USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 211 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 3 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 8 SER OG : rot 113:sc= 1.17 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc=-0.00938 X(o=-0.0094,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.383 -4.416 0.940 1.00 0.00 N ATOM 14 CA CYS A 2 12.193 -3.556 1.197 1.00 0.00 C ATOM 15 C CYS A 2 11.470 -4.024 2.463 1.00 0.00 C ATOM 16 O CYS A 2 11.319 -5.205 2.702 1.00 0.00 O ATOM 17 CB CYS A 2 11.303 -3.736 -0.034 1.00 0.00 C ATOM 18 SG CYS A 2 10.576 -5.394 -0.021 1.00 0.00 S ATOM 0 HA CYS A 2 12.460 -2.511 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.515 -2.983 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.888 -3.592 -0.942 1.00 0.00 H new ATOM 23 N ASN A 3 11.026 -3.108 3.278 1.00 0.00 N ATOM 24 CA ASN A 3 10.318 -3.505 4.531 1.00 0.00 C ATOM 25 C ASN A 3 8.855 -3.054 4.481 1.00 0.00 C ATOM 26 O ASN A 3 8.529 -2.024 3.925 1.00 0.00 O ATOM 27 CB ASN A 3 11.062 -2.781 5.652 1.00 0.00 C ATOM 28 CG ASN A 3 12.475 -3.354 5.780 1.00 0.00 C ATOM 29 OD1 ASN A 3 12.673 -4.547 5.662 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.474 -2.547 6.021 1.00 0.00 N ATOM 0 H ASN A 3 11.122 -2.103 3.133 1.00 0.00 H new ATOM 0 HA ASN A 3 10.312 -4.585 4.675 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.109 -1.713 5.441 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.525 -2.896 6.593 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.420 -2.919 6.110 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.308 -1.545 6.120 1.00 0.00 H new ATOM 37 N ASP A 4 7.972 -3.816 5.065 1.00 0.00 N ATOM 38 CA ASP A 4 6.532 -3.431 5.056 1.00 0.00 C ATOM 39 C ASP A 4 6.332 -2.135 5.850 1.00 0.00 C ATOM 40 O ASP A 4 5.384 -1.406 5.637 1.00 0.00 O ATOM 41 CB ASP A 4 5.807 -4.592 5.738 1.00 0.00 C ATOM 42 CG ASP A 4 6.157 -5.901 5.027 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.722 -6.074 3.900 1.00 0.00 O ATOM 44 OD2 ASP A 4 6.855 -6.706 5.620 1.00 0.00 O ATOM 0 H ASP A 4 8.185 -4.689 5.548 1.00 0.00 H new ATOM 0 HA ASP A 4 6.156 -3.252 4.048 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.095 -4.648 6.788 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.730 -4.428 5.711 1.00 0.00 H new ATOM 49 N ARG A 5 7.218 -1.848 6.767 1.00 0.00 N ATOM 50 CA ARG A 5 7.080 -0.600 7.576 1.00 0.00 C ATOM 51 C ARG A 5 7.374 0.628 6.711 1.00 0.00 C ATOM 52 O ARG A 5 6.576 1.541 6.620 1.00 0.00 O ATOM 53 CB ARG A 5 8.122 -0.731 8.688 1.00 0.00 C ATOM 54 CG ARG A 5 7.420 -1.035 10.011 1.00 0.00 C ATOM 55 CD ARG A 5 6.560 -2.289 9.856 1.00 0.00 C ATOM 56 NE ARG A 5 5.396 -2.073 10.757 1.00 0.00 N ATOM 57 CZ ARG A 5 4.542 -3.039 10.970 1.00 0.00 C ATOM 58 NH1 ARG A 5 4.704 -4.198 10.391 1.00 0.00 N ATOM 59 NH2 ARG A 5 3.524 -2.844 11.762 1.00 0.00 N ATOM 0 H ARG A 5 8.030 -2.423 6.991 1.00 0.00 H new ATOM 0 HA ARG A 5 6.072 -0.476 7.972 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.828 -1.526 8.448 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.697 0.191 8.773 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.157 -1.182 10.800 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.799 -0.190 10.308 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.240 -2.422 8.823 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.115 -3.185 10.136 1.00 0.00 H new ATOM 0 HE ARG A 5 5.264 -1.169 11.210 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.499 -4.351 9.770 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.036 -4.950 10.559 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.396 -1.939 12.214 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.856 -3.597 11.929 1.00 0.00 H new ATOM 73 N