USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 236 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 THR OG1 : rot 180:sc= 0.0172 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.0991 K(o=-0.082,f=-1.5!) USER MOD Single : A 1 ASP N :NH3+ 158:sc= 0.0399 (180deg=0.000857) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 45:sc= 0.061 USER MOD Single : A 20 HIS : no HE2:sc= -2.87! C(o=-2.9!,f=-2.7!) USER MOD Single : A 27 SER OG : rot -45:sc= 0.369 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -52:sc= 0.533 USER MOD Single : A 33 ASN : amide:sc= 0.83 K(o=0.83,f=0) USER MOD Single : A 34 SER OG : rot -3:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -19.043 13.069 7.036 1.00 0.00 N ATOM 2 CA ASP A 1 -18.230 11.981 6.451 1.00 0.00 C ATOM 3 C ASP A 1 -18.779 11.568 5.094 1.00 0.00 C ATOM 4 O ASP A 1 -19.989 11.420 4.919 1.00 0.00 O ATOM 5 CB ASP A 1 -18.202 10.772 7.388 1.00 0.00 C ATOM 6 CG ASP A 1 -17.284 10.980 8.576 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.619 11.798 9.454 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.226 10.321 8.639 1.00 0.00 O ATOM 0 H1 ASP A 1 -18.909 13.086 8.067 1.00 0.00 H new ATOM 0 H2 ASP A 1 -18.745 13.980 6.633 1.00 0.00 H new ATOM 0 H3 ASP A 1 -20.047 12.907 6.820 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.214 12.352 6.319 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -19.212 10.569 7.744 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.878 9.893 6.832 1.00 0.00 H new ATOM 15 N GLU A 2 -17.881 11.397 4.134 1.00 0.00 N ATOM 16 CA GLU A 2 -18.253 10.937 2.805 1.00 0.00 C ATOM 17 C GLU A 2 -18.177 9.419 2.739 1.00 0.00 C ATOM 18 O GLU A 2 -18.717 8.801 1.820 1.00 0.00 O ATOM 19 CB GLU A 2 -17.325 11.538 1.748 1.00 0.00 C ATOM 20 CG GLU A 2 -17.361 13.055 1.680 1.00 0.00 C ATOM 21 CD GLU A 2 -16.405 13.609 0.644 1.00 0.00 C ATOM 22 OE1 GLU A 2 -16.778 13.667 -0.546 1.00 0.00 O ATOM 23 OE2 GLU A 2 -15.271 13.986 1.016 1.00 0.00 O ATOM 0 H GLU A 2 -16.883 11.572 4.253 1.00 0.00 H new ATOM 0 HA GLU A 2 -19.274 11.260 2.604 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -16.303 11.219 1.953 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -17.595 11.135 0.772 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -18.374 13.382 1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -17.111 13.466 2.658 1.00 0.00 H new ATOM 30 N THR A 3 -17.494 8.838 3.723 1.00 0.00 N ATOM 31 CA THR A 3 -17.276 7.398 3.777 1.00 0.00 C ATOM 32 C THR A 3 -16.480 6.934 2.551 1.00 0.00 C ATOM 33 O THR A 3 -17.039 6.351 1.619 1.00 0.00 O ATOM 34 CB THR A 3 -18.618 6.630 3.865 1.00 0.00 C ATOM 35 OG1 THR A 3 -19.411 7.155 4.942 1.00 0.00 O ATOM 36 CG2 THR A 3 -18.390 5.140 4.093 1.00 0.00 C ATOM 0 H THR A 3 -17.079 9.351 4.501 1.00 0.00 H new ATOM 0 HA THR A 3 -16.702 7.179 4.677 1.00 0.00 H new ATOM 0 HB THR A 3 -19.140 6.761 2.917 1.00 0.00 H new ATOM 0 HG1 THR A 3 -20.259 6.667 4.992 1.00 0.00 H new ATOM 0 HG21 THR A 3 -19.351 4.629 4.150 1.00 0.00 H new ATOM 0 HG22 THR A 3 -17.810 4.730 3.266 1.00 0.00 H new ATOM 0 HG23 THR A 3 -17.846 4.994 5.026 1.00 0.00 H new ATOM 44 N PRO A 4 -15.162 7.221 2.518 1.00 0.00 N ATOM 45 CA PRO A 4 -14.290 6.791 1.422 1.00 0.00 C ATOM 46 C PRO A 4 -14.121 5.276 1.401 1.00 0.00 C ATOM 47 O PRO A 4 -13.184 4.733 1.987 1.00 