USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 235 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 GLU N :NH3+ 180:sc= -0.0532 (180deg=-0.0532) USER MOD Single : A 3 THR OG1 : rot -31:sc= 0.0545 USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.46! USER MOD Single : A 9 THR OG1 : rot 170:sc= -3.07! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -12! C(o=-12!,f=-11!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -52:sc= -0.375! USER MOD Single : A 29 THR OG1 : rot 130:sc= 0.125 USER MOD Single : A 31 MET CE :methyl 135:sc= -0.0902 (180deg=-0.982) USER MOD Single : A 35 GLN : amide:sc= -1.78 K(o=-1.8,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.059 5.816 4.001 1.00 15.00 N ATOM 2 CA GLU A 1 4.366 4.517 4.667 1.00 15.00 C ATOM 3 C GLU A 1 3.287 3.482 4.334 1.00 15.00 C ATOM 4 O GLU A 1 2.261 3.800 3.765 1.00 15.00 O ATOM 5 CB GLU A 1 4.368 4.831 6.166 1.00 15.00 C ATOM 6 CG GLU A 1 2.961 5.238 6.610 1.00 15.00 C ATOM 7 CD GLU A 1 2.840 6.763 6.586 1.00 15.00 C ATOM 8 OE1 GLU A 1 2.758 7.313 5.500 1.00 15.00 O ATOM 9 OE2 GLU A 1 2.829 7.353 7.653 1.00 15.00 O ATOM 0 H1 GLU A 1 4.798 6.509 4.235 1.00 15.00 H new ATOM 0 H2 GLU A 1 4.027 5.679 2.971 1.00 15.00 H new ATOM 0 H3 GLU A 1 3.138 6.167 4.333 1.00 15.00 H new ATOM 0 HA GLU A 1 5.317 4.098 4.338 1.00 15.00 H new ATOM 0 HB2 GLU A 1 4.700 3.959 6.730 1.00 15.00 H new ATOM 0 HB3 GLU A 1 5.073 5.635 6.378 1.00 15.00 H new ATOM 0 HG2 GLU A 1 2.217 4.793 5.950 1.00 15.00 H new ATOM 0 HG3 GLU A 1 2.762 4.862 7.614 1.00 15.00 H new ATOM 18 N VAL A 2 3.513 2.244 4.682 1.00 15.00 N ATOM 19 CA VAL A 2 2.501 1.190 4.383 1.00 15.00 C ATOM 20 C VAL A 2 2.397 0.205 5.552 1.00 15.00 C ATOM 21 O VAL A 2 2.921 -0.890 5.499 1.00 15.00 O ATOM 22 CB VAL A 2 3.022 0.486 3.130 1.00 15.00 C ATOM 23 CG1 VAL A 2 4.337 -0.222 3.452 1.00 15.00 C ATOM 24 CG2 VAL A 2 2.000 -0.549 2.664 1.00 15.00 C ATOM 0 H VAL A 2 4.353 1.917 5.160 1.00 15.00 H new ATOM 0 HA VAL A 2 1.505 1.605 4.232 1.00 15.00 H new ATOM 0 HB VAL A 2 3.184 1.224 2.344 1.00 15.00 H new ATOM 0 HG11 VAL A 2 4.708 -0.724 2.559 1.00 15.00 H new ATOM 0 HG12 VAL A 2 5.071 0.510 3.789 1.00 15.00 H new ATOM 0 HG13 VAL A 2 4.171 -0.958 4.239 1.00 15.00 H new ATOM 0 HG21 VAL A 2 2.372 -1.051 1.771 1.00 15.00 H new ATOM 0 HG22 VAL A 2 1.841 -1.284 3.453 1.00 15.00 H new ATOM 0 HG23 VAL A 2 1.057 -0.052 2.435 1.00 15.00 H new ATOM 34 N THR A 3 1.724 0.584 6.605 1.00 15.00 N ATOM 35 CA THR A 3 1.586 -0.334 7.772 1.00 15.00 C ATOM 36 C THR A 3 0.606 -1.464 7.441 1.00 15.00 C ATOM 37 O THR A 3 0.421 -2.386 8.211 1.00 15.00 O ATOM 38 CB THR A 3 1.039 0.540 8.903 1.00 15.00 C ATOM 39 OG1 THR A 3 1.145 -0.163 10.133 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.428 0.875 8.630 1.00 15.00 C ATOM 0 H THR A 3 1.264 1.489 6.707 1.00 15.00 H new ATOM 0 HA THR A 3 2.532 -0.803 8.043 1.00 15.00 H new ATOM 0 HB THR A 3 1.614 1.464 8.959 1.00 15.00 H new ATOM 0 HG1 THR A 3 1.051 -1.125 9.969 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.815 1.497 9.437 1.00 15.00 H new ATOM 0 HG22 THR A 3 -0.509 1.413 7.686 1.00 15.00 H new ATOM 0 HG23 THR A 3 -1.007 -0.047 8.573 1.00 15.00 H new ATOM 48 N CYS A 4 -0.020 -1.398 6.298 1.00 15.00 N ATOM 49 CA CYS A 4 -0.989 -2.463 5.906 1.00 15.00 C ATOM 50 C CYS A 4 -0.412 -3.849 6.230 1.00 15.00 C ATOM 51 O CYS A 4 0.752 -3.991 6.548 1.00 15.00 O ATOM 52 CB CYS A 4 -1.185 -2.253 4.392 1.00 15.00 C ATOM 53 SG CYS A 4 -1.479 -3.826 3.537 1.00 15.00 S ATOM 0 H CYS A 4 0.098 -0.649 5.615 