USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 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+ -115:sc= 0.113 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -4.9! C(o=-4.9!,f=-9!) USER MOD Single : A 10 HIS : no HD1:sc= -0.384 X(o=-0.38,f=-0.52) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -9.11! C(o=-9.1!,f=-12!) USER MOD Single : A 16 TYR OH : rot 30:sc= -0.143 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -9.3! C(o=-9.3!,f=-6.9!) USER MOD Single : A 31 SER OG : rot 110:sc= 1.02 USER MOD Single : A 33 HIS : no HD1:sc= -2.76! X(o=-2.8!,f=-2.4) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.574 0.784 -1.559 1.00 0.00 N ATOM 2 CA CYS A 1 1.748 0.717 -2.421 1.00 0.00 C ATOM 3 C CYS A 1 2.185 -0.730 -2.632 1.00 0.00 C ATOM 4 O CYS A 1 1.630 -1.651 -2.033 1.00 0.00 O ATOM 5 CB CYS A 1 2.897 1.526 -1.817 1.00 0.00 C ATOM 6 SG CYS A 1 3.589 0.809 -0.292 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.232 1.158 -2.099 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.345 -0.168 -1.210 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.771 1.410 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 1 1.483 1.143 -3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.692 1.616 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.544 2.535 -1.604 1.00 0.00 H new ATOM 11 N TYR A 2 3.183 -0.921 -3.488 1.00 0.00 N ATOM 12 CA TYR A 2 3.694 -2.255 -3.780 1.00 0.00 C ATOM 13 C TYR A 2 5.195 -2.334 -3.514 1.00 0.00 C ATOM 14 O TYR A 2 5.903 -1.327 -3.500 1.00 0.00 O ATOM 15 CB TYR A 2 3.402 -2.629 -5.234 1.00 0.00 C ATOM 16 CG TYR A 2 2.560 -3.875 -5.382 1.00 0.00 C ATOM 17 CD1 TYR A 2 1.473 -4.105 -4.548 1.00 0.00 C ATOM 18 CD2 TYR A 2 2.851 -4.824 -6.354 1.00 0.00 C ATOM 19 CE1 TYR A 2 0.700 -5.243 -4.678 1.00 0.00 C ATOM 20 CE2 TYR A 2 2.083 -5.964 -6.493 1.00 0.00 C ATOM 21 CZ TYR A 2 1.009 -6.169 -5.652 1.00 0.00 C ATOM 22 OH TYR A 2 0.243 -7.304 -5.786 1.00 0.00 O ATOM 0 H TYR A 2 3.654 -0.169 -3.992 1.00 0.00 H new ATOM 0 HA TYR A 2 3.189 -2.962 -3.122 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.892 -1.797 -5.719 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.346 -2.774 -5.759 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.228 -3.382 -3.785 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.693 -4.668 -7.013 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.141 -5.406 -4.021 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.322 -6.690 -7.256 1.00 0.00 H new ATOM 0 HH TYR A 2 0.594 -7.851 -6.519 1.00 0.00 H new ATOM 32 N PRO A 3 5.692 -3.561 -3.299 1.00 0.00 N ATOM 33 CA PRO A 3 7.113 -3.803 -3.030 1.00 0.00 C ATOM 34 C PRO A 3 7.985 -3.558 -4.257 1.00 0.00 C ATOM 35 O PRO A 3 8.384 -4.497 -4.945 1.00 0.00 O ATOM 36 CB PRO A 3 7.152 -5.280 -2.633 1.00 0.00 C ATOM 37 CG PRO A 3 5.958 -5.881 -3.290 1.00 0.00 C ATOM 38 CD PRO A 3 4.907 -4.806 -3.301 1.00 0.00 C ATOM 0 HA PRO A 3 7.503 -3.131 -2.265 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.072 -5.757 -2.972 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.111 -5.400 -1.550 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.193 -6.208 -4.303 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.613 -6.759 -2.744 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.269 -4.877 -4.182 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.256 -4.872 -2.429 1.00 0.00 H new ATOM 46 N GLY A 4 8.277 -2.289 -4.527 1.00 0.00 N ATOM 47 CA GLY A 4 9.100 -1.944 -5.672 1.00 0.00 C ATOM 48 C GLY A 4 8.579 -0.731 -6.415 1.00 0.00 C ATOM 49 O GLY A 4 9.138 -0.335 -7.438 1.00 0.00 O ATOM 0 H GLY A 4 7.958 -1.494 -3.973 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.120 -1.752 -5.338 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.143 -2.793 -6.354 1.00 0.00 H new ATOM 53 N GLN A 5 7.504 -0.140 -5.903 1.00 0.00 N ATOM 54 CA GLN A 5 6.907 1.034 -6.527 1.00 0.00 C ATOM 55 C GLN A 5 7.747 2.279 -6.263 1.00 0.00 C ATOM 56 O GLN A 5 8.492 2.358 -5.285 1.00 0.00 O ATOM 57 CB GLN A 5 5.483 1.246 -6.008 1.00 0.00 C ATOM 58 CG GLN A 5 4.551 0.080 -6.297 1.00 0.00 C ATOM 59 CD GLN A 5 3.088 0.463 -6.192 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.666 1.088 -5.218 1.00 0.00 O ATOM 61 NE2 GLN A 5 2.304 0.090 -7.197 1.00 0.00 N ATOM 0 H GLN A 5 7.029 -0.455 -5.057 1.00 0.00 H new ATOM 0 