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= 0.829 (180deg=0.174) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -2.73! C(o=-2.7!,f=-5.8!) USER MOD Single : A 10 HIS : no HD1:sc= -0.226 X(o=-0.23,f=-0.086) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -9.48! C(o=-9.5!,f=-13!) USER MOD Single : A 16 TYR OH : rot -88:sc= -0.142 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -9.86! C(o=-11!,f=-9.9!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0752 USER MOD Single : A 33 HIS : no HD1:sc= -2.93! X(o=-2.9!,f=-2.8) USER MOD Single : A 38 SER OG : rot 48:sc= 0.85 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA CYS A 1 2.094 0.000 -1.241 1.00 0.00 C ATOM 3 C CYS A 1 2.737 -1.363 -1.483 1.00 0.00 C ATOM 4 O CYS A 1 2.914 -2.152 -0.554 1.00 0.00 O ATOM 5 CB CYS A 1 3.172 1.085 -1.200 1.00 0.00 C ATOM 6 SG CYS A 1 3.963 1.286 0.428 1.00 0.00 S ATOM 0 H1 CYS A 1 0.423 0.488 -0.151 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.149 -0.980 0.297 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.868 0.492 0.740 1.00 0.00 H new ATOM 0 HA CYS A 1 1.408 0.210 -2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.939 0.848 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.727 2.035 -1.496 1.00 0.00 H new ATOM 11 N TYR A 2 3.086 -1.632 -2.736 1.00 0.00 N ATOM 12 CA TYR A 2 3.708 -2.899 -3.101 1.00 0.00 C ATOM 13 C TYR A 2 5.216 -2.850 -2.878 1.00 0.00 C ATOM 14 O TYR A 2 5.837 -1.787 -2.886 1.00 0.00 O ATOM 15 CB TYR A 2 3.408 -3.236 -4.563 1.00 0.00 C ATOM 16 CG TYR A 2 2.702 -4.560 -4.746 1.00 0.00 C ATOM 17 CD1 TYR A 2 1.678 -4.948 -3.891 1.00 0.00 C ATOM 18 CD2 TYR A 2 3.059 -5.424 -5.774 1.00 0.00 C ATOM 19 CE1 TYR A 2 1.030 -6.157 -4.054 1.00 0.00 C ATOM 20 CE2 TYR A 2 2.416 -6.634 -5.946 1.00 0.00 C ATOM 21 CZ TYR A 2 1.402 -6.997 -5.083 1.00 0.00 C ATOM 22 OH TYR A 2 0.760 -8.202 -5.250 1.00 0.00 O ATOM 0 H TYR A 2 2.949 -0.989 -3.516 1.00 0.00 H new ATOM 0 HA TYR A 2 3.290 -3.677 -2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.794 -2.444 -4.991 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.343 -3.252 -5.123 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.383 -4.293 -3.085 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.853 -5.144 -6.450 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.236 -6.443 -3.380 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.705 -7.293 -6.752 1.00 0.00 H new ATOM 0 HH TYR A 2 1.142 -8.672 -6.021 1.00 0.00 H new ATOM 32 N PRO A 3 5.822 -4.029 -2.675 1.00 0.00 N ATOM 33 CA PRO A 3 7.265 -4.149 -2.447 1.00 0.00 C ATOM 34 C PRO A 3 8.078 -3.837 -3.699 1.00 0.00 C ATOM 35 O PRO A 3 8.475 -4.739 -4.434 1.00 0.00 O ATOM 36 CB PRO A 3 7.440 -5.617 -2.048 1.00 0.00 C ATOM 37 CG PRO A 3 6.283 -6.319 -2.670 1.00 0.00 C ATOM 38 CD PRO A 3 5.144 -5.337 -2.653 1.00 0.00 C ATOM 0 HA PRO A 3 7.619 -3.443 -1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.387 -6.016 -2.412 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.439 -5.736 -0.964 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.516 -6.628 -3.689 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.029 -7.221 -2.113 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.490 -5.465 -3.515 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.525 -5.454 -1.763 1.00 0.00 H new ATOM 46 N GLY A 4 8.322 -2.551 -3.934 1.00 0.00 N ATOM 47 CA GLY A 4 9.087 -2.143 -5.098 1.00 0.00 C ATOM 48 C GLY A 4 8.368 -1.096 -5.926 1.00 0.00 C ATOM 49 O GLY A 4 8.748 -0.830 -7.066 1.00 0.00 O ATOM 0 H GLY A 4 8.004 -1.785 -3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.051 -1.748 -4.776 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.291 -3.015 -5.719 1.00 0.00 H new ATOM 53 N GLN A 5 7.325 -0.504 -5.353 1.00 0.00 N ATOM 54 CA GLN A 5 6.550 0.517 -6.048 1.00 0.00 C ATOM 55 C GLN A 5 7.305 1.842 -6.086 1.00 0.00 C ATOM 56 O GLN A 5 8.172 2.114 -5.255 1.00 0.00 O ATOM 57 CB GLN A 5 5.194 0.709 -5.367 1.00 0.00 C ATOM 58 CG GLN A 5 4.303 -0.521 -5.427 1.00 0.00 C ATOM 59 CD GLN A 5 2.832 -0.172 -5.536 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.230 0.333 -4.588 1.00 0.00 O ATOM 61 NE2 GLN A 5 2.244 -0.440 -6.697 1.00 0.00 N ATOM 0 H GLN A 5 6.997 -0.714 -4.410 1.00 0.00 H new ATOM 0 HA GLN A 5 6.390 0.181 -7.073 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.356 