USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 323 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 ASP N :NH3+ 163:sc= 0.0506 (180deg=0.0206) USER MOD Single : A 2 GLN : amide:sc= 0.62 K(o=0.62,f=-7.1!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0329 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.207 F(o=-1,f=-0.21) USER MOD Single : A 17 LYS NZ :NH3+ 150:sc= 0.726 (180deg=-2.03!) USER MOD Single : A 18 LYS NZ :NH3+ 149:sc= 1.18 (180deg=-0.204) USER MOD Single : A 20 GLN : amide:sc= 0.458 K(o=0.46,f=-3.1) USER MOD Single : A 26 SER OG : rot 180:sc= 0.145 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= -0.534 K(o=-0.53,f=-1.1) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0652 USER MOD Single : A 33 THR OG1 : rot -86:sc= 0.128 USER MOD Single : A 35 TYR OH : rot 59:sc= 0.767 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.144 USER MOD Single : A 40 LYS NZ :NH3+ -106:sc= 1.07 (180deg=-0.0819) USER MOD Single : A 42 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.099 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.325 -6.841 -5.135 1.00 0.00 N ATOM 2 CA ASP A 1 -12.377 -6.936 -6.269 1.00 0.00 C ATOM 3 C ASP A 1 -11.593 -5.640 -6.408 1.00 0.00 C ATOM 4 O ASP A 1 -11.669 -4.950 -7.427 1.00 0.00 O ATOM 5 CB ASP A 1 -13.122 -7.237 -7.570 1.00 0.00 C ATOM 6 CG ASP A 1 -12.536 -8.422 -8.304 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.329 -8.401 -8.610 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.283 -9.389 -8.570 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.042 -7.589 -5.219 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.808 -6.955 -4.240 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.791 -5.911 -5.149 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.683 -7.752 -6.069 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.171 -7.432 -7.349 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.090 -6.360 -8.216 1.00 0.00 H new ATOM 15 N GLN A 2 -10.855 -5.304 -5.360 1.00 0.00 N ATOM 16 CA GLN A 2 -10.066 -4.083 -5.321 1.00 0.00 C ATOM 17 C GLN A 2 -8.815 -4.310 -4.486 1.00 0.00 C ATOM 18 O GLN A 2 -8.222 -3.370 -3.952 1.00 0.00 O ATOM 19 CB GLN A 2 -10.891 -2.937 -4.727 1.00 0.00 C ATOM 20 CG GLN A 2 -11.509 -2.024 -5.769 1.00 0.00 C ATOM 21 CD GLN A 2 -10.478 -1.465 -6.724 1.00 0.00 C ATOM 22 OE1 GLN A 2 -9.499 -0.848 -6.304 1.00 0.00 O ATOM 23 NE2 GLN A 2 -10.680 -1.687 -8.011 1.00 0.00 N ATOM 0 H GLN A 2 -10.787 -5.870 -4.514 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.777 -3.814 -6.337 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.684 -3.356 -4.108 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.253 -2.345 -4.071 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.262 -2.576 -6.332 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.023 -1.202 -5.270 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.505 -2.203 -8.316 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.011 -1.342 -8.699 1.00 0.00 H new ATOM 32 N GLU A 3 -8.421 -5.571 -4.385 1.00 0.00 N ATOM 33 CA GLU A 3 -7.290 -5.966 -3.559 1.00 0.00 C ATOM 34 C GLU A 3 -6.022 -6.099 -4.397 1.00 0.00 C ATOM 35 O GLU A 3 -5.295 -7.091 -4.305 1.00 0.00 O ATOM 36 CB GLU A 3 -7.587 -7.284 -2.825 1.00 0.00 C ATOM 37 CG GLU A 3 -8.530 -8.224 -3.570 1.00 0.00 C ATOM 38 CD GLU A 3 -9.958 -8.154 -3.066 1.00 0.00 C ATOM 39 OE1 GLU A 3 -10.687 -7.225 -3.465 1.00 0.00 O ATOM 40 OE2 GLU A 3 -10.361 -9.036 -2.275 1.00 0.00 O ATOM 0 H GLU A 3 -8.874 -6.345 -4.871 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.128 -5.185 -2.816 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.646 -7.803 -2.642 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.019 -7.054 -1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.513 -7.980 -4.632 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.166 -9.247 -3.473 1.00 0.00 H new ATOM 47 N SER A 4 -5.770 -5.097 -5.223 1.00 0.00 N ATOM 48 CA SER A 4 -4.574 -5.065 -6.050 1.00 0.00 C ATOM 49 C SER A 4 -4.021 -3.647 -6.122 1.00 0.00 C ATOM 50 O SER A 4 -4.776 -2.677 -6.193 1.00 0.00 O ATOM 51 CB SER A 4 -4.884 -5.579 -7.457 1.00 0.00 C ATOM 52 OG SER A 4 -6.021 -6.429 -7.456 1.00 0.00 O ATOM 0 H SER A 4 -6.382 -4.289 -5.339 1.00 0.00 H new ATOM 0 HA SER A 4 -3.824 -5.714 -5.598 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.059 -4.735 -8.125 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.022 -6.121 -7.847 1.00 0.00 H new ATOM 0 HG SER A 4 -6.197 -6.741 -8.368 1.00 0.00 H new ATOM 58 N CYS A 5 -2.705 -3.531 -6.101 1.00 0.00 N ATOM 59 CA CYS A 5 -2.054 -2.233 -6.164 1.00 0.00 C ATOM 60 C CYS A 5 -1.559 -1.955 -7.575 1.00 0.00 C ATOM 61 O CYS A 5 -0.947 -2.814 -8.199 1.00 0.00 O ATOM 62 CB CYS A 5 -0.889 -2.174 -5.170 1.00 0.00 C ATOM 63 SG CYS A 5 -1.325 -2.713 -3.483 1.00 0.00 S ATOM 0 H CYS A 5 -2.064 -4.322 -6.041 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.781 -1.467 -5.895 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.076 -2.798 -5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.512 -1.152 -5.128 1.00 0.00 H new ATOM 68 N LYS A 6 -1.857 -0.768 -8.086 1.00 0.00 N ATOM 69 CA LYS A 6 -1.365 -0.355 -9.397 1.00 0.00 C ATOM 70 C LYS A 6 -0.581 0.945 -9.269 1.00 0.00 C ATOM 71 O LYS A 6 0.641 0.968 -9.414 1.00 0.00 O ATOM 72 CB LYS A 6 -2.526 -0.178 -10.387 1.00 0.00 C ATOM 73 CG LYS A 6 -3.707 -1.099 -10.128 1.00 0.00 C ATOM 74 CD LYS A 6 -3.873 -2.113 -11.246 1.00 0.00 C ATOM 75 CE LYS A 6 -3.884 -3.537 -10.713 1.00 0.00 C ATOM 76 NZ LYS A 6 -2.868 -4.393 -11.381 1.00 0.00 N ATOM 0 H LYS A 6 -2.436 -0.073 -7.615 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.707 -1.135 -9.781 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.869 0.856 -10.347 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.157 -0.353 -11.398 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.564 -1.619 -9.181 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.618 -0.508 -10.033 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.802 -1.917 -11.781 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.061 -1.999 -11.965 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.696 -3.523 -9.639 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.874 -3.970 -10.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.911 -5.354 -10.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.061 -4.428 -12.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.920 -3.996 -11.222 1.00 0.00 H new ATOM 90 N GLY A 7 -1.291 2.021 -8.960 1.00 0.00 N ATOM 91 CA GLY A 7 -0.661 3.311 -8.771 1.00 0.00 C ATOM 92 C GLY A 7 -0.815 3.777 -7.345 1.00 0.00 C ATOM 93 O GLY A 7 -0.858 4.971 -7.062 1.00 0.00 O ATOM 0 H GLY A 7 -2.303 2.022 -8.836 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.397 3.245 -9.025 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.106 4.041 -9.447 1.00 0.00 H new ATOM 97 N ARG A 8 -0.884 2.814 -6.440 1.00 0.00 N ATOM 98 CA ARG A 8 -1.113 3.093 -5.038 1.00 0.00 C ATOM 99 C ARG A 8 0.220 3.122 -4.318 1.00 0.00 C ATOM 100 O ARG A 8 0.519 2.276 -3.480 1.00 0.00 O ATOM 101 CB ARG A 8 -2.045 2.052 -4.402 1.00 0.00 C ATOM 102 CG ARG A 8 -2.846 1.241 -5.400 1.00 0.00 C ATOM 103 CD ARG A 8 -4.287 1.071 -4.949 1.00 0.00 C ATOM 104 NE ARG A 8 -5.207 0.950 -6.076 1.00 0.00 N ATOM 105 CZ ARG A 8 -6.341 0.252 -6.030 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.676 -0.414 -4.931 1.00 0.00 N ATOM 107 NH2 ARG A 8 -7.138 0.218 -7.087 1.00 0.00 N ATOM 0 H ARG A 8 -0.783 1.823 -6.658 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.603 4.062 -4.948 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.449 1.372 -3.793 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.734 2.562 -3.729 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.823 1.733 -6.372 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.385 0.261 -5.528 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.367 0.184 -4.320 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.577 1.924 -4.335 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.969 1.426 -6.946 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.064 -0.393 -4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.546 -0.946 -4.902 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.883 0.726 -7.934 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.007 -0.316 -7.054 1.00 0.00 H new ATOM 121 N CYS A 9 1.047 4.048 -4.747 1.00 0.00 N ATOM 122 CA CYS A 9 2.298 4.347 -4.067 1.00 0.00 C ATOM 123 C CYS A 9 2.861 5.656 -4.601 1.00 0.00 C ATOM 124 O CYS A 9 4.050 5.768 -4.905 1.00 0.00 O ATOM 125 CB CYS A 9 3.309 3.210 -4.252 1.00 0.00 C ATOM 126 SG CYS A 9 4.073 2.638 -2.697 1.00 0.00 S ATOM 0 H CYS A 9 0.877 4.618 -5.576 1.00 0.00 H new ATOM 0 HA CYS A 9 2.105 4.446 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.810 2.368 -4.731 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.095 3.543 -4.930 1.00 0.00 H new ATOM 131 N THR A 10 1.984 6.645 -4.724 1.00 0.00 N ATOM 132 CA THR A 10 2.347 7.927 -5.316 1.00 0.00 C ATOM 133 C THR A 10 1.312 9.000 -4.987 1.00 0.00 C ATOM 134 O THR A 10 1.654 10.160 -4.764 1.00 0.00 O ATOM 135 CB THR A 10 2.470 7.822 -6.854 1.00 0.00 C ATOM 136 OG1 THR A 10 1.912 6.580 -7.316 1.00 0.00 O ATOM 137 CG2 THR A 10 3.919 7.926 -7.297 1.00 0.00 C ATOM 0 H THR A 10 1.012 6.583 -4.420 1.00 0.00 H new ATOM 0 HA THR A 10 3.312 8.205 -4.891 1.00 0.00 H new ATOM 0 HB THR A 10 1.915 8.653 -7.290 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.995 6.527 -8.291 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.974 7.849 -8.383 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.328 8.885 -6.980 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.496 7.119 -6.846 1.00 0.00 H new ATOM 145 N GLU A 11 0.043 8.600 -4.966 1.00 0.00 N ATOM 146 CA GLU A 11 -1.062 9.530 -4.744 1.00 0.00 C ATOM 147 C GLU A 11 -1.201 9.901 -3.276 1.00 0.00 C ATOM 148 O GLU A 11 -1.627 11.008 -2.936 1.00 0.00 O ATOM 149 CB GLU A 11 -2.375 8.903 -5.217 1.00 0.00 C ATOM 150 CG GLU A 11 -2.374 8.510 -6.680 1.00 0.00 C ATOM 151 CD GLU A 11 -2.906 9.612 -7.567 1.00 0.00 C ATOM 152 OE1 GLU A 11 -4.089 9.988 -7.416 1.00 0.00 O ATOM 153 OE2 GLU A 11 -2.143 10.119 -8.417 1.00 0.00 O ATOM 0 H GLU A 11 -0.247 7.631 -5.101 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.844 10.434 -5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.583 8.019 -4.613 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.187 