HA GLN A 5 6.873 0.863 -7.603 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.519 1.414 -4.932 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.072 2.150 -6.458 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.752 -0.301 -7.298 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.762 -0.730 -5.599 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.695 -0.427 -7.985 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.310 0.320 -7.181 1.00 0.00 H new ATOM 70 N PRO A 6 7.628 3.275 -7.153 1.00 0.00 N ATOM 71 CA PRO A 6 8.369 4.534 -7.037 1.00 0.00 C ATOM 72 C PRO A 6 7.884 5.387 -5.870 1.00 0.00 C ATOM 73 O PRO A 6 7.094 6.312 -6.052 1.00 0.00 O ATOM 74 CB PRO A 6 8.087 5.236 -8.367 1.00 0.00 C ATOM 75 CG PRO A 6 6.786 4.672 -8.824 1.00 0.00 C ATOM 76 CD PRO A 6 6.759 3.248 -8.342 1.00 0.00 C ATOM 0 HA PRO A 6 9.429 4.367 -6.845 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.027 6.317 -8.239 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.878 5.044 -9.092 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.950 5.238 -8.414 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.701 4.718 -9.910 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.747 2.927 -8.093 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.135 2.560 -9.099 1.00 0.00 H new ATOM 84 N GLY A 7 8.362 5.069 -4.670 1.00 0.00 N ATOM 85 CA GLY A 7 7.965 5.817 -3.492 1.00 0.00 C ATOM 86 C GLY A 7 7.879 4.945 -2.254 1.00 0.00 C ATOM 87 O GLY A 7 8.092 5.418 -1.137 1.00 0.00 O ATOM 0 H GLY A 7 9.017 4.307 -4.493 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.680 6.621 -3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.997 6.285 -3.671 1.00 0.00 H new ATOM 91 N CYS A 8 7.563 3.670 -2.452 1.00 0.00 N ATOM 92 CA CYS A 8 7.447 2.730 -1.343 1.00 0.00 C ATOM 93 C CYS A 8 8.743 1.948 -1.155 1.00 0.00 C ATOM 94 O CYS A 8 9.543 1.819 -2.081 1.00 0.00 O ATOM 95 CB CYS A 8 6.286 1.764 -1.586 1.00 0.00 C ATOM 96 SG CYS A 8 5.485 1.165 -0.063 1.00 0.00 S ATOM 0 H CYS A 8 7.383 3.264 -3.370 1.00 0.00 H new ATOM 0 HA CYS A 8 7.253 3.300 -0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.539 2.260 -2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.652 0.908 -2.152 1.00 0.00 H new ATOM 101 N GLY A 9 8.944 1.426 0.052 1.00 0.00 N ATOM 102 CA GLY A 9 10.144 0.663 0.340 1.00 0.00 C ATOM 103 C GLY A 9 10.178 0.154 1.768 1.00 0.00 C ATOM 104 O GLY A 9 9.223 0.338 2.524 1.00 0.00 O ATOM 0 H GLY A 9 8.297 1.518 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.207 -0.182 -0.345 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.020 1.286 0.159 1.00 0.00 H new ATOM 108 N HIS A 10 11.280 -0.490 2.138 1.00 0.00 N ATOM 109 CA HIS A 10 11.435 -1.028 3.485 1.00 0.00 C ATOM 110 C HIS A 10 11.559 0.096 4.509 1.00 0.00 C ATOM 111 O HIS A 10 12.435 0.955 4.401 1.00 0.00 O ATOM 112 CB HIS A 10 12.663 -1.936 3.556 1.00 0.00 C ATOM 113 CG HIS A 10 13.877 -1.354 2.900 1.00 0.00 C ATOM 114 ND1 HIS A 10 14.256 -1.663 1.610 1.00 0.00 N ATOM 115 CD2 HIS A 10 14.798 -0.477 3.361 1.00 0.00 C ATOM 116 CE1 HIS A 10 15.359 -1.001 1.308 1.00 0.00 C ATOM 117 NE2 HIS A 10 15.708 -0.274 2.353 1.00 0.00 N ATOM 0 H HIS A 10 12.079 -0.652 1.524 1.00 0.00 H new ATOM 0 HA HIS A 10 10.546 -1.613 3.720 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.890 -2.145 4.601 1.00 0.00 H new ATOM 0 HB3 HIS A 10 12.427 -2.890 3.084 1.00 0.00 H new ATOM 0 HD2 HIS A 10 14.814 -0.021 4.340 1.00 0.00 H new ATOM 0 HE1 HIS A 10 15.886 -1.047 0.366 1.00 0.00 H new ATOM 0 HE2 HIS A 10 16.522 0.339 2.404 1.00 0.00 H new ATOM 125 N CYS A 11 10.676 0.086 5.502 1.00 0.00 N ATOM 126 CA CYS A 11 10.685 1.104 6.545 1.00 0.00 C ATOM 127 C CYS A 11 11.969 1.031 7.366 1.00 0.00 C ATOM 128 O CYS A 11 12.685 0.031 7.329 1.00 0.00 O ATOM 129 CB CYS A 11 9.471 0.937 7.461 1.00 0.00 C ATOM 130 SG CYS A 11 9.531 -0.551 8.510 1.00 0.00 S ATOM 0 H CYS A 11 9.944 -0.617 5.606 1.00 0.00 H new ATOM 0 HA CYS A 11 10.637 2.081 6.064 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.388 1.816 8.100 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.570 0.901 6.849 1.00 0.00 H new ATOM 135 N SER A 12 12.253 2.098 8.106 1.00 0.00 N ATOM 136 CA SER A 12 13.452 2.157 8.933 1.00 0.00 C ATOM 137 C SER A 12 13.245 3.087 10.125 1.00 0.00 C ATOM 138 O SER A 12 12.495 4.060 10.044 1.00 0.00 O ATOM 