1.00 15.00 H new ATOM 0 HA CYS A 4 -1.936 -2.408 6.443 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -2.027 -1.582 4.222 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -0.303 -1.769 3.973 1.00 15.00 H new ATOM 58 N GLU A 5 -1.225 -4.869 6.148 1.00 15.00 N ATOM 59 CA GLU A 5 -0.737 -6.247 6.446 1.00 15.00 C ATOM 60 C GLU A 5 -0.311 -6.945 5.152 1.00 15.00 C ATOM 61 O GLU A 5 -0.872 -6.706 4.103 1.00 15.00 O ATOM 62 CB GLU A 5 -1.935 -6.963 7.073 1.00 15.00 C ATOM 63 CG GLU A 5 -1.736 -7.064 8.587 1.00 15.00 C ATOM 64 CD GLU A 5 -2.174 -8.448 9.072 1.00 15.00 C ATOM 65 OE1 GLU A 5 -1.955 -9.405 8.349 1.00 15.00 O ATOM 66 OE2 GLU A 5 -2.722 -8.526 10.159 1.00 15.00 O ATOM 0 H GLU A 5 -2.209 -4.807 5.887 1.00 15.00 H new ATOM 0 HA GLU A 5 0.129 -6.247 7.108 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -2.853 -6.419 6.852 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -2.043 -7.959 6.643 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -0.689 -6.894 8.838 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -2.315 -6.291 9.092 1.00 15.00 H new ATOM 73 N PRO A 6 0.678 -7.787 5.273 1.00 15.00 N ATOM 74 CA PRO A 6 1.204 -8.528 4.096 1.00 15.00 C ATOM 75 C PRO A 6 0.185 -9.559 3.600 1.00 15.00 C ATOM 76 O PRO A 6 -0.147 -10.501 4.292 1.00 15.00 O ATOM 77 CB PRO A 6 2.456 -9.214 4.639 1.00 15.00 C ATOM 78 CG PRO A 6 2.221 -9.326 6.111 1.00 15.00 C ATOM 79 CD PRO A 6 1.391 -8.133 6.506 1.00 15.00 C ATOM 0 HA PRO A 6 1.410 -7.882 3.243 1.00 15.00 H new ATOM 0 HB2 PRO A 6 2.598 -10.195 4.185 1.00 15.00 H new ATOM 0 HB3 PRO A 6 3.351 -8.631 4.424 1.00 15.00 H new ATOM 0 HG2 PRO A 6 1.703 -10.255 6.351 1.00 15.00 H new ATOM 0 HG3 PRO A 6 3.166 -9.338 6.654 1.00 15.00 H new ATOM 0 HD2 PRO A 6 0.701 -8.375 7.314 1.00 15.00 H new ATOM 0 HD3 PRO A 6 2.014 -7.309 6.854 1.00 15.00 H new ATOM 87 N GLY A 7 -0.308 -9.390 2.402 1.00 15.00 N ATOM 88 CA GLY A 7 -1.298 -10.363 1.858 1.00 15.00 C ATOM 89 C GLY A 7 -2.535 -9.619 1.348 1.00 15.00 C ATOM 90 O GLY A 7 -3.640 -10.119 1.417 1.00 15.00 O ATOM 0 H GLY A 7 -0.068 -8.620 1.777 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -0.849 -10.937 1.048 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -1.585 -11.075 2.632 1.00 15.00 H new ATOM 94 N THR A 8 -2.361 -8.430 0.833 1.00 15.00 N ATOM 95 CA THR A 8 -3.534 -7.663 0.317 1.00 15.00 C ATOM 96 C THR A 8 -3.075 -6.458 -0.507 1.00 15.00 C ATOM 97 O THR A 8 -1.939 -6.034 -0.433 1.00 15.00 O ATOM 98 CB THR A 8 -4.288 -7.182 1.560 1.00 15.00 C ATOM 99 OG1 THR A 8 -3.827 -7.884 2.704 1.00 15.00 O ATOM 100 CG2 THR A 8 -5.787 -7.428 1.375 1.00 15.00 C ATOM 0 H THR A 8 -1.461 -7.958 0.747 1.00 15.00 H new ATOM 0 HA THR A 8 -4.156 -8.280 -0.332 1.00 15.00 H new ATOM 0 HB THR A 8 -4.109 -6.116 1.699 1.00 15.00 H new ATOM 0 HG1 THR A 8 -4.311 -7.572 3.497 1.00 15.00 H new ATOM 0 HG21 THR A 8 -6.324 -7.086 2.260 1.00 15.00 H new ATOM 0 HG22 THR A 8 -6.141 -6.880 0.501 1.00 15.00 H new ATOM 0 HG23 THR A 8 -5.966 -8.494 1.232 1.00 15.00 H new ATOM 108 N THR A 9 -3.963 -5.895 -1.278 1.00 15.00 N ATOM 109 CA THR A 9 -3.609 -4.701 -2.098 1.00 15.00 C ATOM 110 C THR A 9 -4.569 -3.560 -1.751 1.00 15.00 C ATOM 111 O THR A 9 -5.646 -3.789 -1.237 1.00 15.00 O ATOM 112 CB THR A 9 -3.796 -5.143 -3.552 1.00 15.00 C ATOM 113 OG1 THR A 9 -3.213 -4.179 -4.419 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.288 -5.271 -3.861 1.00 15.00 C ATOM 0 H THR A 9 -4.927 -6.213 -1.376 1.00 15.00 H new ATOM 0 HA THR A 9 -2.594 -4.347 -1.920 1.00 15.00 H new