ASP A 6 8.511 0.654 6.072 1.00 0.00 N ATOM 74 CA ASP A 6 8.851 1.822 5.211 1.00 0.00 C ATOM 75 C ASP A 6 8.114 1.712 3.874 1.00 0.00 C ATOM 76 O ASP A 6 8.164 2.600 3.048 1.00 0.00 O ATOM 77 CB ASP A 6 10.363 1.735 5.001 1.00 0.00 C ATOM 78 CG ASP A 6 10.785 2.714 3.905 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.147 3.746 3.783 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.739 2.416 3.205 1.00 0.00 O ATOM 0 H ASP A 6 9.218 -0.081 6.108 1.00 0.00 H new ATOM 0 HA ASP A 6 8.561 2.771 5.662 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.883 1.967 5.930 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.644 0.719 4.723 1.00 0.00 H new ATOM 85 N CYS A 7 7.418 0.625 3.665 1.00 0.00 N ATOM 86 CA CYS A 7 6.665 0.454 2.392 1.00 0.00 C ATOM 87 C CYS A 7 5.214 0.901 2.591 1.00 0.00 C ATOM 88 O CYS A 7 4.688 1.691 1.833 1.00 0.00 O ATOM 89 CB CYS A 7 6.736 -1.045 2.092 1.00 0.00 C ATOM 90 SG CYS A 7 5.503 -1.476 0.837 1.00 0.00 S ATOM 0 H CYS A 7 7.340 -0.151 4.323 1.00 0.00 H new ATOM 0 HA CYS A 7 7.075 1.047 1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.734 -1.308 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.557 -1.617 3.003 1.00 0.00 H new ATOM 95 N SER A 8 4.569 0.407 3.612 1.00 0.00 N ATOM 96 CA SER A 8 3.157 0.808 3.866 1.00 0.00 C ATOM 97 C SER A 8 3.094 2.294 4.225 1.00 0.00 C ATOM 98 O SER A 8 2.204 3.007 3.803 1.00 0.00 O ATOM 99 CB SER A 8 2.706 -0.050 5.048 1.00 0.00 C ATOM 100 OG SER A 8 3.081 -1.402 4.815 1.00 0.00 O ATOM 0 H SER A 8 4.959 -0.257 4.281 1.00 0.00 H new ATOM 0 HA SER A 8 2.520 0.661 2.994 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.161 0.312 5.970 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.626 0.024 5.175 1.00 0.00 H new ATOM 0 HG SER A 8 3.768 -1.667 5.462 1.00 0.00 H new ATOM 106 N LEU A 9 4.033 2.770 4.998 1.00 0.00 N ATOM 107 CA LEU A 9 4.025 4.212 5.378 1.00 0.00 C ATOM 108 C LEU A 9 3.970 5.085 4.121 1.00 0.00 C ATOM 109 O LEU A 9 3.294 6.094 4.084 1.00 0.00 O ATOM 110 CB LEU A 9 5.339 4.433 6.127 1.00 0.00 C ATOM 111 CG LEU A 9 5.079 4.403 7.634 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.408 4.522 8.382 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.172 5.574 8.018 1.00 0.00 C ATOM 0 H LEU A 9 4.804 2.224 5.382 1.00 0.00 H new ATOM 0 HA LEU A 9 3.161 4.475 5.988 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.059 3.660 5.856 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.776 5.390 5.842 1.00 0.00 H new ATOM 0 HG LEU A 9 4.594 3.464 7.901 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.224 4.501 9.456 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.055 3.689 8.108 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.893 5.461 8.115 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.986 5.553 9.092 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.658 6.513 7.752 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.225 5.491 7.484 1.00 0.00 H new ATOM 125 N ASP A 10 4.674 4.702 3.090 1.00 0.00 N ATOM 126 CA ASP A 10 4.659 5.510 1.837 1.00 0.00 C ATOM 127 C ASP A 10 3.313 5.352 1.125 1.00 0.00 C ATOM 128 O ASP A 10 2.807 6.279 0.524 1.00 0.00 O ATOM 129 CB ASP A 10 5.789 4.933 0.983 1.00 0.00 C ATOM 130 CG ASP A 10 6.688 6.070 0.490 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.394 6.617 -0.559 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.654 6.370 1.171 1.00 0.00 O ATOM 0 H ASP A 10 5.258 3.866 3.061 1.00 0.00 H new ATOM 0 HA ASP A 10 4.795 6.575 2.028 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.372 4.221 1.566 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.376 4.388 0.134 1.00 0.00 H new ATOM 137 N CYS A 11 2.730 4.187 1.190 1.00 0.00 N ATOM 138 CA CYS A 11 1.415 3.972 0.518 