USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 ARG N :NH3+ 176:sc= -0.0903 (180deg=-0.115) USER MOD Single : A 8 MET CE :methyl -164:sc= -0.0698 (180deg=-0.503) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -126:sc= -0.859 (180deg=-2.9!) USER MOD Single : A 14 SER OG : rot 180:sc= -0.243 USER MOD Single : A 25 HIS : no HD1:sc= -0.829 K(o=-0.83,f=-2.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.112 8.534 -9.054 1.00 0.00 N ATOM 2 CA ARG A 1 3.986 7.052 -8.989 1.00 0.00 C ATOM 3 C ARG A 1 5.190 6.431 -8.262 1.00 0.00 C ATOM 4 O ARG A 1 5.334 5.219 -8.179 1.00 0.00 O ATOM 5 CB ARG A 1 3.824 6.434 -10.390 1.00 0.00 C ATOM 6 CG ARG A 1 4.996 6.786 -11.318 1.00 0.00 C ATOM 7 CD ARG A 1 4.857 6.015 -12.636 1.00 0.00 C ATOM 8 NE ARG A 1 5.882 6.512 -13.597 1.00 0.00 N ATOM 9 CZ ARG A 1 5.950 5.990 -14.792 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.862 5.521 -15.342 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.100 5.971 -15.406 1.00 0.00 N ATOM 0 H1 ARG A 1 3.323 8.926 -9.607 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.088 8.927 -8.091 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.013 8.786 -9.509 1.00 0.00 H new ATOM 0 HA ARG A 1 3.084 6.827 -8.420 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.746 5.350 -10.301 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.893 6.785 -10.835 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.010 7.859 -11.512 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.942 6.537 -10.837 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.989 4.947 -12.463 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.857 6.150 -13.048 1.00 0.00 H new ATOM 0 HE ARG A 1 6.526 7.254 -13.323 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.976 5.566 -14.839 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.898 5.110 -16.275 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.927 6.360 -14.952 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.173 5.567 -16.340 1.00 0.00 H new ATOM 27 N VAL A 2 6.043 7.268 -7.712 1.00 0.00 N ATOM 28 CA VAL A 2 7.226 6.709 -6.990 1.00 0.00 C ATOM 29 C VAL A 2 6.706 5.870 -5.806 1.00 0.00 C ATOM 30 O VAL A 2 6.051 6.377 -4.906 1.00 0.00 O ATOM 31 CB VAL A 2 8.195 7.845 -6.541 1.00 0.00 C ATOM 32 CG1 VAL A 2 7.725 8.596 -5.286 1.00 0.00 C ATOM 33 CG2 VAL A 2 9.582 7.253 -6.244 1.00 0.00 C ATOM 0 H VAL A 2 5.973 8.285 -7.732 1.00 0.00 H new ATOM 0 HA VAL A 2 7.810 6.067 -7.649 1.00 0.00 H new ATOM 0 HB VAL A 2 8.224 8.558 -7.365 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.449 9.371 -5.033 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.755 9.054 -5.478 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.638 7.896 -4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.258 8.049 -5.930 1.00 0.00 H new ATOM 0 HG22 VAL A 2 9.499 6.513 -5.448 1.00 0.00 H new ATOM 0 HG23 VAL A 2 9.974 6.777 -7.143 1.00 0.00 H new ATOM 43 N CYS A 3 6.828 4.560 -5.931 1.00 0.00 N ATOM 44 CA CYS A 3 6.365 3.626 -4.838 1.00 0.00 C ATOM 45 C CYS A 3 7.290 2.406 -4.642 1.00 0.00 C ATOM 46 O CYS A 3 7.145 1.428 -5.353 1.00 0.00 O ATOM 47 CB CYS A 3 4.995 3.011 -5.199 1.00 0.00 C ATOM 48 SG CYS A 3 4.356 1.756 -4.057 1.00 0.00 S ATOM 0 H CYS A 3 7.230 4.096 -6.746 1.00 0.00 H