139 CB SER A 12 14.647 2.632 8.104 1.00 0.00 C ATOM 140 OG SER A 12 15.796 2.803 8.916 1.00 0.00 O ATOM 0 H SER A 12 11.669 2.933 8.150 1.00 0.00 H new ATOM 0 HA SER A 12 13.654 1.153 9.307 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.858 1.908 7.317 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.402 3.574 7.613 1.00 0.00 H new ATOM 0 HG SER A 12 16.546 3.105 8.362 1.00 0.00 H new ATOM 146 N ARG A 13 13.915 2.780 11.231 1.00 0.00 N ATOM 147 CA ARG A 13 13.804 3.586 12.440 1.00 0.00 C ATOM 148 C ARG A 13 13.793 5.074 12.103 1.00 0.00 C ATOM 149 O ARG A 13 14.443 5.526 11.160 1.00 0.00 O ATOM 150 CB ARG A 13 14.960 3.276 13.393 1.00 0.00 C ATOM 151 CG ARG A 13 14.719 2.055 14.266 1.00 0.00 C ATOM 152 CD ARG A 13 13.639 2.317 15.304 1.00 0.00 C ATOM 153 NE ARG A 13 13.415 1.158 16.164 1.00 0.00 N ATOM 154 CZ ARG A 13 12.693 1.199 17.279 1.00 0.00 C ATOM 155 NH1 ARG A 13 12.127 2.334 17.665 1.00 0.00 N ATOM 156 NH2 ARG A 13 12.535 0.102 18.008 1.00 0.00 N ATOM 0 H ARG A 13 14.540 1.979 11.314 1.00 0.00 H new ATOM 0 HA ARG A 13 12.862 3.335 12.928 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.868 3.122 12.811 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.134 4.141 14.033 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.427 1.211 13.641 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.646 1.775 14.766 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.924 3.173 15.916 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.709 2.581 14.801 1.00 0.00 H new ATOM 0 HE ARG A 13 13.836 0.269 15.894 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.245 3.179 17.106 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.573 2.362 18.521 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.968 -0.773 17.713 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.981 0.134 18.864 1.00 0.00 H new ATOM 170 N PRO A 14 13.038 5.854 12.890 1.00 0.00 N ATOM 171 CA PRO A 14 12.259 5.327 14.014 1.00 0.00 C ATOM 172 C PRO A 14 11.078 4.479 13.555 1.00 0.00 C ATOM 173 O PRO A 14 10.190 4.156 14.343 1.00 0.00 O ATOM 174 CB PRO A 14 11.766 6.589 14.727 1.00 0.00 C ATOM 175 CG PRO A 14 11.747 7.638 13.670 1.00 0.00 C ATOM 176 CD PRO A 14 12.884 7.311 12.742 1.00 0.00 C ATOM 0 HA PRO A 14 12.853 4.667 14.647 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.775 6.440 15.155 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.429 6.865 15.547 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.796 7.638 13.137 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.870 8.631 14.103 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.655 7.588 11.713 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.795 7.841 13.020 1.00 0.00 H new ATOM 184 N ASN A 15 11.075 4.121 12.275 1.00 0.00 N ATOM 185 CA ASN A 15 10.002 3.309 11.711 1.00 0.00 C ATOM 186 C ASN A 15 10.266 1.824 11.940 1.00 0.00 C ATOM 187 O ASN A 15 11.412 1.376 11.920 1.00 0.00 O ATOM 188 CB ASN A 15 9.858 3.588 10.213 1.00 0.00 C ATOM 189 CG ASN A 15 10.173 5.028 9.860 1.00 0.00 C ATOM 190 OD1 ASN A 15 9.966 5.936 10.665 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.677 5.244 8.650 1.00 0.00 N ATOM 0 H ASN A 15 11.803 4.380 11.609 1.00 0.00 H new ATOM 0 HA ASN A 15 9.073 3.577 12.215 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.523 2.927 9.658 1.00 0.00 H new ATOM 0 HB3 ASN A 15 8.841 3.354 9.899 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.909 6.193 8.356 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.832 4.461 8.015 1.00 0.00 H new ATOM 198 N TYR A 16 9.197 1.066 12.158 1.00 0.00 N ATOM 199 CA TYR A 16 9.311 -0.368 12.393 1.00 0.00 C ATOM 200 C TYR A 16 8.149 -1.120 11.752 1.00 0.00 C ATOM 201 O TYR A 16 7.290 -0.522 11.103 1.00 0.00 O ATOM 202 CB TYR A 16 9.354 -0.658 13.895 1.00 0.00 C ATOM 203 CG TYR A 16 8.046 -0.385 14.602 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.193 -1.425 14.952 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.662 0.912 14.919 1.00 0.00 C ATOM 206 CE1 TYR A 16 5.996 -1.181 15.597 1.00 0.00 C ATOM 207 CE2 TYR A 16 6.467 1.165 15.565 1.00 0.00 C ATOM 208 CZ TYR A 16 5.638 0.115 15.902 1.00 0.00 C ATOM 209 OH TYR A 16 4.447 0.364 16.545 1.00 0.00 O ATOM 0 H TYR A 16 8.241 1.421 12.177 1.00 0.00 H new ATOM 0 HA TYR A 16 10.239 -0.712 11.936 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.629 -1.702 14.047 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.137 -0.052 14.351 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.471 -2.442 14.716 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.308 1.736 14.656 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.344 -2.001 15.861 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.184 2.179 15.805 1.00 0.00 H new ATOM 0 HH TYR A 16 4.218 -0.399 17.116 1.00 0.00 H new ATOM 219 N CYS A 17 8.130 -2.435 11.938 1.00 0.00 N ATOM 220 CA CYS A 17 7.075 -3.272 11.379 1.00 0.00 C ATOM 221 C CYS A 17 5.859 -3.302 12.300 1.00 0.00 C ATOM 222 O CYS A 17 5.992 -3.438 13.516 1.00 0.00 O ATOM 223 CB CYS A 17 7.590 -4.694 11.149 1.00 0.00 C ATOM 224 SG CYS A 17 8.195 -5.002 9.459 1.00 0.00 S ATOM 0 H CYS A 17 8.834 -2.945 12.472 1.00 0.00 H new ATOM 0 HA CYS A 17 6.774 -2.843 10.423 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.396 -4.895 11.854 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.789 -5.399 11.371 1.00 0.00 H new ATOM 229 N GLU A 18 4.674 -3.175 11.711 1.00 0.00 N ATOM 230 CA GLU A 18 3.434 -3.187 12.479 1.00 0.00 C ATOM 231 C GLU A 18 2.306 -3.833 11.681 1.00 0.00 C ATOM 232 O GLU A 18 1.739 -3.219 10.778 1.00 0.00 O ATOM 233 CB GLU A 18 3.041 -1.763 12.878 1.00 0.00 C ATOM 234 CG GLU A 18 2.008 -1.706 13.991 1.00 0.00 C ATOM 235 CD GLU A 18 1.978 -2.973 14.824 1.00 0.00 C ATOM 236 OE1 GLU A 18 3.011 -3.298 15.447 1.00 0.00 O ATOM 237 OE2 GLU A 18 0.922 -3.639 14.854 1.00 0.00 O ATOM 0 H GLU A 18 4.546 -3.063 10.705 1.00 0.00 H new ATOM 0 HA GLU A 18 3.601 -3.776 13.381 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.934 -1.224 13.194 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.649 -1.245 12.003 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.223 -0.855 14.638 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.022 -1.537 13.558 1.00 0.00 H new ATOM 244 N GLY A 19 1.986 -5.078 12.021 1.00 0.00 N ATOM 245 CA GLY A 19 0.927 -5.788 11.326 1.00 0.00 C ATOM 246 C GLY A 19 -0.410 -5.667 12.030 1.00 0.00 C ATOM 247 O GLY A 19 -1.339 -6.422 11.744 1.00 0.00 O ATOM 0 H GLY A 19 2.441 -5.608 12.765 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.837 -5.398 10.312 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.195 -6.841 11.240 1.00 0.00 H new ATOM 251 N ALA A 20 -0.508 -4.716 12.952 1.00 0.00 N ATOM 252 CA ALA A 20 -1.741 -4.498 13.698 1.00 0.00 C ATOM 253 C ALA A 20 -2.011 -3.010 13.891 1.00 0.00 C ATOM 254 O ALA A 20 -2.847 -2.427 13.201 1.00 0.00 O ATOM 255 CB ALA A 20 -1.675 -5.204 15.045 1.00 0.00 C ATOM 0 H ALA A 20 0.252 -4.083 13.201 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.565 -4.917 13.120 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.602 -5.033 15.591 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.538 -6.274 14.889 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.837 -4.812 15.621 1.00 0.00 H new ATOM 261 N ARG A 21 -1.299 -2.402 14.834 1.00 0.00 N ATOM 262 CA ARG A 21 -1.464 -0.981 15.119 1.00 0.00 C ATOM 263 C ARG A 21 -0.210 -0.409 15.775 1.00 0.00 C ATOM 264 O ARG A 21 0.436 -1.073 16.586 1.00 0.00 O ATOM 265 CB ARG A 21 -2.675 -0.759 16.027 1.00 0.00 C ATOM 266 CG ARG A 21 -3.759 0.099 15.396 1.00 0.00 C ATOM 267 CD ARG A 21 -4.309 1.116 16.384 1.00 0.00 C ATOM 268 NE ARG A 21 -3.789 2.458 16.135 1.00 0.00 N ATOM 269 CZ ARG A 21 -4.206 3.235 15.141 1.00 0.00 C ATOM 270 NH1 ARG A 21 -5.144 2.806 14.309 1.00 0.00 N ATOM 271 NH2 ARG A 21 -3.684 4.444 14.980 1.00 0.00 N ATOM 0 H ARG A 21 -0.603 -2.871 15.414 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.627 -0.463 14.174 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.099 -1.726 16.296 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.343 -0.288 16.952 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.355 0.617 14.526 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.568 -0.539 15.040 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.397 1.131 16.320 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.053 0.811 17.399 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.066 2.818 16.758 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.548 1.877 14.431 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.462 3.405 13.547 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.962 