1.00 0.00 C ATOM 139 C CYS A 11 0.335 4.813 1.203 1.00 0.00 C ATOM 140 O CYS A 11 -0.499 5.416 0.558 1.00 0.00 O ATOM 141 CB CYS A 11 1.121 2.482 0.686 1.00 0.00 C ATOM 142 SG CYS A 11 2.260 1.520 -0.341 1.00 0.00 S ATOM 0 H CYS A 11 3.106 3.374 1.679 1.00 0.00 H new ATOM 0 HA CYS A 11 1.433 4.265 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.228 2.195 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.091 2.270 0.401 1.00 0.00 H new ATOM 147 N ILE A 12 0.343 4.855 2.508 1.00 0.00 N ATOM 148 CA ILE A 12 -0.682 5.657 3.235 1.00 0.00 C ATOM 149 C ILE A 12 -0.469 7.150 2.973 1.00 0.00 C ATOM 150 O ILE A 12 -1.409 7.914 2.879 1.00 0.00 O ATOM 151 CB ILE A 12 -0.461 5.336 4.713 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.719 3.846 4.954 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.424 6.163 5.566 1.00 0.00 C ATOM 154 CD1 ILE A 12 0.129 3.366 6.134 1.00 0.00 C ATOM 0 H ILE A 12 1.015 4.369 3.102 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.696 5.420 2.913 1.00 0.00 H new ATOM 0 HB ILE A 12 0.566 5.578 4.987 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.776 3.678 5.160 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.473 3.274 4.059 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.266 5.933 6.620 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.243 7.224 5.395 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.451 5.922 5.293 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.054 2.305 6.306 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.185 3.520 5.910 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.138 3.930 7.028 1.00 0.00 H new ATOM 166 N MET A 13 0.761 7.572 2.854 1.00 0.00 N ATOM 167 CA MET A 13 1.032 9.016 2.598 1.00 0.00 C ATOM 168 C MET A 13 0.456 9.429 1.242 1.00 0.00 C ATOM 169 O MET A 13 -0.190 10.450 1.116 1.00 0.00 O ATOM 170 CB MET A 13 2.557 9.138 2.594 1.00 0.00 C ATOM 171 CG MET A 13 2.954 10.577 2.928 1.00 0.00 C ATOM 172 SD MET A 13 4.439 10.569 3.963 1.00 0.00 S ATOM 173 CE MET A 13 4.392 12.312 4.442 1.00 0.00 C ATOM 0 H MET A 13 1.589 6.980 2.923 1.00 0.00 H new ATOM 0 HA MET A 13 0.574 9.662 3.347 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.989 8.452 3.322 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.952 8.858 1.618 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.140 11.136 2.011 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.138 11.079 3.448 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.236 12.532 5.096 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.451 12.936 3.550 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.461 12.520 4.969 1.00 0.00 H new ATOM 183 N LYS A 14 0.688 8.645 0.225 1.00 0.00 N ATOM 184 CA LYS A 14 0.154 8.995 -1.122 1.00 0.00 C ATOM 185 C LYS A 14 -1.373 9.103 -1.076 1.00 0.00 C ATOM 186 O LYS A 14 -1.986 9.731 -1.915 1.00 0.00 O ATOM 187 CB LYS A 14 0.585 7.842 -2.030 1.00 0.00 C ATOM 188 CG LYS A 14 2.033 8.059 -2.478 1.00 0.00 C ATOM 189 CD LYS A 14 2.221 7.496 -3.889 1.00 0.00 C ATOM 190 CE LYS A 14 2.937 8.532 -4.760 1.00 0.00 C ATOM 191 NZ LYS A 14 1.848 9.224 -5.506 1.00 0.00 N ATOM 0 H LYS A 14 1.224 7.778 0.268 1.00 0.00 H new ATOM 0 HA LYS A 14 0.527 9.955 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.495 6.894 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.071 7.784 -2.899 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.274 9.122 -2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.717 7.568 -1.785 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.801 6.574 -3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.254 7.245 -4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.507 9.234 -4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.642 8.056 -5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.259 9.950 -6.