USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 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 Set 1.1: A 11 THR OG1 : rot 180:sc= 0.0138 USER MOD Set 1.2: A 33 SER OG : rot -105:sc= -0.0965 USER MOD Single : A 1 TYR N :NH3+ -172:sc= 0.0507! (180deg=-0.195!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0239 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 MET CE :methyl 139:sc= -13.7! (180deg=-23.6!) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 0.679 (180deg=0.646) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.017 12.980 -4.314 1.00 0.00 N ATOM 2 CA TYR A 1 3.994 12.459 -2.917 1.00 0.00 C ATOM 3 C TYR A 1 2.620 11.861 -2.600 1.00 0.00 C ATOM 4 O TYR A 1 2.469 11.084 -1.678 1.00 0.00 O ATOM 5 CB TYR A 1 4.262 13.680 -2.036 1.00 0.00 C ATOM 6 CG TYR A 1 3.137 14.674 -2.198 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.006 15.393 -3.394 1.00 0.00 C ATOM 8 CD2 TYR A 1 2.225 14.879 -1.155 1.00 0.00 C ATOM 9 CE1 TYR A 1 1.965 16.316 -3.545 1.00 0.00 C ATOM 10 CE2 TYR A 1 1.183 15.803 -1.308 1.00 0.00 C ATOM 11 CZ TYR A 1 1.053 16.520 -2.502 1.00 0.00 C ATOM 12 OH TYR A 1 0.026 17.430 -2.653 1.00 0.00 O ATOM 0 H1 TYR A 1 4.987 13.259 -4.565 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.690 12.239 -4.966 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.390 13.806 -4.387 1.00 0.00 H new ATOM 0 HA TYR A 1 4.729 11.671 -2.757 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.347 13.377 -0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.211 14.140 -2.312 1.00 0.00 H new ATOM 0 HD1 TYR A 1 3.708 15.235 -4.199 1.00 0.00 H new ATOM 0 HD2 TYR A 1 2.325 14.325 -0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 1 1.865 16.871 -4.466 1.00 0.00 H new ATOM 0 HE2 TYR A 1 0.480 15.962 -0.504 1.00 0.00 H new ATOM 0 HH TYR A 1 -0.516 17.449 -1.837 1.00 0.00 H new ATOM 22 N GLY A 2 1.618 12.220 -3.355 1.00 0.00 N ATOM 23 CA GLY A 2 0.254 11.677 -3.097 1.00 0.00 C ATOM 24 C GLY A 2 0.236 10.173 -3.380 1.00 0.00 C ATOM 25 O GLY A 2 0.238 9.744 -4.516 1.00 0.00 O ATOM 0 H GLY A 2 1.685 12.867 -4.141 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.033 11.866 -2.063 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.475 12.184 -3.728 1.00 0.00 H new ATOM 29 N CYS A 3 0.215 9.370 -2.352 1.00 0.00 N ATOM 30 CA CYS A 3 0.193 7.894 -2.560 1.00 0.00 C ATOM 31 C CYS A 3 -1.089 7.304 -1.967 1.00 0.00 C ATOM 32 O CYS A 3 -1.660 7.842 -1.039 1.00 0.00 O ATOM 33 CB CYS A 3 1.420 7.373 -1.815 1.00 0.00 C ATOM 34 SG CYS A 3 1.505 5.573 -1.975 1.00 0.00 S ATOM 0 H CYS A 3 0.212 9.671 -1.378 1.00 0.00 H new ATOM 0 HA CYS A 3 0.213 7.620 -3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.324 7.828 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.366 7.653 -0.763 1.00 0.00 H new ATOM 39 N LEU A 4 -1.552 6.204 -2.497 1.00 0.00 N ATOM 40 CA LEU A 4 -2.801 5.592 -1.959 1.00 0.00 C ATOM 41 C LEU A 4 -3.076 4.250 -2.636 1.00 0.00 C ATOM 42 O LEU A 4 -2.404 3.860 -3.571 1.00 0.00 O ATOM 43 CB LEU A 4 -3.903 6.594 -2.300 1.00 0.00 C ATOM 44 CG LEU A 4 -3.955 6.791 -3.816 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.256 6.203 -4.369 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.895 8.286 -4.141 1.00 0.00 C ATOM 0 H LEU A 4 -1.122 5.705 -3.275 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.735 5.396 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.865 6.233 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.711 7.546 -1.804 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.105 6.284 -4.273 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.289 6.345 -5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.299 5.138 -4.142 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.107 6.707 -3.910 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.932 8.425 -5.221 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.743 8.793 -3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.967 8.706 -3.753 1.00 0.00 H new ATOM 58 N ASP A 5 -4.062 3.541 -2.165 1.00 0.00 N ATOM 59 CA ASP A 5 -4.390 2.223 -2.768 1.00 0.00 C ATOM 60 C ASP A 5 -5.407 2.397 -3.900 1.00 0.00 C ATOM 61 O ASP A 5 -6.404 3.076 -3.752 1.00 0.00 O ATOM 62 CB ASP A 5 -4.990 1.413 -1.619 1.00 0.00 C ATOM 63 CG ASP A 5 -6.411 1.902 -1.330 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.319 1.467 -2.018 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.567 2.705 -0.424 1.00 0.00 O ATOM 0 H ASP A 5 -4.657 3.820 -1.385 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.519 1.733 -3.204 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.005 0.354 -1.877 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.371 