2 ARG A 13 15.464 -0.858 17.244 1.00 0.00 N ATOM 0 H ARG A 13 14.750 2.117 11.141 1.00 0.00 H new ATOM 0 HA ARG A 13 13.074 3.340 12.852 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.109 3.369 12.744 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.221 4.007 14.114 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.671 1.201 13.145 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.078 1.523 14.139 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.028 2.885 15.471 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.234 1.435 14.889 1.00 0.00 H new ATOM 0 HE ARG A 13 15.200 1.605 17.012 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.971 -0.453 14.421 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.471 -1.950 15.215 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.841 -0.322 18.026 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.525 -1.876 17.247 1.00 0.00 H new ATOM 170 N PRO A 14 13.217 5.859 12.997 1.00 0.00 N ATOM 171 CA PRO A 14 12.461 5.241 14.091 1.00 0.00 C ATOM 172 C PRO A 14 11.287 4.410 13.587 1.00 0.00 C ATOM 173 O PRO A 14 10.403 4.036 14.357 1.00 0.00 O ATOM 174 CB PRO A 14 11.960 6.441 14.898 1.00 0.00 C ATOM 175 CG PRO A 14 11.912 7.563 13.919 1.00 0.00 C ATOM 176 CD PRO A 14 13.041 7.320 12.956 1.00 0.00 C ATOM 0 HA PRO A 14 13.072 4.547 14.668 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.977 6.247 15.326 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.630 6.668 15.727 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.954 7.587 13.399 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.027 8.524 14.421 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.795 7.667 11.952 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.948 7.843 13.260 1.00 0.00 H new ATOM 184 N ASN A 15 11.284 4.123 12.289 1.00 0.00 N ATOM 185 CA ASN A 15 10.217 3.335 11.682 1.00 0.00 C ATOM 186 C ASN A 15 10.494 1.842 11.828 1.00 0.00 C ATOM 187 O ASN A 15 11.642 1.403 11.756 1.00 0.00 O ATOM 188 CB ASN A 15 10.067 3.696 10.203 1.00 0.00 C ATOM 189 CG ASN A 15 10.351 5.161 9.933 1.00 0.00 C ATOM 190 OD1 ASN A 15 10.160 6.012 10.802 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.808 5.462 8.723 1.00 0.00 N ATOM 0 H ASN A 15 12.008 4.424 11.637 1.00 0.00 H new ATOM 0 HA ASN A 15 9.287 3.566 12.201 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.746 3.082 9.611 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.055 3.459 9.875 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.016 6.431 8.483 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.951 4.724 8.034 1.00 0.00 H new ATOM 198 N TYR A 16 9.434 1.067 12.033 1.00 0.00 N ATOM 199 CA TYR A 16 9.562 -0.376 12.190 1.00 0.00 C ATOM 200 C TYR A 16 8.388 -1.102 11.539 1.00 0.00 C ATOM 201 O TYR A 16 7.552 -0.486 10.878 1.00 0.00 O ATOM 202 CB TYR A 16 9.644 -0.744 13.673 1.00 0.00 C ATOM 203 CG TYR A 16 8.309 -0.703 14.382 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.759 0.503 14.799 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.599 -1.870 14.634 1.00 0.00 C ATOM 206 CE1 TYR A 16 6.540 0.545 15.448 1.00 0.00 C ATOM 