9.608 -5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.359 8.258 -6.986 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.979 7.614 -6.814 1.00 0.00 H new ATOM 160 N GLY A 12 -0.845 8.975 -2.413 1.00 0.00 N ATOM 161 CA GLY A 12 -1.113 9.133 -1.008 1.00 0.00 C ATOM 162 C GLY A 12 -2.082 8.074 -0.548 1.00 0.00 C ATOM 163 O GLY A 12 -2.757 7.458 -1.377 1.00 0.00 O ATOM 0 H GLY A 12 -0.370 8.107 -2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.185 9.060 -0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.526 10.124 -0.817 1.00 0.00 H new ATOM 167 N PHE A 13 -2.153 7.845 0.753 1.00 0.00 N ATOM 168 CA PHE A 13 -2.984 6.777 1.278 1.00 0.00 C ATOM 169 C PHE A 13 -4.442 6.967 0.890 1.00 0.00 C ATOM 170 O PHE A 13 -5.088 7.932 1.304 1.00 0.00 O ATOM 171 CB PHE A 13 -2.859 6.677 2.797 1.00 0.00 C ATOM 172 CG PHE A 13 -3.404 5.389 3.341 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.745 5.275 3.666 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.580 4.290 3.516 1.00 0.00 C ATOM 175 CE1 PHE A 13 -5.254 4.091 4.156 1.00 0.00 C ATOM 176 CE2 PHE A 13 -3.082 3.104 4.006 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.422 3.004 4.328 1.00 0.00 C ATOM 0 H PHE A 13 -1.649 8.381 1.460 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.628 5.846 0.836 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.810 6.770 3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.387 7.513 3.256 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.400 6.123 3.534 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.532 4.363 3.266 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.302 4.015 4.405 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.429 2.254 4.138 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.818 2.076 4.714 1.00 0.00 H new ATOM 187 N ASN A 14 -4.947 6.052 0.077 1.00 0.00 N ATOM 188 CA ASN A 14 -6.353 6.048 -0.287 1.00 0.00 C ATOM 189 C ASN A 14 -7.174 5.472 0.849 1.00 0.00 C ATOM 190 O ASN A 14 -7.477 4.284 0.860 1.00 0.00 O ATOM 191 CB ASN A 14 -6.602 5.207 -1.540 1.00 0.00 C ATOM 192 CG ASN A 14 -6.910 6.035 -2.775 1.00 0.00 C ATOM 193 OD1 ASN A 14 -7.624 7.135 -2.600 1.00 0.00 O flip ATOM 194 ND2 ASN A 14 -6.532 5.669 -3.888 1.00 0.00 N flip ATOM 0 H ASN A 14 -4.401 5.301 -0.344 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.646 7.078 -0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.724 4.591 -1.735 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.433 4.527 -1.352 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.983 4.815 -3.985 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.768 6.220 -4.713 1.00 0.00 H new ATOM 201 N VAL A 15 -7.545 6.313 1.796 1.00 0.00 N ATOM 202 CA VAL A 15 -8.341 5.863 2.929 1.00 0.00 C ATOM 203 C VAL A 15 -9.765 5.562 2.468 1.00 0.00 C ATOM 204 O VAL A 15 -10.588 5.057 3.228 1.00 0.00 O ATOM 205 CB VAL A 15 -8.368 6.895 4.084 1.00 0.00 C ATOM 206 CG1 VAL A 15 -8.111 6.211 5.421 1.00 0.00 C ATOM 207 CG2 VAL A 15 -7.353 8.009 3.866 1.00 0.00 C ATOM 0 H VAL A 15 -7.311 7.306 1.806 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.872 4.959 3.318 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.362 7.342 4.097 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.134 6.953 6.219 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.881 5.461 5.600 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.133 5.729 5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.402 8.713 4.697 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.351 7.583 3.810 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.578 8.530 2.935 1.00 0.00 H new ATOM 217 N ASP A 16 -10.034 5.886 1.206 1.00 0.00 N ATOM 218 CA ASP A 16 -11.304 5.571 0.570 1.00 0.00 C ATOM 219 C ASP A 16 -11.354 4.108 0.158 1.00 0.00 C ATOM 220 O ASP A 16 -12.412 3.478 0.188 1.00 0.00 O ATOM 221 CB ASP A 16 -11.508 6.451 -0.672 1.00 0.00 C ATOM 222 CG ASP A 16 -12.361 5.776 -1.742 1.00 0.00 C ATOM 223 OD1 ASP A 16 -13.606 5.841 -1.644 1.00 0.00 O ATOM 224 OD2 ASP A 16 -11.792 5.176 -2.683 1.00 0.00 O ATOM 0 H ASP A 16 -9.376 6.374 0.598 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.098 5.765 1.291 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -11.980 7.387 -0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.536 6.705 -1.095 1.00 0.00 H new ATOM 229 N LYS A 17 -10.202 3.564 -0.203 1.00 0.00 N ATOM 230 CA LYS A 17 -10.142 2.264 -0.849 1.00 0.00 C ATOM 231 C LYS A 17 -10.450 1.126 0.121 1.00 0.00 C ATOM 232 O LYS A 17 -10.612 1.334 1.323 1.00 0.00 O ATOM 233 CB LYS A 17 -8.774 2.061 -1.505 1.00 0.00 C ATOM 234 CG LYS A 17 -8.763 2.357 -2.997 1.00 0.00 C ATOM 235 CD LYS A 17 -9.623 1.376 -3.776 1.00 0.00 C ATOM 236 CE LYS A 17 -10.986 1.971 -4.115 1.00 0.00 C ATOM 237 NZ LYS A 17 -10.893 3.394 -4.554 1.00 0.00 N ATOM 0 H LYS A 17 -9.294 4.005 -0.059 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.912 2.244 -1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.045 2.703 -1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.453 1.032 -1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.123 3.371 -3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.739 2.316 -3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.110 1.092 -4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.758 0.466 -3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.451 1.380 -4.904 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.635 1.905 -3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.662 3.602 -5.