1.515 -0.727 1.00 0.00 H new ATOM 70 N ARG A 6 -5.164 1.788 -5.029 1.00 0.00 N ATOM 71 CA ARG A 6 -6.119 1.921 -6.166 1.00 0.00 C ATOM 72 C ARG A 6 -7.120 0.763 -6.154 1.00 0.00 C ATOM 73 O ARG A 6 -8.111 0.778 -6.859 1.00 0.00 O ATOM 74 CB ARG A 6 -5.249 1.868 -7.423 1.00 0.00 C ATOM 75 CG ARG A 6 -4.965 3.292 -7.906 1.00 0.00 C ATOM 76 CD ARG A 6 -3.863 3.262 -8.968 1.00 0.00 C ATOM 77 NE ARG A 6 -4.582 3.128 -10.265 1.00 0.00 N ATOM 78 CZ ARG A 6 -3.957 3.357 -11.389 1.00 0.00 C ATOM 79 NH1 ARG A 6 -2.700 3.708 -11.381 1.00 0.00 N ATOM 80 NH2 ARG A 6 -4.592 3.235 -12.523 1.00 0.00 N ATOM 0 H ARG A 6 -4.347 1.205 -5.213 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.700 2.842 -6.112 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.313 1.351 -7.209 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.755 1.301 -8.205 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.871 3.734 -8.320 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.659 3.917 -7.067 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.264 4.172 -8.941 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.182 2.427 -8.806 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.565 2.857 -10.276 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.203 3.804 -10.495 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.215 3.886 -12.260 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.575 2.961 -12.530 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.106 3.413 -13.402 1.00 0.00 H new ATOM 94 N ILE A 7 -6.872 -0.239 -5.355 1.00 0.00 N ATOM 95 CA ILE A 7 -7.816 -1.397 -5.296 1.00 0.00 C ATOM 96 C ILE A 7 -8.276 -1.615 -3.856 1.00 0.00 C ATOM 97 O ILE A 7 -8.260 -0.709 -3.044 1.00 0.00 O ATOM 98 CB ILE A 7 -7.034 -2.629 -5.777 1.00 0.00 C ATOM 99 CG1 ILE A 7 -5.873 -2.225 -6.693 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.977 -3.554 -6.548 1.00 0.00 C ATOM 101 CD1 ILE A 7 -4.984 -3.442 -6.932 1.00 0.00 C ATOM 0 H ILE A 7 -6.060 -0.308 -4.742 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.696 -1.219 -5.915 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.626 -3.139 -4.904 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.255 -1.846 -7.641 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.296 -1.420 -6.237 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.427 -4.430 -6.892 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.791 -3.870 -5.895 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -8.386 -3.022 -7.407 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.155 -3.165 -7.583 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.594 -3.800 -5.979 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.568 -4.232 -7.405 1.00 0.00 H new ATOM 113 N PHE A 8 -8.678 -2.812 -3.529 1.00 0.00 N ATOM 114 CA PHE A 8 -9.130 -3.087 -2.137 1.00 0.00 C ATOM 115 C PHE A 8 -8.547 -4.417 -1.636 1.00 0.00 C ATOM 116 O PHE A 8 -8.792 -4.829 -0.520 1.00 0.00 O ATOM 117 CB PHE A 8 -10.665 -3.129 -2.216 1.00 0.00 C ATOM 118 CG PHE A 8 -11.154 -4.547 -2.434 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.108 -5.119 -3.711 1.00 0.00 C ATOM 120 CD2 PHE A 8 -11.652 -5.286 -1.353 1.00 0.00 C ATOM 121 CE1 PHE A 8 -11.561 -6.431 -3.907 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.105 -6.597 -1.549 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.059 -7.168 -2.826 1.00 0.00 C ATOM 0 H PHE A 8 -8.713 -3.610 -4.164 1.00 0.00 H new ATOM 0 HA PHE A 8 -8.793 -2.329 -1.431 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.092 -2.730 -1.296 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.009 -2.492 -3.030 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.724 -4.550 -4.545 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.687 -4.845 -0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.526 -6.873 -4.892 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.489 -7.166 -0.716 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.408 -8.179 -2.978 1.00 0.00 H new ATOM 133 N VAL A 9 -7.777 -5.084 -2.449 1.00 0.00 N ATOM 134 CA VAL A 9 -7.181 -6.379 -2.015 1.00 0.00 C ATOM 135 C VAL A 9 -5.822 -6.133 -1.355 1.00 0.00 C ATOM 136 O VAL A 9 -4.992 -7.016 -1.272 1.00 0.00 O ATOM 137 CB VAL A 9 -7.018 -7.191 -3.299 1.00 0.00 C ATOM 138 CG1 VAL A 9 -8.337 -7.191 -4.074 1.00 0.00 C ATOM 139 CG2 VAL A 9 -5.921 -6.567 -4.164 1.00 0.00 C ATOM 0 H VAL A 9 -7.534 -4.789 -3.395 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.801 -6.899 -1.285 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.743 -8.215 -3.046 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.221 -7.770 -4.990 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.120 -7.636 -3.460 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.612 -6.166 -4.325 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.806 -7.147 -5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.195 -5.542 -4.416 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -4.980 -6.566 -3.614 1.00 0.00 H new ATOM 149 N CYS A 10 -5.591 -4.936 -0.885 1.00 0.00 N ATOM 150 CA CYS A 10 -4.285 -4.636 -0.231 1.00 0.00 C ATOM 151 C CYS A 10 -4.056 -5.606 0.930 1.00 0.00 C ATOM 152 O CYS A 10 -2.969 -6.114 1.125 1.00 0.00 O ATOM 153 CB CYS A 10 -4.402 -3.200 0.288 1.00 0.00 C ATOM 154 SG CYS A 10 -4.980 -2.111 -1.038 1.00 0.00 S ATOM 0 H CYS A 10 -6.247 -4.156 -0.926 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.447 -4.743 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.095 -3.163 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.435 -2.857 0.657 1.00 0.00 H new ATOM 159 N THR A 11 -5.076 -5.871 1.700 1.00 0.00 N ATOM 160 CA THR A 11 -4.924 -6.813 2.843 1.00 0.00 C ATOM 161 C THR A 11 -4.889 -8.251 2.324 1.00 0.00 C ATOM 162 O THR A 11 -4.031 -9.033 2.686 1.00 0.00 O ATOM 163 CB THR A 11 -6.160 -6.584 3.711 1.00 0.00 C ATOM 164 OG1 THR A 11 -6.124 -5.268 4.246 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.180 -7.602 4.852 1.00 0.00 C ATOM 0 H THR A 11 -6.009 -5.475 1.586 1.00 0.00 H new ATOM 0 HA THR A 11 -4.003 -6.649 3.402 1.00 0.00 H new ATOM 0 HB THR A 11 -7.058 -6.705 3.105 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.917 -5.119 4.802 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.062 -7.438 5.471 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.209 -8.610 4.439 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.283 -7.484 5.460 1.00 0.00 H new ATOM 173 N SER A 12 -5.812 -8.603 1.471 1.00 0.00 N ATOM 174 CA SER A 12 -5.830 -9.987 0.918 1.00 0.00 C ATOM 175 C SER A 12 -4.475 -10.304 0.281 1.00 0.00 C ATOM 176 O SER A 12 -4.113 -11.449 0.098 1.00 0.00 O ATOM 177 CB SER A 12 -6.929 -9.974 -0.143 1.00 0.00 C ATOM 178 OG SER A 12 -8.106 -9.400 0.407 1.00 0.00 O ATOM 0 H SER A 12 -6.555 -7.991 1.133 1.00 0.00 H new ATOM 0 HA SER A 12 -6.014 -10.742 1.683 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.604 -9.403 -1.013 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.131 -10.989 -0.486 1.00 0.00 H new ATOM 0 HG SER A 12 -8.813 -9.389 -0.272 1.00 0.00 H new ATOM 184 N TRP A 13 -3.727 -9.291 -0.056 1.00 0.00 N ATOM 185 CA TRP A 13 -2.394 -9.519 -0.680 1.00 0.00 C ATOM 186 C TRP A 13 -1.322 -9.645 0.406 1.00 0.00 C ATOM 187 O TRP A 13 -0.533 -10.569 0.411 1.00 0.00 O ATOM 188 CB TRP A 13 -2.143 -8.274 -1.533 1.00 0.00 C ATOM 189 CG TRP A 13 -2.668 -8.473 -2.924 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.019 -9.661 -3.477 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.902 -7.464 -3.947 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.450 -9.440 -4.773 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.397 -8.101 -5.109 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.733 -6.069 -3.978 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.713 -7.380 -6.261 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.051 -5.339 -5.134 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.539 -5.992 -6.273 1.00 0.00 C ATOM 0 H TRP A 13 -3.982 -8.312 0.074 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.362 -10.435 -1.271 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.626 -7.410 -1.076 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.075 -8.060 -1.569 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.970 -10.622 -2.986 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.768 -10.176 -5.404 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.356 -5.555 -3.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.089 -7.889 -7.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.919 -4.267 -5.145 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.781 -5.425 -7.160 1.00 0.00 H new ATOM 208 N ALA A 14 -1.289 -8.718 1.324 1.00 0.00 N ATOM 209 CA ALA A 14 -0.267 -8.779 2.409 1.00 0.00 C ATOM 210 C ALA A 14 -0.421 -10.073 3.214 1.00 0.00 C ATOM 211 O ALA A 14 0.450 -10.450 3.973 1.00 0.00 O ATOM 212 CB ALA A 14 -0.555 -7.561 3.287 1.00 0.00 C ATOM 0 H ALA A 14 -1.925 -7.922 1.370 1.00 0.00 H new ATOM 0 HA ALA A 14 0.751 -8.771 2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.156 -7.531 4.113 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.458 -6.653 2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.568 -7.629 3.683 1.00 0.00 H new ATOM 218 N ARG A 15 -1.522 -10.756 3.055 1.00 0.00 N ATOM 219 CA ARG A 15 -1.727 -12.024 3.814 1.00 0.00 C ATOM 220 C ARG A 