207 CE2 TYR A 16 6.378 -1.837 15.281 1.00 0.00 C ATOM 208 CZ TYR A 16 5.853 -0.627 15.686 1.00 0.00 C ATOM 209 OH TYR A 16 4.639 -0.591 16.331 1.00 0.00 O ATOM 0 H TYR A 16 8.477 1.415 12.094 1.00 0.00 H new ATOM 0 HA TYR A 16 10.480 -0.689 11.693 1.00 0.00 H new ATOM 0 HB2 TYR A 16 10.066 -1.745 13.768 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.331 -0.060 14.171 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.293 1.423 14.613 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.008 -2.819 14.319 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.127 1.491 15.767 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.838 -2.753 15.468 1.00 0.00 H new ATOM 0 HH TYR A 16 4.333 -1.506 16.504 1.00 0.00 H new ATOM 219 N CYS A 17 8.332 -2.415 11.733 1.00 0.00 N ATOM 220 CA CYS A 17 7.262 -3.227 11.166 1.00 0.00 C ATOM 221 C CYS A 17 6.078 -3.311 12.125 1.00 0.00 C ATOM 222 O CYS A 17 6.247 -3.584 13.312 1.00 0.00 O ATOM 223 CB CYS A 17 7.775 -4.633 10.846 1.00 0.00 C ATOM 224 SG CYS A 17 8.336 -4.846 9.126 1.00 0.00 S ATOM 0 H CYS A 17 9.015 -2.940 12.279 1.00 0.00 H new ATOM 0 HA CYS A 17 6.928 -2.752 10.244 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.600 -4.869 11.518 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.982 -5.353 11.050 1.00 0.00 H new ATOM 229 N GLU A 18 4.880 -3.075 11.598 1.00 0.00 N ATOM 230 CA GLU A 18 3.668 -3.124 12.408 1.00 0.00 C ATOM 231 C GLU A 18 2.484 -3.623 11.584 1.00 0.00 C ATOM 232 O GLU A 18 2.066 -2.977 10.624 1.00 0.00 O ATOM 233 CB GLU A 18 3.356 -1.742 12.984 1.00 0.00 C ATOM 234 CG GLU A 18 2.508 -1.784 14.244 1.00 0.00 C ATOM 235 CD GLU A 18 2.778 -3.015 15.088 1.00 0.00 C ATOM 236 OE1 GLU A 18 3.706 -2.968 15.923 1.00 0.00 O ATOM 237 OE2 GLU A 18 2.063 -4.023 14.913 1.00 0.00 O ATOM 0 H GLU A 18 4.723 -2.848 10.616 1.00 0.00 H new ATOM 0 HA GLU A 18 3.838 -3.821 13.229 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.293 -1.230 13.204 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.839 -1.151 12.228 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.702 -0.891 14.838 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.454 -1.761 13.969 1.00 0.00 H new ATOM 244 N GLY A 19 1.947 -4.777 11.968 1.00 0.00 N ATOM 245 CA GLY A 19 0.817 -5.344 11.255 1.00 0.00 C ATOM 246 C GLY A 19 -0.500 -4.711 11.660 1.00 0.00 C ATOM 247 O GLY A 19 -1.503 -4.848 10.960 1.00 0.00 O ATOM 0 H GLY A 19 2.274 -5.330 12.760 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.965 -5.214 10.183 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.774 -6.417 11.443 1.00 0.00 H new ATOM 251 N ALA A 20 -0.498 -4.018 12.794 1.00 0.00 N ATOM 252 CA ALA A 20 -1.701 -3.362 13.290 1.00 0.00 C ATOM 253 C ALA A 20 -1.438 -1.891 13.595 1.00 0.00 C ATOM 254 O ALA A 20 -0.467 -1.311 13.110 1.00 0.00 O ATOM 255 CB ALA A 20 -2.218 -4.076 14.530 1.00 0.00 C ATOM 0 H ALA A 20 0.323 -3.897 13.386 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.461 -3.414 12.511 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.117 -3.575 14.890 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.454 -5.111 14.282 