new ATOM 0 HA CYS A 3 6.345 4.243 -3.940 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.264 3.817 -5.266 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.070 2.565 -6.191 1.00 0.00 H new ATOM 53 N PRO A 4 8.260 2.462 -3.747 1.00 0.00 N ATOM 54 CA PRO A 4 9.146 1.285 -3.537 1.00 0.00 C ATOM 55 C PRO A 4 8.308 0.097 -3.022 1.00 0.00 C ATOM 56 O PRO A 4 7.494 0.257 -2.132 1.00 0.00 O ATOM 57 CB PRO A 4 10.190 1.780 -2.508 1.00 0.00 C ATOM 58 CG PRO A 4 10.152 3.324 -2.587 1.00 0.00 C ATOM 59 CD PRO A 4 8.708 3.677 -3.011 1.00 0.00 C ATOM 0 HA PRO A 4 9.636 0.926 -4.442 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.946 1.433 -1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.184 1.400 -2.744 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.400 3.773 -1.625 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.877 3.699 -3.310 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.074 3.881 -2.148 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.680 4.564 -3.644 1.00 0.00 H new ATOM 67 N ARG A 5 8.533 -1.079 -3.575 1.00 0.00 N ATOM 68 CA ARG A 5 7.743 -2.289 -3.128 1.00 0.00 C ATOM 69 C ARG A 5 8.286 -2.813 -1.783 1.00 0.00 C ATOM 70 O ARG A 5 9.458 -3.134 -1.688 1.00 0.00 O ATOM 71 CB ARG A 5 7.752 -3.415 -4.209 1.00 0.00 C ATOM 72 CG ARG A 5 9.053 -4.234 -4.271 1.00 0.00 C ATOM 73 CD ARG A 5 8.960 -5.239 -5.430 1.00 0.00 C ATOM 74 NE ARG A 5 8.740 -4.520 -6.721 1.00 0.00 N ATOM 75 CZ ARG A 5 8.730 -5.193 -7.843 1.00 0.00 C ATOM 76 NH1 ARG A 5 7.645 -5.832 -8.193 1.00 0.00 N ATOM 77 NH2 ARG A 5 9.799 -5.193 -8.594 1.00 0.00 N ATOM 0 H ARG A 5 9.220 -1.256 -4.308 1.00 0.00 H new ATOM 0 HA ARG A 5 6.706 -1.981 -2.991 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.921 -4.093 -4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.575 -2.964 -5.186 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.907 -3.572 -4.415 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.212 -4.760 -3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.876 -5.828 -5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.143 -5.937 -5.251 1.00 0.00 H new ATOM 0 HE ARG A 5 8.598 -3.510 -6.728 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.820 -5.802 -7.594 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.623 -6.361 -9.065 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.627 -4.673 -8.303 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.806 -5.713 -9.471 1.00 0.00 H new ATOM 91 N ILE A 6 7.480 -2.846 -0.730 1.00 0.00 N ATOM 92 CA ILE A 6 7.956 -3.353 0.591 1.00 0.00 C ATOM 93 C ILE A 6 6.818 -4.191 1.191 1.00 0.00 C ATOM 94 O ILE A 6 5.805 -3.663 1.604 1.00 0.00 O ATOM 95 CB ILE A 6 8.277 -2.147 1.509 1.00 0.00 C ATOM 96 CG1 ILE A 6 9.127 -1.103 0.762 1.00 0.00 C ATOM 97 CG2 ILE A 6 9.045 -2.622 2.762 1.00 0.00 C ATOM 98 CD1 ILE A 6 9.479 0.091 1.684 1.00 0.00 C ATOM 0 H ILE A 6 6.508 -2.538 -0.742 1.00 0.00 H new ATOM 0 HA ILE A 6 8.857 -3.958 0.487 1.00 0.00 H new ATOM 0 HB ILE A 6 7.334 -1.690 1.808 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.043 -1.568 0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.583 -0.744 -0.112 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.265 -1.766 3.400 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.435 -3.338 3.313 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.978 -3.098 2.459 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.080 0.813 1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.561 0.569 2.027 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.044 -0.268 2.544 1.00 0.00 H new ATOM 110 N LEU A 7 7.008 -5.490 1.185 1.00 0.00 N ATOM 111 CA LEU A 7 5.976 -6.425 1.744 1.00 0.00 C ATOM 112 C LEU A 7 5.405 -5.903 3.074 1.00 0.00 C ATOM 113 O LEU A 7 6.060 -6.016 4.092 1.00 0.00 O ATOM 114 CB LEU A 7 6.685 -7.773 2.018 1.00 0.00 C ATOM 115 CG LEU A 7 5.779 -8.968 2.428 1.00 0.00 C ATOM 116 CD1 LEU A 7 5.163 -8.845 3.841 1.00 0.00 C ATOM 117 CD2 LEU A 7 4.670 -9.232 1.400 1.00 0.00 C ATOM 0 H LEU A 7 7.841 -5.947 0.814 1.00 0.00 H new ATOM 0 HA LEU A 7 5.154 -6.522 1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.236 -8.056 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.420 -7.617 2.808 1.00 0.00 H new ATOM 0 HG LEU A 7 6.457 -9.821 2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.546 -9.720 4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.960 -8.782 4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.548 -7.947 3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.063 -10.075 1.729 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.041 -8.346 1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.117 -9.462 0.433 1.00 0.00 H new ATOM 129 N MET A 8 4.228 -5.312 3.070 1.00 0.00 N ATOM 130 CA MET A 8 3.650 -4.798 4.362 1.00 0.00 C ATOM 131 C MET A 8 2.110 -4.835 4.241 1.00 0.00 C ATOM 132 O MET A 8 1.586 -4.595 3.167 1.00 0.00 O ATOM 133 CB MET A 8 4.240 -3.385 4.664 1.00 0.00 C ATOM 134 CG MET A 8 3.302 -2.207 4.360 1.00 0.00 C ATOM 135 SD MET A 8 4.016 -0.549 4.490 1.00 0.00 S ATOM 136 CE MET A 8 4.504 -0.638 6.231 1.00 0.00 C ATOM 0 H MET A 8 3.650 -5.164 2.243 1.00 0.00 H new ATOM 0 HA MET A 8 3.920 -5.419 5.216 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.521 -3.343 5.716 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.155 -3.259 4.085 1.00 0.00 H new ATOM 0 HG2 MET A 8 2.914 -2.333 3.349 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.451 -2.266 5.038 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.707 0.366 6.604 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.697 -1.085 6.813 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.402 -1.249 6.327 1.00 0.00 H new ATOM 146 N GLU A 9 1.395 -5.158 5.304 1.00 0.00 N ATOM 147 CA GLU A 9 -0.099 -5.205 5.204 1.00 0.00 C ATOM 148 C GLU A 9 -0.658 -3.780 5.096 1.00 0.00 C ATOM 149 O GLU A 9 0.063 -2.831 5.335 1.00 0.00 O ATOM 150 CB GLU A 9 -0.666 -5.895 6.471 1.00 0.00 C ATOM 151 CG GLU A 9 0.056 -7.239 6.726 1.00 0.00 C ATOM 152 CD GLU A 9 1.400 -7.019 7.424 1.00 0.00 C ATOM 153 OE1 GLU A 9 1.346 -6.666 8.590 1.00 0.00 O ATOM 154 OE2 GLU A 9 2.402 -7.236 6.762 1.00 0.00 O ATOM 0 H GLU A 9 1.780 -5.387 6.221 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.390 -5.767 4.316 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.544 -5.241 7.334 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.736 -6.067 6.350 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.574 -7.883 7.339 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.215 -7.755 5.779 