0.979 -4.324 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.676 1.546 -5.836 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.592 -1.132 -6.282 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.464 -1.125 -4.534 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.781 -0.859 -7.456 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.255 -0.227 -6.829 1.00 0.00 H new ATOM 70 N PRO A 6 6.970 2.686 -7.073 1.00 0.00 N ATOM 71 CA PRO A 6 7.605 3.996 -7.243 1.00 0.00 C ATOM 72 C PRO A 6 7.217 4.976 -6.141 1.00 0.00 C ATOM 73 O PRO A 6 6.217 5.684 -6.250 1.00 0.00 O ATOM 74 CB PRO A 6 7.073 4.475 -8.596 1.00 0.00 C ATOM 75 CG PRO A 6 5.775 3.763 -8.766 1.00 0.00 C ATOM 76 CD PRO A 6 5.946 2.427 -8.099 1.00 0.00 C ATOM 0 HA PRO A 6 8.692 3.931 -7.195 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.936 5.556 -8.607 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.766 4.233 -9.402 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.959 4.325 -8.311 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.530 3.644 -9.822 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.014 2.077 -7.656 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.270 1.663 -8.806 1.00 0.00 H new ATOM 84 N GLY A 7 8.016 5.012 -5.079 1.00 0.00 N ATOM 85 CA GLY A 7 7.739 5.909 -3.972 1.00 0.00 C ATOM 86 C GLY A 7 7.788 5.206 -2.630 1.00 0.00 C ATOM 87 O GLY A 7 8.088 5.823 -1.608 1.00 0.00 O ATOM 0 H GLY A 7 8.850 4.436 -4.965 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.463 6.724 -3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.755 6.356 -4.109 1.00 0.00 H new ATOM 91 N CYS A 8 7.491 3.910 -2.631 1.00 0.00 N ATOM 92 CA CYS A 8 7.499 3.122 -1.405 1.00 0.00 C ATOM 93 C CYS A 8 8.829 2.392 -1.237 1.00 0.00 C ATOM 94 O CYS A 8 9.641 2.339 -2.159 1.00 0.00 O ATOM 95 CB CYS A 8 6.349 2.114 -1.414 1.00 0.00 C ATOM 96 SG CYS A 8 5.913 1.468 0.233 1.00 0.00 S ATOM 0 H CYS A 8 7.242 3.384 -3.468 1.00 0.00 H new ATOM 0 HA CYS A 8 7.369 3.803 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.470 2.586 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.617 1.279 -2.061 1.00 0.00 H new ATOM 101 N GLY A 9 9.044 1.831 -0.051 1.00 0.00 N ATOM 102 CA GLY A 9 10.275 1.112 0.217 1.00 0.00 C ATOM 103 C GLY A 9 10.334 0.569 1.632 1.00 0.00 C ATOM 104 O GLY A 9 9.393 0.737 2.408 1.00 0.00 O ATOM 0 H GLY A 9 8.387 1.862 0.729 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.372 0.288 -0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.123 1.776 0.050 1.00 0.00 H new ATOM 108 N HIS A 10 11.441 -0.086 1.967 1.00 0.00 N ATOM 109 CA HIS A 10 11.618 -0.656 3.298 1.00 0.00 C ATOM 110 C HIS A 10 11.772 0.443 4.345 1.00 0.00 C ATOM 111 O HIS A 10 12.692 1.258 4.274 1.00 0.00 O ATOM 112 CB HIS A 10 12.840 -1.575 3.324 1.00 0.00 C ATOM 113 CG HIS A 10 12.686 -2.751 4.239 1.00 0.00 C ATOM 114 ND1 HIS A 10 13.674 -3.695 4.423 1.00 0.00 N ATOM 115 CD2 HIS A 10 11.653 -3.131 5.025 1.00 0.00 C ATOM 116 CE1 HIS A 10 13.254 -4.607 5.282 1.00 0.00 C ATOM 117 NE2 HIS A 10 12.030 -4.287 5.663 1.00 0.00 N ATOM 0 H HIS A 10 12.228 -0.235 1.336 1.00 0.00 H new ATOM 0 HA HIS A 10 10.728 -1.239 3.537 1.00 0.00 H new ATOM 0 HB2 HIS A 10 13.036 -1.934 2.314 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.712 -0.998 3.631 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.707 -2.620 5.131 1.00 0.00 H new ATOM 0 HE1 HIS A 10 13.815 -5.467 5.616 1.00 0.00 H new ATOM 0 HE2 HIS A 10 11.458 -4.813 6.324 1.00 0.00 H new ATOM 125 N CYS A 11 10.864 0.461 5.315 1.00 0.00 N ATOM 126 CA CYS A 11 10.897 1.460 6.376 1.00 0.00 C ATOM 127 C CYS A 11 12.153 1.307 7.229 1.00 0.00 C ATOM 128 O CYS A 11 12.864 0.307 7.131 1.00 0.00 O ATOM 129 CB CYS A 11 9.651 1.342 7.256 1.00 0.00 C ATOM 130 SG CYS A 11 9.589 -0.181 8.254 1.00 0.00 S ATOM 0 H CYS A 11 10.096 -0.206 5.388 1.00 0.00 H new ATOM 0 HA CYS A 11 10.913 2.446 5.912 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.607 2.203 7.923 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.766 1.385 6.622 1.00 0.00 H new ATOM 135 N SER A 12 12.418 2.304 8.066 1.00 0.00 N ATOM 136 CA SER A 12 13.589 2.282 8.935 1.00 0.00 C ATOM 137 C SER A 12 13.370 3.158 10.165 1.00 0.00 C ATOM 138 O SER A 12 12.630 4.141 10.116 1.00 0.00 O ATOM 139 CB SER A 12 14.827 2.757 8.170 1.00 0.00 C ATOM 140 OG SER A 12 14.645 4.071 