USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 6 ASN : amide:sc= -0.99 K(o=-0.99,f=-4.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 151:sc= -5.87! USER MOD Single : A 21 SER OG : rot 180:sc= -0.214 USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= -0.0949 (180deg=-0.609) USER MOD Single : A 24 ASN : amide:sc= -0.148 K(o=-0.15,f=-2!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -2.07 X(o=-2.1,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 52 N PRO A 4 -7.230 3.422 3.371 1.00 0.00 N ATOM 53 CA PRO A 4 -6.981 2.706 4.613 1.00 0.00 C ATOM 54 C PRO A 4 -5.896 1.626 4.485 1.00 0.00 C ATOM 55 O PRO A 4 -5.702 0.835 5.411 1.00 0.00 O ATOM 56 CB PRO A 4 -8.342 2.068 4.879 1.00 0.00 C ATOM 57 CG PRO A 4 -8.892 1.762 3.521 1.00 0.00 C ATOM 58 CD PRO A 4 -8.221 2.705 2.545 1.00 0.00 C ATOM 0 HA PRO A 4 -6.611 3.358 5.404 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.244 1.164 5.479 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.996 2.746 5.427 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.695 0.724 3.251 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.974 1.896 3.504 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.744 2.163 1.729 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.938 3.392 2.095 1.00 0.00 H new ATOM 66 N VAL A 5 -5.184 1.593 3.347 1.00 0.00 N ATOM 67 CA VAL A 5 -4.129 0.602 3.148 1.00 0.00 C ATOM 68 C VAL A 5 -2.764 1.228 3.418 1.00 0.00 C ATOM 69 O VAL A 5 -2.183 1.879 2.550 1.00 0.00 O ATOM 70 CB VAL A 5 -4.153 -0.018 1.726 1.00 0.00 C ATOM 71 CG1 VAL A 5 -4.416 -1.515 1.803 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.193 0.661 0.840 1.00 0.00 C ATOM 0 H VAL A 5 -5.321 2.233 2.565 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.313 -0.206 3.856 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.174 0.144 1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.430 -1.934 0.797 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.628 -1.993 2.385 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.379 -1.691 2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.184 0.203 -0.149 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.181 0.545 1.284 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.958 1.722 0.751 1.00 0.00 H new ATOM 82 N ASN A 6 -2.276 1.040 4.642 1.00 0.00 N ATOM 83 CA ASN A 6 -0.988 1.595 5.058 1.00 0.00 C ATOM 84 C ASN A 6 0.151 0.616 4.776 1.00 0.00 C ATOM 85 O ASN A 6 -0.084 -0.569 4.530 1.00 0.00 O ATOM 86 CB ASN A 6 -1.002 1.943 6.556 1.00 0.00 C ATOM 87 CG ASN A 6 -2.325 2.531 7.035 1.00 0.00 C ATOM 88 OD1 ASN A 6 -3.185 2.910 6.238 1.00 0.00 O ATOM 89 ND2 ASN A 6 -2.492 2.612 8.350 1.00 0.00 N ATOM 0 H ASN A 6 -2.755 0.505 5.367 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.823 2.504 4.480 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.785 1.043 7.131 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.202 2.654 6.763 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.355 2.998 8.732 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.757 2.288 8.978 1.00 0.00 H new ATOM 96 N CYS A 7 1.386 1.120 4.824 1.00 0.00 N ATOM 97 CA CYS A 7 2.571 0.285 4.583 1.00 0.00 C ATOM 98 C CYS A 7 3.868 1.076 4.714 1.00 0.00 C ATOM 99 O CYS A 7 3.864 2.307 4.768 1.00 0.00 O ATOM 100 CB CYS A 7 2.529 -0.354 3.183 1.00 0.00 C ATOM 101 SG CYS A 7 2.215 0.822 1.821 1.00 0.00 S ATOM 0 H CYS A 7 1.594 2.098 5.026 1.00 0.00 H new ATOM 0 HA CYS A 7 2.551 -0.493 5.346 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.478 -0.858 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.754 -1.120 3.170 1.00 0.00 H new ATOM 106 N LYS A 8 4.980 0.342 4.721 1.00 0.00 