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.974 4.019 -3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.977 3.554 -5.020 1.00 0.00 H new ATOM 251 N LYS A 18 -10.562 -0.077 -0.431 1.00 0.00 N ATOM 252 CA LYS A 18 -10.874 -1.261 0.359 1.00 0.00 C ATOM 253 C LYS A 18 -9.580 -1.946 0.771 1.00 0.00 C ATOM 254 O LYS A 18 -9.368 -2.248 1.945 1.00 0.00 O ATOM 255 CB LYS A 18 -11.770 -2.223 -0.439 1.00 0.00 C ATOM 256 CG LYS A 18 -12.588 -1.547 -1.537 1.00 0.00 C ATOM 257 CD LYS A 18 -13.815 -0.844 -0.976 1.00 0.00 C ATOM 258 CE LYS A 18 -13.791 0.649 -1.268 1.00 0.00 C ATOM 259 NZ LYS A 18 -14.163 1.464 -0.080 1.00 0.00 N ATOM 0 H LYS A 18 -10.441 -0.258 -1.427 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.420 -0.963 1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.146 -2.995 -0.889 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.450 -2.724 0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.964 -0.824 -2.063 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.899 -2.292 -2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.715 -1.284 -1.406 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.865 -1.003 0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.794 0.935 -1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.478 0.868 -2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.664 2.376 -0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.190 1.631 -0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.896 0.956 0.787 1.00 0.00 H new ATOM 273 N CYS A 19 -8.724 -2.192 -0.207 1.00 0.00 N ATOM 274 CA CYS A 19 -7.370 -2.630 0.060 1.00 0.00 C ATOM 275 C CYS A 19 -6.440 -1.451 -0.150 1.00 0.00 C ATOM 276 O CYS A 19 -6.604 -0.697 -1.114 1.00 0.00 O ATOM 277 CB CYS A 19 -6.982 -3.788 -0.855 1.00 0.00 C ATOM 278 SG CYS A 19 -5.637 -4.821 -0.206 1.00 0.00 S ATOM 0 H CYS A 19 -8.948 -2.094 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.295 -2.988 1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.858 -4.414 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.684 -3.388 -1.824 1.00 0.00 H new ATOM 283 N GLN A 20 -5.466 -1.294 0.733 1.00 0.00 N ATOM 284 CA GLN A 20 -4.693 -0.064 0.772 1.00 0.00 C ATOM 285 C GLN A 20 -3.216 -0.293 0.506 1.00 0.00 C ATOM 286 O GLN A 20 -2.589 -1.179 1.085 1.00 0.00 O ATOM 287 CB GLN A 20 -4.860 0.620 2.130 1.00 0.00 C ATOM 288 CG GLN A 20 -6.138 0.247 2.868 1.00 0.00 C ATOM 289 CD GLN A 20 -7.362 0.965 2.335 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.366 1.464 1.214 1.00 0.00 O ATOM 291 NE2 GLN A 20 -8.415 1.019 3.138 1.00 0.00 N ATOM 0 H GLN A 20 -5.195 -1.994 1.424 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.078 0.574 -0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.005 0.368 2.758 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.841 1.700 1.984 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.293 -0.829 2.792 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.020 0.479 3.927 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.373 0.592 4.063 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.267 1.488 2.831 1.00 0.00 H new ATOM 300 N CYS A 21 -2.657 0.519 -0.371 1.00 0.00 N ATOM 301 CA CYS A 21 -1.223 0.561 -0.544 1.00 0.00 C ATOM 302 C CYS A 21 -0.770 2.002 -0.699 1.00 0.00 C ATOM 303 O CYS A 21 -1.257 2.721 -1.562 1.00 0.00 O ATOM 304 CB CYS A 21 -0.805 -0.247 -1.778 1.00 0.00 C ATOM 305 SG CYS A 21 -2.183 -1.070 -2.651 1.00 0.00 S ATOM 0 H CYS A 21 -3.177 1.157 -0.973 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.752 0.122 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.296 0.418 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.082 -1.004 -1.473 1.00 0.00 H new ATOM 310 N ASP A 22 0.077 2.447 0.210 1.00 0.00 N ATOM 311 CA ASP A 22 0.843 3.675 0.031 1.00 0.00 C ATOM 312 C ASP A 22 2.085 3.618 0.903 1.00 0.00 C ATOM 313 O ASP A 22 2.393 2.572 1.478 1.00 0.00 O ATOM 314 CB ASP A 22 0.016 4.924 0.340 1.00 0.00 C ATOM 315 CG ASP A 22 0.590 6.157 -0.333 1.00 0.00 C ATOM 316 OD1 ASP A 22 0.442 6.296 -1.565 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.209 6.980 0.374 1.00 0.00 O ATOM 0 H ASP A 22 0.256 1.971 1.094 1.00 0.00 H new ATOM 0 HA ASP A 22 1.132 3.748 -1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.011 4.772 0.007 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.018 5.080 1.418 1.00 0.00 H new ATOM 322 N GLU A 23 2.772 4.740 1.037 1.00 0.00 N ATOM 323 CA GLU A 23 3.842 4.872 2.014 1.00 0.00 C ATOM 324 C GLU A 23 3.254 4.719 3.419 1.00 0.00 C ATOM 325 O GLU A 23 3.907 4.236 4.346 1.00 0.00 O ATOM 326 CB GLU A 23 4.512 6.243 1.852 1.00 0.00 C ATOM 327 CG GLU A 23 5.441 6.627 2.992 1.00 0.00 C ATOM 328 CD GLU A 23 6.881 6.243 2.718 1.00 0.00 C ATOM 329 OE1 GLU A 23 7.426 6.665 1.675 1.00 0.00 O ATOM 330 OE2 GLU A 23 7.470 5.512 3.541 1.00 0.00 O ATOM 0 H GLU A 23 2.607 5.577 0.479 1.00 0.00 H new ATOM 0 HA GLU A 23 4.594 4.098 1.859 