7.672 1.00 0.00 O ATOM 0 H SER A 12 11.838 3.138 8.161 1.00 0.00 H new ATOM 0 HA SER A 12 13.746 1.255 9.265 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.697 2.731 8.827 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.031 2.076 7.343 1.00 0.00 H new ATOM 0 HG SER A 12 15.450 4.352 7.189 1.00 0.00 H new ATOM 146 N ARG A 13 14.020 2.795 11.266 1.00 0.00 N ATOM 147 CA ARG A 13 13.896 3.546 12.509 1.00 0.00 C ATOM 148 C ARG A 13 13.916 5.048 12.241 1.00 0.00 C ATOM 149 O ARG A 13 14.585 5.532 11.328 1.00 0.00 O ATOM 150 CB ARG A 13 15.027 3.173 13.469 1.00 0.00 C ATOM 151 CG ARG A 13 14.750 1.916 14.277 1.00 0.00 C ATOM 152 CD ARG A 13 14.863 2.178 15.771 1.00 0.00 C ATOM 153 NE ARG A 13 13.896 1.396 16.538 1.00 0.00 N ATOM 154 CZ ARG A 13 14.087 0.128 16.885 1.00 0.00 C ATOM 155 NH1 ARG A 13 15.202 -0.498 16.536 1.00 0.00 N ATOM 156 NH2 ARG A 13 13.160 -0.516 17.583 1.00 0.00 N ATOM 0 H ARG A 13 14.638 1.985 11.322 1.00 0.00 H new ATOM 0 HA ARG A 13 12.941 3.289 12.966 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.945 3.033 12.898 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.200 4.004 14.153 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.751 1.546 14.046 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.453 1.135 13.989 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.872 1.937 16.106 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.707 3.239 15.966 1.00 0.00 H new ATOM 0 HE ARG A 13 13.027 1.848 16.822 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.916 -0.006 15.999 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.346 -1.472 16.804 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.301 -0.037 17.853 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.307 -1.490 17.849 1.00 0.00 H new ATOM 170 N PRO A 14 13.165 5.805 13.055 1.00 0.00 N ATOM 171 CA PRO A 14 12.364 5.240 14.145 1.00 0.00 C ATOM 172 C PRO A 14 11.174 4.436 13.633 1.00 0.00 C ATOM 173 O PRO A 14 10.263 4.107 14.392 1.00 0.00 O ATOM 174 CB PRO A 14 11.885 6.476 14.910 1.00 0.00 C ATOM 175 CG PRO A 14 11.897 7.574 13.903 1.00 0.00 C ATOM 176 CD PRO A 14 13.040 7.269 12.973 1.00 0.00 C ATOM 0 HA PRO A 14 12.938 4.541 14.753 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.886 6.325 15.319 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.543 6.702 15.749 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.953 7.616 13.360 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.032 8.543 14.383 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.829 7.598 11.955 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.957 7.769 13.286 1.00 0.00 H new ATOM 184 N ASN A 15 11.189 4.121 12.342 1.00 0.00 N ATOM 185 CA ASN A 15 10.110 3.355 11.730 1.00 0.00 C ATOM 186 C ASN A 15 10.319 1.858 11.940 1.00 0.00 C ATOM 187 O ASN A 15 11.451 1.373 11.943 1.00 0.00 O ATOM 188 CB ASN A 15 10.023 3.664 10.234 1.00 0.00 C ATOM 189 CG ASN A 15 10.284 5.126 9.929 1.00 0.00 C ATOM 190 OD1 ASN A 15 10.022 6.000 10.756 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.803 5.399 8.738 1.00 0.00 N ATOM 0 H ASN A 15 11.936 4.384 11.700 1.00 0.00 H new ATOM 0 HA ASN A 15 9.175 3.644 12.209 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.745 3.049 9.696 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.034 3.390 9.866 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.001 6.365 8.477 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.004 4.643 8.084 1.00 0.00 H new ATOM 198 N TYR A 16 9.220 1.132 12.114 1.00 0.00 N ATOM 199 CA TYR A 16 9.282 -0.309 12.326 1.00 0.00 C ATOM 200 C TYR A 16 8.125 -1.014 11.626 1.00 0.00 C ATOM 201 O TYR A 16 7.311 -0.379 10.954 1.00 0.00 O ATOM 202 CB TYR A 16 9.257 -0.627 13.822 1.00 0.00 C ATOM 203 CG TYR A 16 7.917 -0.368 14.474 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.516 0.924 14.793 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.053 -1.414 14.771 1.00 0.00 C ATOM 206 CE1 TYR A 16 6.293 1.166 15.388 1.00 0.00 C ATOM 207 CE2 TYR A 16 5.827 -1.181 15.365 1.00 0.00 C ATOM 208 CZ TYR A 16 5.452 0.110 15.672 1.00 0.00 C ATOM 209 OH TYR A 16 4.233 0.346 16.265 1.00 0.00 O ATOM 0 H TYR A 16 8.276 1.518 12.112 1.00 0.00 H new ATOM 0 HA TYR A 16 10.217 -0.673 11.899 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.526 -1.673 13.967 