USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 254 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 6 LYS NZ :NH3+ 142:sc= 1.14 (180deg=0.0912) USER MOD Single : A 10 THR OG1 : rot 77:sc= 0.644 USER MOD Single : A 14 ASN : amide:sc= -0.1 X(o=-0.1,f=-0.1) USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= 2.3 (180deg=1.83) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 1.51 (180deg=1.36) USER MOD Single : A 20 GLN : amide:sc= 0.94 K(o=0.94,f=0) USER MOD Single : A 26 SER OG : rot -74:sc= 0.892 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -1.27 K(o=-1.3,f=-0.27) USER MOD Single : A 30 SER OG : rot 76:sc= 0.73 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0.483 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -161:sc= 1.81 (180deg=0.756) USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 7.106 -0.709 0.724 1.00 0.00 N ATOM 59 CA CYS A 5 5.918 -0.838 1.556 1.00 0.00 C ATOM 60 C CYS A 5 5.309 -2.241 1.516 1.00 0.00 C ATOM 61 O CYS A 5 4.089 -2.388 1.478 1.00 0.00 O ATOM 62 CB CYS A 5 4.883 0.242 1.207 1.00 0.00 C ATOM 63 SG CYS A 5 5.449 1.951 1.424 1.00 0.00 S ATOM 0 HA CYS A 5 6.238 -0.681 2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.576 0.107 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.998 0.088 1.824 1.00 0.00 H new ATOM 68 N LYS A 6 6.150 -3.279 1.584 1.00 0.00 N ATOM 69 CA LYS A 6 5.688 -4.653 1.739 1.00 0.00 C ATOM 70 C LYS A 6 5.574 -4.972 3.229 1.00 0.00 C ATOM 71 O LYS A 6 6.233 -5.885 3.725 1.00 0.00 O ATOM 72 CB LYS A 6 6.646 -5.607 1.017 1.00 0.00 C ATOM 73 CG LYS A 6 6.534 -5.448 -0.503 1.00 0.00 C ATOM 74 CD LYS A 6 7.608 -6.305 -1.179 1.00 0.00 C ATOM 75 CE LYS A 6 7.617 -6.144 -2.703 1.00 0.00 C ATOM 76 NZ LYS A 6 7.865 -4.751 -3.110 1.00 0.00 N ATOM 0 H LYS A 6 7.164 -3.186 1.533 1.00 0.00 H new ATOM 0 HA LYS A 6 4.704 -4.779 1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.670 -5.408 1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.420 -6.636 1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.543 -5.752 -0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.658 -4.401 -0.781 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.587 -6.034 -0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.442 -7.353 -0.929 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.385 -6.789 -3.131 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.661 -6.475 -3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.469 -4.739 -3.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.960 -4.286 -3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.341 -4.243 -2.337 1.00 0.00 H new ATOM 90 N GLY A 7 4.738 -4.200 3.934 1.00 0.00 N ATOM 91 CA GLY A 7 4.538 -4.274 5.373 1.00 0.00 C ATOM 92 C GLY A 7 4.392 -2.858 5.921 1.00 0.00 C ATOM 93 O GLY A 7 3.459 -2.156 5.537 1.00 0.00 O ATOM 0 H GLY A 7 4.164 -3.481 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.648 -4.861 5.601 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.381 -4.777 5.846 1.00 0.00 H new ATOM 97 N ARG A 8 5.319 -2.426 6.788 1.00 0.00 N ATOM 98 CA ARG A 8 5.349 -1.049 7.264 1.00 0.00 C ATOM 99 C ARG A 8 5.750 -0.150 6.100 1.00 0.00 C ATOM 100 O ARG A 8 6.761 -0.415 5.451 1.00 0.00 O ATOM 101 CB ARG A 8 6.368 -0.892 8.392 1.00 0.00 C ATOM 102 CG ARG A 8 6.009 -1.718 9.632 1.00 0.00 C ATOM 103 CD ARG A 8 7.023 -1.478 10.755 1.00 0.00 C ATOM 104 NE ARG A 8 8.402 -1.704 10.291 1.00 0.00 N ATOM 105 CZ ARG A 8 9.315 -0.761 9.998 1.00 0.00 C ATOM 106 NH1 ARG A 8 9.070 0.547 10.178 1.00 0.00 N ATOM 107 NH2 ARG A 8 10.495 -1.148 9.498 1.00 0.00 N ATOM 0 H ARG A 8 6.057 -3.017 7.171 1.00 0.00 H new ATOM 0 HA ARG A 8 4.365 -0.776 7.645 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.352 -1.193 8.032 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.438 0.160 8.669 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.009 -1.452 9.975 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.987 -2.777 9.376 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.924 -0.457 11.124 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.806 -2.142 11.592 1.00 0.00 H new ATOM 0 HE ARG A 8 8.695 -2.675 10.181 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.169 0.851 10.547 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.785 1.236 9.945 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.685 -2.139 9.347 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.204 -0.452 9.268 1.00 0.00 H new ATOM 121 N CYS A 9 4.958 0.892 5.825 1.00 0.00 N ATOM 122 CA CYS A 9 5.153 1.715 4.644 1.00 0.00 C ATOM 123 C CYS A 9 6.084 2.886 4.954 1.00 0.00 C ATOM 124 O CYS A 9 7.236 2.647 5.307 1.00 0.00 O ATOM 125 CB CYS A 9 3.803 2.092 4.025 1.00 0.00 C ATOM 126 SG CYS A 9 3.864 2.846 2.371 1.00 0.00 S ATOM 0 H CYS A 9 4.175 1.180 6.412 1.00 0.00 H new ATOM 0 HA CYS A 9 5.668 1.149 3.868 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.188 1.194 3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.298 2.784 4.699 1.00 0.00 H new ATOM 131 N THR A 10 5.613 4.134 4.830 1.00 0.00 N ATOM 132 CA THR A 10 6.426 5.326 5.037 1.00 0.00 C ATOM 133 C THR A 10 7.039 5.369 6.443 1.00 0.00 C ATOM 134 O THR A 10 8.085 5.987 6.636 1.00 0.00 O ATOM 135 CB THR A 10 5.612 6.585 4.703 1.00 0.00 C ATOM 136 OG1 THR A 10 6.450 7.723 4.706 1.00 0.00 O ATOM 137 CG2 THR A 10 4.439 6.811 5.663 1.00 0.00 C ATOM 0 H THR A 10 4.646 4.340 4.580 1.00 0.00 H new ATOM 0 HA THR A 10 7.273 5.289 4.352 1.00 0.00 H new ATOM 0 HB THR A 10 5.192 6.429 3.709 1.00 0.00 H new ATOM 0 HG1 THR A 10 6.974 7.745 3.878 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.902 7.715 5.375 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.762 5.958 5.618 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.817 6.921 6.679 1.00 0.00 H new ATOM 145 N GLU A 11 6.423 4.664 7.404 1.00 0.00 N ATOM 146 CA GLU A 11 6.932 4.459 8.754 1.00 0.00 C ATOM 147 C GLU A 11 8.400 4.022 8.741 1.00 0.00 C ATOM 148 O GLU A 11 9.158 4.400 9.633 1.00 0.00 O ATOM 149 CB GLU A 11 6.100 3.401 9.493 1.00 0.00 C ATOM 150 CG GLU A 11 4.583 3.623 9.437 1.00 0.00 C ATOM 151 CD GLU A 11 3.953 2.952 8.218 1.00 0.00 C ATOM 152 OE1 GLU A 11 3.705 1.730 8.302 1.00 0.00 O ATOM 153 OE2 GLU A 11 3.761 3.665 7.212 1.00 0.00 O ATOM 0 H GLU A 11 5.524 4.207 7.249 1.00 0.00 H new ATOM 0 HA GLU A 11 6.855 5.414 9.274 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.326 2.422 9.071 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.412 3.378 10.537 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.125 3.230 10.345 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.373 4.692 9.411 1.00 0.00 H new ATOM 160 N GLY A 12 8.800 3.235 7.734 1.00 0.00 N ATOM 161 CA GLY A 12 10.185 2.885 7.488 1.00 0.00 C ATOM 162 C GLY A 12 10.465 2.819 5.989 1.00 0.00 C ATOM 163 O GLY A 12 11.104 1.877 5.528 1.00 0.00 O ATOM 0 H GLY A 12 8.152 2.822 7.063 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.840 3.622 7.954 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.410 1.923 7.948 1.00 0.00 H new ATOM 167 N PHE A 13 10.002 3.819 5.229 1.00 0.00 N ATOM 168 CA PHE A 13 10.245 3.921 3.796 1.00 0.00 C ATOM 169 C PHE A 13 10.047 5.378 3.371 1.00 0.00 C ATOM 170 O PHE A 13 9.657 6.211 4.187 1.00 0.00 O ATOM 171 CB PHE A 13 9.321 2.961 3.028 1.00 0.00 C ATOM 172 CG PHE A 13 9.687 2.753 1.570 1.00 0.00 C ATOM 173 CD1 PHE A 13 10.887 2.103 1.235 1.00 0.00 C ATOM 174 CD2 PHE A 13 8.873 3.282 0.554 1.00 0.00 C ATOM 175 CE1 PHE A 13 11.278 1.996 -0.111 1.00 0.00 C ATOM 176 CE2 PHE A 13 9.273 3.192 -0.788 1.00 0.00 C ATOM 177 CZ PHE A 13 10.480 2.556 -1.120 1.00 0.00 C ATOM 0 H PHE A 13 9.442 4.586 5.602 1.00 0.00 H new ATOM 0 HA PHE A 13 11.268 3.627 3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.327 1.994 3.531 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.301 3.341 3.081 1.00 0.00 H new ATOM 0 HD1 PHE A 13 11.509 1.685 2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.937 3.759 0.807 1.00 0.00 H new ATOM 0 HE1 PHE A 13 12.193 1.483 -0.368 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.652 3.612 -1.566 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.794 2.498 -2.152 1.00 0.00 