15 -1.056 -13.191 3.083 1.00 0.00 C ATOM 221 O ARG A 15 -0.976 -14.291 3.592 1.00 0.00 O ATOM 222 CB ARG A 15 -3.242 -12.218 3.859 1.00 0.00 C ATOM 223 CG ARG A 15 -3.729 -12.104 5.305 1.00 0.00 C ATOM 224 CD ARG A 15 -3.671 -13.478 5.976 1.00 0.00 C ATOM 225 NE ARG A 15 -4.121 -13.242 7.376 1.00 0.00 N ATOM 226 CZ ARG A 15 -3.327 -12.656 8.232 1.00 0.00 C ATOM 227 NH1 ARG A 15 -2.136 -12.267 7.863 1.00 0.00 N ATOM 228 NH2 ARG A 15 -3.726 -12.455 9.458 1.00 0.00 N ATOM 0 H ARG A 15 -2.287 -10.492 2.434 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.293 -11.983 4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.734 -11.469 3.238 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.507 -13.193 3.451 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.110 -11.394 5.853 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.749 -11.720 5.327 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.319 -14.193 5.468 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.661 -13.888 5.950 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.052 -13.539 7.667 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.824 -12.420 6.904 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.518 -11.810 8.534 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.657 -12.755 9.747 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.107 -11.998 10.127 1.00 0.00 H new ATOM 242 N LYS A 16 -0.573 -12.959 1.894 1.00 0.00 N ATOM 243 CA LYS A 16 0.094 -14.053 1.132 1.00 0.00 C ATOM 244 C LYS A 16 1.554 -13.685 0.850 1.00 0.00 C ATOM 245 O LYS A 16 2.270 -14.407 0.186 1.00 0.00 O ATOM 246 CB LYS A 16 -0.697 -14.162 -0.174 1.00 0.00 C ATOM 247 CG LYS A 16 -1.635 -15.369 -0.105 1.00 0.00 C ATOM 248 CD LYS A 16 -0.827 -16.657 -0.277 1.00 0.00 C ATOM 249 CE LYS A 16 -1.781 -17.851 -0.356 1.00 0.00 C ATOM 250 NZ LYS A 16 -1.795 -18.423 1.020 1.00 0.00 N ATOM 0 H LYS A 16 -0.611 -12.059 1.416 1.00 0.00 H new ATOM 0 HA LYS A 16 0.106 -14.995 1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.272 -13.251 -0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.014 -14.267 -1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.159 -15.381 0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.394 -15.297 -0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.222 -16.601 -1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.139 -16.782 0.559 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.779 -17.539 -0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.436 -18.584 -1.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.428 -19.248 1.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.833 -18.717 1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.134 -17.704 1.691 1.00 0.00 H new ATOM 264 N GLY A 17 1.998 -12.564 1.351 1.00 0.00 N ATOM 265 CA GLY A 17 3.409 -12.146 1.111 1.00 0.00 C ATOM 266 C GLY A 17 3.467 -11.237 -0.117 1.00 0.00 C ATOM 267 O GLY A 17 4.363 -11.332 -0.930 1.00 0.00 O ATOM 0 H GLY A 17 1.445 -11.920 1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.798 -11.622 1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.039 -13.023 0.958 1.00 0.00 H new ATOM 271 N PHE A 18 2.514 -10.357 -0.262 1.00 0.00 N ATOM 272 CA PHE A 18 2.513 -9.444 -1.442 1.00 0.00 C ATOM 273 C PHE A 18 3.225 -8.133 -1.097 1.00 0.00 C ATOM 274 O PHE A 18 3.625 -7.384 -1.967 1.00 0.00 O ATOM 275 CB PHE A 18 1.035 -9.189 -1.737 1.00 0.00 C ATOM 276 CG PHE A 18 0.859 -8.795 -3.186 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.346 -7.564 -3.645 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.203 -9.659 -4.070 1.00 0.00 C ATOM 279 CE1 PHE A 18 1.177 -7.200 -4.987 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.034 -9.295 -5.411 1.00 0.00 C ATOM 281 CZ PHE A 18 0.521 -8.064 -5.869 1.00 0.00 C ATOM 0 H PHE A 18 1.736 -10.230 0.385 1.00 0.00 H new ATOM 0 HA PHE A 18 3.034 -9.872 -2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.453 -10.085 -1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.657 -8.399 -1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.852 -6.896 -2.964 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.173 -10.608 -3.717 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.554 -6.252 -5.341 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.472 -9.963 -6.092 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.390 -7.782 -6.903 1.00 0.00 H new ATOM 291 N CYS A 19 3.387 -7.848 0.167 1.00 0.00 N ATOM 292 CA CYS A 19 4.073 -6.584 0.565 1.00 0.00 C ATOM 293 C CYS A 19 5.562 -6.842 0.810 1.00 0.00 C ATOM 294 O CYS A 19 6.273 -5.997 1.319 1.00 0.00 O ATOM 295 CB CYS A 19 3.381 -6.145 1.855 1.00 0.00 C ATOM 296 SG CYS A 19 