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.018 -0.030 14.325 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.172 1.753 14.572 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.344 -2.427 14.534 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.997 2.176 15.629 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.166 -2.006 15.588 1.00 0.00 H new ATOM 0 HH TYR A 16 4.338 0.347 17.239 1.00 0.00 H new ATOM 219 N CYS A 17 8.057 -2.331 11.788 1.00 0.00 N ATOM 220 CA CYS A 17 7.000 -3.124 11.172 1.00 0.00 C ATOM 221 C CYS A 17 5.768 -3.181 12.072 1.00 0.00 C ATOM 222 O CYS A 17 5.881 -3.357 13.284 1.00 0.00 O ATOM 223 CB CYS A 17 7.500 -4.541 10.884 1.00 0.00 C ATOM 224 SG CYS A 17 8.137 -4.774 9.193 1.00 0.00 S ATOM 0 H CYS A 17 8.722 -2.872 12.341 1.00 0.00 H new ATOM 0 HA CYS A 17 6.721 -2.646 10.233 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.288 -4.788 11.595 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.685 -5.244 11.054 1.00 0.00 H new ATOM 229 N GLU A 18 4.594 -3.030 11.467 1.00 0.00 N ATOM 230 CA GLU A 18 3.342 -3.063 12.214 1.00 0.00 C ATOM 231 C GLU A 18 2.227 -3.687 11.379 1.00 0.00 C ATOM 232 O GLU A 18 1.646 -3.034 10.513 1.00 0.00 O ATOM 233 CB GLU A 18 2.941 -1.651 12.645 1.00 0.00 C ATOM 234 CG GLU A 18 1.936 -1.625 13.785 1.00 0.00 C ATOM 235 CD GLU A 18 2.058 -2.829 14.698 1.00 0.00 C ATOM 236 OE1 GLU A 18 1.402 -3.854 14.417 1.00 0.00 O ATOM 237 OE2 GLU A 18 2.807 -2.747 15.693 1.00 0.00 O ATOM 0 H GLU A 18 4.484 -2.884 10.464 1.00 0.00 H new ATOM 0 HA GLU A 18 3.495 -3.676 13.102 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.835 -1.105 12.947 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.520 -1.125 11.788 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.078 -0.715 14.369 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.927 -1.586 13.374 1.00 0.00 H new ATOM 244 N GLY A 19 1.934 -4.956 11.646 1.00 0.00 N ATOM 245 CA GLY A 19 0.891 -5.647 10.911 1.00 0.00 C ATOM 246 C GLY A 19 -0.485 -5.420 11.506 1.00 0.00 C ATOM 247 O GLY A 19 -1.478 -5.950 11.009 1.00 0.00 O ATOM 0 H GLY A 19 2.400 -5.518 12.358 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.896 -5.309 9.875 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.106 -6.715 10.898 1.00 0.00 H new ATOM 251 N ALA A 20 -0.544 -4.631 12.574 1.00 0.00 N ATOM 252 CA ALA A 20 -1.808 -4.335 13.236 1.00 0.00 C ATOM 253 C ALA A 20 -2.011 -2.831 13.383 1.00 0.00 C ATOM 254 O ALA A 20 -2.719 -2.210 12.589 1.00 0.00 O ATOM 255 CB ALA A 20 -1.862 -5.013 14.597 1.00 0.00 C ATOM 0 H ALA A 20 0.269 -4.185 12.999 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.615 -4.725 12.616 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.812 -4.783 15.080 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.771 -6.092 14.470 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.042 -4.650 15.217 1.00 0.00 H new ATOM 261 N ARG A 21 -1.388 -2.251 14.404 1.00 0.00 N ATOM 262 CA ARG A 21 -1.503 -0.820 14.655 1.00 0.00 C ATOM 263 C ARG A 21 -0.295 -0.306 15.435 1.00 0.00 C ATOM 264 O ARG A 21 0.223 -0.989 16.319 1.00 0.00 O ATOM 265 CB ARG A 21 -2.788 -0.518 15.428 1.00 0.00 C ATOM 266 CG ARG A 21 -3.736 0.415 14.693 1.00 0.00 C ATOM 267 CD ARG A 21 -5.154 -0.133 14.674 1.00 0.00 C ATOM 268 NE ARG A 21 -5.678 -0.341 16.021 1.00 0.00 N ATOM 269 CZ ARG A 21 -5.980 0.649 16.854 1.00 0.00 C ATOM 270 NH1 ARG A 21 -5.811 1.909 16.479 1.00 0.00 N ATOM 271 NH2 ARG A 21 -6.453 0.378 18.064 1.00 0.00 N ATOM 0 H ARG A 21 -0.799 -2.750 15.070 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.537 -0.309 13.693 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.304 -1.455 15.638 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.528 -0.075 16.389 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.730 1.394 15.173 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.387 0.559 13.671 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.803 0.558 14.135 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.171 -1.077 14.129 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.820 -1.299 16.340 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.448 2.120 15.549 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.044 2.667 17.120 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.585 -0.591 18.355 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.685 