0.00 O ATOM 48 CB PRO A 4 -12.948 7.479 1.720 1.00 0.00 C ATOM 49 CG PRO A 4 -13.250 8.512 2.752 1.00 0.00 C ATOM 50 CD PRO A 4 -14.418 7.984 3.532 1.00 0.00 C ATOM 0 HA PRO A 4 -14.698 7.056 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -12.212 6.763 2.086 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -12.531 7.933 0.821 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.390 8.679 3.401 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -13.490 9.469 2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -14.099 7.353 4.361 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -15.019 8.788 3.956 1.00 0.00 H new ATOM 58 N ASP A 5 -15.042 4.596 0.735 1.00 0.00 N ATOM 59 CA ASP A 5 -15.032 3.136 0.679 1.00 0.00 C ATOM 60 C ASP A 5 -14.059 2.620 -0.375 1.00 0.00 C ATOM 61 O ASP A 5 -13.965 1.412 -0.604 1.00 0.00 O ATOM 62 CB ASP A 5 -16.437 2.601 0.386 1.00 0.00 C ATOM 63 CG ASP A 5 -16.985 3.098 -0.937 1.00 0.00 C ATOM 64 OD1 ASP A 5 -16.763 2.437 -1.970 1.00 0.00 O ATOM 65 OD2 ASP A 5 -17.644 4.156 -0.949 1.00 0.00 O ATOM 0 H ASP A 5 -15.810 5.031 0.223 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.702 2.776 1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -16.413 1.511 0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -17.110 2.900 1.189 1.00 0.00 H new ATOM 70 N GLU A 6 -13.330 3.529 -1.007 1.00 0.00 N ATOM 71 CA GLU A 6 -12.392 3.150 -2.048 1.00 0.00 C ATOM 72 C GLU A 6 -10.969 3.182 -1.508 1.00 0.00 C ATOM 73 O GLU A 6 -10.446 4.242 -1.157 1.00 0.00 O ATOM 74 CB GLU A 6 -12.519 4.081 -3.254 1.00 0.00 C ATOM 75 CG GLU A 6 -11.986 3.476 -4.540 1.00 0.00 C ATOM 76 CD GLU A 6 -12.758 2.240 -4.953 1.00 0.00 C ATOM 77 OE1 GLU A 6 -13.862 2.388 -5.519 1.00 0.00 O ATOM 78 OE2 GLU A 6 -12.268 1.116 -4.719 1.00 0.00 O ATOM 0 H GLU A 6 -13.371 4.530 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.626 2.135 -2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.568 4.344 -3.392 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.983 5.007 -3.047 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -12.037 4.218 -5.337 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -10.935 3.219 -4.410 1.00 0.00 H new ATOM 85 N CYS A 7 -10.360 2.016 -1.421 1.00 0.00 N ATOM 86 CA CYS A 7 -8.987 1.898 -0.961 1.00 0.00 C ATOM 87 C CYS A 7 -8.237 0.905 -1.837 1.00 0.00 C ATOM 88 O CYS A 7 -8.851 0.052 -2.485 1.00 0.00 O ATOM 89 CB CYS A 7 -8.958 1.450 0.506 1.00 0.00 C ATOM 90 SG CYS A 7 -9.848 -0.109 0.835 1.00 0.00 S ATOM 0 H CYS A 7 -10.798 1.128 -1.665 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.499 2.870 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.920 1.334 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.390 2.238 1.123 1.00 0.00 H new ATOM 95 N VAL A 8 -6.923 1.035 -1.889 1.00 0.00 N ATOM 96 CA VAL A 8 -6.107 0.119 -2.664 1.00 0.00 C ATOM 97 C VAL A 8 -5.758 -1.113 -1.832 1.00 0.00 C ATOM 98 O VAL A 8 -5.270 -1.011 -0.702 1.00 0.00 O ATOM 99 CB VAL A 8 -4.833 0.803 -3.216 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.023 1.449 -2.108 1.00 0.00 C ATOM 101 CG2 VAL A 8 -3.978 -0.185 -3.995 1.00 0.00 C ATOM 0 H VAL A 8 -6.400 1.764 -1.405 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.692 -0.199 -3.527 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.156 1.591 -3.897 