2.102 -4.929 1.461 1.00 0.00 S ATOM 0 H CYS A 19 3.075 -8.435 0.941 1.00 0.00 H new ATOM 0 HA CYS A 19 4.010 -5.819 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.939 -7.006 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.108 -5.715 2.544 1.00 0.00 H new ATOM 301 N ASP A 20 6.041 -8.000 0.448 1.00 0.00 N ATOM 302 CA ASP A 20 7.485 -8.309 0.656 1.00 0.00 C ATOM 303 C ASP A 20 8.101 -8.845 -0.639 1.00 0.00 C ATOM 304 O ASP A 20 9.259 -8.617 -0.928 1.00 0.00 O ATOM 305 CB ASP A 20 7.509 -9.378 1.750 1.00 0.00 C ATOM 306 CG ASP A 20 7.789 -8.720 3.102 1.00 0.00 C ATOM 307 OD1 ASP A 20 7.977 -7.514 3.124 1.00 0.00 O ATOM 308 OD2 ASP A 20 7.810 -9.432 4.093 1.00 0.00 O ATOM 0 H ASP A 20 5.495 -8.746 0.017 1.00 0.00 H new ATOM 0 HA ASP A 20 8.061 -7.428 0.939 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.555 -9.904 1.780 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.275 -10.121 1.530 1.00 0.00 H new ATOM 313 N VAL A 21 7.335 -9.554 -1.425 1.00 0.00 N ATOM 314 CA VAL A 21 7.882 -10.100 -2.700 1.00 0.00 C ATOM 315 C VAL A 21 7.351 -9.291 -3.890 1.00 0.00 C ATOM 316 O VAL A 21 8.067 -9.002 -4.828 1.00 0.00 O ATOM 317 CB VAL A 21 7.391 -11.555 -2.753 1.00 0.00 C ATOM 318 CG1 VAL A 21 5.977 -11.621 -3.339 1.00 0.00 C ATOM 319 CG2 VAL A 21 8.339 -12.377 -3.629 1.00 0.00 C ATOM 0 H VAL A 21 6.357 -9.778 -1.240 1.00 0.00 H new ATOM 0 HA VAL A 21 8.970 -10.044 -2.747 1.00 0.00 H new ATOM 0 HB VAL A 21 7.373 -11.958 -1.741 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.644 -12.658 -3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.297 -11.040 -2.716 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.982 -11.212 -4.349 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.994 -13.410 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.356 -11.961 -4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.343 -12.346 -3.207 1.00 0.00 H new ATOM 329 N ARG A 22 6.097 -8.930 -3.855 1.00 0.00 N ATOM 330 CA ARG A 22 5.507 -8.144 -4.974 1.00 0.00 C ATOM 331 C ARG A 22 5.434 -6.660 -4.603 1.00 0.00 C ATOM 332 O ARG A 22 4.937 -5.851 -5.362 1.00 0.00 O ATOM 333 CB ARG A 22 4.105 -8.723 -5.168 1.00 0.00 C ATOM 334 CG ARG A 22 3.884 -9.043 -6.646 1.00 0.00 C ATOM 335 CD ARG A 22 4.735 -10.253 -7.041 1.00 0.00 C ATOM 336 NE ARG A 22 3.929 -10.966 -8.070 1.00 0.00 N ATOM 337 CZ ARG A 22 4.217 -12.198 -8.395 1.00 0.00 C ATOM 338 NH1 ARG A 22 5.217 -12.811 -7.822 1.00 0.00 N ATOM 339 NH2 ARG A 22 3.502 -12.816 -9.293 1.00 0.00 N ATOM 0 H ARG A 22 5.453 -9.147 -3.095 1.00 0.00 H new ATOM 0 HA ARG A 22 6.104 -8.210 -5.884 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.987 -9.625 -4.568 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.355 -8.011 -4.823 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.830 -9.251 -6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.151 -8.182 -7.259 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.701 -9.944 -7.440 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.935 -10.893 -6.182 1.00 0.00 H new ATOM 0 HE ARG A 22 3.149 -10.490 -8.523 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.776 -12.328 -7.119 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.440 -13.773 -8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.720 -12.338 -9.740 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.725 -13.778 -9.549 1.00 0.00 H new ATOM 353 N GLN A 23 5.912 -6.308 -3.434 1.00 0.00 N ATOM 354 CA GLN A 23 5.872 -4.880 -2.986 1.00 0.00 C ATOM 355 C GLN A 23 6.040 -3.925 -4.172 1.00 0.00 C ATOM 356 O GLN A 23 5.491 -2.842 -4.189 1.00 0.00 O ATOM 357 CB GLN A 23 7.048 -4.740 -2.017 1.00 0.00 C ATOM 358 CG GLN A 23 8.334 -5.206 -2.703 1.00 0.00 C ATOM 359 CD GLN A 23 9.546 -4.743 -1.890 1.00 0.00 C ATOM 360 OE1 GLN A 23 9.631 -4.998 -0.706 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.495 -4.071 -2.483 1.00 0.00 N ATOM 0 H GLN A 23 6.332 -6.954 -2.766 1.00 0.00 H new ATOM 0 HA GLN A 23 4.918 -4.628 -2.522 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.149 -3.702 -1.698 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.866 -5.333 -1.120 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.337 -6.292 -2.793 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.386 -4.802 -3.714 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.423 -3.857 -3.478 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.308 -3.760 -1.952 1.00 0.00 H new ATOM 370 N ARG A 24 6.791 -4.320 -5.164 1.00 0.00 N ATOM 371 CA ARG A 24 6.987 -3.435 -6.348 1.00 0.00 C ATOM 372 C ARG A 24 5.638 -2.913 -6.853 1.00 0.00 C ATOM 373 O ARG A 24 5.545 -1.831 -7.397 1.00 0.00 O ATOM 374 CB ARG A 24 7.640 -4.329 -7.404 