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.454 -4.054 15.308 1.00 0.00 H new ATOM 261 N ARG A 21 -2.310 -1.294 14.402 1.00 0.00 N ATOM 262 CA ARG A 21 -2.173 0.110 14.770 1.00 0.00 C ATOM 263 C ARG A 21 -0.899 0.338 15.579 1.00 0.00 C ATOM 264 O ARG A 21 -0.625 -0.381 16.541 1.00 0.00 O ATOM 265 CB ARG A 21 -3.390 0.570 15.574 1.00 0.00 C ATOM 266 CG ARG A 21 -4.706 0.009 15.061 1.00 0.00 C ATOM 267 CD ARG A 21 -5.832 1.023 15.189 1.00 0.00 C ATOM 268 NE ARG A 21 -7.147 0.399 15.071 1.00 0.00 N ATOM 269 CZ ARG A 21 -8.279 1.002 15.417 1.00 0.00 C ATOM 270 NH1 ARG A 21 -8.257 2.237 15.898 1.00 0.00 N ATOM 271 NH2 ARG A 21 -9.437 0.368 15.281 1.00 0.00 N ATOM 0 H ARG A 21 -3.118 -1.761 14.813 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.110 0.696 13.853 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.260 0.274 16.615 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.437 1.659 15.555 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.596 -0.284 14.017 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.961 -0.892 15.619 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.756 1.529 16.151 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.722 1.786 14.418 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.199 -0.551 14.703 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.369 2.727 16.003 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.128 2.697 16.163 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.458 -0.582 14.911 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.306 0.831 15.547 1.00 0.00 H new ATOM 285 N CYS A 22 -0.124 1.341 15.183 1.00 0.00 N ATOM 286 CA CYS A 22 1.121 1.664 15.869 1.00 0.00 C ATOM 287 C CYS A 22 0.880 1.877 17.361 1.00 0.00 C ATOM 288 O CYS A 22 -0.245 2.136 17.787 1.00 0.00 O ATOM 289 CB CYS A 22 1.753 2.917 15.261 1.00 0.00 C ATOM 290 SG CYS A 22 1.608 3.017 13.447 1.00 0.00 S ATOM 0 H CYS A 22 -0.336 1.945 14.389 1.00 0.00 H new ATOM 0 HA CYS A 22 1.804 0.823 15.744 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.285 3.797 15.701 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.808 2.947 15.533 1.00 0.00 H new ATOM 295 N GLU A 23 1.945 1.764 18.149 1.00 0.00 N ATOM 296 CA GLU A 23 1.848 1.943 19.593 1.00 0.00 C ATOM 297 C GLU A 23 1.645 3.414 19.946 1.00 0.00 C ATOM 298 O GLU A 23 1.957 4.303 19.154 1.00 0.00 O ATOM 299 CB GLU A 23 3.107 1.412 20.280 1.00 0.00 C ATOM 300 CG GLU A 23 3.776 0.272 19.530 1.00 0.00 C ATOM 301 CD GLU A 23 4.803 -0.459 20.372 1.00 0.00 C ATOM 302 OE1 GLU A 23 4.784 -1.708 20.378 1.00 0.00 O ATOM 303 OE2 GLU A 23 5.624 0.217 21.027 1.00 0.00 O ATOM 0 H GLU A 23 2.884 1.550 17.812 1.00 0.00 H new ATOM 0 HA GLU A 23 0.984 1.380 19.946 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.820 2.228 20.394 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.848 1.073 21.283 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.015 -0.434 19.197 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.259 0.665 18.635 1.00 0.00 H new ATOM 310 N SER A 24 1.118 3.662 21.141 1.00 0.00 N ATOM 311 CA SER A 24 0.868 5.024 21.599 1.00 0.00 C ATOM 312 C SER