1.138 18.703 1.00 0.00 H new ATOM 285 N CYS A 22 0.148 0.901 15.100 1.00 0.00 N ATOM 286 CA CYS A 22 1.294 1.506 15.767 1.00 0.00 C ATOM 287 C CYS A 22 0.984 1.788 17.234 1.00 0.00 C ATOM 288 O CYS A 22 -0.151 2.102 17.589 1.00 0.00 O ATOM 289 CB CYS A 22 1.695 2.804 15.061 1.00 0.00 C ATOM 290 SG CYS A 22 1.582 2.727 13.244 1.00 0.00 S ATOM 0 H CYS A 22 -0.269 1.479 14.371 1.00 0.00 H new ATOM 0 HA CYS A 22 2.124 0.801 15.718 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.058 3.612 15.420 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.718 3.056 15.341 1.00 0.00 H new ATOM 295 N GLU A 23 2.003 1.672 18.081 1.00 0.00 N ATOM 296 CA GLU A 23 1.838 1.913 19.510 1.00 0.00 C ATOM 297 C GLU A 23 1.466 3.369 19.776 1.00 0.00 C ATOM 298 O GLU A 23 1.497 4.204 18.873 1.00 0.00 O ATOM 299 CB GLU A 23 3.123 1.558 20.261 1.00 0.00 C ATOM 300 CG GLU A 23 4.377 2.139 19.630 1.00 0.00 C ATOM 301 CD GLU A 23 5.502 1.127 19.530 1.00 0.00 C ATOM 302 OE1 GLU A 23 5.712 0.581 18.426 1.00 0.00 O ATOM 303 OE2 GLU A 23 6.172 0.881 20.554 1.00 0.00 O ATOM 0 H GLU A 23 2.950 1.413 17.803 1.00 0.00 H new ATOM 0 HA GLU A 23 1.029 1.277 19.869 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.044 1.915 21.288 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.219 0.473 20.307 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.139 2.512 18.634 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.713 2.993 20.218 1.00 0.00 H new ATOM 310 N SER A 24 1.113 3.665 21.023 1.00 0.00 N ATOM 311 CA SER A 24 0.730 5.018 21.409 1.00 0.00 C ATOM 312 C SER A 24 1.943 5.944 21.419 1.00 0.00 C ATOM 313 O SER A 24 2.049 6.837 22.258 1.00 0.00 O ATOM 314 CB SER A 24 0.069 5.010 22.789 1.00 0.00 C ATOM 315 OG SER A 24 -1.279 5.439 22.711 1.00 0.00 O ATOM 0 H SER A 24 1.084 2.986 21.783 1.00 0.00 H new ATOM 0 HA SER A 24 0.016 5.390 20.674 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.110 4.005 23.210 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.623 5.662 23.465 1.00 0.00 H new ATOM 0 HG SER A 24 -1.680 5.423 23.605 1.00 0.00 H new ATOM 321 N GLY A 25 2.856 5.722 20.478 1.00 0.00 N ATOM 322 CA GLY A 25 4.049 6.544 20.395 1.00 0.00 C ATOM 323 C GLY A 25 4.554 6.692 18.973 1.00 0.00 C ATOM 324 O GLY A 25 5.487 7.452 18.714 1.00 0.00 O ATOM 0 H GLY A 25 2.791 4.988 19.772 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.836 7.531 20.806 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.833 6.104 21.012 1.00 0.00 H new ATOM 328 N PHE A 26 3.936 5.963 18.049 1.00 0.00 N ATOM 329 CA PHE A 26 4.329 6.015 16.646 1.00 0.00 C ATOM 330 C PHE A 26 3.148 6.408 15.764 1.00 0.00 C ATOM 331 O PHE A 26 2.038 6.621 16.252 1.00 0.00 O ATOM 332 CB PHE A 26 4.886 4.661 16.200 1.00 0.00 C ATOM 333 CG PHE A 26 6.149 4.269 16.910 1.00 0.00 C ATOM 334 CD1 PHE A 26 6.175 4.146 18.290 1.00 0.00 C ATOM 335 CD2 PHE A 26 7.313 4.024 16.198 1.00 0.00 C ATOM 336 CE1 PHE A 26 7.336 3.785 18.947 1.00 0.00 C ATOM 337 CE2 PHE A 26 8.477 3.662 16.849 1.00 0.00 C ATOM 338 CZ PHE A 26 8.489 3.544 18.226 1.00 0.00 C ATOM 0 H PHE A 26 3.161 5.330 18.247 1.00 0.00 H new ATOM 0 HA PHE A 26 5.106 6.772 16.540 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.131 3.893 16.368 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.076 4.691 15.127 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.277 4.335 18.859 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.310 4.117 15.122 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.342 3.691 20.023 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.376 3.471 16.282 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.398 3.264 18.737 1.00 0.00 H new ATOM 348 N HIS A 27 3.395 6.502 14.461 1.00 0.00 N ATOM 349 CA HIS A 27 2.352 6.869 13.509 1.00 0.00 C ATOM 350 C HIS A 27 2.395 5.965 12.281 1.00 0.00 C ATOM 351 O HIS A 27 3.462 5.711 11.722 1.00 0.00 O ATOM 352 CB HIS A 27 2.508 8.330 13.088 1.00 0.00 C ATOM 353 CG HIS A 27 3.933 8.746 12.886 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.774 8.550 11.844 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 4.651 9.453 13.828 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 5.972 9.137 12.170 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 5.871 9.674 13.373 1.00 0.00 N flip ATOM 0 H HIS A 27 4.308 6.329 14.040 1.00 0.00 H