4.777 15.619 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.004 5.040 14.217 1.00 0.00 H new ATOM 285 N CYS A 22 0.127 0.825 15.418 1.00 0.00 N ATOM 286 CA CYS A 22 1.303 1.487 15.970 1.00 0.00 C ATOM 287 C CYS A 22 1.159 1.683 17.476 1.00 0.00 C ATOM 288 O CYS A 22 0.053 1.651 18.013 1.00 0.00 O ATOM 289 CB CYS A 22 1.521 2.838 15.287 1.00 0.00 C ATOM 290 SG CYS A 22 1.533 2.758 13.467 1.00 0.00 S ATOM 0 H CYS A 22 -0.398 1.388 14.748 1.00 0.00 H new ATOM 0 HA CYS A 22 2.168 0.851 15.785 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.736 3.524 15.605 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.468 3.257 15.628 1.00 0.00 H new ATOM 295 N GLU A 23 2.286 1.888 18.151 1.00 0.00 N ATOM 296 CA GLU A 23 2.286 2.089 19.595 1.00 0.00 C ATOM 297 C GLU A 23 1.799 3.491 19.949 1.00 0.00 C ATOM 298 O GLU A 23 1.620 4.337 19.073 1.00 0.00 O ATOM 299 CB GLU A 23 3.688 1.865 20.164 1.00 0.00 C ATOM 300 CG GLU A 23 4.245 0.479 19.885 1.00 0.00 C ATOM 301 CD GLU A 23 5.044 -0.074 21.049 1.00 0.00 C ATOM 302 OE1 GLU A 23 5.135 -1.313 21.169 1.00 0.00 O ATOM 303 OE2 GLU A 23 5.579 0.732 21.839 1.00 0.00 O ATOM 0 H GLU A 23 3.210 1.919 17.721 1.00 0.00 H new ATOM 0 HA GLU A 23 1.603 1.364 20.037 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.364 2.610 19.745 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.664 2.027 21.242 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.423 -0.200 19.658 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.880 0.518 19.000 1.00 0.00 H new ATOM 310 N SER A 24 1.585 3.729 21.239 1.00 0.00 N ATOM 311 CA SER A 24 1.114 5.026 21.710 1.00 0.00 C ATOM 312 C SER A 24 2.212 6.079 21.589 1.00 0.00 C ATOM 313 O SER A 24 2.359 6.941 22.455 1.00 0.00 O ATOM 314 CB SER A 24 0.645 4.926 23.162 1.00 0.00 C ATOM 315 OG SER A 24 -0.724 5.273 23.281 1.00 0.00 O ATOM 0 H SER A 24 1.730 3.040 21.977 1.00 0.00 H new ATOM 0 HA SER A 24 0.274 5.329 21.085 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.799 3.911 23.528 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.246 5.585 23.788 1.00 0.00 H new ATOM 0 HG SER A 24 -1.000 5.199 24.218 1.00 0.00 H new ATOM 321 N GLY A 25 2.982 6.001 20.508 1.00 0.00 N ATOM 322 CA GLY A 25 4.057 6.952 20.293 1.00 0.00 C ATOM 323 C GLY A 25 4.571 6.932 18.867 1.00 0.00 C ATOM 324 O GLY A 25 5.637 7.476 18.576 1.00 0.00 O ATOM 0 H GLY A 25 2.881 5.296 19.777 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.705 7.955 20.535 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.877 6.729 20.975 1.00 0.00 H new ATOM 328 N PHE A 26 3.814 6.303 17.975 1.00 0.00 N ATOM 329 CA PHE A 26 4.201 6.212 16.572 1.00 0.00 C ATOM 330 C PHE A 26 3.017 6.523 15.660 1.00 0.00 C ATOM 331 O PHE A 26 1.906 6.772 16.129 1.00 0.00 O ATOM 332 CB PHE A 26 4.746 4.817 16.260 1.00 0.00 C ATOM 333 CG PHE A 26 6.009 4.487 17.004 1.00 0.00 C ATOM 334 CD1 PHE A 26 7.185 4.230 16.319 1.00 0.00 C ATOM 335 CD2 PHE A 26 6.019 4.434 18.388 1.00 0.00 C ATOM 336 CE1 PHE A 26 8.349 3.927 17.000 1.00 0.00 C ATOM 337 CE2 PHE A 26 7.179 4.131 19.075 1.00 0.00 C ATOM 338 CZ PHE A 26 8.345 3.876 18.380 1.00 0.00 C ATOM 0 H PHE A 26 2.929 5.848 18.199 1.00 0.00 H new ATOM 0 HA PHE A 26 4.983 6.949 16.388 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.985 4.075 16.504 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.934 4.740 15.189 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.193 4.267 15.240 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.110 4.632 18.936 1.00 0.00 H new ATOM 0 HE1 PHE A 26 9.260 3.731 16.454 1.00 0.00 H new ATOM 0 HE2 PHE A 26 7.174 4.094 20.154 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.252 3.637 18.915 1.00 0.00 H new ATOM 348 N HIS A 27 3.264 6.507 14.354 1.00 0.00 N ATOM 349 CA HIS A 27 2.219 6.788 13.375 1.00 0.00 C ATOM 350 C HIS A 27 2.299 5.816 12.202 1.00 0.00 C ATOM 351 O HIS A 27 3.363 5.623 11.614 1.00 0.00 O ATOM 352 CB HIS A 27 2.336 8.226 12.870 1.00 0.00 C ATOM 353 CG HIS A 27 3.749 8.716 12.782 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.360 9.435 13.787 1.00 0.00 N ATOM 355 CD2 HIS A 27 4.672 8.586 11.800 1.00 0.00 C ATOM 356 CE1 HIS A 27 5.597 9.727 13.427 1.00 0.00 C ATOM 357 NE2 HIS A 27 5.811 9.223 12.225 1.00 0.00 N ATOM 0 H HIS A 27 4.178 6.303 13.949 1.00 0.00 H new ATOM 0 HA HIS