A 24 2.149 5.852 21.565 1.00 0.00 C ATOM 313 O SER A 24 2.806 6.041 22.588 1.00 0.00 O ATOM 314 CB SER A 24 0.293 5.010 23.017 1.00 0.00 C ATOM 315 OG SER A 24 -0.909 4.262 23.072 1.00 0.00 O ATOM 0 H SER A 24 0.856 2.938 21.810 1.00 0.00 H new ATOM 0 HA SER A 24 0.143 5.481 20.925 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.023 4.583 23.705 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.105 6.032 23.347 1.00 0.00 H new ATOM 0 HG SER A 24 -1.256 4.267 23.989 1.00 0.00 H new ATOM 321 N GLY A 25 2.498 6.343 20.380 1.00 0.00 N ATOM 322 CA GLY A 25 3.699 7.145 20.233 1.00 0.00 C ATOM 323 C GLY A 25 4.168 7.228 18.794 1.00 0.00 C ATOM 324 O GLY A 25 4.723 8.243 18.373 1.00 0.00 O ATOM 0 H GLY A 25 1.971 6.200 19.519 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.509 8.150 20.609 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.493 6.720 20.847 1.00 0.00 H new ATOM 328 N PHE A 26 3.946 6.158 18.038 1.00 0.00 N ATOM 329 CA PHE A 26 4.353 6.114 16.638 1.00 0.00 C ATOM 330 C PHE A 26 3.194 6.498 15.723 1.00 0.00 C ATOM 331 O PHE A 26 2.084 6.765 16.186 1.00 0.00 O ATOM 332 CB PHE A 26 4.861 4.717 16.277 1.00 0.00 C ATOM 333 CG PHE A 26 6.145 4.350 16.965 1.00 0.00 C ATOM 334 CD1 PHE A 26 7.250 3.951 16.231 1.00 0.00 C ATOM 335 CD2 PHE A 26 6.246 4.403 18.346 1.00 0.00 C ATOM 336 CE1 PHE A 26 8.433 3.612 16.861 1.00 0.00 C ATOM 337 CE2 PHE A 26 7.426 4.066 18.981 1.00 0.00 C ATOM 338 CZ PHE A 26 8.521 3.669 18.238 1.00 0.00 C ATOM 0 H PHE A 26 3.487 5.310 18.371 1.00 0.00 H new ATOM 0 HA PHE A 26 5.159 6.834 16.496 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.097 3.983 16.535 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.007 4.660 15.198 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.187 3.904 15.154 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.393 4.711 18.932 1.00 0.00 H new ATOM 0 HE1 PHE A 26 9.287 3.303 16.277 1.00 0.00 H new ATOM 0 HE2 PHE A 26 7.492 4.113 20.058 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.444 3.404 18.733 1.00 0.00 H new ATOM 348 N HIS A 27 3.460 6.525 14.421 1.00 0.00 N ATOM 349 CA HIS A 27 2.440 6.877 13.439 1.00 0.00 C ATOM 350 C HIS A 27 2.503 5.946 12.232 1.00 0.00 C ATOM 351 O HIS A 27 3.572 5.724 11.663 1.00 0.00 O ATOM 352 CB HIS A 27 2.614 8.327 12.989 1.00 0.00 C ATOM 353 CG HIS A 27 4.046 8.744 12.851 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.728 9.430 13.834 1.00 0.00 N ATOM 355 CD2 HIS A 27 4.927 8.566 11.839 1.00 0.00 C ATOM 356 CE1 HIS A 27 5.966 9.658 13.431 1.00 0.00 C ATOM 357 NE2 HIS A 27 6.112 9.143 12.223 1.00 0.00 N ATOM 0 H HIS A 27 4.373 6.307 14.021 1.00 0.00 H new ATOM 0 HA HIS A 27 1.464 6.766 13.911 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.110 8.465 12.032 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.121 8.983 13.706 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.734 8.063 10.903 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.728 10.177 13.993 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.966 9.170 11.666 1.00 0.00 H new ATOM 365 N ASP A 28 1.353 5.403 11.848 1.00 0.00 N ATOM 366 CA ASP