N ATOM 107 CA LYS A 8 6.311 0.935 4.793 1.00 0.00 C ATOM 108 C LYS A 8 7.055 0.653 3.486 1.00 0.00 C ATOM 109 O LYS A 8 7.677 1.547 2.908 1.00 0.00 O ATOM 110 CB LYS A 8 7.102 0.378 5.984 1.00 0.00 C ATOM 111 CG LYS A 8 6.354 0.440 7.309 1.00 0.00 C ATOM 112 CD LYS A 8 6.545 1.783 7.999 1.00 0.00 C ATOM 113 CE LYS A 8 5.723 1.877 9.276 1.00 0.00 C ATOM 114 NZ LYS A 8 6.510 2.437 10.412 1.00 0.00 N ATOM 0 H LYS A 8 4.982 -0.677 4.677 1.00 0.00 H new ATOM 0 HA LYS A 8 6.210 2.011 4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.368 -0.659 5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.035 0.934 6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.292 0.267 7.136 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.705 -0.359 7.963 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.600 1.926 8.233 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.257 2.586 7.320 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.849 2.503 9.098 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.356 0.886 9.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.910 2.483 11.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.330 1.826 10.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.839 3.393 10.169 1.00 0.00 H new ATOM 128 N THR A 9 6.966 -0.599 3.021 1.00 0.00 N ATOM 129 CA THR A 9 7.603 -1.023 1.775 1.00 0.00 C ATOM 130 C THR A 9 6.550 -1.441 0.744 1.00 0.00 C ATOM 131 O THR A 9 5.346 -1.355 1.000 1.00 0.00 O ATOM 132 CB THR A 9 8.568 -2.187 2.034 1.00 0.00 C ATOM 133 OG1 THR A 9 7.873 -3.329 2.510 1.00 0.00 O ATOM 134 CG2 THR A 9 9.648 -1.856 3.042 1.00 0.00 C ATOM 0 H THR A 9 6.453 -1.341 3.497 1.00 0.00 H new ATOM 0 HA THR A 9 8.166 -0.178 1.379 1.00 0.00 H new ATOM 0 HB THR A 9 9.037 -2.387 1.071 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.509 -4.058 2.666 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.296 -2.722 3.179 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.239 -1.015 2.679 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.188 -1.593 3.995 1.00 0.00 H new ATOM 142 N ASP A 10 7.010 -1.896 -0.423 1.00 0.00 N ATOM 143 CA ASP A 10 6.112 -2.326 -1.496 1.00 0.00 C ATOM 144 C ASP A 10 5.180 -3.459 -1.047 1.00 0.00 C ATOM 145 O ASP A 10 3.958 -3.308 -1.042 1.00 0.00 O ATOM 146 CB ASP A 10 6.919 -2.781 -2.715 1.00 0.00 C ATOM 147 CG ASP A 10 6.067 -2.865 -3.964 1.00 0.00 C ATOM 148 OD1 ASP A 10 5.444 -3.927 -4.185 1.00 0.00 O ATOM 149 OD2 ASP A 10 6.017 -1.869 -4.720 1.00 0.00 O ATOM 0 H ASP A 10 8.001 -1.976 -0.649 1.00 0.00 H new ATOM 0 HA ASP A 10 5.495 -1.468 -1.762 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.742 -2.086 -2.884 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.362 -3.756 -2.513 1.00 0.00 H new ATOM 154 N ARG A 11 5.768 -4.601 -0.685 1.00 0.00 N ATOM 155 CA ARG A 11 4.994 -5.777 -0.259 1.00 0.00 C ATOM 156 C ARG A 11 4.302 -5.593 1.097 1.00 0.00 C ATOM 157 O ARG A 11 3.602 -6.497 1.560 1.00 0.00 O ATOM 158 CB ARG A 11 5.895 -7.011 -0.201 1.00 0.00 C ATOM 159 CG ARG A 11 7.159 -6.830 0.631 1.00 0.00 C ATOM 160 CD ARG A 11 8.388 -7.333 -0.111 1.00 0.00 C ATOM 161 NE ARG A 11 8.982 -6.298 -0.960 1.00 0.00 N ATOM 162 CZ ARG A 11 9.789 -6.549 -1.994 1.00 0.00 C ATOM 163 NH1 ARG A 11 10.125 -7.798 -2.305 1.00 0.00 N ATOM 164 NH2 ARG A 11 10.269 -5.542 -2.717 1.00 0.00 N ATOM 0 H ARG A 11 6.778 -4.740 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 11 4.211 -5.910 -1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.323 -7.845 0.206 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.180 -7.286 -1.217 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.287 -5.776 0.877 