A 27 1.253 6.661 13.865 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.874 8.295 11.885 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.773 8.882 13.533 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.537 8.076 10.858 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.312 10.283 14.015 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.681 9.295 11.698 1.00 0.00 H new ATOM 365 N ASP A 28 1.167 5.206 11.867 1.00 0.00 N ATOM 366 CA ASP A 28 1.109 4.254 10.764 1.00 0.00 C ATOM 367 C ASP A 28 1.544 4.909 9.457 1.00 0.00 C ATOM 368 O ASP A 28 0.888 5.825 8.960 1.00 0.00 O ATOM 369 CB ASP A 28 -0.307 3.693 10.621 1.00 0.00 C ATOM 370 CG ASP A 28 -0.533 3.028 9.277 1.00 0.00 C ATOM 371 OD1 ASP A 28 0.063 1.957 9.037 1.00 0.00 O ATOM 372 OD2 ASP A 28 -1.306 3.579 8.466 1.00 0.00 O ATOM 0 H ASP A 28 0.277 5.354 12.344 1.00 0.00 H new ATOM 0 HA ASP A 28 1.795 3.437 10.986 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.490 2.970 11.416 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.029 4.499 10.750 1.00 0.00 H new ATOM 377 N CYS A 29 2.657 4.435 8.906 1.00 0.00 N ATOM 378 CA CYS A 29 3.182 4.976 7.658 1.00 0.00 C ATOM 379 C CYS A 29 3.223 3.901 6.575 1.00 0.00 C ATOM 380 O CYS A 29 4.015 3.981 5.637 1.00 0.00 O ATOM 381 CB CYS A 29 4.583 5.549 7.876 1.00 0.00 C ATOM 382 SG CYS A 29 5.705 4.444 8.792 1.00 0.00 S ATOM 0 H CYS A 29 3.212 3.678 9.304 1.00 0.00 H new ATOM 0 HA CYS A 29 2.517 5.775 7.328 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.026 5.776 6.906 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.498 6.492 8.416 1.00 0.00 H new ATOM 387 N GLY A 30 2.363 2.896 6.712 1.00 0.00 N ATOM 388 CA GLY A 30 2.317 1.821 5.739 1.00 0.00 C ATOM 389 C GLY A 30 2.147 2.328 4.321 1.00 0.00 C ATOM 390 O GLY A 30 2.338 1.583 3.361 1.00 0.00 O ATOM 0 H GLY A 30 1.697 2.808 7.480 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.235 1.236 5.805 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.493 1.150 5.983 1.00 0.00 H new ATOM 394 N SER A 31 1.786 3.601 4.189 1.00 0.00 N ATOM 395 CA SER A 31 1.584 4.206 2.878 1.00 0.00 C ATOM 396 C SER A 31 2.697 3.801 1.916 1.00 0.00 C ATOM 397 O SER A 31 2.493 2.978 1.024 1.00 0.00 O ATOM 398 CB SER A 31 1.529 5.730 2.999 1.00 0.00 C ATOM 399 OG SER A 31 2.655 6.227 3.701 1.00 0.00 O ATOM 0 H SER A 31 1.628 4.233 4.974 1.00 0.00 H new ATOM 0 HA SER A 31 0.635 3.846 2.481 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.491 6.176 2.005 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.615 6.024 3.516 1.00 0.00 H new ATOM 0 HG SER A 31 3.243 6.705 3.080 1.00 0.00 H new ATOM 405 N ASP A 32 3.875 4.387 2.104 1.00 0.00 N ATOM 406 CA ASP A 32 5.022 4.088 1.255 1.00 0.00 C ATOM 407 C ASP A 32 6.044 3.237 2.002 1.00 0.00 C ATOM 408 O ASP A 32 7.247 3.333 1.755 1.00 0.00 O ATOM 409 CB ASP A 32 5.675 5.382 0.769 1.00 0.00 C ATOM 410 CG ASP A 32 5.599 6.492 1.799 1.00 0.00 C ATOM 411 OD1 ASP A 32 4.578 7.211 1.823 1.00 0.00 O ATOM 412 OD2 ASP A 32 6.559 6.640 2.583 1.00 0.00 O ATOM 0 H ASP A 32 4.060 5.072 2.837 1.00 0.00 H new ATOM 0 HA ASP A 32 4.667 3.524 0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.719 5.189 0.524 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.187 5.709 -0.149 1.00 0.00 H new ATOM 417 N HIS A 33 5.558 2.406 2.919 1.00 0.00 N ATOM 418 CA HIS A 33 6.430 1.538 3.703 1.00 0.00 C ATOM 419 C HIS A 33 5.741 0.213 4.014 1.00 0.00 C ATOM 420 O HIS A 33 4.722 0.179 4.705 1.00 0.00 O ATOM 421 CB HIS A 33 6.838 2.231 5.003 1.00 0.00 C ATOM 422 CG HIS A 33 7.513 3.552 4.792 1.00 0.00 C ATOM 423 ND1 HIS A 33 7.139 4.702 5.454 1.00 0.00 N ATOM 424 CD2 HIS A 33 8.545 3.900 3.988 1.00 0.00 C ATOM 425 CE1 HIS A 33 7.911 5.702 5.064 1.00 0.00 C ATOM 426 NE2 HIS A 33 8.772 5.241 4.176 1.00 0.00 N ATOM 0 H HIS A 33 4.566 2.315 3.137 1.00 0.00 H new ATOM 0 HA HIS A 33 7.323 1.333 3.113 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.951 2.380 5.619 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.507 1.575 5.560 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.088 3.245 3.323 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.848 6.722 5.413 1.00 0.00 H new ATOM 0 HE2 HIS A 33 9.490 5.792 3.705 1.00 0.00 H new ATOM 434 N TRP A 34 6.302 -0.875 3.499 1.00 0.00 N ATOM 435 CA TRP A 34 5.741 -2.202 3.721 1.00 0.00 C ATOM 