A 28 1.278 4.496 10.709 1.00 0.00 C ATOM 367 C ASP A 28 1.707 5.200 9.425 1.00 0.00 C ATOM 368 O ASP A 28 1.043 6.128 8.962 1.00 0.00 O ATOM 369 CB ASP A 28 -0.143 3.951 10.557 1.00 0.00 C ATOM 370 CG ASP A 28 -0.405 3.397 9.170 1.00 0.00 C ATOM 371 OD1 ASP A 28 -1.513 3.624 8.640 1.00 0.00 O ATOM 372 OD2 ASP A 28 0.498 2.737 8.615 1.00 0.00 O ATOM 0 H ASP A 28 0.460 5.575 12.309 1.00 0.00 H new ATOM 0 HA ASP A 28 1.960 3.665 10.891 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.309 3.167 11.296 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.858 4.746 10.769 1.00 0.00 H new ATOM 377 N CYS A 29 2.821 4.753 8.855 1.00 0.00 N ATOM 378 CA CYS A 29 3.340 5.340 7.626 1.00 0.00 C ATOM 379 C CYS A 29 3.373 4.308 6.502 1.00 0.00 C ATOM 380 O CYS A 29 4.185 4.401 5.583 1.00 0.00 O ATOM 381 CB CYS A 29 4.744 5.902 7.858 1.00 0.00 C ATOM 382 SG CYS A 29 5.876 4.750 8.701 1.00 0.00 S ATOM 0 H CYS A 29 3.382 3.986 9.225 1.00 0.00 H new ATOM 0 HA CYS A 29 2.675 6.152 7.331 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.176 6.181 6.897 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.665 6.815 8.449 1.00 0.00 H new ATOM 387 N GLY A 30 2.481 3.325 6.583 1.00 0.00 N ATOM 388 CA GLY A 30 2.424 2.290 5.567 1.00 0.00 C ATOM 389 C GLY A 30 2.288 2.858 4.168 1.00 0.00 C ATOM 390 O GLY A 30 2.477 2.147 3.182 1.00 0.00 O ATOM 0 H GLY A 30 1.797 3.227 7.334 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.326 1.681 5.622 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.581 1.630 5.772 1.00 0.00 H new ATOM 394 N SER A 31 1.957 4.142 4.082 1.00 0.00 N ATOM 395 CA SER A 31 1.790 4.804 2.794 1.00 0.00 C ATOM 396 C SER A 31 2.890 4.386 1.822 1.00 0.00 C ATOM 397 O SER A 31 2.653 3.612 0.895 1.00 0.00 O ATOM 398 CB SER A 31 1.801 6.323 2.971 1.00 0.00 C ATOM 399 OG SER A 31 2.954 6.745 3.680 1.00 0.00 O ATOM 0 H SER A 31 1.799 4.745 4.889 1.00 0.00 H new ATOM 0 HA SER A 31 0.828 4.501 2.380 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.773 6.806 1.994 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.905 6.636 3.507 1.00 0.00 H new ATOM 0 HG SER A 31 3.514 7.297 3.095 1.00 0.00 H new ATOM 405 N ASP A 32 4.093 4.904 2.042 1.00 0.00 N ATOM 406 CA ASP A 32 5.231 4.585 1.187 1.00 0.00 C ATOM 407 C ASP A 32 6.242 3.718 1.930 1.00 0.00 C ATOM 408 O ASP A 32 7.448 3.817 1.700 1.00 0.00 O ATOM 409 CB ASP A 32 5.903 5.869 0.697 1.00 0.00 C ATOM 410 CG ASP A 32 5.986 6.928 1.778 1.00 0.00 C ATOM 411 OD1 ASP A 32 4.929 7.295 2.333 1.00 0.00 O ATOM 412 OD2 ASP A 32 7.109 7.390 2.071 1.00 0.00 O ATOM 0 H ASP A 32 4.306 5.547 2.805 1.00 0.00 H new ATOM 0 HA ASP A 32 4.863 4.026 0.327 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.907 5.637 0.342 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.347 6.265 -0.153 1.00 0.00 H new ATOM 417 N HIS A 33 5.743 2.868 2.822 1.00 0.00 N ATOM 418 CA HIS A 33 6.603 1.984 3.600 1.00 0.00 C ATOM 419 C HIS A 33 5.891 0.671 3.913 1.00 0.00 C ATOM 420 O HIS A 33 4.874 0.656 4.607 1.00 0.00 O ATOM 421 CB HIS A 33 7.033 2.667 4.898 1.00 0.00 C ATOM 422 CG HIS A 33 7.661 4.010 4.689 1.00 0.00 C ATOM 423 ND1 HIS A 