H new ATOM 187 N ASN A 14 10.332 5.694 2.103 1.00 0.00 N ATOM 188 CA ASN A 14 10.195 7.039 1.571 1.00 0.00 C ATOM 189 C ASN A 14 8.716 7.375 1.352 1.00 0.00 C ATOM 190 O ASN A 14 8.061 7.883 2.262 1.00 0.00 O ATOM 191 CB ASN A 14 11.050 7.172 0.303 1.00 0.00 C ATOM 192 CG ASN A 14 10.891 8.539 -0.357 1.00 0.00 C ATOM 193 OD1 ASN A 14 10.366 8.638 -1.463 1.00 0.00 O ATOM 194 ND2 ASN A 14 11.343 9.595 0.320 1.00 0.00 N ATOM 0 H ASN A 14 10.666 5.014 1.419 1.00 0.00 H new ATOM 0 HA ASN A 14 10.567 7.774 2.285 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.098 7.011 0.555 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.770 6.393 -0.406 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.259 10.530 -0.078 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.773 9.468 1.236 1.00 0.00 H new ATOM 201 N VAL A 15 8.193 7.112 0.151 1.00 0.00 N ATOM 202 CA VAL A 15 6.858 7.529 -0.250 1.00 0.00 C ATOM 203 C VAL A 15 5.811 6.592 0.350 1.00 0.00 C ATOM 204 O VAL A 15 6.064 5.401 0.522 1.00 0.00 O ATOM 205 CB VAL A 15 6.784 7.610 -1.785 1.00 0.00 C ATOM 206 CG1 VAL A 15 6.988 6.255 -2.474 1.00 0.00 C ATOM 207 CG2 VAL A 15 5.454 8.213 -2.250 1.00 0.00 C ATOM 0 H VAL A 15 8.694 6.598 -0.573 1.00 0.00 H new ATOM 0 HA VAL A 15 6.642 8.525 0.137 1.00 0.00 H new ATOM 0 HB VAL A 15 7.608 8.261 -2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.924 6.383 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.969 5.858 -2.213 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.216 5.559 -2.145 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.435 8.256 -3.339 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.630 7.593 -1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.350 9.220 -1.846 1.00 0.00 H new ATOM 217 N ASP A 16 4.633 7.138 0.670 1.00 0.00 N ATOM 218 CA ASP A 16 3.543 6.391 1.277 1.00 0.00 C ATOM 219 C ASP A 16 2.746 5.644 0.203 1.00 0.00 C ATOM 220 O ASP A 16 1.552 5.883 0.016 1.00 0.00 O ATOM 221 CB ASP A 16 2.681 7.349 2.110 1.00 0.00 C ATOM 222 CG ASP A 16 1.625 6.624 2.940 1.00 0.00 C ATOM 223 OD1 ASP A 16 1.900 5.481 3.365 1.00 0.00 O ATOM 224 OD2 ASP A 16 0.545 7.227 3.127 1.00 0.00 O ATOM 0 H ASP A 16 4.414 8.121 0.510 1.00 0.00 H new ATOM 0 HA ASP A 16 3.933 5.629 1.952 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.325 7.926 2.774 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.190 8.059 1.445 1.00 0.00 H new ATOM 229 N LYS A 17 3.424 4.730 -0.504 1.00 0.00 N ATOM 230 CA LYS A 17 2.813 3.865 -1.500 1.00 0.00 C ATOM 231 C LYS A 17 2.065 2.740 -0.786 1.00 0.00 C ATOM 232 O LYS A 17 2.628 1.700 -0.463 1.00 0.00 O ATOM 233 CB LYS A 17 3.841 3.383 -2.542 1.00 0.00 C ATOM 234 CG LYS A 17 5.084 2.675 -1.979 1.00 0.00 C ATOM 235 CD LYS A 17 6.108 2.327 -3.067 1.00 0.00 C ATOM 236 CE LYS A 17 5.579 1.359 -4.131 1.00 0.00 C ATOM 237 NZ LYS A 17 4.983 0.147 -3.544 1.00 0.00 N ATOM 0 H LYS A 17 4.426 4.575 -0.392 1.00 0.00 H new ATOM 0 HA LYS A 17 2.080 4.422 -2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.340 2.703 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.169 4.243 -3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.555 3.315 -1.233 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.778 1.762 -1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.432 3.246 -3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.988 1.889 -2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.833 1.868 -4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.394 1.074 -4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.842 -0.566 -4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.619 -0.234 -2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.066 0.384 -3.114 1.00 0.00 H new ATOM 251 N LYS A 18 0.782 2.975 -0.510 1.00 0.00 N ATOM 252 CA LYS A 18 -0.074 2.044 0.204 1.00 0.00 C ATOM 253 C LYS A 18 -0.563 0.948 -0.741 1.00 0.00 C ATOM 254 O LYS A 18 -0.627 -0.215 -0.350 1.00 0.00 O ATOM 255 CB LYS A 18 -1.243 2.818 0.818 1.00 0.00 C ATOM 256 CG LYS A 18 -0.734 3.712 1.958 1.00 0.00 C ATOM 257 CD LYS A 18 -1.820 4.650 2.497 1.00 