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.078 6.249 0.921 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.737 7.004 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.380 7.702 3.160 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.107 6.142 3.909 1.00 0.00 H new ATOM 337 N LEU A 24 1.989 5.107 3.547 1.00 0.00 N ATOM 338 CA LEU A 24 1.283 5.069 4.819 1.00 0.00 C ATOM 339 C LEU A 24 0.594 3.723 5.042 1.00 0.00 C ATOM 340 O LEU A 24 -0.257 3.598 5.919 1.00 0.00 O ATOM 341 CB LEU A 24 0.248 6.192 4.864 1.00 0.00 C ATOM 342 CG LEU A 24 0.701 7.456 5.585 1.00 0.00 C ATOM 343 CD1 LEU A 24 1.207 8.489 4.590 1.00 0.00 C ATOM 344 CD2 LEU A 24 -0.434 8.024 6.418 1.00 0.00 C ATOM 0 H LEU A 24 1.426 5.456 2.771 1.00 0.00 H new ATOM 0 HA LEU A 24 2.015 5.205 5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.027 6.453 3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.652 5.817 5.351 1.00 0.00 H new ATOM 0 HG LEU A 24 1.523 7.198 6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.526 9.384 5.125 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.051 8.078 4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.408 8.747 3.895 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.095 8.926 6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.275 8.267 5.769 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.747 7.287 7.157 1.00 0.00 H new ATOM 356 N CYS A 25 0.958 2.716 4.256 1.00 0.00 N ATOM 357 CA CYS A 25 0.334 1.400 4.374 1.00 0.00 C ATOM 358 C CYS A 25 0.594 0.796 5.754 1.00 0.00 C ATOM 359 O CYS A 25 -0.288 0.168 6.340 1.00 0.00 O ATOM 360 CB CYS A 25 0.828 0.459 3.269 1.00 0.00 C ATOM 361 SG CYS A 25 1.830 -0.949 3.852 1.00 0.00 S ATOM 0 H CYS A 25 1.676 2.783 3.535 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.742 1.527 4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.036 0.072 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.418 1.036 2.557 1.00 0.00 H new ATOM 366 N SER A 26 1.797 1.013 6.276 1.00 0.00 N ATOM 367 CA SER A 26 2.179 0.494 7.583 1.00 0.00 C ATOM 368 C SER A 26 1.444 1.232 8.702 1.00 0.00 C ATOM 369 O SER A 26 1.213 0.681 9.778 1.00 0.00 O ATOM 370 CB SER A 26 3.688 0.646 7.749 1.00 0.00 C ATOM 371 OG SER A 26 4.252 1.256 6.597 1.00 0.00 O ATOM 0 H SER A 26 2.528 1.549 5.809 1.00 0.00 H new ATOM 0 HA SER A 26 1.903 -0.559 7.646 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.905 1.249 8.631 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.143 -0.331 7.911 1.00 0.00 H new ATOM 0 HG SER A 26 5.220 1.349 6.717 1.00 0.00 H new ATOM 377 N TYR A 27 1.069 2.476 8.422 1.00 0.00 N ATOM 378 CA TYR A 27 0.384 3.320 9.393 1.00 0.00 C ATOM 379 C TYR A 27 -1.014 2.783 9.693 1.00 0.00 C ATOM 380 O TYR A 27 -1.487 2.850 10.828 1.00 0.00 O ATOM 381 CB TYR A 27 0.312 4.755 8.855 1.00 0.00 C ATOM 382 CG TYR A 27 -0.556 5.695 9.663 1.00 0.00 C ATOM 383 CD1 TYR A 27 -0.181 6.098 10.940 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.749 6.185 9.145 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.970 6.967 11.671 1.00 0.00 C ATOM 386 CE2 TYR A 27 -2.540 7.050 9.869 1.00 0.00 C ATOM 387 CZ TYR A 27 -2.149 7.434 11.133 1.00 0.00 C ATOM 388 OH TYR A 27 -2.939 8.296 11.857 1.00 0.00 O ATOM 0 H TYR A 27 1.231 2.925 7.521 1.00 0.00 H new ATOM 0 HA TYR A 27 0.945 3.315 10.328 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.322 5.163 8.812 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.064 4.726 7.832 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.739 5.727 11.367 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.062 5.882 8.157 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.663 7.278 12.659 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.461 7.425 9.448 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.733 8.530 11.333 1.00 0.00 H new ATOM 398 N TYR A 28 -1.671 2.242 8.672 1.00 0.00 N ATOM 399 CA TYR A 28 -3.013 1.694 8.836 1.00 0.00 C ATOM 400 C TYR A 28 -2.970 0.175 8.950 1.00 0.00 C ATOM 401 O TYR A 28 -3.941 -0.451 9.373 1.00 0.00 O ATOM 402 CB TYR A 28 -3.903 2.093 7.660 1.00 0.00 C ATOM 403 CG TYR A 28 -4.494 3.478 7.782 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.680 3.692 8.471 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.871 4.569 7.194 1.00 0.00 C ATOM 406 CE1 TYR A 28 -6.221 4.958 8.575 1.00 0.00 C ATOM 407 CE2 TYR A 28 -4.406 5.838 7.295 1.00 0.00 C ATOM 408 CZ TYR A 28 -5.582 6.028 7.984 1.00 0.00 C ATOM 409 OH TYR A 28 -6.120 7.294 8.093 1.00 0.00 O ATOM 0 H TYR A 28 -1.298 2.171 7.725 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.430 2.104 9.756 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.320 2.037 6.741 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.713 1.370 7.568 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.186 2.857 8.932 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.951 4.423 6.647 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.142 5.110 9.118 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.904 6.677 6.836 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.547 7.935 7.622 1.00 0.00 H new ATOM 419 N GLN A 29 -1.833 -0.401 8.565 1.00 0.00 N ATOM 420 CA GLN A 29 -1.636 -1.852 8.569 1.00 0.00 C ATOM 421 C GLN A 29 -2.743 -2.559 7.788 1.00 0.00 C ATOM 422 O GLN A 29 -3.476 -3.388 8.329 1.00 0.00 O ATOM 423 CB GLN A 29 -1.573 -2.391 10.002 1.00 0.00 C ATOM 424 CG GLN A 29 -0.172 -2.792 10.445 1.00 0.00 C ATOM 425 CD GLN A 29 0.526 -3.709 9.455 1.00 0.00 C ATOM 426 OE1 GLN A 29 -0.116 -4.457 8.717 1.00 0.00 O ATOM 427 NE2 GLN A 29 1.850 -3.666 9.433 1.00 0.00 N ATOM 0 H GLN A 29 -1.021 0.124 8.241 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.684 -2.057 8.079 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.956 -1.632 10.683 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.232 -3.255 10.085 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.429 -1.894 10.585 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.232 -3.290 11.413 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.350 -3.034 10.058 1.00 0.00 H new ATOM 0 HE22 GLN A 29 2.369 -4.265 8.791 1.00 0.00 H new ATOM 436 N SER A 30 -2.874 -2.206 6.519 1.00 0.00 N ATOM 437 CA SER A 30 -3.887 -2.797 5.653 1.00 0.00 C ATOM 438 C SER A 30 -3.391 -2.850 4.210 1.00 0.00 C ATOM 439 O SER A 30 -4.101 -2.453 3.285 1.00 0.00 O ATOM 440 CB SER A 30 -5.189 -1.992 5.731 1.00 0.00 C ATOM 441 OG SER A 30 -5.534 -1.693 7.075 1.00 0.00 O ATOM 0 H SER A 30 -2.288 -1.508 6.061 1.00 0.00 H new ATOM 0 HA SER A 30 -4.080 -3.814 5.994 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.080 -1.066 5.167 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.996 -2.556 5.264 1.00 0.00 H new ATOM 0 HG SER A 30 -6.368 -1.178 7.092 1.00 0.00 H new ATOM 447 N CYS A 31 -2.174 -3.346 4.022 1.00 0.00 N ATOM 448 CA CYS A 31 -1.566 -3.388 2.697 1.00 0.00 C ATOM 449 C CYS A 31 -1.754 -4.751 2.042 1.00 0.00 C ATOM 450 O CYS A 31 -1.622 -5.792 2.694 1.00 0.00 O ATOM 451 CB CYS A 31 -0.075 -3.059 2.779 1.00 0.00 C ATOM 452 SG CYS A 31 0.453 -2.344 4.371 1.00 0.00 S ATOM 0 H CYS A 31 -1.590 -3.724 4.768 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.067 -2.639 2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.496 -3.969 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.175 -2.361 1.980 1.00 0.00 H new ATOM 457 N CYS A 32 -2.070 -4.736 0.755 1.00 0.00 N ATOM 458 CA CYS A 32 -2.224 -5.966 -0.015 1.00 0.00 C ATOM 459 C CYS A 32 -0.865 -6.582 -0.331 1.00 0.00 C ATOM 460 O CYS A 32 0.163 -5.907 -0.267 1.00 0.00 O ATOM 461 CB CYS A 32 -2.974 -5.685 -1.318 1.00 0.00 C ATOM 462 SG CYS A 32 -4.023 -4.201 -1.260 1.00 0.00 S ATOM 0 H CYS A 32 -2.226 -3.883 0.218 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.797 -6.671 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.250 -5.575 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.595 -6.547 -1.562 1.00 0.00 H new ATOM 467 N THR A 33 -0.868 -7.859 -0.695 1.00 0.00 N ATOM 468 CA THR A 33 0.356 -8.554 -1.078 1.00 0.00 C ATOM 469 C THR A 33 0.991 -7.908 -2.312 1.00 0.00 C ATOM 470 O THR A 33 2.205 -7.959 -2.506 1.00 0.00 O ATOM 471 CB THR A 33 0.067 -10.034 -1.380 1.00 0.00 C ATOM 472 OG1 THR A 33 -1.348 -10.229 -1.539 1.00 0.00 O ATOM 473 CG2 THR A 33 0.591 -10.929 -0.263 1.00 0.00 C ATOM 0 H THR A 33 -1.708 -8.436 -0.733 1.00 0.00 H new ATOM 0 HA THR A 33 1.049 -8.482 -0.240 1.00 0.00 H new ATOM 0 HB THR A 33 0.578 -10.304 -2.304 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.758 -10.381 -0.662 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.375 -11.971 -0.500 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.668 -10.795 -0.165 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.105 -10.662 0.675 1.00 0.00 H new ATOM 481 N ASP A 34 0.152 -7.282 -3.130 1.00 0.00 N ATOM 482 CA ASP A 34 0.593 -6.634 -4.362 1.00 0.00 C ATOM 483 C ASP A 34 1.353 -5.349 -4.071 1.00 0.00 C ATOM 484 O ASP A 34 1.966 -4.768 -4.963 1.00 0.00 O ATOM 485 CB ASP A 34 -0.605 -6.305 -5.252 1.00 0.00 C ATOM 486 CG ASP A 34 -1.100 -7.502 -6.030 1.00 0.00 C ATOM 487 OD1 ASP A 34 -1.662 -8.428 -5.410 1.00 0.00 O ATOM 488 OD2 ASP A 34 -0.934 -7.523 -7.266 1.00 0.00 O ATOM 0 H ASP A 34 -0.851 -7.209 -2.959 1.00 0.00 H new ATOM 0 HA ASP A 34 1.256 -7.331 -4.874 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.416 -5.918 -4.635 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.328 -5.513 -5.948 1.00 0.00 H new ATOM 493 N TYR A 35 1.320 -4.906 -2.822 1.00 0.00 N ATOM 494 CA TYR A 35 1.956 -3.654 -2.452 1.00 0.00 C ATOM 495 C TYR A 35 3.466 -3.778 -2.582 1.00 0.00 C ATOM 496 O TYR A 35 4.133 -2.917 -3.159 1.00 0.00 O ATOM 497 CB TYR A 35 1.580 -3.270 -1.022 1.00 0.00 C ATOM 498 CG TYR A 35 2.403 -2.134 -0.467 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.382 -0.885 -1.065 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.211 -2.317 0.647 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.138 0.154 -0.571 1.00 0.00 C ATOM 502 CE2 TYR A 35 3.973 -1.282 1.148 1.00 0.00 C ATOM 503 CZ TYR A 35 3.934 -0.048 0.537 1.00 0.00 C ATOM 504 OH TYR A 35 4.693 0.983 1.033 1.00 0.00 O ATOM 0 H TYR A 35 0.861 -5.394 -2.053 1.00 0.00 H new ATOM 0 HA TYR A 35 1.607 -2.871 -3.126 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.526 -2.992 -0.994 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.697 -4.141 -0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.762 -0.723 -1.934 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.243 -3.283 1.128 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.108 1.122 -1.049 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.597 -1.438 2.015 1.00 0.00 H new ATOM 0 HH TYR A 35 4.110 1.734 1.271 1.00 0.00 H new ATOM 514 N THR A 36 3.991 -4.865 -2.056 1.00 0.00 N ATOM 515 CA THR A 36 5.412 -5.125 -2.108 1.00 0.00 C ATOM 516 C THR A 36 5.832 -5.530 -3.513 1.00 0.00 C ATOM 517 O THR A 36 6.954 -5.272 -3.938 1.00 0.00 O ATOM 518 CB THR A 36 5.770 -6.228 -1.107 1.00 0.00 C ATOM 519 OG1 THR A 36 4.608 -7.030 -0.850 1.00 0.00 O ATOM 520 CG2 THR A 36 6.257 -5.618 0.192 1.00 0.00 C ATOM 0 H THR A 36 3.448 -5.588 -1.584 1.00 0.00 H new ATOM 0 HA THR A 36 5.947 -4.213 -1.843 1.00 0.00 H new ATOM 0 HB THR A 36 6.563 -6.847 -1.527 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.834 -7.738 -0.211 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.508 -6.412 0.895 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.141 -5.010 -0.000 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.472 -4.992 0.617 1.00 0.00 H new ATOM 528 N ALA A 37 4.906 -6.149 -4.232 1.00 0.00 N ATOM 529 CA ALA A 37 5.151 -6.576 -5.599 1.00 0.00 C ATOM 530 C ALA A 37 5.259 -5.383 -6.545 1.00 0.00 C ATOM 531 O ALA A 37 6.221 -5.265 -7.304 1.00 0.00 O ATOM 532 CB ALA A 37 4.044 -7.516 -6.055 1.00 0.00 C ATOM 0 H ALA A 37 3.972 -6.367 -3.886 1.00 0.00 H new ATOM 0 HA ALA A 37 6.104 -7.105 -5.624 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.234 -7.832 -7.081 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.018 -8.390 -5.405 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.085 -7.000 -6.007 1.00 0.00 H new ATOM 538 N GLU A 38 4.280 -4.487 -6.479 1.00 0.00 N ATOM 539 CA GLU A 38 4.192 -3.384 -7.426 1.00 0.00 C ATOM 540 C GLU A 38 4.969 -2.152 -6.969 1.00 0.00 C ATOM 541 O GLU A 38 5.654 -1.525 -7.775 1.00 0.00 O ATOM 542 CB GLU A 38 2.731 -3.025 -7.685 1.00 0.00 C ATOM 543 CG GLU A 38 1.976 -4.095 -8.462 1.00 0.00 C ATOM 544 CD GLU A 38 2.588 -4.382 -9.822 1.00 0.00 C ATOM 545 OE1 GLU A 38 3.719 -4.912 -9.879 1.00 0.00 O ATOM 546 OE2 GLU A 38 1.940 -4.079 -10.844 1.00 0.00 O ATOM 0 H GLU A 38 3.537 -4.504 -5.780 1.00 0.00 H new ATOM 0 HA GLU A 38 4.653 -3.723 -8.354 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.231 -2.858 -6.731 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.687 -2.086 -8.237 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.956 -5.015 -7.877 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.941 -3.778 -8.594 1.00 0.00 H new ATOM 553 N CYS A 39 4.866 -1.793 -5.693 1.00 0.00 N ATOM 554 CA CYS A 39 5.561 -0.608 -5.189 1.00 0.00 C ATOM 555 C CYS A 39 7.000 -0.948 -4.817 1.00 0.00 C ATOM 556 O CYS A 39 7.925 -0.194 -5.123 1.00 0.00 O ATOM 557 CB CYS A 39 4.835 -0.009 -3.979 1.00 0.00 C ATOM 558 SG CYS A 39 5.630 1.485 -3.299 1.00 0.00 S ATOM 0 H CYS A 39 4.317 -2.296 -4.996 1.00 0.00 H new ATOM 0 HA CYS A 39 5.566 0.135 -5.986 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.812 0.235 -4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.774 -0.764 -3.195 1.00 0.00 H new ATOM 563 N LYS A 40 7.166 -2.095 -4.158 1.00 0.00 N ATOM 564 CA LYS A 40 8.480 -2.594 -3.747 1.00 0.00 C ATOM 565 C LYS A 40 9.222 -1.601 -2.846 1.00 0.00 C ATOM 566 O LYS A 40 10.272 -1.075 -3.219 1.00 0.00 O ATOM 567 CB LYS A 40 9.332 -2.935 -4.973 1.00 0.00 C ATOM 568 CG LYS A 40 10.124 -4.222 -4.820 1.00 0.00 C ATOM 569 CD LYS A 40 10.200 -4.987 -6.128 1.00 0.00 C ATOM 570 CE LYS A 40 9.198 -6.131 -6.166 1.00 0.00 C ATOM 571 NZ LYS A 40 8.769 -6.444 -7.552 1.00 0.00 N ATOM 0 H LYS A 40 6.393 -2.705 -3.893 1.00 0.00 H new ATOM 0 HA LYS A 40 8.311 -3.499 -3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.683 -3.018 -5.845 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.022 -2.114 -5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.131 -3.991 -4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.660 -4.848 -4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.010 -4.308 -6.959 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.208 -5.380 -6.262 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.642 -7.018 -5.714 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.326 -5.870 -5.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.801 -6.096 -7.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.412 -5.982 -8.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.794 -7.473 -7.699 1.00 0.00 H new ATOM 585 N PRO A 41 8.693 -1.341 -1.637 1.00 0.00 N ATOM 586 CA PRO A 41 9.363 -0.483 -0.655 1.00 0.00 C ATOM 587 C PRO A 41 10.493 -1.231 0.044 1.00 0.00 C ATOM 588 O PRO A 41 11.391 -0.635 0.638 1.00 0.00 O ATOM 589 CB PRO A 41 8.247 -0.166 0.333 1.00 0.00 C ATOM 590 CG PRO A 41 7.398 -1.386 0.307 1.00 0.00 C ATOM 591 CD PRO A 41 7.402 -1.847 -1.126 1.00 0.00 C ATOM 0 HA PRO A 41 9.820 0.401 -1.100 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.639 0.028 1.331 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.686 0.719 0.033 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.796 -2.156 0.968 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.386 -1.167 0.646 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.337 -2.932 -1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.559 -1.438 -1.684 1.00 0.00 H new ATOM 599 N GLN A 42 10.429 -2.551 -0.042 1.00 0.00 N ATOM 600 CA GLN A 42 11.422 -3.416 0.558 1.00 0.00 C ATOM 601 C GLN A 42 11.815 -4.504 -0.430 1.00 0.00 C ATOM 602 O GLN A 42 11.014 -5.381 -0.762 1.00 0.00 O ATOM 603 CB GLN A 42 10.888 -4.040 1.856 1.00 0.00 C ATOM 604 CG GLN A 42 11.626 -5.305 2.290 1.00 0.00 C ATOM 605 CD GLN A 42 12.822 -5.017 3.176 1.00 0.00 C ATOM 606 OE1 GLN A 42 12.674 -4.570 4.313 1.00 0.00 O ATOM 607 NE2 GLN A 42 14.014 -5.286 2.666 1.00 0.00 N ATOM 0 H GLN A 42 9.685 -3.049 -0.531 1.00 0.00 H new ATOM 0 HA GLN A 42 12.302 -2.822 0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 42 10.954 -3.302 2.655 1.00 0.00 H new ATOM 0 HB3 GLN A 42 9.832 -4.275 1.726 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.935 -5.958 2.823 1.00 0.00 H new ATOM 0 HG3 GLN A 42 11.958 -5.847 1.405 1.00 0.00 H new ATOM 0 HE21 GLN A 42 14.092 -5.656 1.719 1.00 0.00 H new ATOM 0 HE22 GLN A 42 14.854 -5.124 3.221 1.00 0.00 H new ATOM 616 N VAL A 43 13.037 -4.420 -0.918 1.00 0.00 N ATOM 617 CA VAL A 43 13.579 -5.432 -1.806 1.00 0.00 C ATOM 618 C VAL A 43 14.183 -6.563 -0.982 1.00 0.00 C ATOM 619 O VAL A 43 14.649 -6.336 0.137 1.00 0.00 O ATOM 620 CB VAL A 43 14.656 -4.843 -2.748 1.00 0.00 C ATOM 621 CG1 VAL A 43 14.814 -5.701 -3.992 1.00 0.00 C ATOM 622 CG2 VAL A 43 14.312 -3.410 -3.137 1.00 0.00 C ATOM 0 H VAL A 43 13.679 -3.654 -0.713 1.00 0.00 H new ATOM 0 HA VAL A 43 12.764 -5.813 -2.422 1.00 0.00 H new ATOM 0 HB VAL A 43 15.603 -4.837 -2.209 1.00 0.00 H new ATOM 0 HG11 VAL A 43 15.576 -5.267 -4.639 1.00 0.00 H new ATOM 0 HG12 VAL A 43 15.114 -6.709 -3.703 1.00 0.00 H new ATOM 0 HG13 VAL A 43 13.865 -5.744 -4.527 1.00 0.00 H new ATOM 0 HG21 VAL A 43 15.084 -3.018 -3.799 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.350 -3.393 -3.650 1.00 0.00 H new ATOM 0 HG23 VAL A 43 14.256 -2.793 -2.240 1.00 0.00 H new ATOM 632 N THR A 44 14.144 -7.774 -1.518 1.00 0.00 N ATOM 633 CA THR A 44 14.722 -8.927 -0.851 1.00 0.00 C ATOM 634 C THR A 44 16.234 -8.763 -0.715 1.00 0.00 C ATOM 635 O THR A 44 16.918 -8.431 -1.685 1.00 0.00 O ATOM 636 CB THR A 44 14.405 -10.217 -1.628 1.00 0.00 C ATOM 637 OG1 THR A 44 13.461 -9.934 -2.675 1.00 0.00 O ATOM 638 CG2 THR A 44 13.836 -11.279 -0.702 1.00 0.00 C ATOM 0 H THR A 44 13.714 -7.982 -2.419 1.00 0.00 H new ATOM 0 HA THR A 44 14.283 -8.999 0.144 1.00 0.00 H new ATOM 0 HB THR A 44 15.331 -10.594 -2.061 1.00 0.00 H new ATOM 0 HG1 THR A 44 13.263 -10.757 -3.168 1.00 0.00 H new ATOM 0 HG21 THR A 44 13.620 -12.182 -1.273 1.00 0.00 H new ATOM 0 HG22 THR A 44 14.562 -11.508 0.078 1.00 0.00 H new ATOM 0 HG23 THR A 44 12.918 -10.910 -0.246 1.00 0.00 H new ATOM 646 N ARG A 45 16.751 -8.983 0.484 1.00 0.00 N ATOM 647 CA ARG A 45 18.173 -8.814 0.733 1.00 0.00 C ATOM 648 C ARG A 45 18.941 -10.050 0.274 1.00 0.00 C ATOM 649 O ARG A 45 18.356 -11.119 0.080 1.00 0.00 O ATOM 650 CB ARG A 45 18.428 -8.522 2.217 1.00 0.00 C ATOM 651 CG ARG A 45 18.631 -9.757 3.082 1.00 0.00 C ATOM 652 CD ARG A 45 19.637 -9.493 4.189 1.00 0.00 C ATOM 653 NE ARG A 45 21.015 -9.577 3.714 1.00 0.00 N ATOM 654 CZ ARG A 45 21.907 -10.458 4.168 1.00 0.00 C ATOM 655 NH1 ARG A 45 21.564 -11.340 5.101 1.00 0.00 N ATOM 656 NH2 ARG A 45 23.136 -10.458 3.686 1.00 0.00 N ATOM 0 H ARG A 45 16.209 -9.278 1.296 1.00 0.00 H new ATOM 0 HA ARG A 45 18.531 -7.960 0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 45 19.310 -7.887 2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 45 17.586 -7.953 2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 45 17.679 -10.060 3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 45 18.976 -10.585 2.463 1.00 0.00 H new ATOM 0 HD2 ARG A 45 19.460 -8.504 4.610 1.00 0.00 H new ATOM 0 HD3 ARG A 45 19.487 -10.213 4.993 1.00 0.00 H new ATOM 0 HE ARG A 45 21.313 -8.922 2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 45 20.614 -11.345 5.473 1.00 0.00 H new ATOM 0 HH12 ARG A 45 22.250 -12.012 5.445 1.00 0.00 H new ATOM 0 HH21 ARG A 45 23.402 -9.785 2.967 1.00 0.00 H new ATOM 0 HH22 ARG A 45 23.820 -11.131 4.032 1.00 0.00 H new ATOM 670 N GLY A 46 20.245 -9.900 0.097 1.00 0.00 N ATOM 671 CA GLY A 46 21.054 -10.994 -0.395 1.00 0.00 C ATOM 672 C GLY A 46 22.351 -11.139 0.366 1.00 0.00 C ATOM 673 O GLY A 46 22.937 -10.146 0.804 1.00 0.00 O ATOM 0 H GLY A 46 20.758 -9.039 0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.488 -11.922 -0.322 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.271 -10.835 -1.451 1.00 0.00 H new ATOM 677 N ASP A 47 22.802 -12.372 0.522 1.00 0.00 N ATOM 678 CA ASP A 47 24.022 -12.647 1.266 1.00 0.00 C ATOM 679 C ASP A 47 25.083 -13.216 0.345 1.00 0.00 C ATOM 680 O ASP A 47 24.793 -14.212 -0.348 1.00 0.00 O ATOM 681 CB ASP A 47 23.751 -13.629 2.405 1.00 0.00 C ATOM 682 CG ASP A 47 24.767 -13.509 3.517 1.00 0.00 C ATOM 683 OD1 ASP A 47 24.635 -12.585 4.348 1.00 0.00 O ATOM 684 OD2 ASP A 47 25.698 -14.346 3.574 1.00 0.00 O ATOM 0 H ASP A 47 22.342 -13.200 0.144 1.00 0.00 H new ATOM 0 HA ASP A 47 24.380 -11.708 1.689 1.00 0.00 H new ATOM 0 HB2 ASP A 47 22.753 -13.451 2.806 1.00 0.00 H new ATOM 0 HB3 ASP A 47 23.761 -14.647 2.015 1.00 0.00 H new TER 689 ASP A 47