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.327 8.532 -6.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.196 9.673 -4.831 1.00 0.00 H new ATOM 205 N GLY A 15 -1.991 8.497 -0.099 1.00 0.00 N ATOM 206 CA GLY A 15 -3.476 8.568 0.002 1.00 0.00 C ATOM 207 C GLY A 15 -4.070 7.170 -0.177 1.00 0.00 C ATOM 208 O GLY A 15 -5.271 7.004 -0.277 1.00 0.00 O ATOM 0 H GLY A 15 -1.532 7.956 0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.766 8.976 0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.870 9.242 -0.759 1.00 0.00 H new ATOM 212 N TYR A 16 -3.244 6.162 -0.222 1.00 0.00 N ATOM 213 CA TYR A 16 -3.763 4.777 -0.395 1.00 0.00 C ATOM 214 C TYR A 16 -4.020 4.132 0.969 1.00 0.00 C ATOM 215 O TYR A 16 -4.169 4.807 1.968 1.00 0.00 O ATOM 216 CB TYR A 16 -2.654 4.037 -1.141 1.00 0.00 C ATOM 217 CG TYR A 16 -2.530 4.596 -2.538 1.00 0.00 C ATOM 218 CD1 TYR A 16 -3.676 4.786 -3.321 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.271 4.926 -3.052 1.00 0.00 C ATOM 220 CE1 TYR A 16 -3.562 5.305 -4.615 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.156 5.444 -4.347 1.00 0.00 C ATOM 222 CZ TYR A 16 -2.302 5.635 -5.128 1.00 0.00 C ATOM 223 OH TYR A 16 -2.189 6.148 -6.404 1.00 0.00 O ATOM 0 H TYR A 16 -2.230 6.238 -0.146 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.709 4.752 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.709 4.144 -0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.877 2.971 -1.182 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.648 4.532 -2.925 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.387 4.781 -2.449 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.446 5.451 -5.218 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.184 5.696 -4.744 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.246 6.324 -6.604 1.00 0.00 H new ATOM 233 N ASN A 17 -4.074 2.829 1.019 1.00 0.00 N ATOM 234 CA ASN A 17 -4.323 2.143 2.320 1.00 0.00 C ATOM 235 C ASN A 17 -3.121 1.279 2.705 1.00 0.00 C ATOM 236 O ASN A 17 -2.391 1.588 3.626 1.00 0.00 O ATOM 237 CB ASN A 17 -5.555 1.270 2.077 1.00 0.00 C ATOM 238 CG ASN A 17 -6.792 1.958 2.659 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.918 2.093 3.859 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.715 2.401 1.851 1.00 0.00 N ATOM 0 H ASN A 17 -3.957 2.210 0.217 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.477 2.850 3.135 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.689 1.101 1.009 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.418 0.293 2.540 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.544 2.861 2.227 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.608 2.287 0.843 1.00 0.00 H new ATOM 247 N PHE A 18 -2.910 0.195 2.009 1.00 0.00 N ATOM 248 CA PHE A 18 -1.755 -0.690 2.339 1.00 0.00 C ATOM 249 C PHE A 18 -0.928 -0.972 1.084 1.00 0.00 C ATOM 250 O PHE A 18 -1.209 -0.470 0.015 1.00 0.00 O ATOM 251 CB PHE A 18 -2.382 -1.981 2.868 1.00 0.00 C ATOM 252 CG PHE A 18 -3.524 -2.393 1.970 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.267 -3.098 0.788 1.00 0.00 C ATOM 254 CD2 PHE A 18 -4.840 -2.069 2.320 1.00 0.00 C ATOM 255 CE1 PHE A 18 -4.325 -3.478 -0.045 1.00 0.00 C ATOM 256 CE2 PHE A 18 -5.899 -2.450 1.487 1.00 0.00 C ATOM 257 CZ PHE A 18 -5.643 -3.154 0.305 1.00 0.00 C ATOM 0 H PHE A 18 -3.486 -0.116 1.227 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.083 -0.235 3.066 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.633 -2.772 2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.742 -1.832 3.886 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.252 -3.349 0.519 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.038 -1.526 3.232 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.126 -4.021 -0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.914 -2.200 1.757 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.460 -3.447 -0.337 1.00 0.00 H new ATOM 267 N GLY A 19 0.094 -1.774 1.208 1.00 0.00 N ATOM 268 CA GLY A 19 0.942 -2.092 0.025 1.00 0.00 C ATOM 269 C GLY A 19 1.556 -3.482 0.201 1.00 0.00 C ATOM 270 O GLY A 19 1.128 -4.259 1.033 1.00 0.00 O ATOM 0 H GLY A 19 0.378 -2.223 2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.343 -2.059 -0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.729 -1.346 -0.084 1.00 0.00 H new ATOM 274 N LYS A 20 2.554 -3.806 -0.575 1.00 0.00 N ATOM 275 CA LYS A 20 3.190 -5.148 -0.446 1.00 0.00 C ATOM 276 C LYS A 20 4.570 -5.148 -1.110 1.00 0.00 C ATOM 277 O LYS A 20 4.801 -4.461 -2.085 1.00 0.00 O ATOM 278 CB LYS A 20 2.245 -6.105 -1.173 1.00 0.00 C ATOM 279 CG LYS A 20 2.294 -5.829 -2.677 1.00 0.00 C ATOM 280 CD LYS A 20 0.883 -5.925 -3.260 1.00 0.00 C ATOM 281 CE LYS A 20 0.867 -6.951 -4.395 1.00 0.00 C ATOM 282 NZ LYS A 20 -0.525 -6.915 -4.925 1.00 0.00 N ATOM 0 H LYS A 20 2.956 -3.201 -1.291 1.00 0.00 H new ATOM 0 HA LYS A 20 3.340 -5.435 0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.532 -7.137 -0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.228 -5.979 -0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.709 -4.838 -2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.951 -6.547 -3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.176 -6.216 -2.483 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.565 -4.951 -3.632 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.591 -6.695 -5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.126 -7.946 -4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.616 -7.593 -5.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.191 -7.169 -4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.741 -5.958 -5.269 1.00 0.00 H new ATOM 296 N CYS A 21 5.488 -5.912 -0.585 1.00 0.00 N ATOM 297 CA CYS A 21 6.852 -5.957 -1.184 1.00 0.00 C ATOM 298 C CYS A 21 6.879 -6.916 -2.378 1.00 0.00 C ATOM 299 O CYS A 21 6.295 -7.981 -2.343 1.00 0.00 O ATOM 300 CB CYS A 21 7.755 -6.475 -0.064 1.00 0.00 C ATOM 301 SG CYS A 21 8.691 -5.096 0.643 1.00 0.00 S ATOM 0 H CYS A 21 5.353 -6.507 0.232 1.00 0.00 H new ATOM 0 HA CYS A 21 7.172 -4.983 -1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.155 -6.955 0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.438 -7.230 -0.453 1.00 0.00 H new ATOM 306 N VAL A 22 7.553 -6.547 -3.432 1.00 0.00 N ATOM 307 CA VAL A 22 7.616 -7.438 -4.626 1.00 0.00 C ATOM 308 C VAL A 22 8.923 -7.206 -5.393 1.00 0.00 C ATOM 309 O VAL A 22 9.137 -6.161 -5.973 1.00 0.00 O ATOM 310 CB VAL A 22 6.414 -7.037 -5.483 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.225 -8.058 -6.607 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.156 -7.000 -4.613 1.00 0.00 C ATOM 0 H VAL A 22 8.063 -5.668 -3.519 1.00 0.00 H new ATOM 0 HA VAL A 22 7.590 -8.493 -4.355 1.00 0.00 H new ATOM 0 HB VAL A 22 6.588 -6.051 -5.913 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.369 -7.772 -7.218 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.120 -8.085 -7.228 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.051 -9.044 -6.177 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.300 -6.714 -5.224 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.982 -7.986 -4.183 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.289 -6.273 -3.812 1.00 0.00 H new ATOM 322 N ARG A 23 9.798 -8.175 -5.398 1.00 0.00 N ATOM 323 CA ARG A 23 11.090 -8.014 -6.126 1.00 0.00 C ATOM 324 C ARG A 23 11.889 -6.845 -5.541 1.00 0.00 C ATOM 325 O ARG A 23 