33 7.247 5.146 5.351 1.00 0.00 N ATOM 424 CD2 HIS A 33 8.680 4.396 3.885 1.00 0.00 C ATOM 425 CE1 HIS A 33 7.983 6.173 4.964 1.00 0.00 C ATOM 426 NE2 HIS A 33 8.861 5.744 4.075 1.00 0.00 N ATOM 0 H HIS A 33 4.748 2.773 3.024 1.00 0.00 H new ATOM 0 HA HIS A 33 7.489 1.764 3.005 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.163 2.779 5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.739 2.022 5.421 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.245 3.762 3.218 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.884 7.190 5.315 1.00 0.00 H new ATOM 0 HE2 HIS A 33 9.560 6.320 3.606 1.00 0.00 H new ATOM 434 N TRP A 34 6.431 -0.427 3.397 1.00 0.00 N ATOM 435 CA TRP A 34 5.846 -1.744 3.621 1.00 0.00 C ATOM 436 C TRP A 34 6.815 -2.648 4.376 1.00 0.00 C ATOM 437 O TRP A 34 7.974 -2.292 4.591 1.00 0.00 O ATOM 438 CB TRP A 34 5.462 -2.388 2.288 1.00 0.00 C ATOM 439 CG TRP A 34 6.365 -1.997 1.158 1.00 0.00 C ATOM 440 CD1 TRP A 34 6.011 -1.332 0.019 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.770 -2.249 1.057 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.112 -1.156 -0.784 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.204 -1.709 -0.169 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.705 -2.878 1.884 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.531 -1.779 -0.586 1.00 0.00 C ATOM 446 CZ3 TRP A 34 10.021 -2.947 1.469 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.425 -2.400 0.244 1.00 0.00 C ATOM 0 H TRP A 34 7.273 -0.432 2.821 1.00 0.00 H new ATOM 0 HA TRP A 34 4.949 -1.617 4.227 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.478 -3.472 2.398 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.438 -2.108 2.039 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.013 -0.994 -0.216 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.116 -0.689 -1.691 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.404 -3.302 2.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 9.843 -1.358 -1.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.751 -3.431 2.100 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.462 -2.470 -0.051 1.00 0.00 H new ATOM 458 N CYS A 35 6.333 -3.820 4.777 1.00 0.00 N ATOM 459 CA CYS A 35 7.156 -4.776 5.508 1.00 0.00 C ATOM 460 C CYS A 35 7.557 -5.945 4.613 1.00 0.00 C ATOM 461 O CYS A 35 7.059 -6.084 3.496 1.00 0.00 O ATOM 462 CB CYS A 35 6.404 -5.294 6.736 1.00 0.00 C ATOM 463 SG CYS A 35 6.539 -4.217 8.199 1.00 0.00 S ATOM 0 H CYS A 35 5.376 -4.130 4.608 1.00 0.00 H new ATOM 0 HA CYS A 35 8.061 -4.264 5.834 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.351 -5.412 6.481 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.783 -6.284 6.990 1.00 0.00 H new ATOM 468 N ASP A 36 8.458 -6.783 5.113 1.00 0.00 N ATOM 469 CA ASP A 36 8.926 -7.941 4.360 1.00 0.00 C ATOM 470 C ASP A 36 7.750 -8.727 3.786 1.00 0.00 C ATOM 471 O ASP A 36 7.808 -9.212 2.657 1.00 0.00 O ATOM 472 CB ASP A 36 9.774 -8.848 5.253 1.00 0.00 C ATOM 473 CG ASP A 36 11.237 -8.451 5.258 1.00 0.00 C ATOM 474 OD1 ASP A 36 12.093 -9.341 5.449 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.526 -7.251 