1.00 0.00 C ATOM 375 CG ARG A 24 9.142 -4.437 -7.131 1.00 0.00 C ATOM 376 CD ARG A 24 9.525 -5.905 -6.929 1.00 0.00 C ATOM 377 NE ARG A 24 9.358 -6.537 -8.268 1.00 0.00 N ATOM 378 CZ ARG A 24 9.812 -7.743 -8.488 1.00 0.00 C ATOM 379 NH1 ARG A 24 10.417 -8.402 -7.535 1.00 0.00 N ATOM 380 NH2 ARG A 24 9.659 -8.293 -9.663 1.00 0.00 N ATOM 0 H ARG A 24 7.277 -5.216 -5.206 1.00 0.00 H new ATOM 0 HA ARG A 24 7.597 -2.563 -6.113 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.185 -5.320 -7.387 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.470 -3.917 -8.399 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.704 -4.016 -7.964 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.403 -3.858 -6.245 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.551 -5.999 -6.574 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.885 -6.381 -6.186 1.00 0.00 H new ATOM 0 HE ARG A 24 8.888 -6.027 -9.016 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.536 -7.975 -6.616 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.770 -9.343 -7.710 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.186 -7.781 -10.408 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.013 -9.234 -9.836 1.00 0.00 H new ATOM 394 N LEU A 25 4.592 -3.678 -6.687 1.00 0.00 N ATOM 395 CA LEU A 25 3.252 -3.225 -7.169 1.00 0.00 C ATOM 396 C LEU A 25 2.412 -2.673 -6.012 1.00 0.00 C ATOM 397 O LEU A 25 1.968 -1.544 -6.040 1.00 0.00 O ATOM 398 CB LEU A 25 2.600 -4.477 -7.754 1.00 0.00 C ATOM 399 CG LEU A 25 1.194 -4.137 -8.249 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.067 -4.523 -9.723 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.161 -4.915 -7.428 1.00 0.00 C ATOM 0 H LEU A 25 4.606 -4.595 -6.240 1.00 0.00 H new ATOM 0 HA LEU A 25 3.334 -2.422 -7.901 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.203 -4.863 -8.576 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.551 -5.261 -6.998 1.00 0.00 H new ATOM 0 HG LEU A 25 1.017 -3.067 -8.135 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.065 -4.281 -10.077 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.802 -3.971 -10.308 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.243 -5.593 -9.835 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.841 -4.673 -7.781 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.337 -5.985 -7.541 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.251 -4.642 -6.377 1.00 0.00 H new ATOM 413 N MET A 26 2.179 -3.466 -5.001 1.00 0.00 N ATOM 414 CA MET A 26 1.355 -2.992 -3.847 1.00 0.00 C ATOM 415 C MET A 26 1.747 -1.564 -3.454 1.00 0.00 C ATOM 416 O MET A 26 0.905 -0.732 -3.179 1.00 0.00 O ATOM 417 CB MET A 26 1.668 -3.968 -2.713 1.00 0.00 C ATOM 418 CG MET A 26 1.117 -3.414 -1.397 1.00 0.00 C ATOM 419 SD MET A 26 -0.134 -4.542 -0.733 1.00 0.00 S ATOM 420 CE MET A 26 0.797 -6.076 -0.953 1.00 0.00 C ATOM 0 H MET A 26 2.523 -4.423 -4.923 1.00 0.00 H new ATOM 0 HA MET A 26 0.292 -2.967 -4.085 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.225 -4.941 -2.924 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.745 -4.118 -2.634 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.926 -3.289 -0.677 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.681 -2.428 -1.561 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.656 -6.716 -0.082 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.441 -6.593 -1.844 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.856 -5.846 -1.066 1.00 0.00 H new ATOM 430 N LYS A 27 3.018 -1.275 -3.426 1.00 0.00 N ATOM 431 CA LYS A 27 3.466 0.099 -3.051 1.00 0.00 C ATOM 432 C LYS A 27 2.813 1.142 -3.965 1.00 0.00 C ATOM 433 O LYS A 27 2.828 2.323 -3.682 1.00 0.00 O ATOM 434 CB LYS A 27 4.985 0.077 -3.256 1.00 0.00 C ATOM 435 CG LYS A 27 5.521 1.509 -3.360 1.00 0.00 C ATOM 436 CD LYS A 27 5.389 2.206 -2.007 1.00 0.00 C ATOM 437 CE LYS A 27 6.745 2.780 -1.595 1.00 0.00 C ATOM 438 NZ LYS A 27 6.417 4.007 -0.817 1.00 0.00 N ATOM 0 H LYS A 27 3.768 -1.930 -3.646 1.00 0.00 H new ATOM 0 HA LYS A 27 3.190 0.363 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.465 -0.440 -2.425 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.230 -0.478 -4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.565 1.495 -3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.968 2.061 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.648 3.003 -2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.037 1.500 -1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.309 2.068 -0.992 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.356 3.015 -2.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.295 4.506 -0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.814 4.631 -1.