new ATOM 0 HA HIS A 27 1.386 6.741 13.998 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.956 8.494 12.163 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.056 8.969 13.847 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.558 8.058 10.977 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.274 9.775 14.788 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.853 9.156 11.545 1.00 0.00 H new ATOM 365 N ASP A 28 1.229 5.483 11.867 1.00 0.00 N ATOM 366 CA ASP A 28 1.133 4.607 10.704 1.00 0.00 C ATOM 367 C ASP A 28 1.639 5.312 9.450 1.00 0.00 C ATOM 368 O ASP A 28 1.059 6.303 9.004 1.00 0.00 O ATOM 369 CB ASP A 28 -0.313 4.152 10.500 1.00 0.00 C ATOM 370 CG ASP A 28 -0.553 3.595 9.111 1.00 0.00 C ATOM 371 OD1 ASP A 28 0.384 2.997 8.540 1.00 0.00 O ATOM 372 OD2 ASP A 28 -1.678 3.756 8.594 1.00 0.00 O ATOM 0 H ASP A 28 0.337 5.684 12.319 1.00 0.00 H new ATOM 0 HA ASP A 28 1.759 3.733 10.885 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.560 3.392 11.241 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.984 4.994 10.672 1.00 0.00 H new ATOM 377 N CYS A 29 2.726 4.796 8.885 1.00 0.00 N ATOM 378 CA CYS A 29 3.312 5.376 7.683 1.00 0.00 C ATOM 379 C CYS A 29 3.416 4.336 6.571 1.00 0.00 C ATOM 380 O CYS A 29 4.246 4.454 5.671 1.00 0.00 O ATOM 381 CB CYS A 29 4.697 5.949 7.991 1.00 0.00 C ATOM 382 SG CYS A 29 5.782 4.815 8.914 1.00 0.00 S ATOM 0 H CYS A 29 3.219 3.977 9.241 1.00 0.00 H new ATOM 0 HA CYS A 29 2.660 6.181 7.344 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.184 6.218 7.054 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.579 6.869 8.564 1.00 0.00 H new ATOM 387 N GLY A 30 2.567 3.315 6.642 1.00 0.00 N ATOM 388 CA GLY A 30 2.579 2.268 5.637 1.00 0.00 C ATOM 389 C GLY A 30 2.348 2.805 4.238 1.00 0.00 C ATOM 390 O GLY A 30 2.492 2.078 3.256 1.00 0.00 O ATOM 0 H GLY A 30 1.871 3.194 7.378 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.536 1.748 5.670 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.809 1.533 5.873 1.00 0.00 H new ATOM 394 N SER A 31 1.988 4.081 4.148 1.00 0.00 N ATOM 395 CA SER A 31 1.731 4.713 2.859 1.00 0.00 C ATOM 396 C SER A 31 2.835 4.381 1.861 1.00 0.00 C ATOM 397 O SER A 31 2.618 3.639 0.902 1.00 0.00 O ATOM 398 CB SER A 31 1.617 6.230 3.025 1.00 0.00 C ATOM 399 OG SER A 31 2.119 6.644 4.284 1.00 0.00 O ATOM 0 H SER A 31 1.868 4.697 4.952 1.00 0.00 H new ATOM 0 HA SER A 31 0.788 4.325 2.473 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.169 6.729 2.228 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.574 6.532 2.928 1.00 0.00 H new ATOM 0 HG SER A 31 2.037 7.617 4.365 1.00 0.00 H new ATOM 405 N ASP A 32 4.020 4.934 2.093 1.00 0.00 N ATOM 406 CA ASP A 32 5.161 4.697 1.216 1.00 0.00 C ATOM 407 C ASP A 32 6.181 3.782 1.886 1.00 0.00 C ATOM 408 O ASP A 32 7.379 3.866 1.614 1.00 0.00 O ATOM 409 CB ASP A 32 5.820 6.022 0.831 1.00 0.00 C ATOM 410 CG ASP A 32 6.001 6.945 2.020 1.00 0.00 C ATOM 411 OD1 ASP A 32 4.983 7.325 2.637 1.00 0.00 O ATOM 412 OD2 ASP A 32 7.160 7.288 2.334 1.00 0.00 O ATOM 0 H ASP A 32 4.216 5.550 2.882 1.00 0.00 H new ATOM 0 HA ASP A 32 4.798 4.206 0.313 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.791 5.823 0.378 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.212 6.521 0.076 1.00 0.00 H new ATOM 417 N HIS A 33 5.699 2.910 2.766 1.00 0.00 N ATOM 418 CA HIS A 33 6.569 1.979 3.476 1.00 0.00 C ATOM 419 C HIS A 33 5.843 0.669 3.764 1.00 0.00 C ATOM 420 O HIS A 33 4.783 0.660 4.390 1.00 0.00 O ATOM 421 CB HIS A 33 7.058 2.603 4.783 1.00 0.00 C ATOM 422 CG HIS A 33 7.656 3.965 4.610 1.00 0.00 C ATOM 423 ND1 HIS A 33 7.161 5.090 5.235 1.00 0.00 N ATOM 424 CD2 HIS A 33 8.717 4.380 3.879 1.00 0.00 C ATOM 425 CE1 HIS A 33 7.889 6.138 4.894 1.00 0.00 C ATOM 426 NE2 HIS A 33 8.841 5.734 4.072 1.00 0.00 N ATOM 0 H HIS A 33 4.711 2.829 3.004 1.00 0.00 H new ATOM 0 HA HIS A 33 7.428 1.765 2.840 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.222 2.668 5.480 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.800 1.944 5.235 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.349 3.761 3.259 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.733 7.152 5.230 1.00 0.00 H new ATOM 0 HE2 HIS A 33 9.552 6.331 3.649 1.00 0.00 H new ATOM 434 N TRP A 34 6.420 -0.435 3.303 1.00 0.00 N ATOM 435 CA TRP A 34 5.827 -1.751 3.510 