0.00 C ATOM 258 CE LYS A 18 -2.267 5.720 1.491 1.00 0.00 C ATOM 259 NZ LYS A 18 -1.148 6.566 1.039 1.00 0.00 N ATOM 0 H LYS A 18 0.306 3.834 -0.784 1.00 0.00 H new ATOM 0 HA LYS A 18 0.484 1.559 1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.728 3.427 0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.993 2.123 1.196 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.364 3.085 2.769 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.109 4.304 1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.686 4.057 2.792 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.449 5.142 3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.725 5.236 0.628 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.032 6.347 1.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.521 7.391 0.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.601 6.888 1.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.531 6.017 0.407 1.00 0.00 H new ATOM 273 N CYS A 19 -0.907 1.322 -1.980 1.00 0.00 N ATOM 274 CA CYS A 19 -1.370 0.391 -2.994 1.00 0.00 C ATOM 275 C CYS A 19 -0.969 0.884 -4.383 1.00 0.00 C ATOM 276 O CYS A 19 -1.763 1.501 -5.092 1.00 0.00 O ATOM 277 CB CYS A 19 -2.884 0.195 -2.876 1.00 0.00 C ATOM 278 SG CYS A 19 -3.610 -0.857 -4.161 1.00 0.00 S ATOM 0 H CYS A 19 -0.868 2.290 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.897 -0.579 -2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.106 -0.239 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.367 1.171 -2.908 1.00 0.00 H new ATOM 283 N GLN A 20 0.266 0.567 -4.777 1.00 0.00 N ATOM 284 CA GLN A 20 0.697 0.554 -6.161 1.00 0.00 C ATOM 285 C GLN A 20 0.260 -0.786 -6.750 1.00 0.00 C ATOM 286 O GLN A 20 -0.552 -0.819 -7.672 1.00 0.00 O ATOM 287 CB GLN A 20 2.218 0.753 -6.220 1.00 0.00 C ATOM 288 CG GLN A 20 2.741 0.687 -7.658 1.00 0.00 C ATOM 289 CD GLN A 20 4.221 1.049 -7.733 1.00 0.00 C ATOM 290 OE1 GLN A 20 4.580 2.091 -8.276 1.00 0.00 O ATOM 291 NE2 GLN A 20 5.091 0.193 -7.193 1.00 0.00 N ATOM 0 H GLN A 20 1.004 0.308 -4.122 1.00 0.00 H new ATOM 0 HA GLN A 20 0.251 1.362 -6.741 1.00 0.00 H new ATOM 0 HB2 GLN A 20 2.476 1.717 -5.782 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.709 -0.012 -5.618 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.591 -0.317 -8.055 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.167 1.368 -8.287 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.756 -0.663 -6.750 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.090 0.395 -7.223 1.00 0.00 H new ATOM 300 N CYS A 21 0.787 -1.877 -6.182 1.00 0.00 N ATOM 301 CA CYS A 21 0.413 -3.259 -6.453 1.00 0.00 C ATOM 302 C CYS A 21 1.283 -4.183 -5.602 1.00 0.00 C ATOM 303 O CYS A 21 0.773 -5.073 -4.926 1.00 0.00 O ATOM 304 CB CYS A 21 0.575 -3.635 -7.934 1.00 0.00 C ATOM 305 SG CYS A 21 0.339 -5.403 -8.285 1.00 0.00 S ATOM 0 H CYS A 21 1.527 -1.809 -5.483 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.642 -3.371 -6.203 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.140 -3.061 -8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.571 -3.340 -8.265 1.00 0.00 H new ATOM 310 N ASP A 22 2.603 -3.975 -5.667 1.00 0.00 N ATOM 311 CA ASP A 22 3.629 -4.849 -5.108 1.00 0.00 C ATOM 312 C ASP A 22 3.522 -5.053 -3.597 1.00 0.00 C ATOM 313 O ASP A 22 4.041 -6.046 -3.086 1.00 0.00 O ATOM 314 CB ASP A 22 5.011 -4.296 -5.465 1.00 0.00 C ATOM 315 CG ASP A 22 5.242 -2.925 -4.840 1.00 0.00 C ATOM 316 OD1 ASP A 22 4.709 -1.944 -5.403 1.00 0.00 O ATOM 317 OD2 ASP A 22 5.942 -2.877 -3.805 1.00 0.00 O ATOM 0 H ASP A 22 2.997 -3.157 -6.131 1.00 0.00 H new ATOM 0 HA ASP A 22 3.475 -5.833 -5.551 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.781 -4.988 -5.122 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.107 -4.224 -6.548 1.00 0.00 H new ATOM 322 N GLU A 23 2.874 -4.126 -2.886 1.00 0.00 N ATOM 323 CA GLU A 23 2.643 -4.216 -1.456 1.00 0.00 C ATOM 324 C GLU A 23 1.940 -5.533 -1.137 1.00 0.00 C ATOM 325 O GLU A 23 1.086 -5.978 -1.902 1.00 0.00 O ATOM 326 CB GLU A 23 1.793 -3.037 -0.963 1.00 0.00 C ATOM 327 CG GLU A 23 