ATOM 0 HB THR A 9 -3.311 -6.108 -3.702 1.00 15.00 H new ATOM 0 HG1 THR A 9 -3.187 -4.533 -5.332 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.419 -5.586 -4.896 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.735 -6.011 -3.197 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.775 -4.307 -3.710 1.00 15.00 H new ATOM 122 N PHE A 10 -4.202 -2.337 -2.017 1.00 15.00 N ATOM 123 CA PHE A 10 -5.122 -1.212 -1.679 1.00 15.00 C ATOM 124 C PHE A 10 -4.657 0.090 -2.334 1.00 15.00 C ATOM 125 O PHE A 10 -3.478 0.368 -2.426 1.00 15.00 O ATOM 126 CB PHE A 10 -5.059 -1.094 -0.158 1.00 15.00 C ATOM 127 CG PHE A 10 -3.623 -0.915 0.273 1.00 15.00 C ATOM 128 CD1 PHE A 10 -2.826 -2.034 0.548 1.00 15.00 C ATOM 129 CD2 PHE A 10 -3.088 0.370 0.395 1.00 15.00 C ATOM 130 CE1 PHE A 10 -1.493 -1.863 0.945 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.757 0.543 0.792 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.959 -0.574 1.066 1.00 15.00 C ATOM 0 H PHE A 10 -3.317 -2.069 -2.448 1.00 15.00 H new ATOM 0 HA PHE A 10 -6.135 -1.396 -2.038 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -5.659 -0.248 0.177 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -5.480 -1.986 0.305 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -3.239 -3.028 0.454 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.703 1.232 0.182 1.00 15.00 H new ATOM 0 HE1 PHE A 10 -0.878 -2.725 1.158 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.346 1.537 0.887 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.069 -0.442 1.371 1.00 15.00 H new ATOM 142 N LYS A 11 -5.585 0.892 -2.779 1.00 15.00 N ATOM 143 CA LYS A 11 -5.219 2.187 -3.424 1.00 15.00 C ATOM 144 C LYS A 11 -4.921 3.242 -2.357 1.00 15.00 C ATOM 145 O LYS A 11 -5.811 3.732 -1.690 1.00 15.00 O ATOM 146 CB LYS A 11 -6.451 2.584 -4.240 1.00 15.00 C ATOM 147 CG LYS A 11 -6.281 4.013 -4.760 1.00 15.00 C ATOM 148 CD LYS A 11 -7.303 4.928 -4.082 1.00 15.00 C ATOM 149 CE LYS A 11 -8.695 4.657 -4.658 1.00 15.00 C ATOM 150 NZ LYS A 11 -9.613 5.508 -3.852 1.00 15.00 N ATOM 0 H LYS A 11 -6.586 0.706 -2.724 1.00 15.00 H new ATOM 0 HA LYS A 11 -4.327 2.102 -4.045 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -6.585 1.896 -5.075 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -7.347 2.515 -3.623 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -5.270 4.367 -4.558 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -6.417 4.036 -5.841 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -7.304 4.755 -3.006 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -7.031 5.972 -4.237 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -8.743 4.916 -5.716 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -8.959 3.603 -4.576 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -10.589 5.379 -4.186 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -9.551 5.234 -2.851 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -9.341 6.507 -3.955 1.00 15.00 H new ATOM 164 N ASP A 12 -3.677 3.596 -2.188 1.00 15.00 N ATOM 165 CA ASP A 12 -3.327 4.617 -1.161 1.00 15.00 C ATOM 166 C ASP A 12 -2.364 5.651 -1.748 1.00 15.00 C ATOM 167 O ASP A 12 -1.615 5.369 -2.661 1.00 15.00 O ATOM 168 CB ASP A 12 -2.649 3.833 -0.037 1.00 15.00 C ATOM 169 CG ASP A 12 -3.298 4.194 1.300 1.00 15.00 C ATOM 170 OD1 ASP A 12 -3.459 5.375 1.557 1.00 15.00 O ATOM 171 OD2 ASP A 12 -3.621 3.283 2.045 1.00 15.00 O ATOM 0 H ASP A 12 -2.888 3.223 -2.716 1.00 15.00 H new ATOM 0 HA ASP A 12 -4.202 5.163 -0.808 1.00 15.00 H new ATOM 0 