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.056 -7.367 1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.129 -7.679 0.609 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.114 -8.191 -0.725 1.00 0.00 H new ATOM 0 HE ARG A 11 8.766 -5.324 -0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.765 -8.576 -1.752 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.742 -7.978 -3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.021 -4.581 -2.481 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.886 -5.730 -3.507 1.00 0.00 H new ATOM 178 N ASP A 12 4.473 -4.434 1.725 1.00 0.00 N ATOM 179 CA ASP A 12 3.841 -4.177 3.014 1.00 0.00 C ATOM 180 C ASP A 12 2.362 -3.895 2.827 1.00 0.00 C ATOM 181 O ASP A 12 1.548 -4.186 3.705 1.00 0.00 O ATOM 182 CB ASP A 12 4.517 -3.012 3.737 1.00 0.00 C ATOM 183 CG ASP A 12 5.571 -3.464 4.736 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.504 -4.624 5.204 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.462 -2.651 5.056 1.00 0.00 O ATOM 0 H ASP A 12 5.038 -3.664 1.366 1.00 0.00 H new ATOM 0 HA ASP A 12 3.956 -5.068 3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.980 -2.354 3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.759 -2.425 4.257 1.00 0.00 H new ATOM 190 N CYS A 13 2.015 -3.357 1.661 1.00 0.00 N ATOM 191 CA CYS A 13 0.630 -3.073 1.342 1.00 0.00 C ATOM 192 C CYS A 13 -0.006 -4.278 0.643 1.00 0.00 C ATOM 193 O CYS A 13 -0.980 -4.129 -0.095 1.00 0.00 O ATOM 194 CB CYS A 13 0.531 -1.829 0.458 1.00 0.00 C ATOM 195 SG CYS A 13 -0.787 -0.675 0.947 1.00 0.00 S ATOM 0 H CYS A 13 2.678 -3.111 0.926 1.00 0.00 H new ATOM 0 HA CYS A 13 0.089 -2.880 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.486 -1.304 0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.362 -2.141 -0.573 1.00 0.00 H new ATOM 200 N VAL A 14 0.555 -5.476 0.887 1.00 0.00 N ATOM 201 CA VAL A 14 0.048 -6.709 0.289 1.00 0.00 C ATOM 202 C VAL A 14 -1.470 -6.840 0.467 1.00 0.00 C ATOM 203 O VAL A 14 -2.138 -7.486 -0.342 1.00 0.00 O ATOM 204 CB VAL A 14 0.765 -7.951 0.868 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.120 -8.415 2.168 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.796 -9.070 -0.161 1.00 0.00 C ATOM 0 H VAL A 14 1.362 -5.609 1.497 1.00 0.00 H new ATOM 0 HA VAL A 14 0.260 -6.656 -0.779 1.00 0.00 H new ATOM 0 HB VAL A 14 1.792 -7.670 1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.650 -9.289 2.545 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.170 -7.614 2.905 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.923 -8.674 1.985 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.304 -9.938 0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.224 -9.343 -0.433 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.330 -8.733 -1.049 1.00 0.00 H new ATOM 216 N MET A 15 -2.011 -6.206 1.517 1.00 0.00 N ATOM 217 CA MET A 15 -3.451 -6.234 1.777 1.00 0.00 C ATOM 218 C MET A 15 -4.229 -5.805 0.528 1.00 0.00 C ATOM 219 O MET A 15 -5.358 -6.245 0.311 1.00 0.00 O ATOM 220 CB MET A 15 -3.805 -5.320 2.954 1.00 0.00 C ATOM 221 CG MET A 15 -3.919 -6.052 4.282 1.00 0.00 C ATOM 222 SD MET A 15 -4.079 -4.929 5.683 1.00 0.00 S ATOM 223 CE MET A 15 -2.380 -4.843 6.246 1.00 0.00 C ATOM 0 H MET A 15 -1.472 -5.670 2.197 1.00 0.00 H new ATOM 0 HA MET A 15 -3.731 -7.256 2.033 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.045 -4.543 3.041 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.750 -4.819 2.743 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.783 -6.716 4.253 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.039 -6.680 4.423 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.316 -4.183 7.111 1.00 0.00 H new ATOM 0 HE2 