1.00 0.00 H new ATOM 161 N CYS A 10 -1.898 -3.626 4.679 1.00 0.00 N ATOM 162 CA CYS A 10 -2.493 -2.260 4.563 1.00 0.00 C ATOM 163 C CYS A 10 -4.018 -2.337 4.727 1.00 0.00 C ATOM 164 O CYS A 10 -4.650 -3.155 4.088 1.00 0.00 O ATOM 165 CB CYS A 10 -2.184 -1.745 3.158 1.00 0.00 C ATOM 166 SG CYS A 10 -2.787 -2.738 1.769 1.00 0.00 S ATOM 0 H CYS A 10 -2.519 -4.391 4.415 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.083 -1.605 5.331 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.602 -0.743 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.102 -1.650 3.062 1.00 0.00 H new ATOM 171 N LYS A 11 -4.583 -1.498 5.574 1.00 0.00 N ATOM 172 CA LYS A 11 -6.071 -1.491 5.806 1.00 0.00 C ATOM 173 C LYS A 11 -6.730 -0.413 4.932 1.00 0.00 C ATOM 174 O LYS A 11 -7.929 -0.427 4.730 1.00 0.00 O ATOM 175 CB LYS A 11 -6.336 -1.331 7.329 1.00 0.00 C ATOM 176 CG LYS A 11 -6.456 0.121 7.819 1.00 0.00 C ATOM 177 CD LYS A 11 -6.687 0.138 9.338 1.00 0.00 C ATOM 178 CE LYS A 11 -5.463 -0.383 10.120 1.00 0.00 C ATOM 179 NZ LYS A 11 -5.455 0.201 11.489 1.00 0.00 N ATOM 0 H LYS A 11 -4.068 -0.809 6.122 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.529 -2.433 5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.255 -1.860 7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.528 -1.818 7.876 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.549 0.674 7.573 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.281 0.620 7.310 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.914 1.155 9.658 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.557 -0.474 9.578 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.493 -1.471 10.179 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.545 -0.118 9.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.629 -0.153 12.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.406 1.238 11.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.325 -0.074 11.989 1.00 0.00 H new ATOM 193 N LYS A 12 -5.931 0.504 4.433 1.00 0.00 N ATOM 194 CA LYS A 12 -6.458 1.598 3.552 1.00 0.00 C ATOM 195 C LYS A 12 -5.304 2.235 2.769 1.00 0.00 C ATOM 196 O LYS A 12 -4.162 2.113 3.161 1.00 0.00 O ATOM 197 CB LYS A 12 -7.205 2.664 4.365 1.00 0.00 C ATOM 198 CG LYS A 12 -6.337 3.235 5.489 1.00 0.00 C ATOM 199 CD LYS A 12 -7.092 4.355 6.231 1.00 0.00 C ATOM 200 CE LYS A 12 -8.344 3.826 6.958 1.00 0.00 C ATOM 201 NZ LYS A 12 -9.509 3.799 6.030 1.00 0.00 N ATOM 0 H LYS A 12 -4.926 0.541 4.601 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.170 1.159 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.520 3.471 3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.110 2.229 4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.068 2.443 6.188 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.407 3.626 5.077 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.425 4.824 6.954 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.385 5.127 5.520 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.153 2.824 7.342 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.569 4.459 7.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.301 4.326 6.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.243 4.238 5.