HB2 ASP A 12 -2.740 2.762 -0.220 1.00 15.00 H new ATOM 0 HB3 ASP A 12 -1.584 4.063 -0.010 1.00 15.00 H new ATOM 176 N LYS A 13 -2.380 6.843 -1.223 1.00 15.00 N ATOM 177 CA LYS A 13 -1.466 7.906 -1.735 1.00 15.00 C ATOM 178 C LYS A 13 -1.803 8.261 -3.188 1.00 15.00 C ATOM 179 O LYS A 13 -2.423 9.272 -3.455 1.00 15.00 O ATOM 180 CB LYS A 13 -0.056 7.313 -1.627 1.00 15.00 C ATOM 181 CG LYS A 13 0.145 6.702 -0.237 1.00 15.00 C ATOM 182 CD LYS A 13 1.035 7.623 0.598 1.00 15.00 C ATOM 183 CE LYS A 13 0.325 8.962 0.806 1.00 15.00 C ATOM 184 NZ LYS A 13 1.277 9.782 1.604 1.00 15.00 N ATOM 0 H LYS A 13 -2.989 7.130 -0.457 1.00 15.00 H new ATOM 0 HA LYS A 13 -1.559 8.831 -1.166 1.00 15.00 H new ATOM 0 HB2 LYS A 13 0.088 6.551 -2.393 1.00 15.00 H new ATOM 0 HB3 LYS A 13 0.689 8.088 -1.805 1.00 15.00 H new ATOM 0 HG2 LYS A 13 -0.818 6.565 0.255 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.602 5.716 -0.323 1.00 15.00 H new ATOM 0 HD2 LYS A 13 1.254 7.161 1.561 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.989 7.779 0.095 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.095 9.439 -0.147 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.620 8.830 1.333 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.860 10.717 1.788 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.472 9.306 2.508 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.165 9.896 1.075 1.00 15.00 H new ATOM 198 N CYS A 14 -1.394 7.457 -4.135 1.00 15.00 N ATOM 199 CA CYS A 14 -1.690 7.784 -5.559 1.00 15.00 C ATOM 200 C CYS A 14 -1.986 6.523 -6.373 1.00 15.00 C ATOM 201 O CYS A 14 -2.200 6.591 -7.567 1.00 15.00 O ATOM 202 CB CYS A 14 -0.411 8.428 -6.075 1.00 15.00 C ATOM 203 SG CYS A 14 0.993 7.344 -5.699 1.00 15.00 S ATOM 0 H CYS A 14 -0.871 6.594 -3.984 1.00 15.00 H new ATOM 0 HA CYS A 14 -2.566 8.427 -5.646 1.00 15.00 H new ATOM 0 HB2 CYS A 14 -0.481 8.594 -7.150 1.00 15.00 H new ATOM 0 HB3 CYS A 14 -0.268 9.404 -5.611 1.00 15.00 H new ATOM 208 N ASN A 15 -1.982 5.372 -5.761 1.00 15.00 N ATOM 209 CA ASN A 15 -2.246 4.135 -6.549 1.00 15.00 C ATOM 210 C ASN A 15 -2.291 2.905 -5.634 1.00 15.00 C ATOM 211 O ASN A 15 -2.076 2.996 -4.442 1.00 15.00 O ATOM 212 CB ASN A 15 -1.065 4.054 -7.517 1.00 15.00 C ATOM 213 CG ASN A 15 0.238 4.262 -6.745 1.00 15.00 C ATOM 214 OD1 ASN A 15 0.373 3.809 -5.627 1.00 15.00 O ATOM 215 ND2 ASN A 15 1.211 4.934 -7.298 1.00 15.00 N ATOM 0 H ASN A 15 -1.810 5.234 -4.765 1.00 15.00 H new ATOM 0 HA ASN A 15 -3.207 4.161 -7.063 1.00 15.00 H new ATOM 0 HB2 ASN A 15 -1.055 3.085 -8.015 1.00 15.00 H new ATOM 0 HB3 ASN A 15 -1.165 4.811 -8.295 1.00 15.00 H new ATOM 0 HD21 ASN A 15 2.084 5.078 -6.791 1.00 15.00 H new ATOM 0 HD22 ASN A 15 1.098 5.315 -8.237 1.00 15.00 H new ATOM 222 N THR A 16 -2.576 1.756 -6.189 1.00 15.00 N ATOM 223 CA THR A 16 -2.644 0.517 -5.359 1.00 15.00 C ATOM 224 C THR A 16 -1.237 0.008 -5.038 1.00 15.00 C ATOM 225 O THR A 16 -0.361 0.004 -5.879 1.00 15.00 O ATOM 226 CB THR A 16 -3.396 -0.496 -6.222 1.00 15.00 C ATOM 227 OG1 THR A 16 -4.731 -0.046 -6.425 1.00 15.00 O ATOM 228 CG2 THR A 16 -3.406 -1.858 -5.521 1.00 15.00 C ATOM 0 H THR A 16 -2.765 1.622 -7.182 1.00 15.00 H new ATOM 0 HA THR A 16 -3.140 0.690 -4.404 1.00 15.00 H new ATOM 0 HB THR A 16 -2.899 -0.594 -7.187 1.00 15.00 H new ATOM 0 HG1 THR A 16 -5.214 -0.694 -6.980 1.00 15.00 H new ATOM 0 HG21 THR A 16 -3.942 -2.580 -6.137 1.00 15.00 H new ATOM 0 HG22 THR A 16 -2.381 -2.198 -5.372 1.00 15.00 H new ATOM 0 HG23 THR A 16 -3.902 -1.766 -4.555 1.00 15.00 H