MET A 15 -2.038 -5.840 6.524 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.751 -4.454 5.446 1.00 0.00 H new ATOM 233 N CYS A 16 -3.608 -4.952 -0.295 1.00 0.00 N ATOM 234 CA CYS A 16 -4.233 -4.476 -1.525 1.00 0.00 C ATOM 235 C CYS A 16 -4.028 -5.476 -2.664 1.00 0.00 C ATOM 236 O CYS A 16 -4.976 -5.813 -3.373 1.00 0.00 O ATOM 237 CB CYS A 16 -3.660 -3.112 -1.925 1.00 0.00 C ATOM 238 SG CYS A 16 -4.747 -1.710 -1.528 1.00 0.00 S ATOM 0 H CYS A 16 -2.673 -4.580 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.302 -4.373 -1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.703 -2.970 -1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.461 -3.113 -2.997 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.026 -0.651 -1.308 1.00 0.00 H new ATOM 243 N GLY A 17 -2.792 -5.954 -2.830 1.00 0.00 N ATOM 244 CA GLY A 17 -2.504 -6.913 -3.887 1.00 0.00 C ATOM 245 C GLY A 17 -1.093 -7.481 -3.822 1.00 0.00 C ATOM 246 O GLY A 17 -0.397 -7.331 -2.815 1.00 0.00 O ATOM 0 H GLY A 17 -1.991 -5.695 -2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.220 -7.732 -3.829 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.649 -6.431 -4.854 1.00 0.00 H new ATOM 250 N LEU A 18 -0.676 -8.130 -4.908 1.00 0.00 N ATOM 251 CA LEU A 18 0.653 -8.729 -5.005 1.00 0.00 C ATOM 252 C LEU A 18 1.657 -7.747 -5.603 1.00 0.00 C ATOM 253 O LEU A 18 1.958 -7.788 -6.800 1.00 0.00 O ATOM 254 CB LEU A 18 0.618 -10.027 -5.823 1.00 0.00 C ATOM 255 CG LEU A 18 -0.218 -9.987 -7.108 1.00 0.00 C ATOM 256 CD1 LEU A 18 0.510 -10.697 -8.239 1.00 0.00 C ATOM 257 CD2 LEU A 18 -1.586 -10.615 -6.877 1.00 0.00 C ATOM 0 H LEU A 18 -1.248 -8.255 -5.743 1.00 0.00 H new ATOM 0 HA LEU A 18 0.977 -8.974 -3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.641 -10.295 -6.086 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.233 -10.824 -5.187 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.363 -8.944 -7.391 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.098 -10.659 -9.143 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.465 -10.205 -8.423 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.685 -11.737 -7.963 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.164 -10.577 -7.800 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.462 -11.653 -6.569 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.112 -10.065 -6.097 1.00 0.00 H new ATOM 269 N GLY A 19 2.162 -6.861 -4.757 1.00 0.00 N ATOM 270 CA GLY A 19 3.128 -5.861 -5.192 1.00 0.00 C ATOM 271 C GLY A 19 2.501 -4.487 -5.302 1.00 0.00 C ATOM 272 O GLY A 19 2.101 -4.066 -6.388 1.00 0.00 O ATOM 0 H GLY A 19 1.920 -6.813 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.959 -5.827 -4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.542 -6.151 -6.158 1.00 0.00 H new ATOM 276 N ILE A 20 2.385 -3.803 -4.165 1.00 0.00 N ATOM 277 CA ILE A 20 1.765 -2.488 -4.119 1.00 0.00 C ATOM 278 C ILE A 20 2.768 -1.396 -3.770 1.00 0.00 C ATOM 279 O ILE A 20 3.398 -1.442 -2.715 1.00 0.00 O ATOM 280 CB ILE A 20 0.640 -2.457 -3.064 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.074 -3.859 -2.829 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.464 -1.494 -3.478 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.388 -4.543 -4.096 1.00 0.00 C ATOM 0 H ILE A 20 2.715 -4.143 -3.262 1.00 0.00 H new ATOM 0 HA ILE A 20 1.364 -2.299 -5.115 1.00 0.00 H new ATOM 0 HB ILE A 20 1.068 -2.102 -2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.836 -4.474 -2.350 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.764 -3.792 -2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.246 -1.489 -2.719 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.052 -0.490 -3.581 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.886 -1.812 -4.431 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.777 -5.532 -3.854 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.173 -3.949 -4.565 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.452 -4.642 -4.783 1.00 0.00 H new ATOM 295 N SER A 21 2.885 -0.396 -4.636 1.00 0.00 N ATOM 296 CA SER A 21 3.787 0.718 -4.373 1.00 0.00 C ATOM 297 C SER A 21 3.339 1.426 -3.094 1.00 0.00 C ATOM 298 O SER A 21 2.140 1.600 -2.864 1.00 0.00 O ATOM 299 CB SER A 21 3.808 1.699 -5.552 1.00 0.00 C ATOM 300 OG SER A 21 2.608 1.630 -6.308 1.00 0.00 O ATOM 0 H SER A 21 2.373 -0.334 -5.516 1.00 0.00 H new ATOM 0 HA SER A 21 4.800 0.337 -4.246 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.947 2.714 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.659 1.477 -6.196 1.00 0.00 H new ATOM 0 HG SER A 21 2.652 2.268 -7.051 1.00 0.00 H new ATOM 306 N CYS A 22 4.291 1.803 -2.247 1.00 0.00 N ATOM 307 CA CYS A 22 3.958 2.458 -0.984 1.00 0.00 C ATOM 308 C CYS A 22 4.358 3.936 -0.983 1.00 0.00 C ATOM 309 O CYS A 22 5.496 4.285 -1.298 1.00 0.00 O ATOM 310 CB CYS A 22 4.631 1.726 0.183 1.00 0.00 C ATOM 311 SG CYS A 22 3.855 2.025 1.807 1.00 0.00 S ATOM 0 H CYS A 22 5.289 1.669 -2.408 1.00 0.00 H new ATOM 0 HA CYS A 22 2.876 2.412 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.619 0.655 -0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.677 2.030 0.232 1.00 0.00 H new ATOM 316 N LYS A 23 3.409 4.790 -0.596 1.00 0.00 N ATOM 317 CA LYS A 23 3.636 6.229 -0.510 1.00 0.00 C ATOM 318 C LYS A 23 4.016 6.595 0.921 1.00 0.00 C ATOM 319 O LYS A 23 4.499 5.738 1.657 1.00 0.00 O ATOM 320 CB LYS A 23 2.380 6.991 -0.958 1.00 0.00 C ATOM 321 CG LYS A 23 1.232 6.932 0.039 1.00 0.00 C ATOM 322 CD LYS A 23 -0.089 7.298 -0.614 1.00 0.00 C ATOM 323 CE LYS A 23 -0.834 8.365 0.176 1.00 0.00 C ATOM 324 NZ LYS A 23 -0.032 9.613 0.330 1.00 0.00 N ATOM 0 H LYS A 23 2.466 4.503 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 23 4.454 6.511 -1.173 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.643 8.034 -1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.041 6.584 -1.911 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.166 5.929 0.461 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.431 7.613 0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.093 7.657 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.712 6.407 -0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.773 8.598 -0.327 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.088 7.974 1.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.672 10.429 0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.550 9.548 1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.585 9.733 -0.498 1.00 0.00 H new ATOM 338 N ASN A 24 3.795 7.861 1.298 1.00 0.00 N ATOM 339 CA ASN A 24 4.106 8.364 2.639 1.00 0.00 C ATOM 340 C ASN A 24 3.397 7.551 3.729 1.00 0.00 C ATOM 341 O ASN A 24 2.517 8.052 4.436 1.00 0.00 O ATOM 342 CB ASN A 24 3.721 9.845 2.757 1.00 0.00 C ATOM 343 CG ASN A 24 4.855 10.783 2.378 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.947 10.347 2.011 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.599 12.084 2.466 1.00 0.00 N ATOM 0 H ASN A 24 3.394 8.566 0.679 1.00 0.00 H new ATOM 0 HA ASN A 24 5.181 8.258 2.787 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.862 10.044 2.116 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.410 10.054 3.781 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.321 12.763 2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.681 12.403 2.775 1.00 0.00 H new ATOM 352 N GLY A 25 3.793 6.291 3.841 