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.798 2.814 5.864 1.00 0.00 H new ATOM 215 N ASP A 13 -5.604 2.890 1.670 1.00 0.00 N ATOM 216 CA ASP A 13 -4.508 3.523 0.873 1.00 0.00 C ATOM 217 C ASP A 13 -3.578 4.395 1.731 1.00 0.00 C ATOM 218 O ASP A 13 -2.376 4.327 1.563 1.00 0.00 O ATOM 219 CB ASP A 13 -5.100 4.285 -0.327 1.00 0.00 C ATOM 220 CG ASP A 13 -5.724 3.296 -1.319 1.00 0.00 C ATOM 221 OD1 ASP A 13 -6.218 2.288 -0.840 1.00 0.00 O ATOM 222 OD2 ASP A 13 -5.672 3.607 -2.498 1.00 0.00 O ATOM 0 H ASP A 13 -6.546 3.011 1.297 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.871 2.728 0.485 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.854 4.993 0.017 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.320 4.865 -0.821 1.00 0.00 H new ATOM 227 N SER A 14 -4.111 5.199 2.617 1.00 0.00 N ATOM 228 CA SER A 14 -3.201 6.043 3.460 1.00 0.00 C ATOM 229 C SER A 14 -2.239 5.180 4.295 1.00 0.00 C ATOM 230 O SER A 14 -1.135 5.603 4.578 1.00 0.00 O ATOM 231 CB SER A 14 -4.021 6.925 4.414 1.00 0.00 C ATOM 232 OG SER A 14 -4.855 6.011 5.112 1.00 0.00 O ATOM 0 H SER A 14 -5.110 5.309 2.793 1.00 0.00 H new ATOM 0 HA SER A 14 -2.619 6.664 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.376 7.476 5.098 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.609 7.662 3.867 1.00 0.00 H new ATOM 0 HG SER A 14 -5.415 6.501 5.750 1.00 0.00 H new ATOM 238 N ASP A 15 -2.653 3.997 4.689 1.00 0.00 N ATOM 239 CA ASP A 15 -1.751 3.127 5.505 1.00 0.00 C ATOM 240 C ASP A 15 -0.377 2.957 4.849 1.00 0.00 C ATOM 241 O ASP A 15 0.612 2.777 5.529 1.00 0.00 O ATOM 242 CB ASP A 15 -2.377 1.730 5.688 1.00 0.00 C ATOM 243 CG ASP A 15 -1.510 0.902 6.641 1.00 0.00 C ATOM 244 OD1 ASP A 15 -0.471 0.457 6.182 1.00 0.00 O ATOM 245 OD2 ASP A 15 -1.938 0.759 7.774 1.00 0.00 O ATOM 0 H ASP A 15 -3.570 3.601 4.482 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.624 3.618 6.470 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.388 1.822 6.086 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.459 1.227 4.724 1.00 0.00 H new ATOM 250 N CYS A 16 -0.330 3.037 3.542 1.00 0.00 N ATOM 251 CA CYS A 16 0.972 2.878 2.815 1.00 0.00 C ATOM 252 C CYS A 16 1.649 4.232 2.592 1.00 0.00 C ATOM 253 O CYS A 16 1.018 5.267 2.680 1.00 0.00 O ATOM 254 CB CYS A 16 0.685 2.220 1.460 1.00 0.00 C ATOM 255 SG CYS A 16 -0.226 0.659 1.497 1.00 0.00 S ATOM 0 H CYS A 16 -1.139 3.206 2.944 1.00 0.00 H new ATOM 0 HA CYS A 16 1.644 2.262 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.124 2.928 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.636 2.048 0.956 1.00 0.00 H new ATOM 260 N LEU A 17 2.930 4.199 2.306 1.00 0.00 N ATOM 261 CA LEU A 17 3.713 5.453 2.064 1.00 0.00 C ATOM 262 C LEU A 17 3.872 5.750 0.569 1.00 0.00 C ATOM 263 O LEU A 17 3.508 4.964 -0.290 1.00 0.00 O ATOM 264 CB LEU A 17 5.094 5.277 2.745 1.00 0.00 C ATOM 265 CG LEU A 17 5.737 3.899 2.496 1.00 0.00 C ATOM 266 CD1 LEU A 17 5.978 3.643 0.993 1.00 0.00 C ATOM 267 CD2 LEU A 17 7.085 3.870 3.241 1.00 0.00 C ATOM 0 H LEU A 17 3.475 3.340 2.229 1.00 0.00 H new ATOM 0 HA LEU A 17 3.181 6.306 2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.769 6.053 2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.981 5.427 3.819 1.00 0.00 H new ATOM 0 HG LEU A 17 5.064 3.121 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.432 