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.913 3.742 0.053 1.00 0.00 H new ATOM 452 N ARG A 28 2.260 0.719 -5.069 1.00 0.00 N ATOM 453 CA ARG A 28 1.633 1.694 -6.007 1.00 0.00 C ATOM 454 C ARG A 28 0.104 1.728 -5.862 1.00 0.00 C ATOM 455 O ARG A 28 -0.503 2.778 -5.932 1.00 0.00 O ATOM 456 CB ARG A 28 2.019 1.194 -7.400 1.00 0.00 C ATOM 457 CG ARG A 28 3.478 1.555 -7.689 1.00 0.00 C ATOM 458 CD ARG A 28 3.593 2.099 -9.114 1.00 0.00 C ATOM 459 NE ARG A 28 4.961 1.715 -9.563 1.00 0.00 N ATOM 460 CZ ARG A 28 5.458 2.224 -10.659 1.00 0.00 C ATOM 461 NH1 ARG A 28 4.761 3.079 -11.359 1.00 0.00 N ATOM 462 NH2 ARG A 28 6.652 1.880 -11.055 1.00 0.00 N ATOM 0 H ARG A 28 2.215 -0.257 -5.362 1.00 0.00 H new ATOM 0 HA ARG A 28 1.975 2.710 -5.808 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.882 0.114 -7.461 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.368 1.641 -8.151 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.829 2.299 -6.974 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.112 0.676 -7.571 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.829 1.670 -9.763 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.459 3.181 -9.136 1.00 0.00 H new ATOM 0 HE ARG A 28 5.510 1.054 -9.014 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.827 3.350 -11.050 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.150 3.475 -12.214 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.198 1.213 -10.509 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.040 2.277 -11.911 1.00 0.00 H new ATOM 476 N LEU A 29 -0.532 0.598 -5.694 1.00 0.00 N ATOM 477 CA LEU A 29 -2.026 0.609 -5.589 1.00 0.00 C ATOM 478 C LEU A 29 -2.524 -0.043 -4.293 1.00 0.00 C ATOM 479 O LEU A 29 -3.704 -0.288 -4.138 1.00 0.00 O ATOM 480 CB LEU A 29 -2.527 -0.179 -6.804 1.00 0.00 C ATOM 481 CG LEU A 29 -1.598 -1.360 -7.088 1.00 0.00 C ATOM 482 CD1 LEU A 29 -2.367 -2.433 -7.858 1.00 0.00 C ATOM 483 CD2 LEU A 29 -0.410 -0.881 -7.928 1.00 0.00 C ATOM 0 H LEU A 29 -0.092 -0.320 -5.626 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.400 1.633 -5.569 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.539 -0.539 -6.621 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.574 0.474 -7.676 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.234 -1.775 -6.148 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.708 -3.277 -8.062 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.215 -2.771 -7.262 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.727 -2.018 -8.799 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.254 -1.721 -8.132 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.773 -0.469 -8.869 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.136 -0.112 -7.381 1.00 0.00 H new ATOM 495 N CYS A 30 -1.662 -0.320 -3.355 1.00 0.00 N ATOM 496 CA CYS A 30 -2.145 -0.941 -2.086 1.00 0.00 C ATOM 497 C CYS A 30 -1.132 -0.743 -0.951 1.00 0.00 C ATOM 498 O CYS A 30 -0.779 -1.684 -0.269 1.00 0.00 O ATOM 499 CB CYS A 30 -2.303 -2.427 -2.411 1.00 0.00 C ATOM 500 SG CYS A 30 -4.051 -2.801 -2.693 1.00 0.00 S ATOM 0 H CYS A 30 -0.658 -0.147 -3.408 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.077 -0.490 -1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.719 -2.681 -3.295 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.918 -3.033 -1.590 1.00 0.00 H new ATOM 505 N PRO A 31 -0.703 0.481 -0.775 1.00 0.00 N ATOM 506 CA PRO A 31 0.269 0.794 0.297 1.00 0.00 C ATOM 507 C PRO A 31 -0.456 0.964 1.640 1.00 0.00 C ATOM 508 O PRO A 31 0.041 0.582 2.681 1.00 0.00 O ATOM 509 CB PRO A 31 0.866 2.125 -0.146 1.00 0.00 C ATOM 510 CG PRO A 31 -0.179 2.765 -1.009 1.00 0.00 C ATOM 511 CD PRO A 31 -1.070 1.674 -1.550 1.00 0.00 C ATOM 0 HA PRO A 31 1.015 0.012 0.439 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.105 2.753 0.712 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.793 1.975 -0.699 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.763 3.482 -0.432 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.287 3.316 -1.826 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.124 1.922 -1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.906 1.520 -2.617 1.00 0.00 H new ATOM 519 N ARG A 32 -1.624 1.549 1.614 1.00 0.00 N ATOM 520 CA ARG A 32 -2.395 1.772 2.875 1.00 0.00 C ATOM 521 C ARG A 32 -2.252 0.586 3.835 1.00 0.00 C ATOM 522 O ARG A 32 -1.959 0.752 5.002 1.00 0.00 O ATOM 523 CB ARG A 32 -3.849 1.908 2.422 1.00 0.00 C ATOM 524 CG ARG A 32 -4.064 3.281 1.782 1.00 0.00 C ATOM 525 CD ARG A 32 -5.492 3.757 2.060 1.00 0.00 C ATOM 526 NE ARG A 32 -5.649 4.989 1.238 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.805 