new ATOM 236 N CYS A 17 -1.016 -0.425 -3.825 1.00 15.00 N ATOM 237 CA CYS A 17 0.334 -0.936 -3.453 1.00 15.00 C ATOM 238 C CYS A 17 0.216 -2.323 -2.816 1.00 15.00 C ATOM 239 O CYS A 17 0.084 -2.459 -1.616 1.00 15.00 O ATOM 240 CB CYS A 17 0.881 0.076 -2.447 1.00 15.00 C ATOM 241 SG CYS A 17 2.486 0.683 -3.024 1.00 15.00 S ATOM 0 H CYS A 17 -1.710 -0.447 -3.078 1.00 15.00 H new ATOM 0 HA CYS A 17 0.989 -1.040 -4.318 1.00 15.00 H new ATOM 0 HB2 CYS A 17 0.184 0.907 -2.334 1.00 15.00 H new ATOM 0 HB3 CYS A 17 0.986 -0.388 -1.466 1.00 15.00 H new ATOM 246 N ARG A 18 0.269 -3.351 -3.614 1.00 15.00 N ATOM 247 CA ARG A 18 0.164 -4.733 -3.067 1.00 15.00 C ATOM 248 C ARG A 18 1.026 -4.879 -1.817 1.00 15.00 C ATOM 249 O ARG A 18 2.239 -4.909 -1.885 1.00 15.00 O ATOM 250 CB ARG A 18 0.689 -5.633 -4.182 1.00 15.00 C ATOM 251 CG ARG A 18 0.745 -7.080 -3.691 1.00 15.00 C ATOM 252 CD ARG A 18 -0.661 -7.685 -3.710 1.00 15.00 C ATOM 253 NE ARG A 18 -0.453 -9.141 -3.478 1.00 15.00 N ATOM 254 CZ ARG A 18 -1.093 -10.017 -4.204 1.00 15.00 C ATOM 255 NH1 ARG A 18 -2.317 -10.349 -3.898 1.00 15.00 N ATOM 256 NH2 ARG A 18 -0.507 -10.562 -5.235 1.00 15.00 N ATOM 0 H ARG A 18 0.381 -3.294 -4.626 1.00 15.00 H new ATOM 0 HA ARG A 18 -0.856 -4.985 -2.777 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.042 -5.560 -5.057 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.681 -5.305 -4.491 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.412 -7.664 -4.326 1.00 15.00 H new ATOM 0 HG3 ARG A 18 1.154 -7.116 -2.681 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -1.290 -7.247 -2.935 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -1.157 -7.503 -4.664 1.00 15.00 H new ATOM 0 HE ARG A 18 0.190 -9.454 -2.751 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -2.774 -9.924 -3.091 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -2.817 -11.034 -4.466 1.00 15.00 H new ATOM 0 HH21 ARG A 18 0.451 -10.303 -5.473 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -1.007 -11.247 -5.803 1.00 15.00 H new ATOM 270 N CYS A 19 0.407 -4.982 -0.678 1.00 15.00 N ATOM 271 CA CYS A 19 1.183 -5.139 0.579 1.00 15.00 C ATOM 272 C CYS A 19 2.220 -6.254 0.414 1.00 15.00 C ATOM 273 O CYS A 19 1.906 -7.347 -0.015 1.00 15.00 O ATOM 274 CB CYS A 19 0.139 -5.516 1.625 1.00 15.00 C ATOM 275 SG CYS A 19 0.376 -4.500 3.103 1.00 15.00 S ATOM 0 H CYS A 19 -0.606 -4.964 -0.563 1.00 15.00 H new ATOM 0 HA CYS A 19 1.731 -4.239 0.857 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -0.864 -5.367 1.224 1.00 15.00 H new ATOM 0 HB3 CYS A 19 0.227 -6.572 1.878 1.00 15.00 H new ATOM 280 N GLY A 20 3.454 -5.987 0.741 1.00 15.00 N ATOM 281 CA GLY A 20 4.509 -7.029 0.591 1.00 15.00 C ATOM 282 C GLY A 20 4.316 -8.116 1.648 1.00 15.00 C ATOM 283 O GLY A 20 3.382 -8.083 2.424 1.00 15.00 O ATOM 0 H GLY A 20 3.778 -5.091 1.106 1.00 15.00 H new ATOM 0 HA2 GLY A 20 4.462 -7.466 -0.406 1.00 15.00 H new ATOM 0 HA3 GLY A 20 5.496 -6.578 0.695 1.00 15.00 H new ATOM 287 N SER A 21 5.194 -9.082 1.682 1.00 15.00 N ATOM 288 CA SER A 21 5.065 -10.175 2.686 1.00 15.00 C ATOM 289 C SER A 21 6.007 -9.923 3.866 1.00 15.00 C ATOM 290 O SER A 21 6.142 -10.742 4.753 1.00 15.00 O ATOM 291 CB SER A 21 5.473 -11.445 1.941 1.00 15.00 C ATOM 292 OG SER A 21 4.699 -11.563 0.754 1.00 15.00 O ATOM 0 H SER A 21 5.996 -9.161 1.057 1.00 15.00 H new ATOM 0 HA SER A 21 4.056 -10.245 3.093 1.00 15.00 H new ATOM 0 HB2 SER A 21 6.534 -11.411 1.695 1.00 15.00 H new ATOM 0 HB3 SER A 21 5.321 -12.318 2.576 1.00 15.00 H new