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.136 1.919 -2.532 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.629 2.204 -1.607 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.721 0.689 -1.388 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.089 0.321 -4.372 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.679 -1.003 -3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.552 -0.582 -4.832 1.00 0.00 H new ATOM 111 N THR A 9 -6.051 -2.272 -2.393 1.00 0.00 N ATOM 112 CA THR A 9 -5.911 -3.533 -1.689 1.00 0.00 C ATOM 113 C THR A 9 -4.474 -4.045 -1.693 1.00 0.00 C ATOM 114 O THR A 9 -3.610 -3.533 -2.410 1.00 0.00 O ATOM 115 CB THR A 9 -6.839 -4.597 -2.298 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.692 -4.614 -3.726 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.289 -4.321 -1.939 1.00 0.00 C ATOM 0 H THR A 9 -6.393 -2.365 -3.350 1.00 0.00 H new ATOM 0 HA THR A 9 -6.195 -3.347 -0.653 1.00 0.00 H new ATOM 0 HB THR A 9 -6.559 -5.568 -1.890 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.284 -5.295 -4.108 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.926 -5.087 -2.381 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.404 -4.335 -0.855 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.579 -3.343 -2.322 1.00 0.00 H new ATOM 125 N ARG A 10 -4.243 -5.063 -0.873 1.00 0.00 N ATOM 126 CA ARG A 10 -2.930 -5.657 -0.694 1.00 0.00 C ATOM 127 C ARG A 10 -2.359 -6.138 -2.027 1.00 0.00 C ATOM 128 O ARG A 10 -3.009 -6.884 -2.763 1.00 0.00 O ATOM 129 CB ARG A 10 -3.050 -6.827 0.296 1.00 0.00 C ATOM 130 CG ARG A 10 -1.745 -7.274 0.947 1.00 0.00 C ATOM 131 CD ARG A 10 -0.786 -7.935 -0.037 1.00 0.00 C ATOM 132 NE ARG A 10 -1.359 -9.132 -0.649 1.00 0.00 N ATOM 133 CZ ARG A 10 -0.819 -9.763 -1.691 1.00 0.00 C ATOM 134 NH1 ARG A 10 0.325 -9.330 -2.213 1.00 0.00 N ATOM 135 NH2 ARG A 10 -1.414 -10.836 -2.199 1.00 0.00 N ATOM 0 H ARG A 10 -4.971 -5.502 -0.309 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.245 -4.907 -0.298 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.750 -6.544 1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.485 -7.679 -0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.256 -6.411 1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.968 -7.972 1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.521 -7.222 -0.817 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.136 -8.200 0.480 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.223 -9.506 -0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.790 -8.514 -1.816 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.737 -9.814 -3.011 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.285 -11.177 -1.792 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.000 -11.319 -2.997 1.00 0.00 H new ATOM 149 N GLY A 11 -1.147 -5.693 -2.329 1.00 0.00 N ATOM 150 CA GLY A 11 -0.448 -6.178 -3.506 1.00 0.00 C ATOM 151 C GLY A 11 -0.588 -5.270 -4.714 1.00 0.00 C ATOM 152 O GLY A 11 0.162 -5.407 -5.681 1.00 0.00 O ATOM 0 H GLY A 11 -0.633 -5.004 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.610 -6.292 -3.269 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.826 -7.168 -3.761 1.00 0.00 H new ATOM 156 N ASN A 12 -1.544 -4.352 -4.682 1.00 0.00 N ATOM 157 CA ASN A 12 -1.755 -3.450 -5.806 1.00 0.00 C ATOM 158 