11.998 -5.794 -6.142 1.00 0.00 O ATOM 326 CB ARG A 23 10.693 -7.722 -7.574 1.00 0.00 C ATOM 327 CG ARG A 23 9.643 -8.734 -8.032 1.00 0.00 C ATOM 328 CD ARG A 23 9.254 -8.449 -9.484 1.00 0.00 C ATOM 329 NE ARG A 23 8.039 -9.274 -9.727 1.00 0.00 N ATOM 330 CZ ARG A 23 7.505 -9.325 -10.917 1.00 0.00 C ATOM 331 NH1 ARG A 23 8.035 -8.652 -11.903 1.00 0.00 N ATOM 332 NH2 ARG A 23 6.439 -10.049 -11.124 1.00 0.00 N ATOM 0 H ARG A 23 9.674 -9.072 -4.929 1.00 0.00 H new ATOM 0 HA ARG A 23 11.722 -8.899 -6.046 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.297 -6.710 -7.656 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.570 -7.775 -8.220 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.036 -9.747 -7.942 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.763 -8.676 -7.391 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.049 -7.389 -9.637 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.058 -8.720 -10.168 1.00 0.00 H new ATOM 0 HE ARG A 23 7.622 -9.802 -8.960 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.868 -8.085 -11.744 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.616 -8.693 -12.832 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.023 -10.575 -10.356 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.022 -10.089 -12.054 1.00 0.00 H new ATOM 346 N GLY A 24 12.451 -7.022 -4.376 1.00 0.00 N ATOM 347 CA GLY A 24 13.245 -5.924 -3.752 1.00 0.00 C ATOM 348 C GLY A 24 12.513 -4.594 -3.934 1.00 0.00 C ATOM 349 O GLY A 24 13.120 -3.542 -3.986 1.00 0.00 O ATOM 0 H GLY A 24 12.395 -7.881 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.394 -6.127 -2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.234 -5.872 -4.208 1.00 0.00 H new ATOM 353 N SER A 25 11.213 -4.631 -4.030 1.00 0.00 N ATOM 354 CA SER A 25 10.443 -3.367 -4.208 1.00 0.00 C ATOM 355 C SER A 25 9.148 -3.423 -3.395 1.00 0.00 C ATOM 356 O SER A 25 8.992 -4.243 -2.512 1.00 0.00 O ATOM 357 CB SER A 25 10.136 -3.300 -5.703 1.00 0.00 C ATOM 358 OG SER A 25 10.993 -2.344 -6.315 1.00 0.00 O ATOM 0 H SER A 25 10.650 -5.481 -3.993 1.00 0.00 H new ATOM 0 HA SER A 25 10.996 -2.492 -3.867 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.279 -4.279 -6.160 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.093 -3.024 -5.860 1.00 0.00 H new ATOM 0 HG SER A 25 10.800 -2.299 -7.275 1.00 0.00 H new ATOM 364 N CYS A 26 8.217 -2.557 -3.686 1.00 0.00 N ATOM 365 CA CYS A 26 6.932 -2.563 -2.930 1.00 0.00 C ATOM 366 C CYS A 26 5.894 -1.694 -3.646 1.00 0.00 C ATOM 367 O CYS A 26 6.215 -0.662 -4.202 1.00 0.00 O ATOM 368 CB CYS A 26 7.274 -1.972 -1.561 1.00 0.00 C ATOM 369 SG CYS A 26 6.408 -2.900 -0.273 1.00 0.00 S ATOM 0 H CYS A 26 8.290 -1.846 -4.414 1.00 0.00 H new ATOM 0 HA CYS A 26 6.506 -3.563 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.350 -2.013 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.986 -0.921 -1.524 1.00 0.00 H new ATOM 374 N GLN A 27 4.656 -2.104 -3.637 1.00 0.00 N ATOM 375 CA GLN A 27 3.602 -1.299 -4.320 1.00 0.00 C ATOM 376 C GLN A 27 2.534 -0.862 -3.316 1.00 0.00 C ATOM 377 O GLN A 27 2.569 -1.227 -2.157 1.00 0.00 O ATOM 378 CB GLN A 27 3.001 -2.243 -5.362 1.00 0.00 C ATOM 379 CG GLN A 27 4.119 -2.828 -6.226 1.00 0.00 C ATOM 380 CD GLN A 27 4.094 -2.170 -7.607 1.00 0.00 C ATOM 381 OE1 GLN A 27 3.926 -0.972 -7.720 1.00 0.00 O ATOM 382 NE2 GLN A 27 4.256 -2.909 -8.671 1.00 0.00 N ATOM 0 H GLN A 27 4.328 -2.959 -3.188 1.00 0.00 H new ATOM 0 HA GLN A 27 4.003 -0.391 -4.771 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.452 -3.044 -4.868 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.288 -1.705 -5.987 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.085 -2.662 -5.750 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.992 -3.906 -6.323 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.397 -3.915 -8.577 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.242 -2.481 -9.597 1.00 0.00 H new ATOM 391 N CYS A 28 1.583 -0.083 -3.754 1.00 0.00 N ATOM 392 CA CYS A 28 0.509 0.378 -2.829 1.00 0.00 C ATOM 393 C CYS A 28 -0.858 -0.083 -3.344 1.00 0.00 C ATOM 394 O CYS A 28 -1.154 0.018 -4.519 1.00 0.00 O ATOM 395 CB CYS A 28 0.601 1.903 -2.843 1.00 0.00 C ATOM 396 SG CYS A 28 2.189 2.422 -2.147 1.00 0.00 S ATOM 0 H CYS A 28 1.503 0.254 -4.713 1.00 0.00 H new ATOM 0 HA CYS A 28 0.625 -0.026 -1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.501 2.274 -3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.218 2.332 -2.266 1.00 0.00 H new ATOM 401 N ARG A 29 -1.690 -0.590 -2.478 1.00 0.00 N ATOM 402 CA ARG A 29 -3.033 -1.059 -2.924 1.00 0.00 C ATOM 403 C ARG A 29 -4.137 -0.296 -2.186 1.00 0.00 C ATOM 404 O ARG A 29 -3.964 0.129 -1.060 1.00 0.00 O ATOM 405 CB ARG A 29 -3.073 -2.545 -2.559 1.00 0.00 C ATOM 406 CG ARG A 29 -2.276 -3.345 -3.591 1.00 0.00 C ATOM 407 CD ARG A 29 -3.232 -4.211 -4.415 1.00 0.00 C ATOM 408 NE ARG A 29 -3.314 -3.537 -5.741 1.00 0.00 N ATOM 409 CZ ARG A 29 -3.807 -4.173 -6.771 1.00 0.00 C ATOM 410 NH1 ARG A 29 -4.228 -5.403 -6.642 1.00 0.00 N ATOM 411 NH2 ARG A 29 -3.876 -3.578 -7.930 1.00 0.00 N ATOM 0 H ARG A 29 -1.499 -0.700 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.194 -0.894 -3.989 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.656 -2.697 -1.564 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.105 -2.896 -2.529 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.726 -2.669 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.540 -3.973 -3.090 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.857 -5.230 -4.512 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.213 -4.276 -3.943 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.985 -2.577 -5.845 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.172 -5.869 -5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.612 -5.898 -7.447 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.546 -2.618 -8.031 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.260 -4.073 -8.735 1.00 0.00 H new ATOM 425 N ARG A 30 -5.269 -0.123 -2.809 1.00 0.00 N ATOM 426 CA ARG A 30 -6.383 0.612 -2.143 1.00 0.00 C ATOM 427 C ARG A 30 -7.544 -0.346 -1.856 1.00 0.00 C ATOM 428 O ARG A 30 -7.679 -1.377 -2.483 1.00 0.00 O ATOM 429 CB ARG A 30 -6.808 1.685 -3.144 1.00 0.00 C ATOM 430 CG ARG A 30 -6.802 3.054 -2.460 1.00 0.00 C ATOM 431 CD ARG A 30 -7.190 4.134 -3.471 1.00 0.00 C ATOM 432 NE ARG A 30 -6.755 5.416 -2.848 1.00 0.00 N ATOM 433 CZ ARG A 30 -6.780 6.524 -3.541 1.00 0.00 C ATOM 434 NH1 ARG A 30 -7.186 6.515 -4.781 1.00 0.00 N ATOM 435 NH2 ARG A 30 -6.399 7.643 -2.990 1.00 0.00 N ATOM 0 H ARG A 30 -5.472 -0.458 -3.751 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.082 1.045 -1.189 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.130 1.690 -3.997 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.803 1.464 -3.529 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.501 3.057 -1.623 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.814 3.263 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.697 3.973 -4.430 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.263 4.131 -3.660 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.437 5.429 -1.879 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.486 5.641 -5.213 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.204 7.382 -5.318 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.082 7.652 -2.020 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.418 8.509 -3.529 1.00 0.00 H new