2.432 -1.671 -1.254 1.00 0.00 C ATOM 328 CD GLU A 23 2.054 -1.074 -2.609 1.00 0.00 C ATOM 329 OE1 GLU A 23 1.496 -1.805 -3.455 1.00 0.00 O ATOM 330 OE2 GLU A 23 2.332 0.129 -2.796 1.00 0.00 O ATOM 0 H GLU A 23 2.491 -3.278 -3.304 1.00 0.00 H new ATOM 0 HA GLU A 23 3.605 -4.179 -0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.812 -3.081 -1.436 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.634 -3.136 0.111 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.141 -0.973 -0.469 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.516 -1.773 -1.205 1.00 0.00 H new ATOM 337 N LEU A 24 2.300 -6.148 -0.005 1.00 0.00 N ATOM 338 CA LEU A 24 1.796 -7.457 0.394 1.00 0.00 C ATOM 339 C LEU A 24 0.275 -7.520 0.566 1.00 0.00 C ATOM 340 O LEU A 24 -0.281 -8.613 0.669 1.00 0.00 O ATOM 341 CB LEU A 24 2.566 -8.008 1.604 1.00 0.00 C ATOM 342 CG LEU A 24 2.614 -7.123 2.860 1.00 0.00 C ATOM 343 CD1 LEU A 24 1.246 -6.907 3.517 1.00 0.00 C ATOM 344 CD2 LEU A 24 3.539 -7.809 3.870 1.00 0.00 C ATOM 0 H LEU A 24 2.956 -5.743 0.663 1.00 0.00 H new ATOM 0 HA LEU A 24 1.992 -8.124 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.124 -8.965 1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.591 -8.209 1.291 1.00 0.00 H new ATOM 0 HG LEU A 24 2.971 -6.138 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.361 -6.273 4.396 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.574 -6.425 2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.830 -7.869 3.815 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.597 -7.207 4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.144 -8.795 4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.535 -7.913 3.439 1.00 0.00 H new ATOM 356 N CYS A 25 -0.397 -6.362 0.542 1.00 0.00 N ATOM 357 CA CYS A 25 -1.834 -6.235 0.387 1.00 0.00 C ATOM 358 C CYS A 25 -2.356 -7.126 -0.742 1.00 0.00 C ATOM 359 O CYS A 25 -3.378 -7.782 -0.565 1.00 0.00 O ATOM 360 CB CYS A 25 -2.170 -4.769 0.112 1.00 0.00 C ATOM 361 SG CYS A 25 -1.966 -3.683 1.545 1.00 0.00 S ATOM 0 H CYS A 25 0.071 -5.461 0.634 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.321 -6.562 1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.536 -4.408 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.201 -4.703 -0.237 1.00 0.00 H new ATOM 366 N SER A 26 -1.641 -7.164 -1.878 1.00 0.00 N ATOM 367 CA SER A 26 -1.933 -8.037 -3.010 1.00 0.00 C ATOM 368 C SER A 26 -2.232 -9.465 -2.553 1.00 0.00 C ATOM 369 O SER A 26 -3.291 -10.010 -2.857 1.00 0.00 O ATOM 370 CB SER A 26 -0.758 -8.022 -3.992 1.00 0.00 C ATOM 371 OG SER A 26 0.461 -8.339 -3.350 1.00 0.00 O ATOM 0 H SER A 26 -0.825 -6.571 -2.031 1.00 0.00 H new ATOM 0 HA SER A 26 -2.825 -7.660 -3.511 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.944 -8.737 -4.794 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.681 -7.038 -4.454 1.00 0.00 H new ATOM 0 HG SER A 26 0.752 -7.577 -2.807 1.00 0.00 H new ATOM 377 N TYR A 27 -1.287 -10.056 -1.817 1.00 0.00 N ATOM 378 CA TYR A 27 -1.375 -11.421 -1.332 1.00 0.00 C ATOM 379 C TYR A 27 -2.449 -11.525 -0.251 1.00 0.00 C ATOM 380 O TYR A 27 -3.214 -12.489 -0.232 1.00 0.00 O ATOM 381 CB TYR A 27 -0.004 -11.875 -0.813 1.00 0.00 C ATOM 382 CG TYR A 27 1.162 -11.487 -1.706 1.00 0.00 C ATOM 383 CD1 TYR A 27 1.112 -11.740 -3.089 1.00 0.00 C ATOM 384 CD2 TYR A 27 2.233 -10.747 -1.174 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.089 -11.198 -3.941 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.204 -10.196 -2.027 1.00 0.00 C ATOM 387 CZ TYR A 27 3.120 -10.403 -3.413 1.00 0.00 C ATOM 388 OH TYR A 27 4.036 -9.832 -4.248 1.00 0.00 O ATOM 0 H TYR A 27 -0.426 -9.584 -1.541 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.663 -12.083 -2.149 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.155 -11.450 0.178 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.013 -12.959 -0.697 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.321 -12.352 -3.497 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.309 -10.602 -0.107 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.047 -11.393 -5.002 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.015 -9.613 -1.616 1.00 0.00 H new ATOM 0 HH TYR A 27 4.680 -9.314 -3.722 1.00 0.00 H new ATOM 398 N TYR A 28 -2.520 -10.522 0.633 1.00 0.00 N ATOM 399 CA TYR A 28 -3.497 -10.449 1.708 1.00 0.00 C ATOM 400 C TYR A 28 -4.826 -9.892 1.184 1.00 0.00 C ATOM 401 O TYR A 28 -5.327 -8.890 1.690 1.00 0.00 O ATOM 402 CB TYR A 28 -2.906 -9.618 2.854 1.00 0.00 C ATOM 403 CG TYR A 28 -3.733 -9.621 4.126 1.00 0.00 C ATOM 404 CD1 TYR A 28 -3.853 -10.803 4.878 1.00 0.00 C ATOM 405 CD2 TYR A 28 -4.408 -8.459 4.540 1.00 0.00 C ATOM 406 CE1 TYR A 28 -4.666 -10.831 6.024 1.00 0.00 C ATOM 407 CE2 TYR A 28 -5.224 -8.488 5.682 1.00 0.00 C ATOM 408 CZ TYR A 28 -5.359 -9.675 6.420 1.00 0.00 C ATOM 409 OH TYR A 28 -6.161 -9.701 7.524 1.00 0.00 O ATOM 0 H TYR A 28 -1.883 -9.726 0.614 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.718 -11.443 2.096 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.909 -9.995 3.083 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.787 -8.589 2.516 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.319 -11.691 4.574 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -4.299 -7.543 3.979 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -4.758 -11.740 6.600 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.748 -7.597 5.993 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.564 -8.818 7.656 1.00 0.00 H new ATOM 419 N GLN A 29 -5.394 -10.580 0.181 1.00 0.00 N ATOM 420 CA GLN A 29 -6.684 -10.339 -0.463 1.00 0.00 C ATOM 421 C GLN A 29 -7.148 -8.878 -0.451 1.00 0.00 C ATOM 422 O GLN A 29 -8.271 -8.580 -0.051 1.00 0.00 O ATOM 423 CB GLN A 29 -7.743 -11.335 0.049 1.00 0.00 C ATOM 424 CG GLN A 29 -8.124 -11.249 1.539 1.00 0.00 C ATOM 425 CD GLN A 29 -7.026 -11.683 2.511 1.00 0.00 C ATOM 426 OE1 GLN A 29 -6.735 -10.974 3.471 1.00 0.00 O ATOM 427 NE2 GLN A 29 -6.419 -12.849 2.281 1.00 0.00 N ATOM 0 H GLN A 29 -4.920 -11.384 -0.230 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.538 -10.532 -1.526 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.650 -11.198 -0.541 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.383 -12.344 -0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.406 -10.221 1.768 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.005 -11.867 1.710 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.686 -13.412 1.474 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.688 -13.177 2.912 1.00 0.00 H new ATOM 436 N SER A 30 -6.274 -7.971 -0.898 1.00 0.00 N ATOM 437 CA SER A 30 -6.521 -6.538 -0.948 1.00 0.00 C ATOM 438 C SER A 30 -5.686 -5.945 -2.084 1.00 0.00 C ATOM 439 O SER A 30 -4.926 -6.668 -2.724 1.00 0.00 O ATOM 440 CB SER A 30 -6.159 -5.896 0.398 1.00 0.00 C ATOM 441 OG SER A 30 -6.877 -6.476 1.466 1.00 0.00 O ATOM 0 H SER A 30 -5.349 -8.228 -1.244 1.00 0.00 H new ATOM 0 HA SER A 30 -7.576 -6.340 -1.135 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.089 -6.006 0.577 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.367 -4.827 0.358 1.00 0.00 H new ATOM 0 HG SER A 30 -6.491 -7.350 1.683 1.00 0.00 H new ATOM 447 N CYS A 31 -5.816 -4.636 -2.327 1.00 0.00 N ATOM 448 CA CYS A 31 -5.050 -3.900 -3.326 1.00 0.00 C ATOM 449 C CYS A 31 -5.069 -4.580 -4.699 1.00 0.00 C ATOM 450 O CYS A 31 -6.075 -4.510 -5.398 1.00 0.00 O ATOM 451 CB CYS A 31 -3.634 -3.588 -2.818 1.00 0.00 C ATOM 452 SG CYS A 31 -2.605 -2.625 -3.961 1.00 0.00 S ATOM 0 H CYS A 31 -6.476 -4.048 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.544 -2.941 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.713 -3.043 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.127 -4.528 -2.600 1.00 0.00 H new ATOM 457 N CYS A 32 -3.955 -5.195 -5.116 1.00 0.00 N ATOM 458 CA CYS A 32 -3.710 -5.467 -6.522 1.00 0.00 C ATOM 459 C CYS A 32 -4.693 -6.501 -7.050 1.00 0.00 C ATOM 460 O CYS A 32 -4.819 -7.579 -6.473 1.00 0.00 O ATOM 461 CB CYS A 32 -2.260 -5.898 -6.733 1.00 0.00 C ATOM 462 SG CYS A 32 -1.694 -5.644 -8.435 1.00 0.00 S ATOM 0 H CYS A 32 -3.213 -5.511 -4.492 