1.00 0.00 N ATOM 353 CA GLY A 25 3.221 5.388 4.819 1.00 0.00 C ATOM 354 C GLY A 25 1.873 4.831 4.394 1.00 0.00 C ATOM 355 O GLY A 25 1.100 4.383 5.241 1.00 0.00 O ATOM 0 H GLY A 25 4.517 5.871 3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.912 4.562 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.109 5.912 5.768 1.00 0.00 H new ATOM 359 N TYR A 26 1.579 4.855 3.086 1.00 0.00 N ATOM 360 CA TYR A 26 0.296 4.342 2.599 1.00 0.00 C ATOM 361 C TYR A 26 0.417 3.674 1.232 1.00 0.00 C ATOM 362 O TYR A 26 1.498 3.615 0.650 1.00 0.00 O ATOM 363 CB TYR A 26 -0.742 5.468 2.537 1.00 0.00 C ATOM 364 CG TYR A 26 -1.093 6.030 3.894 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.687 5.232 4.861 1.00 0.00 C ATOM 366 CD2 TYR A 26 -0.819 7.354 4.212 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.003 5.735 6.104 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.132 7.867 5.455 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.722 7.052 6.400 1.00 0.00 C ATOM 370 OH TYR A 26 -2.038 7.562 7.640 1.00 0.00 O ATOM 0 H TYR A 26 2.199 5.217 2.362 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.030 3.582 3.308 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.360 6.271 1.906 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.648 5.092 2.061 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.905 4.199 4.635 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.354 7.992 3.475 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.469 5.100 6.843 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.917 8.900 5.687 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.772 8.504 7.684 1.00 0.00 H new ATOM 380 N CYS A 27 -0.709 3.167 0.733 1.00 0.00 N ATOM 381 CA CYS A 27 -0.758 2.492 -0.560 1.00 0.00 C ATOM 382 C CYS A 27 -0.777 3.498 -1.707 1.00 0.00 C ATOM 383 O CYS A 27 -1.392 4.560 -1.604 1.00 0.00 O ATOM 384 CB CYS A 27 -2.001 1.603 -0.638 1.00 0.00 C ATOM 385 SG CYS A 27 -1.644 -0.173 -0.821 1.00 0.00 S ATOM 0 H CYS A 27 -1.608 3.213 1.212 1.00 0.00 H new ATOM 0 HA CYS A 27 0.138 1.879 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.596 1.751 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.613 1.927 -1.480 1.00 0.00 H new ATOM 390 N GLN A 28 -0.107 3.152 -2.801 1.00 0.00 N ATOM 391 CA GLN A 28 -0.055 4.015 -3.976 1.00 0.00 C ATOM 392 C GLN A 28 -1.199 3.698 -4.941 1.00 0.00 C ATOM 393 O GLN A 28 -1.799 4.605 -5.520 1.00 0.00 O ATOM 394 CB GLN A 28 1.287 3.865 -4.694 1.00 0.00 C ATOM 395 CG GLN A 28 2.313 4.917 -4.303 1.00 0.00 C ATOM 396 CD GLN A 28 3.369 5.129 -5.373 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.052 5.445 -6.520 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.635 4.954 -5.005 1.00 0.00 N ATOM 0 H GLN A 28 0.409 2.278 -2.899 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.163 5.045 -3.637 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.694 2.877 -4.481 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.120 3.916 -5.770 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.804 5.861 -4.108 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.798 4.619 -3.373 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.855 4.692 -4.044 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.386 5.082 -5.684 1.00 0.00 H new ATOM 407 N GLY A 29 -1.492 2.404 -5.118 1.00 0.00 N ATOM 408 CA GLY A 29 -2.554 2.003 -6.022 1.00 0.00 C ATOM 409 C GLY A 29 -2.970 0.551 -5.853 1.00 0.00 C ATOM 410 O GLY A 29 -2.363 -0.341 -6.442 1.00 0.00 O ATOM 0 H GLY A 29 -1.012 1.634 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.421 2.643 -5.860 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.227 2.163 -7.049 1.00 0.00 H new