436 C TRP A 34 6.716 -3.083 4.494 1.00 0.00 C ATOM 437 O TRP A 34 7.900 -2.766 4.607 1.00 0.00 O ATOM 438 CB TRP A 34 5.389 -2.860 2.386 1.00 0.00 C ATOM 439 CG TRP A 34 6.290 -2.444 1.263 1.00 0.00 C ATOM 440 CD1 TRP A 34 5.943 -1.716 0.161 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.686 -2.732 1.133 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.040 -1.535 -0.647 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.122 -2.148 -0.072 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.611 -3.425 1.919 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.441 -2.239 -0.509 1.00 0.00 C ATOM 446 CZ3 TRP A 34 9.920 -3.514 1.484 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.325 -2.923 0.280 1.00 0.00 C ATOM 0 H TRP A 34 7.145 -0.864 2.925 1.00 0.00 H new ATOM 0 HA TRP A 34 4.833 -2.090 4.313 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.437 -3.943 2.499 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.360 -2.612 2.127 1.00 0.00 H new ATOM 0 HD1 TRP A 34 4.953 -1.338 -0.045 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.047 -1.027 -1.531 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.308 -3.883 2.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 9.755 -1.786 -1.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.643 -4.048 2.083 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.356 -3.009 -0.031 1.00 0.00 H new ATOM 458 N CYS A 35 6.211 -4.192 5.026 1.00 0.00 N ATOM 459 CA CYS A 35 7.038 -5.119 5.789 1.00 0.00 C ATOM 460 C CYS A 35 7.418 -6.331 4.944 1.00 0.00 C ATOM 461 O CYS A 35 6.940 -6.492 3.821 1.00 0.00 O ATOM 462 CB CYS A 35 6.299 -5.574 7.050 1.00 0.00 C ATOM 463 SG CYS A 35 6.433 -4.415 8.449 1.00 0.00 S ATOM 0 H CYS A 35 5.233 -4.470 4.942 1.00 0.00 H new ATOM 0 HA CYS A 35 7.951 -4.599 6.078 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.245 -5.716 6.809 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.690 -6.544 7.357 1.00 0.00 H new ATOM 468 N ASP A 36 8.279 -7.181 5.492 1.00 0.00 N ATOM 469 CA ASP A 36 8.723 -8.380 4.789 1.00 0.00 C ATOM 470 C ASP A 36 7.533 -9.152 4.227 1.00 0.00 C ATOM 471 O ASP A 36 7.595 -9.687 3.121 1.00 0.00 O ATOM 472 CB ASP A 36 9.532 -9.277 5.728 1.00 0.00 C ATOM 473 CG ASP A 36 11.002 -8.907 5.757 1.00 0.00 C ATOM 474 OD1 ASP A 36 11.791 -9.555 5.038 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.363 -7.970 6.499 1.00 0.00 O ATOM 0 H ASP A 36 8.684 -7.063 6.421 1.00 0.00 H new ATOM 0 HA ASP A 36 9.358 -8.071 3.958 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.122 -9.206 6.736 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.428 -10.315 5.413 1.00 0.00 H new ATOM 480 N ALA A 37 6.452 -9.206 4.998 1.00 0.00 N ATOM 481 CA ALA A 37 5.248 -9.911 4.577 1.00 0.00 C ATOM 482 C ALA A 37 4.268 -8.964 3.893 1.00 0.00 C ATOM 483 O ALA A 37 3.821 -7.983 4.486 1.00 0.00 O ATOM 484 CB ALA A 37 4.587 -10.586 5.770 1.00 0.00 C ATOM 0 H ALA A 37 6.386 -8.770 5.918 1.00 0.00 H new ATOM 0 HA ALA A 37 5.538 -10.675 3.856 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.689 -11.109 5.441 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.280 -11.300 6.214 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.318 -9.833 6.511 1.00 0.00 H new ATOM 490 N SER A 38 3.938 -9.265 2.641 1.00 0.00 N ATOM 491 CA SER A 38 3.014 -8.437 1.874 1.00 0.00 C ATOM 492 C SER A 38 1.672 -8.317 2.589 1.00 0.00 C ATOM 493 O SER A 38 0.706 -8.992 2.237 1.00 0.00 O ATOM 494 CB SER A 38 2.809 -9.025 0.476 1.00 0.00 C ATOM 495 OG SER A 38 3.619 -8.362 -0.479 1.00 0.00 O ATOM 0 H SER A 38 4.296 -10.076 2.136 1.00 0.00 H new ATOM 0 HA SER A 38 3.448 -7.441 1.782 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.049 -10.088 0.486 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.760 -8.938 0.191 1.00 0.00 H new ATOM 0 HG SER A 38 3.471 -8.757 -1.364 1.00 0.00 H new ATOM 501 N GLY A 39 1.620 -7.450 3.596 1.00 0.00 N ATOM 502 CA GLY A 39 0.393 -7.256 4.345 1.00 0.00 C ATOM 503 C GLY A 39 0.609 -6.457 5.615 1.00 0.00 C ATOM 504 O GLY A 39 -0.323 -5.849 6.141 1.00 0.00 O ATOM 0 H GLY A 39 2.406 -6.879 3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.335 -6.744 3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.032 -8.227 4.598 1.00 0.00 H new ATOM 508 N ASP A 40 1.842 -6.460 6.111 1.00 0.00 N ATOM 509 CA ASP A 40 2.178 -5.731 