5.070 1.00 0.00 O ATOM 0 H ASP A 36 8.879 -6.682 6.037 1.00 0.00 H new ATOM 0 HA ASP A 36 9.539 -7.583 3.533 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.388 -8.814 6.272 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.681 -9.879 4.911 1.00 0.00 H new ATOM 480 N ALA A 37 6.686 -8.848 4.573 1.00 0.00 N ATOM 481 CA ALA A 37 5.497 -9.573 4.143 1.00 0.00 C ATOM 482 C ALA A 37 4.468 -8.628 3.532 1.00 0.00 C ATOM 483 O ALA A 37 4.039 -7.667 4.170 1.00 0.00 O ATOM 484 CB ALA A 37 4.890 -10.333 5.313 1.00 0.00 C ATOM 0 H ALA A 37 6.623 -8.453 5.511 1.00 0.00 H new ATOM 0 HA ALA A 37 5.795 -10.287 3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.003 -10.870 4.977 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.619 -11.044 5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.613 -9.630 6.099 1.00 0.00 H new ATOM 490 N SER A 38 4.077 -8.907 2.293 1.00 0.00 N ATOM 491 CA SER A 38 3.101 -8.078 1.595 1.00 0.00 C ATOM 492 C SER A 38 1.785 -8.022 2.365 1.00 0.00 C ATOM 493 O SER A 38 0.825 -8.712 2.027 1.00 0.00 O ATOM 494 CB SER A 38 2.856 -8.620 0.185 1.00 0.00 C ATOM 495 OG SER A 38 2.584 -10.010 0.213 1.00 0.00 O ATOM 0 H SER A 38 4.421 -9.700 1.752 1.00 0.00 H new ATOM 0 HA SER A 38 3.504 -7.068 1.524 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.019 -8.092 -0.271 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.730 -8.430 -0.438 1.00 0.00 H new ATOM 0 HG SER A 38 1.839 -10.185 0.825 1.00 0.00 H new ATOM 501 N GLY A 39 1.751 -7.194 3.405 1.00 0.00 N ATOM 502 CA GLY A 39 0.549 -7.062 4.208 1.00 0.00 C ATOM 503 C GLY A 39 0.787 -6.273 5.481 1.00 0.00 C ATOM 504 O GLY A 39 -0.148 -5.716 6.057 1.00 0.00 O ATOM 0 H GLY A 39 2.534 -6.613 3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.226 -6.571 3.619 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.175 -8.054 4.463 1.00 0.00 H new ATOM 508 N ASP A 40 2.039 -6.225 5.921 1.00 0.00 N ATOM 509 CA ASP A 40 2.397 -5.499 7.134 1.00 0.00 C ATOM 510 C ASP A 40 2.778 -4.058 6.812 1.00 0.00 C ATOM 511 O ASP A 40 3.556 -3.802 5.892 1.00 0.00 O ATOM 512 CB ASP A 40 3.553 -6.198 7.850 1.00 0.00 C ATOM 513 CG ASP A 40 3.075 -7.198 8.884 1.00 0.00 C ATOM 514 OD1 ASP A 40 3.130 -6.878 10.090 1.00 0.00 O ATOM 515 OD2 ASP A 40 2.644 -8.301 8.487 1.00 0.00 O ATOM 0 H ASP A 40 2.824 -6.681 5.456 1.00 0.00 H new ATOM 0 HA ASP A 40 1.527 -5.488 7.791 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.175 -6.709 7.115 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.181 -5.451 8.335 1.00 0.00 H new ATOM 520 N ARG A 41 2.225 -3.120 7.574 1.00 0.00 N ATOM 521 CA ARG A 41 2.505 -1.704 7.368 1.00 0.00 C ATOM 522 C ARG A 41 3.594 -1.221 8.321 1.00 0.00 C ATOM 523 O ARG A 41 3.556 -1.504 9.519 1.00 0.00 O ATOM 524 CB ARG A 41 1.234 -0.877 7.567 1.00 0.00 C ATOM 525 CG ARG A 41 0.155 -1.598 8.359 1.00 0.00 C ATOM 526 CD ARG A 41 -1.037 -0.694 8.628 1.00 0.00 C ATOM 527 NE ARG A 41 -2.022 -0.753 7.551 1.00 0.00 N ATOM 528 CZ ARG A 41 -1.951 -0.015 6.448 1.00 0.00 C ATOM 529 NH1 ARG A 41 -0.946 0.833 6.278 1.00 0.00 N ATOM 530 NH2 ARG A 41 -2.886 -0.125 5.513 1.00 0.00 N ATOM 0 H ARG A 41 