2.661 0.859 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.027 3.678 0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.645 4.408 0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.567 2.905 3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.729 4.663 2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.915 4.022 4.307 1.00 0.00 H new ATOM 279 N ALA A 18 4.302 6.949 0.288 1.00 0.00 N ATOM 280 CA ALA A 18 4.504 7.345 -1.129 1.00 0.00 C ATOM 281 C ALA A 18 3.194 7.196 -1.922 1.00 0.00 C ATOM 282 O ALA A 18 2.143 7.082 -1.322 1.00 0.00 O ATOM 283 CB ALA A 18 5.677 6.495 -1.650 1.00 0.00 C ATOM 0 H ALA A 18 4.521 7.668 0.978 1.00 0.00 H new ATOM 0 HA ALA A 18 4.763 8.397 -1.244 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.872 6.744 -2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.567 6.700 -1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.423 5.438 -1.571 1.00 0.00 H new ATOM 289 N GLU A 19 3.240 7.182 -3.233 1.00 0.00 N ATOM 290 CA GLU A 19 1.987 7.055 -4.036 1.00 0.00 C ATOM 291 C GLU A 19 1.558 5.582 -4.106 1.00 0.00 C ATOM 292 O GLU A 19 0.928 5.159 -5.052 1.00 0.00 O ATOM 293 CB GLU A 19 2.330 7.599 -5.438 1.00 0.00 C ATOM 294 CG GLU A 19 1.068 7.981 -6.227 1.00 0.00 C ATOM 295 CD GLU A 19 0.416 9.230 -5.622 1.00 0.00 C ATOM 296 OE1 GLU A 19 0.865 10.303 -5.988 1.00 0.00 O ATOM 297 OE2 GLU A 19 -0.496 9.038 -4.834 1.00 0.00 O ATOM 0 H GLU A 19 4.097 7.254 -3.782 1.00 0.00 H new ATOM 0 HA GLU A 19 1.158 7.608 -3.594 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.976 8.472 -5.341 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.891 6.847 -5.992 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.326 8.167 -7.270 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.360 7.152 -6.216 1.00 0.00 H new ATOM 304 N CYS A 20 1.924 4.814 -3.110 1.00 0.00 N ATOM 305 CA CYS A 20 1.539 3.368 -3.120 1.00 0.00 C ATOM 306 C CYS A 20 0.031 3.236 -2.832 1.00 0.00 C ATOM 307 O CYS A 20 -0.559 4.188 -2.359 1.00 0.00 O ATOM 308 CB CYS A 20 2.356 2.668 -2.021 1.00 0.00 C ATOM 309 SG CYS A 20 4.148 2.682 -2.269 1.00 0.00 S ATOM 0 H CYS A 20 2.465 5.119 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 20 1.742 2.914 -4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.133 3.144 -1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.023 1.633 -1.947 1.00 0.00 H new ATOM 314 N VAL A 21 -0.579 2.092 -3.100 1.00 0.00 N ATOM 315 CA VAL A 21 -2.046 1.911 -2.837 1.00 0.00 C ATOM 316 C VAL A 21 -2.255 0.527 -2.224 1.00 0.00 C ATOM 317 O VAL A 21 -1.395 -0.324 -2.324 1.00 0.00 O ATOM 318 CB VAL A 21 -2.869 2.047 -4.132 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.728 3.487 -4.635 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.434 1.069 -5.237 1.00 0.00 C ATOM 0 H VAL A 21 -0.114 1.273 -3.493 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.387 2.687 -2.152 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.905 1.801 -3.897 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.303 3.610 -5.553 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.103 4.175 -3.878 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.678 3.702 -4.833 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.055 1.219 -6.120 