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.869 -4.552 -7.092 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.617 -5.339 -6.054 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.157 -6.952 -6.474 1.00 0.00 H new ATOM 467 N THR A 33 -5.403 -6.144 -8.127 1.00 0.00 N ATOM 468 CA THR A 33 -6.497 -6.896 -8.728 1.00 0.00 C ATOM 469 C THR A 33 -7.764 -6.830 -7.866 1.00 0.00 C ATOM 470 O THR A 33 -8.820 -6.456 -8.372 1.00 0.00 O ATOM 471 CB THR A 33 -6.087 -8.340 -9.066 1.00 0.00 C ATOM 472 OG1 THR A 33 -4.837 -8.345 -9.726 1.00 0.00 O ATOM 473 CG2 THR A 33 -7.121 -9.001 -9.983 1.00 0.00 C ATOM 0 H THR A 33 -5.215 -5.274 -8.625 1.00 0.00 H new ATOM 0 HA THR A 33 -6.738 -6.419 -9.678 1.00 0.00 H new ATOM 0 HB THR A 33 -6.024 -8.897 -8.131 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.582 -9.268 -9.936 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.809 -10.021 -10.208 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.090 -9.020 -9.485 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.201 -8.433 -10.910 1.00 0.00 H new ATOM 481 N ASP A 34 -7.664 -7.204 -6.585 1.00 0.00 N ATOM 482 CA ASP A 34 -8.798 -7.334 -5.683 1.00 0.00 C ATOM 483 C ASP A 34 -9.582 -6.026 -5.555 1.00 0.00 C ATOM 484 O ASP A 34 -10.778 -6.006 -5.841 1.00 0.00 O ATOM 485 CB ASP A 34 -8.317 -7.839 -4.322 1.00 0.00 C ATOM 486 CG ASP A 34 -9.502 -8.042 -3.390 1.00 0.00 C ATOM 487 OD1 ASP A 34 -10.320 -8.939 -3.689 1.00 0.00 O ATOM 488 OD2 ASP A 34 -9.608 -7.263 -2.421 1.00 0.00 O ATOM 0 H ASP A 34 -6.772 -7.428 -6.145 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.490 -8.064 -6.103 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.776 -8.777 -4.444 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.620 -7.124 -3.886 1.00 0.00 H new ATOM 493 N TYR A 35 -8.912 -4.938 -5.155 1.00 0.00 N ATOM 494 CA TYR A 35 -9.460 -3.591 -5.245 1.00 0.00 C ATOM 495 C TYR A 35 -8.312 -2.580 -5.328 1.00 0.00 C ATOM 496 O TYR A 35 -7.852 -2.038 -4.326 1.00 0.00 O ATOM 497 CB TYR A 35 -10.511 -3.319 -4.155 1.00 0.00 C ATOM 498 CG TYR A 35 -10.045 -2.887 -2.776 1.00 0.00 C ATOM 499 CD1 TYR A 35 -9.421 -3.800 -1.909 1.00 0.00 C ATOM 500 CD2 TYR A 35 -10.361 -1.598 -2.316 1.00 0.00 C ATOM 501 CE1 TYR A 35 -9.192 -3.451 -0.565 1.00 0.00 C ATOM 502 CE2 TYR A 35 -10.107 -1.241 -0.985 1.00 0.00 C ATOM 503 CZ TYR A 35 -9.558 -2.176 -0.098 1.00 0.00 C ATOM 504 OH TYR A 35 -9.391 -1.847 1.216 1.00 0.00 O ATOM 0 H TYR A 35 -7.972 -4.974 -4.760 1.00 0.00 H new ATOM 0 HA TYR A 35 -10.030 -3.478 -6.167 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -11.184 -2.549 -4.531 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -11.102 -4.227 -4.033 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.117 -4.770 -2.274 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -10.802 -0.879 -2.991 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -8.735 -4.162 0.107 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -10.335 -0.243 -0.642 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.695 -0.927 1.364 1.00 0.00 H new ATOM 514 N THR A 36 -7.814 -2.382 -6.553 1.00 0.00 N ATOM 515 CA THR A 36 -6.582 -1.662 -6.839 1.00 0.00 C ATOM 516 C THR A 36 -6.748 -0.150 -6.669 1.00 0.00 C ATOM 517 O THR A 36 -6.858 0.594 -7.642 1.00 0.00 O ATOM 518 CB THR A 36 -6.027 -2.090 -8.208 1.00 0.00 C ATOM 519 OG1 THR A 36 -4.865 -1.348 -8.511 1.00 0.00 O ATOM 520 CG2 THR A 36 -7.019 -1.986 -9.375 1.00 0.00 C ATOM 0 H THR A 36 -8.275 -2.731 -7.393 1.00 0.00 H new ATOM 0 HA THR A 36 -5.828 -1.935 -6.100 1.00 0.00 H new ATOM 0 HB THR A 36 -5.803 -3.152 -8.105 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.517 -1.627 -9.383 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.533 -2.310 -10.295 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.882 -2.622 -9.177 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.347 -0.952 -9.482 1.00 0.00 H new ATOM 528 N ALA A 37 -6.715 0.294 -5.411 1.00 0.00 N ATOM 529 CA ALA A 37 -6.748 1.695 -5.024 1.00 0.00 C ATOM 530 C ALA A 37 -6.146 1.864 -3.634 1.00 0.00 C ATOM 531 O ALA A 37 -5.358 2.782 -3.411 1.00 0.00 O ATOM 532 CB ALA A 37 -8.186 2.213 -5.053 1.00 0.00 C ATOM 0 H ALA A 37 -6.663 -0.337 -4.611 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.157 2.276 -5.732 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.200 3.263 -4.762 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -8.589 2.110 -6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -8.795 1.635 -4.358 1.00 0.00 H new ATOM 538 N GLU A 38 -6.523 0.983 -2.700 1.00 0.00 N ATOM 539 CA GLU A 38 -6.070 1.013 -1.321 1.00 0.00 C ATOM 540 C GLU A 38 -6.233 -0.378 -0.708 1.00 0.00 C ATOM 541 O GLU A 38 -6.745 -1.290 -1.356 1.00 0.00 O ATOM 542 CB GLU A 38 -6.824 2.106 -0.546 1.00 0.00 C ATOM 543 CG GLU A 38 -8.330 1.840 -0.458 1.00 0.00 C ATOM 544 CD GLU A 38 -9.079 3.060 0.070 1.00 0.00 C ATOM 545 OE1 GLU A 38 -8.820 3.433 1.235 1.00 0.00 O ATOM 546 OE2 GLU A 38 -9.896 3.605 -0.704 1.00 0.00 O ATOM 0 H GLU A 38 -7.166 0.216 -2.895 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.012 1.269 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.413 2.180 0.461 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.657 3.069 -1.030 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.713 1.574 -1.443 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.513 0.987 0.196 1.00 0.00 H new ATOM 553 N CYS A 39 -5.782 -0.536 0.541 1.00 0.00 N ATOM 554 CA CYS A 39 -5.908 -1.766 1.303 1.00 0.00 C ATOM 555 C CYS A 39 -6.043 -1.425 2.781 1.00 0.00 C ATOM 556 O CYS A 39 -5.076 -1.455 3.538 1.00 0.00 O ATOM 557 CB CYS A 39 -4.747 -2.717 1.021 1.00 0.00 C ATOM 558 SG CYS A 39 -3.069 -2.037 1.039 1.00 0.00 S ATOM 0 H CYS A 39 -5.310 0.209 1.054 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.808 -2.298 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.789 -3.522 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.914 -3.168 0.043 1.00 0.00 H new ATOM 563 N LYS A 40 -7.274 -1.083 3.165 1.00 0.00 N ATOM 564 CA LYS A 40 -7.647 -0.635 4.494 1.00 0.00 C ATOM 565 C LYS A 40 -9.176 -0.558 4.552 1.00 0.00 C ATOM 566 O LYS A 40 -9.712 0.545 4.627 1.00 0.00 O ATOM 567 CB LYS A 40 -7.001 0.731 4.787 1.00 0.00 C ATOM 568 CG LYS A 40 -7.096 1.695 3.593 1.00 0.00 C ATOM 569 CD LYS A 40 -7.050 3.168 4.018 1.00 0.00 C ATOM 570 CE LYS A 40 -8.324 3.658 4.724 1.00 0.00 C ATOM 571 NZ LYS A 40 -9.540 3.399 3.931 1.00 0.00 N ATOM 0 H LYS A 40 -8.068 -1.115 2.525 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.292 -1.331 5.254 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.487 1.181 5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.953 0.585 5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.277 1.494 2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.023 1.506 3.051 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.199 3.317 4.683 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.877 3.784 3.136 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.413 3.165 5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.241 4.727 4.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.311 4.009 4.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.351 3.603 2.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.817 2.402 4.035 1.00 0.00 H new ATOM 585 N PRO A 41 -9.883 -1.700 4.480 1.00 0.00 N ATOM 586 CA PRO A 41 -11.317 -1.764 4.224 1.00 0.00 C ATOM 587 C PRO A 41 -12.120 -1.170 5.384 1.00 0.00 C ATOM 588 O PRO A 41 -12.492 -1.872 6.323 1.00 0.00 O ATOM 589 CB PRO A 41 -11.620 -3.245 3.980 1.00 0.00 C ATOM 590 CG PRO A 41 -10.525 -3.966 4.759 1.00 0.00 C ATOM 591 CD PRO A 41 -9.328 -3.042 4.550 1.00 0.00 C ATOM 0 HA PRO A 41 -11.608 -1.167 3.360 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -12.613 -3.516 4.339 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.587 -3.492 2.919 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -10.778 -4.074 5.814 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -10.340 -4.968 4.371 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -8.616 -3.130 5.370 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -8.793 -3.294 3.635 1.00 0.00 H new