1.580 -3.315 8.340 1.00 0.00 H new ATOM 0 HA ARG A 41 2.858 -1.574 6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.491 0.050 8.080 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.834 -0.601 6.591 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.173 -2.480 7.809 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.569 -1.947 9.305 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.508 -0.985 9.567 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.693 0.333 8.749 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.808 -1.396 7.651 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.225 0.920 6.995 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.894 1.398 5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.660 -0.777 5.640 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.830 0.442 4.667 1.00 0.00 H new ATOM 544 N CYS A 42 4.565 -0.492 7.781 1.00 0.00 N ATOM 545 CA CYS A 42 5.666 0.030 8.582 1.00 0.00 C ATOM 546 C CYS A 42 5.245 1.294 9.327 1.00 0.00 C ATOM 547 O CYS A 42 4.747 2.245 8.724 1.00 0.00 O ATOM 548 CB CYS A 42 6.875 0.326 7.693 1.00 0.00 C ATOM 549 SG CYS A 42 8.035 -1.069 7.526 1.00 0.00 S ATOM 0 H CYS A 42 4.612 -0.249 6.791 1.00 0.00 H new ATOM 0 HA CYS A 42 5.941 -0.728 9.316 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.522 0.612 6.702 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.411 1.183 8.100 1.00 0.00 H new ATOM 554 N CYS A 43 5.450 1.297 10.639 1.00 0.00 N ATOM 555 CA CYS A 43 5.093 2.442 11.467 1.00 0.00 C ATOM 556 C CYS A 43 6.319 3.301 11.765 1.00 0.00 C ATOM 557 O CYS A 43 7.391 2.785 12.083 1.00 0.00 O ATOM 558 CB CYS A 43 4.456 1.973 12.776 1.00 0.00 C ATOM 559 SG CYS A 43 2.689 1.551 12.634 1.00 0.00 S ATOM 0 H CYS A 43 5.862 0.518 11.153 1.00 0.00 H new ATOM 0 HA CYS A 43 4.372 3.046 10.916 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.999 1.101 13.140 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.572 2.756 13.525 1.00 0.00 H new ATOM 564 N CYS A 44 6.153 4.615 11.660 1.00 0.00 N ATOM 565 CA CYS A 44 7.244 5.547 11.917 1.00 0.00 C ATOM 566 C CYS A 44 7.002 6.326 13.207 1.00 0.00 C ATOM 567 O CYS A 44 5.913 6.853 13.431 1.00 0.00 O ATOM 568 CB CYS A 44 7.401 6.518 10.745 1.00 0.00 C ATOM 569 SG CYS A 44 7.572 5.704 9.124 1.00 0.00 S ATOM 0 H CYS A 44 5.273 5.059 11.398 1.00 0.00 H new ATOM 0 HA CYS A 44 8.162 4.970 12.028 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.536 7.181 10.718 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.276 7.144 10.920 1.00 0.00 H new ATOM 574 N ALA A 45 8.026 6.393 14.052 1.00 0.00 N ATOM 575 CA ALA A 45 7.925 7.109 15.318 1.00 0.00 C ATOM 576 C ALA A 45 8.076 8.612 15.112 1.00 0.00 C ATOM 577 O ALA A 45 8.205 9.370 16.075 1.00 0.00 O ATOM 578 CB ALA A 45 8.974 6.600 16.296 1.00 0.00 C ATOM 0 H ALA A 45 8.934 5.961 13.883 1.00 0.00 H new ATOM 0 HA ALA A 45 6.935 6.924 15.735 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.888 7.143 17.237 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.819 5.536 16.475 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.968 6.756 15.877 1.00 0.00 H new TER 584 ALA A 45