5.593 1.172 1.00 0.00 C ATOM 528 NH1 ARG A 32 -7.833 5.119 1.825 1.00 0.00 N ATOM 529 NH2 ARG A 32 -6.934 6.674 0.452 1.00 0.00 N ATOM 0 H ARG A 32 -2.082 1.885 0.767 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.036 2.648 3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.093 1.121 1.708 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.518 1.784 3.273 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.346 3.997 2.183 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.891 3.224 0.707 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.223 2.999 1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.640 3.967 3.119 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.851 5.362 0.725 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.734 4.275 2.389 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.734 5.593 1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.133 7.046 -0.058 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.836 7.147 0.399 1.00 0.00 H new ATOM 543 N SER A 33 -2.479 -0.605 3.358 1.00 0.00 N ATOM 544 CA SER A 33 -2.381 -1.801 4.244 1.00 0.00 C ATOM 545 C SER A 33 -1.006 -1.889 4.916 1.00 0.00 C ATOM 546 O SER A 33 -0.893 -1.851 6.126 1.00 0.00 O ATOM 547 CB SER A 33 -2.596 -2.993 3.312 1.00 0.00 C ATOM 548 OG SER A 33 -3.972 -3.350 3.318 1.00 0.00 O ATOM 0 H SER A 33 -2.729 -0.804 2.389 1.00 0.00 H new ATOM 0 HA SER A 33 -3.111 -1.763 5.053 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.278 -2.741 2.300 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.988 -3.837 3.636 1.00 0.00 H new ATOM 0 HG SER A 33 -4.096 -4.166 3.846 1.00 0.00 H new ATOM 554 N CYS A 34 0.038 -2.028 4.145 1.00 0.00 N ATOM 555 CA CYS A 34 1.402 -2.147 4.743 1.00 0.00 C ATOM 556 C CYS A 34 2.010 -0.769 5.033 1.00 0.00 C ATOM 557 O CYS A 34 3.214 -0.613 5.085 1.00 0.00 O ATOM 558 CB CYS A 34 2.213 -2.887 3.686 1.00 0.00 C ATOM 559 SG CYS A 34 1.351 -4.419 3.260 1.00 0.00 S ATOM 0 H CYS A 34 0.007 -2.065 3.126 1.00 0.00 H new ATOM 0 HA CYS A 34 1.385 -2.668 5.700 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.336 -2.264 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.212 -3.108 4.062 1.00 0.00 H new ATOM 564 N ASP A 35 1.194 0.228 5.235 1.00 0.00 N ATOM 565 CA ASP A 35 1.735 1.588 5.533 1.00 0.00 C ATOM 566 C ASP A 35 2.870 1.940 4.567 1.00 0.00 C ATOM 567 O ASP A 35 3.710 2.768 4.860 1.00 0.00 O ATOM 568 CB ASP A 35 2.267 1.496 6.964 1.00 0.00 C ATOM 569 CG ASP A 35 1.299 2.200 7.914 1.00 0.00 C ATOM 570 OD1 ASP A 35 1.297 3.419 7.929 1.00 0.00 O ATOM 571 OD2 ASP A 35 0.575 1.509 8.610 1.00 0.00 O ATOM 0 H ASP A 35 0.177 0.162 5.207 1.00 0.00 H new ATOM 0 HA ASP A 35 0.976 2.362 5.423 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.383 0.452 7.254 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.253 1.955 7.027 1.00 0.00 H new ATOM 576 N PHE A 36 2.903 1.324 3.418 1.00 0.00 N ATOM 577 CA PHE A 36 3.985 1.630 2.439 1.00 0.00 C ATOM 578 C PHE A 36 4.063 3.139 2.188 1.00 0.00 C ATOM 579 O PHE A 36 5.094 3.662 1.817 1.00 0.00 O ATOM 580 CB PHE A 36 3.578 0.893 1.164 1.00 0.00 C ATOM 581 CG PHE A 36 3.935 -0.577 1.268 1.00 0.00 C ATOM 582 CD1 PHE A 36 4.485 -1.102 2.448 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.714 -1.415 0.170 1.00 0.00 C ATOM 584 CE1 PHE A 36 4.810 -2.461 2.523 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.037 -2.771 0.247 1.00 0.00 C ATOM 586 CZ PHE A 36 4.587 -3.295 1.423 1.00 0.00 C ATOM 0 H PHE A 36 2.228 0.622 3.114 1.00 0.00 H new ATOM 0 HA PHE A 36 4.967 1.320 2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 36 2.506 1.003 0.999 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.080 1.336 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.657 -0.458 3.297 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.293 -1.012 -0.739 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.233 -2.866 3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.862 -3.416 -0.601 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.839 -4.344 1.481 1.00 0.00 H new ATOM 596 N CYS A 37 2.983 3.843 2.390 1.00 0.00 N ATOM 597 CA CYS A 37 3.003 5.315 2.163 1.00 0.00 C ATOM 598 C CYS A 37 2.530 6.051 3.421 1.00 0.00 C ATOM 599 O CYS A 37 3.270 6.193 4.374 1.00 0.00 O ATOM 600 CB CYS A 37 2.039 5.549 1.002 1.00 0.00 C ATOM 601 SG CYS A 37 2.815 5.014 -0.542 1.00 0.00 S ATOM 602 OXT CYS A 37 1.316 6.530 3.465 1.00 0.00 O ATOM 0 H CYS A 37 2.089 3.463 2.702 1.00 0.00 H new ATOM 0 HA CYS A 37 4.003 5.687 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.114 4.997 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.774 6.605 0.942 1.00 0.00 H new TER 608 CYS A 37