ATOM 0 HG SER A 21 4.960 -12.376 0.273 1.00 15.00 H new ATOM 298 N ASP A 22 6.662 -8.794 3.882 1.00 15.00 N ATOM 299 CA ASP A 22 7.596 -8.490 5.004 1.00 15.00 C ATOM 300 C ASP A 22 6.823 -7.919 6.196 1.00 15.00 C ATOM 301 O ASP A 22 7.225 -8.061 7.334 1.00 15.00 O ATOM 302 CB ASP A 22 8.563 -7.447 4.443 1.00 15.00 C ATOM 303 CG ASP A 22 9.810 -8.146 3.897 1.00 15.00 C ATOM 304 OD1 ASP A 22 10.590 -8.634 4.698 1.00 15.00 O ATOM 305 OD2 ASP A 22 9.964 -8.180 2.687 1.00 15.00 O ATOM 0 H ASP A 22 6.591 -8.070 3.168 1.00 15.00 H new ATOM 0 HA ASP A 22 8.117 -9.379 5.360 1.00 15.00 H new ATOM 0 HB2 ASP A 22 8.078 -6.875 3.652 1.00 15.00 H new ATOM 0 HB3 ASP A 22 8.843 -6.739 5.223 1.00 15.00 H new ATOM 310 N GLY A 23 5.715 -7.279 5.943 1.00 15.00 N ATOM 311 CA GLY A 23 4.916 -6.704 7.063 1.00 15.00 C ATOM 312 C GLY A 23 4.640 -5.223 6.794 1.00 15.00 C ATOM 313 O GLY A 23 3.535 -4.749 6.966 1.00 15.00 O ATOM 0 H GLY A 23 5.328 -7.129 5.011 1.00 15.00 H new ATOM 0 HA2 GLY A 23 3.976 -7.246 7.167 1.00 15.00 H new ATOM 0 HA3 GLY A 23 5.456 -6.818 8.003 1.00 15.00 H new ATOM 317 N LYS A 24 5.635 -4.487 6.380 1.00 15.00 N ATOM 318 CA LYS A 24 5.423 -3.036 6.110 1.00 15.00 C ATOM 319 C LYS A 24 6.164 -2.615 4.838 1.00 15.00 C ATOM 320 O LYS A 24 6.988 -1.723 4.857 1.00 15.00 O ATOM 321 CB LYS A 24 6.008 -2.322 7.329 1.00 15.00 C ATOM 322 CG LYS A 24 7.430 -2.826 7.581 1.00 15.00 C ATOM 323 CD LYS A 24 7.408 -3.880 8.689 1.00 15.00 C ATOM 324 CE LYS A 24 8.216 -5.103 8.249 1.00 15.00 C ATOM 325 NZ LYS A 24 9.629 -4.768 8.580 1.00 15.00 N ATOM 0 H LYS A 24 6.583 -4.826 6.217 1.00 15.00 H new ATOM 0 HA LYS A 24 4.371 -2.795 5.956 1.00 15.00 H new ATOM 0 HB2 LYS A 24 6.017 -1.245 7.163 1.00 15.00 H new ATOM 0 HB3 LYS A 24 5.385 -2.505 8.205 1.00 15.00 H new ATOM 0 HG2 LYS A 24 7.844 -3.252 6.667 1.00 15.00 H new ATOM 0 HG3 LYS A 24 8.076 -1.996 7.867 1.00 15.00 H new ATOM 0 HD2 LYS A 24 7.826 -3.466 9.607 1.00 15.00 H new ATOM 0 HD3 LYS A 24 6.381 -4.170 8.909 1.00 15.00 H new ATOM 0 HE2 LYS A 24 7.890 -6.001 8.773 1.00 15.00 H new ATOM 0 HE3 LYS A 24 8.095 -5.294 7.183 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 10.246 -5.559 8.307 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 9.914 -3.912 8.062 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 9.715 -4.598 9.602 1.00 15.00 H new ATOM 339 N SER A 25 5.879 -3.246 3.731 1.00 15.00 N ATOM 340 CA SER A 25 6.573 -2.872 2.464 1.00 15.00 C ATOM 341 C SER A 25 5.800 -3.406 1.255 1.00 15.00 C ATOM 342 O SER A 25 5.307 -4.516 1.265 1.00 15.00 O ATOM 343 CB SER A 25 7.947 -3.536 2.554 1.00 15.00 C ATOM 344 OG SER A 25 8.360 -3.579 3.913 1.00 15.00 O ATOM 0 H SER A 25 5.199 -4.001 3.648 1.00 15.00 H new ATOM 0 HA SER A 25 6.647 -1.792 2.340 1.00 15.00 H new ATOM 0 HB2 SER A 25 7.904 -4.545 2.143 1.00 15.00 H new ATOM 0 HB3 SER A 25 8.672 -2.980 1.959 1.00 15.00 H new ATOM 0 HG SER A 25 8.291 -2.683 4.305 1.00 15.00 H new ATOM 350 N ALA A 26 5.691 -2.625 0.214 1.00 15.00 N ATOM 351 CA ALA A 26 4.947 -3.093 -0.992 1.00 15.00 C ATOM 352 C ALA A 26 5.256 -2.194 -2.191 1.00 15.00 C ATOM 353 O ALA A 26 5.873 -1.155 -2.060 1.00 15.00 O ATOM 354 CB ALA A 26 3.473 -2.982 -0.610 1.00 15.00 C ATOM 0 H ALA A 26 6.083 -1.686 0.146 1.00 15.00 H new ATOM 0 HA ALA A 26 5.223 -4.108 -1.278 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.855 -3.309 -1.446 1.00 15.00 H new ATOM 0 HB2 ALA A 26 3.273 -3.612 0.257 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.237 -1.946 -0.367 1.00 15.00 H new ATOM 360 