7.329 1.00 0.00 C ATOM 510 C ASP A 40 2.549 -4.286 7.012 1.00 0.00 C ATOM 511 O ASP A 40 3.359 -4.023 6.123 1.00 0.00 O ATOM 512 CB ASP A 40 3.333 -6.419 8.058 1.00 0.00 C ATOM 513 CG ASP A 40 2.853 -7.431 9.079 1.00 0.00 C ATOM 514 OD1 ASP A 40 3.623 -7.748 10.009 1.00 0.00 O ATOM 515 OD2 ASP A 40 1.705 -7.907 8.947 1.00 0.00 O ATOM 0 H ASP A 40 2.625 -6.959 5.689 1.00 0.00 H new ATOM 0 HA ASP A 40 1.301 -5.728 7.976 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.973 -6.918 7.330 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.944 -5.666 8.556 1.00 0.00 H new ATOM 520 N ARG A 41 1.950 -3.352 7.744 1.00 0.00 N ATOM 521 CA ARG A 41 2.215 -1.934 7.539 1.00 0.00 C ATOM 522 C ARG A 41 3.300 -1.440 8.492 1.00 0.00 C ATOM 523 O ARG A 41 3.224 -1.656 9.702 1.00 0.00 O ATOM 524 CB ARG A 41 0.935 -1.119 7.741 1.00 0.00 C ATOM 525 CG ARG A 41 -0.169 -1.886 8.451 1.00 0.00 C ATOM 526 CD ARG A 41 -1.331 -0.976 8.816 1.00 0.00 C ATOM 527 NE ARG A 41 -2.339 -0.925 7.760 1.00 0.00 N ATOM 528 CZ ARG A 41 -2.254 -0.125 6.703 1.00 0.00 C ATOM 529 NH1 ARG A 41 -1.213 0.684 6.561 1.00 0.00 N ATOM 530 NH2 ARG A 41 -3.211 -0.135 5.784 1.00 0.00 N ATOM 0 H ARG A 41 1.278 -3.553 8.484 1.00 0.00 H new ATOM 0 HA ARG A 41 2.565 -1.800 6.516 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.171 -0.223 8.316 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.569 -0.787 6.770 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.524 -2.693 7.810 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.230 -2.349 9.354 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.791 -1.328 9.739 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.957 0.030 9.009 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.152 -1.536 7.838 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.475 0.693 7.265 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.151 1.297 5.748 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.012 -0.757 5.889 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.145 0.480 4.973 1.00 0.00 H new ATOM 544 N CYS A 42 4.309 -0.777 7.938 1.00 0.00 N ATOM 545 CA CYS A 42 5.411 -0.253 8.737 1.00 0.00 C ATOM 546 C CYS A 42 5.020 1.061 9.406 1.00 0.00 C ATOM 547 O CYS A 42 4.475 1.960 8.765 1.00 0.00 O ATOM 548 CB CYS A 42 6.649 -0.045 7.862 1.00 0.00 C ATOM 549 SG CYS A 42 7.771 -1.479 7.809 1.00 0.00 S ATOM 0 H CYS A 42 4.387 -0.590 6.938 1.00 0.00 H new ATOM 0 HA CYS A 42 5.642 -0.981 9.514 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.328 0.190 6.847 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.200 0.820 8.230 1.00 0.00 H new ATOM 554 N CYS A 43 5.303 1.167 10.700 1.00 0.00 N ATOM 555 CA CYS A 43 4.982 2.370 11.458 1.00 0.00 C ATOM 556 C CYS A 43 6.198 3.286 11.564 1.00 0.00 C ATOM 557 O CYS A 43 7.335 2.853 11.373 1.00 0.00 O ATOM 558 CB CYS A 43 4.486 2.000 12.857 1.00 0.00 C ATOM 559 SG CYS A 43 2.795 1.322 12.891 1.00 0.00 S ATOM 0 H CYS A 43 5.755 0.433 11.246 1.00 0.00 H new ATOM 0 HA CYS A 43 4.192 2.903 10.929 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.168 1.269 13.291 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.524 2.886 13.490 1.00 0.00 H new ATOM 564 N CYS A 44 5.950 4.556 11.869 1.00 0.00 N ATOM 565 CA CYS A 44 7.022 5.535 12.001 1.00 0.00 C ATOM 566 C CYS A 44 6.811 6.411 13.231 1.00 0.00 C ATOM 567 O CYS A 44 5.726 6.952 13.442 1.00 0.00 O ATOM 568 CB CYS A 44 7.101 6.407 10.746 1.00 0.00 C ATOM 569 SG CYS A 44 7.362 5.472 9.205 1.00 0.00 S ATOM 0 H CYS A 44 5.015 4.931 12.029 1.00 0.00 H new ATOM 0 HA CYS A 44 7.961 4.995 12.120 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.179 6.982 10.658 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.913 7.124 10.865 1.00 0.00 H new ATOM 574 N ALA A 45 7.856 6.547 14.041 1.00 0.00 N ATOM 575 CA ALA A 45 7.786 7.359 15.249 1.00 0.00 C ATOM 576 C ALA A 45 7.932 8.842 14.923 1.00 0.00 C ATOM 577 O ALA A 45 7.801 9.696 15.801 1.00 0.00 O ATOM 578 CB ALA A 45 8.857 6.927 16.239 1.00 0.00 C ATOM 0 H ALA A 45 8.761 6.105 13.882 1.00 0.00 H new ATOM 0 HA ALA A 45 6.806 7.208 15.702 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.792 7.542 17.136 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.706 5.881 16.505 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.841 7.048 15.786 1.00 0.00 H new TER 584 ALA A 45