1.00 0.00 C ATOM 436 C TRP A 34 6.770 -2.655 4.297 1.00 0.00 C ATOM 437 O TRP A 34 7.940 -2.325 4.496 1.00 0.00 O ATOM 438 CB TRP A 34 5.485 -2.397 2.167 1.00 0.00 C ATOM 439 CG TRP A 34 6.415 -1.996 1.061 1.00 0.00 C ATOM 440 CD1 TRP A 34 6.092 -1.303 -0.070 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.819 -2.267 0.982 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.211 -1.126 -0.848 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.283 -1.708 -0.225 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.729 -2.926 1.813 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.616 -1.790 -0.618 1.00 0.00 C ATOM 446 CZ3 TRP A 34 10.051 -3.007 1.421 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.485 -2.440 0.215 1.00 0.00 C ATOM 0 H TRP A 34 7.298 -0.445 2.783 1.00 0.00 H new ATOM 0 HA TRP A 34 4.911 -1.622 4.086 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.509 -3.481 2.277 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.466 -2.127 1.891 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.103 -0.946 -0.317 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.239 -0.640 -1.744 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.404 -3.364 2.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 9.952 -1.356 -1.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.762 -3.516 2.055 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.526 -2.518 -0.062 1.00 0.00 H new ATOM 458 N CYS A 35 6.255 -3.796 4.742 1.00 0.00 N ATOM 459 CA CYS A 35 7.051 -4.748 5.508 1.00 0.00 C ATOM 460 C CYS A 35 7.442 -5.946 4.647 1.00 0.00 C ATOM 461 O CYS A 35 6.947 -6.111 3.532 1.00 0.00 O ATOM 462 CB CYS A 35 6.274 -5.222 6.737 1.00 0.00 C ATOM 463 SG CYS A 35 6.404 -4.108 8.173 1.00 0.00 S ATOM 0 H CYS A 35 5.289 -4.084 4.585 1.00 0.00 H new ATOM 0 HA CYS A 35 7.961 -4.244 5.834 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.223 -5.331 6.469 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.635 -6.210 7.023 1.00 0.00 H new ATOM 468 N ASP A 36 8.333 -6.779 5.173 1.00 0.00 N ATOM 469 CA ASP A 36 8.790 -7.963 4.455 1.00 0.00 C ATOM 470 C ASP A 36 7.611 -8.730 3.865 1.00 0.00 C ATOM 471 O ASP A 36 7.687 -9.242 2.748 1.00 0.00 O ATOM 472 CB ASP A 36 9.592 -8.873 5.386 1.00 0.00 C ATOM 473 CG ASP A 36 11.065 -8.515 5.420 1.00 0.00 C ATOM 474 OD1 ASP A 36 11.544 -7.883 4.456 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.737 -8.866 6.411 1.00 0.00 O ATOM 0 H ASP A 36 8.753 -6.656 6.094 1.00 0.00 H new ATOM 0 HA ASP A 36 9.433 -7.636 3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.182 -8.808 6.394 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.480 -9.908 5.062 1.00 0.00 H new ATOM 480 N ALA A 37 6.522 -8.805 4.623 1.00 0.00 N ATOM 481 CA ALA A 37 5.326 -9.508 4.174 1.00 0.00 C ATOM 482 C ALA A 37 4.346 -8.552 3.504 1.00 0.00 C ATOM 483 O ALA A 37 3.913 -7.569 4.106 1.00 0.00 O ATOM 484 CB ALA A 37 4.660 -10.215 5.345 1.00 0.00 C ATOM 0 H ALA A 37 6.443 -8.388 5.550 1.00 0.00 H new ATOM 0 HA ALA A 37 5.627 -10.253 3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.768 -10.736 4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.355 -10.935 5.778 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.379 -9.482 6.101 1.00 0.00 H new ATOM 490 N SER A 38 4.000 -8.845 2.255 1.00 0.00 N ATOM 491 CA SER A 38 3.074 -8.009 1.501 1.00 0.00 C ATOM 492 C SER A 38 1.729 -7.909 2.214 1.00 0.00 C ATOM 493 O SER A 38 0.766 -8.579 1.843 1.00 0.00 O ATOM 494 CB SER A 38 2.877 -8.571 0.092 1.00 0.00 C ATOM 495 OG SER A 38 2.303 -9.865 0.135 1.00 0.00 O ATOM 0 H SER A 38 4.348 -9.656 1.743 1.00 0.00 H new ATOM 0 HA SER A 38 3.502 -7.009 1.428 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.235 -7.904 -0.483 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.836 -8.612 -0.424 1.00 0.00 H new ATOM 0 HG SER A 38 1.530 -9.860 0.738 1.00 0.00 H new ATOM 501 N GLY A 39 1.671 -7.065 3.240 1.00 0.00 N ATOM 502 CA GLY A 39 0.440 -6.892 3.989 1.00 0.00 C ATOM 503 C GLY A 39 0.645 -6.100 5.265 1.00 0.00 C ATOM 504 O GLY A 39 -0.299 -5.516 5.800 1.00 0.00 O ATOM 0 H GLY A 39 2.454 -6.498 3.566 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.294 -6.384 3.364 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.027 -7.870 4.235 1.00 0.00 H new ATOM 508 N ASP A 40 1.879 -6.080 5.756 1.00 0.00 N ATOM 509 CA