N ALA A 27 4.820 -2.581 -3.360 1.00 15.00 N ATOM 361 CA ALA A 27 5.080 -1.742 -4.563 1.00 15.00 C ATOM 362 C ALA A 27 3.772 -1.150 -5.072 1.00 15.00 C ATOM 363 O ALA A 27 2.744 -1.795 -5.055 1.00 15.00 O ATOM 364 CB ALA A 27 5.652 -2.693 -5.605 1.00 15.00 C ATOM 0 H ALA A 27 4.297 -3.439 -3.533 1.00 15.00 H new ATOM 0 HA ALA A 27 5.758 -0.917 -4.345 1.00 15.00 H new ATOM 0 HB1 ALA A 27 5.868 -2.142 -6.521 1.00 15.00 H new ATOM 0 HB2 ALA A 27 6.571 -3.139 -5.225 1.00 15.00 H new ATOM 0 HB3 ALA A 27 4.927 -3.479 -5.817 1.00 15.00 H new ATOM 370 N CYS A 28 3.798 0.065 -5.531 1.00 15.00 N ATOM 371 CA CYS A 28 2.545 0.673 -6.039 1.00 15.00 C ATOM 372 C CYS A 28 2.451 0.498 -7.556 1.00 15.00 C ATOM 373 O CYS A 28 3.432 0.602 -8.264 1.00 15.00 O ATOM 374 CB CYS A 28 2.637 2.155 -5.671 1.00 15.00 C ATOM 375 SG CYS A 28 2.044 2.406 -3.979 1.00 15.00 S ATOM 0 H CYS A 28 4.626 0.659 -5.576 1.00 15.00 H new ATOM 0 HA CYS A 28 1.658 0.206 -5.610 1.00 15.00 H new ATOM 0 HB2 CYS A 28 3.668 2.497 -5.759 1.00 15.00 H new ATOM 0 HB3 CYS A 28 2.043 2.749 -6.366 1.00 15.00 H new ATOM 380 N THR A 29 1.277 0.233 -8.060 1.00 15.00 N ATOM 381 CA THR A 29 1.122 0.054 -9.532 1.00 15.00 C ATOM 382 C THR A 29 1.662 1.283 -10.264 1.00 15.00 C ATOM 383 O THR A 29 2.778 1.293 -10.744 1.00 15.00 O ATOM 384 CB THR A 29 -0.384 -0.089 -9.757 1.00 15.00 C ATOM 385 OG1 THR A 29 -1.049 1.050 -9.230 1.00 15.00 O ATOM 386 CG2 THR A 29 -0.889 -1.350 -9.053 1.00 15.00 C ATOM 0 H THR A 29 0.419 0.133 -7.517 1.00 15.00 H new ATOM 0 HA THR A 29 1.671 -0.810 -9.908 1.00 15.00 H new ATOM 0 HB THR A 29 -0.587 -0.167 -10.825 1.00 15.00 H new ATOM 0 HG1 THR A 29 -1.660 1.413 -9.904 1.00 15.00 H new ATOM 0 HG21 THR A 29 -1.962 -1.451 -9.214 1.00 15.00 H new ATOM 0 HG22 THR A 29 -0.377 -2.223 -9.459 1.00 15.00 H new ATOM 0 HG23 THR A 29 -0.688 -1.275 -7.984 1.00 15.00 H new ATOM 394 N ARG A 30 0.879 2.321 -10.346 1.00 15.00 N ATOM 395 CA ARG A 30 1.345 3.556 -11.037 1.00 15.00 C ATOM 396 C ARG A 30 2.306 4.329 -10.128 1.00 15.00 C ATOM 397 O ARG A 30 3.145 3.751 -9.465 1.00 15.00 O ATOM 398 CB ARG A 30 0.073 4.366 -11.297 1.00 15.00 C ATOM 399 CG ARG A 30 0.237 5.179 -12.583 1.00 15.00 C ATOM 400 CD ARG A 30 -1.069 5.144 -13.381 1.00 15.00 C ATOM 401 NE ARG A 30 -0.671 4.720 -14.751 1.00 15.00 N ATOM 402 CZ ARG A 30 -1.327 5.166 -15.789 1.00 15.00 C ATOM 403 NH1 ARG A 30 -2.632 5.180 -15.779 1.00 15.00 N ATOM 404 NH2 ARG A 30 -0.679 5.600 -16.836 1.00 15.00 N ATOM 0 H ARG A 30 -0.066 2.368 -9.964 1.00 15.00 H new ATOM 0 HA ARG A 30 1.883 3.343 -11.961 1.00 15.00 H new ATOM 0 HB2 ARG A 30 -0.784 3.698 -11.384 1.00 15.00 H new ATOM 0 HB3 ARG A 30 -0.125 5.031 -10.457 1.00 15.00 H new ATOM 0 HG2 ARG A 30 0.501 6.209 -12.343 1.00 15.00 H new ATOM 0 HG3 ARG A 30 1.052 4.772 -13.181 1.00 15.00 H new ATOM 0 HD2 ARG A 30 -1.781 4.445 -12.943 1.00 15.00 H new ATOM 0 HD3 ARG A 30 -1.550 6.122 -13.394 1.00 15.00 H new ATOM 0 HE ARG A 30 0.114 4.081 -14.879 1.00 15.00 H new ATOM 0 HH11 ARG A 30 -3.139 4.843 -14.961 1.00 15.00 H new ATOM 0 HH12 ARG A 30 -3.145 5.528 -16.589 1.00 15.00 H new ATOM 0 HH21 ARG A 30 0.341 5.591 -16.844 1.00 15.00 H new ATOM 0 HH22 ARG A 30 -1.193 5.948 -17.646 1.00 15.00 H new ATOM 418 N MET A 31 2.190 5.628 -10.086 1.00 15.00 N ATOM 419 CA MET A 31 3.098 6.428 -9.214 1.00 15.00 C ATOM 420 C MET A 31 2.789 7.920 -9.362 1.00 15.00 C ATOM 421 O MET A 31 3.571 8.671 -9.908 1.00 15.00 O ATOM 422 CB MET A 31 4.507 6.121 -9.721 1.00 15.00 C ATOM 423 CG MET A 31 5.424 5.811 -8.535 