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.390 1.250 -5.492 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.549 0.045 -4.882 1.00 0.00 H new ATOM 330 N CYS A 22 -3.401 0.313 -1.625 1.00 0.00 N ATOM 331 CA CYS A 22 -3.696 -1.017 -0.987 1.00 0.00 C ATOM 332 C CYS A 22 -4.464 -1.902 -1.981 1.00 0.00 C ATOM 333 O CYS A 22 -5.597 -1.600 -2.301 1.00 0.00 O ATOM 334 CB CYS A 22 -4.554 -0.781 0.275 1.00 0.00 C ATOM 335 SG CYS A 22 -4.696 -2.152 1.448 1.00 0.00 S ATOM 0 H CYS A 22 -4.150 1.002 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.766 -1.516 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.143 0.077 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.559 -0.506 -0.046 1.00 0.00 H new ATOM 340 N LEU A 23 -3.877 -2.984 -2.450 1.00 0.00 N ATOM 341 CA LEU A 23 -4.604 -3.857 -3.426 1.00 0.00 C ATOM 342 C LEU A 23 -5.543 -4.784 -2.646 1.00 0.00 C ATOM 343 O LEU A 23 -5.511 -4.804 -1.430 1.00 0.00 O ATOM 344 CB LEU A 23 -3.589 -4.678 -4.256 1.00 0.00 C ATOM 345 CG LEU A 23 -2.582 -3.800 -5.063 1.00 0.00 C ATOM 346 CD1 LEU A 23 -1.332 -4.636 -5.407 1.00 0.00 C ATOM 347 CD2 LEU A 23 -3.182 -3.299 -6.391 1.00 0.00 C ATOM 0 H LEU A 23 -2.938 -3.295 -2.201 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.188 -3.247 -4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.031 -5.333 -3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.134 -5.320 -4.948 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.335 -2.942 -4.438 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.628 -4.023 -5.971 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.859 -4.979 -4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.624 -5.498 -6.007 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.445 -2.693 -6.917 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.459 -4.152 -7.010 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.067 -2.697 -6.186 1.00 0.00 H new ATOM 359 N GLU A 24 -6.354 -5.534 -3.351 1.00 0.00 N ATOM 360 CA GLU A 24 -7.314 -6.461 -2.645 1.00 0.00 C ATOM 361 C GLU A 24 -6.610 -7.531 -1.795 1.00 0.00 C ATOM 362 O GLU A 24 -7.126 -7.889 -0.757 1.00 0.00 O ATOM 363 CB GLU A 24 -8.319 -7.111 -3.648 1.00 0.00 C ATOM 364 CG GLU A 24 -9.477 -7.743 -2.869 1.00 0.00 C ATOM 365 CD GLU A 24 -10.484 -8.329 -3.858 1.00 0.00 C ATOM 366 OE1 GLU A 24 -10.756 -7.634 -4.823 1.00 0.00 O ATOM 367 OE2 GLU A 24 -10.914 -9.439 -3.595 1.00 0.00 O ATOM 0 H GLU A 24 -6.399 -5.551 -4.370 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.876 -5.838 -1.949 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.699 -6.358 -4.339 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.813 -7.868 -4.248 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.103 -8.523 -2.206 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.959 -6.995 -2.240 1.00 0.00 H new ATOM 374 N HIS A 25 -5.477 -8.034 -2.211 1.00 0.00 N ATOM 375 CA HIS A 25 -4.790 -9.066 -1.381 1.00 0.00 C ATOM 376 C HIS A 25 -4.514 -8.543 0.032 1.00 0.00 C ATOM 377 O HIS A 25 -4.152 -9.289 0.923 1.00 0.00 O ATOM 378 CB HIS A 25 -3.461 -9.459 -2.048 1.00 0.00 C ATOM 379 CG HIS A 25 -3.744 -9.987 -3.460 1.00 0.00 C ATOM 380 ND1 HIS A 25 -4.923 -10.019 -3.969 1.00 0.00 N ATOM 381 CD2 HIS A 25 -2.962 -10.739 -4.316 1.00 0.00 C ATOM 382 CE1 HIS A 25 -4.909 -10.765 -5.025 1.00 0.00 C ATOM 383 NE2 HIS A 25 -3.712 -11.234 -5.286 1.00 0.00 N ATOM 0 H HIS A 25 -5.003 -7.779 -3.078 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.443 -9.936 -1.305 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.795 -8.597 -2.095 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.954 -10.221 -1.456 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.899 -10.898 -4.209 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.783 -10.978 -5.623 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.427 -11.839 -6.056 1.00 0.00 H new ATOM 391 N GLY A 26 -4.738 -7.269 0.226 1.00 0.00 N ATOM 392 CA GLY A 26 -4.504 -6.638 1.567 1.00 0.00 C ATOM 393 C GLY A 26 -3.050 -6.207 1.838 1.00 0.00 C ATOM 394 O GLY A 26 -2.656 -6.144 2.986 1.00 0.00 O ATOM 0 H GLY A 26 -5.077 -6.629 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.149 -5.764 1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.809 -7.342 2.341 1.00 0.00 H new ATOM 398 N TYR A 27 -2.280 -5.907 0.813 1.00 0.00 N ATOM 399 CA TYR A 27 -0.855 -5.470 0.998 1.00 0.00 C ATOM 400 C TYR A 27 -0.600 -4.259 0.086 1.00 0.00 C ATOM 401 O TYR A 27 -1.305 -4.074 -0.887 1.00 0.00 O ATOM 402 CB TYR A 27 0.102 -6.607 0.575 1.00 0.00 C ATOM 403 CG TYR A 27 -0.042 -7.840 1.511 1.00 0.00 C ATOM 404 CD1 TYR A 27 -1.116 -8.711 1.265 1.00 0.00 C ATOM 405 CD2 TYR A 27 0.910 -8.226 2.494 1.00 0.00 C ATOM 406 CE1 TYR A 27 -1.236 -9.932 1.938 1.00 0.00 C ATOM 407 CE2 TYR A 27 0.783 -9.450 3.163 1.00 0.00 C ATOM 408 CZ TYR A 27 -0.288 -10.311 2.892 1.00 0.00 C ATOM 409 OH TYR A 27 -0.389 -11.533 3.539 1.00 0.00 O ATOM 0 H TYR A 27 -2.585 -5.948 -0.159 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.682 -5.217 2.044 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.110 -6.901 -0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.131 -6.248 0.598 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.866 -8.432 0.540 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.737 -7.571 2.726 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.067 -10.586 1.719 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.521 -9.734 3.898 1.00 0.00 H new ATOM 0 HH TYR A 27 0.355 -11.632 4.169 1.00 0.00 H new ATOM 419 N CYS A 28 0.361 -3.427 0.423 1.00 0.00 N ATOM 420 CA CYS A 28 0.644 -2.235 -0.447 1.00 0.00 C ATOM 421 C CYS A 28 1.260 -2.717 -1.770 1.00 0.00 C ATOM 422 O CYS A 28 1.941 -3.724 -1.770 1.00 0.00 O ATOM 423 CB CYS A 28 1.681 -1.327 0.270 1.00 0.00 C ATOM 424 SG CYS A 28 1.214 -0.697 1.898 1.00 0.00 S ATOM 0 H CYS A 28 0.953 -3.518 1.249 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.279 -1.687 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.610 -1.888 0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.894 -0.476 -0.377 1.00 0.00 H new ATOM 429 N GLY A 29 1.023 -2.045 -2.880 1.00 0.00 N ATOM 430 CA GLY A 29 1.648 -2.544 -4.153 1.00 0.00 C ATOM 431 C GLY A 29 1.264 -1.669 -5.348 1.00 0.00 C ATOM 432 O GLY A 29 0.624 -0.657 -5.107 1.00 0.00 O ATOM 433 OXT GLY A 29 1.642 -2.058 -6.444 1.00 0.00 O ATOM 0 H GLY A 29 0.448 -1.206 -2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.733 -2.559 -4.045 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.332 -3.571 -4.336 1.00 0.00 H new TER 437 GLY A 29