ASP A 40 2.205 -5.354 6.978 1.00 0.00 C ATOM 510 C ASP A 40 2.605 -3.915 6.664 1.00 0.00 C ATOM 511 O ASP A 40 3.411 -3.666 5.768 1.00 0.00 O ATOM 512 CB ASP A 40 3.334 -6.059 7.730 1.00 0.00 C ATOM 513 CG ASP A 40 2.818 -7.058 8.746 1.00 0.00 C ATOM 514 OD1 ASP A 40 3.362 -7.096 9.870 1.00 0.00 O ATOM 515 OD2 ASP A 40 1.869 -7.801 8.419 1.00 0.00 O ATOM 0 H ASP A 40 2.671 -6.559 5.326 1.00 0.00 H new ATOM 0 HA ASP A 40 1.316 -5.336 7.609 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.978 -6.572 7.015 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.949 -5.315 8.236 1.00 0.00 H new ATOM 520 N ARG A 41 2.037 -2.973 7.409 1.00 0.00 N ATOM 521 CA ARG A 41 2.333 -1.559 7.209 1.00 0.00 C ATOM 522 C ARG A 41 3.441 -1.097 8.150 1.00 0.00 C ATOM 523 O ARG A 41 3.407 -1.374 9.350 1.00 0.00 O ATOM 524 CB ARG A 41 1.076 -0.716 7.432 1.00 0.00 C ATOM 525 CG ARG A 41 -0.006 -1.433 8.223 1.00 0.00 C ATOM 526 CD ARG A 41 -1.147 -0.495 8.583 1.00 0.00 C ATOM 527 NE ARG A 41 -2.138 -0.404 7.515 1.00 0.00 N ATOM 528 CZ ARG A 41 -2.024 0.414 6.474 1.00 0.00 C ATOM 529 NH1 ARG A 41 -0.967 1.207 6.363 1.00 0.00 N ATOM 530 NH2 ARG A 41 -2.968 0.440 5.542 1.00 0.00 N ATOM 0 H ARG A 41 1.369 -3.163 8.156 1.00 0.00 H new ATOM 0 HA ARG A 41 2.673 -1.427 6.182 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.351 0.199 7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.671 -0.420 6.464 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.391 -2.269 7.639 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.424 -1.851 9.133 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.629 -0.844 9.496 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.748 0.497 8.793 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.963 -1.001 7.571 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.239 1.190 7.078 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.882 1.834 5.563 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.783 -0.168 5.624 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.879 1.068 4.744 1.00 0.00 H new ATOM 544 N CYS A 42 4.423 -0.392 7.599 1.00 0.00 N ATOM 545 CA CYS A 42 5.543 0.107 8.387 1.00 0.00 C ATOM 546 C CYS A 42 5.157 1.381 9.133 1.00 0.00 C ATOM 547 O CYS A 42 4.635 2.327 8.541 1.00 0.00 O ATOM 548 CB CYS A 42 6.749 0.377 7.485 1.00 0.00 C ATOM 549 SG CYS A 42 7.886 -1.037 7.321 1.00 0.00 S ATOM 0 H CYS A 42 4.466 -0.153 6.608 1.00 0.00 H new ATOM 0 HA CYS A 42 5.809 -0.656 9.119 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.392 0.660 6.495 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.301 1.230 7.880 1.00 0.00 H new ATOM 554 N CYS A 43 5.417 1.399 10.436 1.00 0.00 N ATOM 555 CA CYS A 43 5.098 2.556 11.264 1.00 0.00 C ATOM 556 C CYS A 43 6.324 3.444 11.454 1.00 0.00 C ATOM 557 O CYS A 43 7.459 3.002 11.273 1.00 0.00 O ATOM 558 CB CYS A 43 4.567 2.103 12.626 1.00 0.00 C ATOM 559 SG CYS A 43 2.894 1.382 12.570 1.00 0.00 S ATOM 0 H CYS A 43 5.848 0.625 10.941 1.00 0.00 H new ATOM 0 HA CYS A 43 4.328 3.135 10.755 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.254 1.368 13.046 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.561 2.957 13.304 1.00 0.00 H new ATOM 564 N CYS A 44 6.087 4.700 11.820 1.00 0.00 N ATOM 565 CA CYS A 44 7.170 5.652 12.034 1.00 0.00 C ATOM 566 C CYS A 44 6.942 6.456 13.311 1.00 0.00 C ATOM 567 O CYS A 44 5.856 6.990 13.535 1.00 0.00 O ATOM 568 CB CYS A 44 7.290 6.597 10.837 1.00 0.00 C ATOM 569 SG CYS A 44 7.516 5.750 9.241 1.00 0.00 S ATOM 0 H CYS A 44 5.154 5.082 11.974 1.00 0.00 H new ATOM 0 HA CYS A 44 8.099 5.091 12.140 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.394 7.215 10.784 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.132 7.270 11.002 1.00 0.00 H new ATOM 574 N ALA A 45 7.974 6.537 14.144 1.00 0.00 N ATOM 575 CA ALA A 45 7.888 7.278 15.397 1.00 0.00 C ATOM 576 C ALA A 45 8.040 8.777 15.160 1.00 0.00 C ATOM 577 O ALA A 45 8.185 9.553 16.105 1.00 0.00 O ATOM 578 CB ALA A 45 8.945 6.786 16.374 1.00 0.00 C ATOM 0 H ALA A 45 8.879 6.099 13.974 1.00 0.00 H new ATOM 0 HA ALA A 45 6.902 7.103 15.827 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.869 7.348 17.305 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.789 5.726 16.576 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.935 6.931 15.942 1.00 0.00 H new TER 584 ALA A 45