1.00 15.00 C ATOM 424 SD MET A 31 7.066 5.353 -9.145 1.00 15.00 S ATOM 425 CE MET A 31 7.544 6.985 -9.765 1.00 15.00 C ATOM 0 H MET A 31 1.508 6.170 -10.616 1.00 15.00 H new ATOM 0 HA MET A 31 2.982 6.181 -8.159 1.00 15.00 H new ATOM 0 HB2 MET A 31 4.481 5.273 -10.405 1.00 15.00 H new ATOM 0 HB3 MET A 31 4.896 6.971 -10.282 1.00 15.00 H new ATOM 0 HG2 MET A 31 5.497 6.680 -7.881 1.00 15.00 H new ATOM 0 HG3 MET A 31 5.006 4.999 -7.941 1.00 15.00 H new ATOM 0 HE1 MET A 31 8.566 7.206 -9.457 1.00 15.00 H new ATOM 0 HE2 MET A 31 7.484 6.993 -10.853 1.00 15.00 H new ATOM 0 HE3 MET A 31 6.871 7.740 -9.359 1.00 15.00 H new ATOM 435 N ALA A 32 1.654 8.357 -8.883 1.00 15.00 N ATOM 436 CA ALA A 32 1.311 9.806 -9.009 1.00 15.00 C ATOM 437 C ALA A 32 0.837 10.367 -7.667 1.00 15.00 C ATOM 438 O ALA A 32 -0.334 10.628 -7.477 1.00 15.00 O ATOM 439 CB ALA A 32 0.174 9.855 -10.026 1.00 15.00 C ATOM 0 H ALA A 32 0.955 7.781 -8.414 1.00 15.00 H new ATOM 0 HA ALA A 32 2.171 10.401 -9.317 1.00 15.00 H new ATOM 0 HB1 ALA A 32 -0.137 10.889 -10.175 1.00 15.00 H new ATOM 0 HB2 ALA A 32 0.515 9.438 -10.974 1.00 15.00 H new ATOM 0 HB3 ALA A 32 -0.670 9.272 -9.657 1.00 15.00 H new ATOM 445 N CYS A 33 1.727 10.553 -6.734 1.00 15.00 N ATOM 446 CA CYS A 33 1.300 11.094 -5.408 1.00 15.00 C ATOM 447 C CYS A 33 2.091 12.362 -5.075 1.00 15.00 C ATOM 448 O CYS A 33 3.287 12.420 -5.278 1.00 15.00 O ATOM 449 CB CYS A 33 1.576 10.002 -4.350 1.00 15.00 C ATOM 450 SG CYS A 33 2.458 8.580 -5.058 1.00 15.00 S ATOM 0 H CYS A 33 2.724 10.357 -6.827 1.00 15.00 H new ATOM 0 HA CYS A 33 0.241 11.354 -5.424 1.00 15.00 H new ATOM 0 HB2 CYS A 33 2.164 10.426 -3.536 1.00 15.00 H new ATOM 0 HB3 CYS A 33 0.632 9.666 -3.920 1.00 15.00 H new ATOM 455 N PRO A 34 1.387 13.339 -4.571 1.00 15.00 N ATOM 456 CA PRO A 34 2.023 14.625 -4.201 1.00 15.00 C ATOM 457 C PRO A 34 2.808 14.477 -2.896 1.00 15.00 C ATOM 458 O PRO A 34 3.855 15.069 -2.718 1.00 15.00 O ATOM 459 CB PRO A 34 0.840 15.569 -4.016 1.00 15.00 C ATOM 460 CG PRO A 34 -0.320 14.685 -3.681 1.00 15.00 C ATOM 461 CD PRO A 34 -0.056 13.337 -4.302 1.00 15.00 C ATOM 0 HA PRO A 34 2.735 14.980 -4.946 1.00 15.00 H new ATOM 0 HB2 PRO A 34 1.031 16.287 -3.219 1.00 15.00 H new ATOM 0 HB3 PRO A 34 0.649 16.143 -4.923 1.00 15.00 H new ATOM 0 HG2 PRO A 34 -0.433 14.594 -2.601 1.00 15.00 H new ATOM 0 HG3 PRO A 34 -1.248 15.109 -4.064 1.00 15.00 H new ATOM 0 HD2 PRO A 34 -0.334 12.527 -3.628 1.00 15.00 H new ATOM 0 HD3 PRO A 34 -0.631 13.201 -5.218 1.00 15.00 H new ATOM 469 N GLN A 35 2.310 13.694 -1.982 1.00 15.00 N ATOM 470 CA GLN A 35 3.024 13.508 -0.688 1.00 15.00 C ATOM 471 C GLN A 35 3.095 12.020 -0.332 1.00 15.00 C ATOM 472 O GLN A 35 2.409 11.245 -0.976 1.00 15.00 O ATOM 473 CB GLN A 35 2.186 14.268 0.340 1.00 15.00 C ATOM 474 CG GLN A 35 2.939 15.524 0.783 1.00 15.00 C ATOM 475 CD GLN A 35 4.298 15.129 1.364 1.00 15.00 C ATOM 476 OE1 GLN A 35 5.239 15.896 1.315 1.00 15.00 O ATOM 477 NE2 GLN A 35 4.442 13.955 1.918 1.00 15.00 N ATOM 478 OXT GLN A 35 3.833 11.684 0.579 1.00 15.00 O ATOM 0 H GLN A 35 1.438 13.173 -2.075 1.00 15.00 H new ATOM 0 HA GLN A 35 4.050 13.873 -0.726 1.00 15.00 H new ATOM 0 HB2 GLN A 35 1.223 14.541 -0.091 1.00 15.00 H new ATOM 0 HB3 GLN A 35 1.981 13.631 1.201 1.00 15.00 H new ATOM 0 HG2 GLN A 35 3.076 16.196 -0.064 1.00 15.00 H new ATOM 0 HG3 GLN A 35 2.357 16.065 1.529 1.00 15.00 H new ATOM 0 HE21 GLN A 35 3.653 13.310 1.960 1.00 15.00 H new ATOM 0 HE22 GLN A 35 5.344 13.683 2.309 1.00 15.00 H new TER 487 GLN A 35