C ASN A 12 -0.859 -2.224 -5.711 1.00 0.00 C ATOM 159 O ASN A 12 -0.357 -1.886 -4.634 1.00 0.00 O ATOM 160 CB ASN A 12 -3.219 -3.027 -5.898 1.00 0.00 C ATOM 161 CG ASN A 12 -4.073 -4.054 -6.616 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.598 -4.768 -7.500 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.339 -4.139 -6.249 1.00 0.00 N ATOM 0 H ASN A 12 -2.181 -4.212 -3.897 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.491 -3.993 -6.713 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.613 -2.869 -4.894 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.287 -2.073 -6.421 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.957 -4.812 -6.702 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.698 -3.531 -5.513 1.00 0.00 H new ATOM 170 N PHE A 13 -0.664 -1.576 -6.854 1.00 0.00 N ATOM 171 CA PHE A 13 0.189 -0.399 -6.946 1.00 0.00 C ATOM 172 C PHE A 13 -0.374 0.742 -6.111 1.00 0.00 C ATOM 173 O PHE A 13 -1.573 1.026 -6.147 1.00 0.00 O ATOM 174 CB PHE A 13 0.341 0.043 -8.405 1.00 0.00 C ATOM 175 CG PHE A 13 1.284 1.199 -8.587 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.646 0.982 -8.705 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.810 2.502 -8.636 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.518 2.041 -8.869 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.678 3.564 -8.799 1.00 0.00 C ATOM 180 CZ PHE A 13 3.033 3.333 -8.915 1.00 0.00 C ATOM 0 H PHE A 13 -1.091 -1.851 -7.739 1.00 0.00 H new ATOM 0 HA PHE A 13 1.172 -0.663 -6.555 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.695 -0.801 -8.997 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.638 0.318 -8.797 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.031 -0.026 -8.668 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.250 2.688 -8.546 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.578 1.858 -8.961 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.296 4.574 -8.836 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.714 4.162 -9.042 1.00 0.00 H new ATOM 190 N CYS A 14 0.504 1.394 -5.376 1.00 0.00 N ATOM 191 CA CYS A 14 0.123 2.454 -4.468 1.00 0.00 C ATOM 192 C CYS A 14 0.964 3.705 -4.699 1.00 0.00 C ATOM 193 O CYS A 14 2.192 3.642 -4.759 1.00 0.00 O ATOM 194 CB CYS A 14 0.283 1.960 -3.029 1.00 0.00 C ATOM 195 SG CYS A 14 0.408 3.278 -1.780 1.00 0.00 S ATOM 0 H CYS A 14 1.506 1.202 -5.393 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.918 2.720 -4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.567 1.323 -2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.176 1.337 -2.970 1.00 0.00 H new ATOM 200 N ALA A 15 0.288 4.832 -4.869 1.00 0.00 N ATOM 201 CA ALA A 15 0.948 6.128 -4.917 1.00 0.00 C ATOM 202 C ALA A 15 1.179 6.607 -3.491 1.00 0.00 C ATOM 203 O ALA A 15 0.303 6.433 -2.643 1.00 0.00 O ATOM 204 CB ALA A 15 0.091 7.123 -5.687 1.00 0.00 C ATOM 0 H ALA A 15 -0.725 4.874 -4.977 1.00 0.00 H new ATOM 0 HA ALA A 15 1.905 6.042 -5.431 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.594 8.090 -5.717 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.061 6.761 -6.704 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.874 7.231 -5.192 1.00 0.00 H new ATOM 210 N THR A 16 2.342 7.211 -3.232 1.00 0.00 N ATOM 211 CA THR A 16 2.768 7.512 -1.869 1.00 0.00 C ATOM 212 C THR A 16 1.714 8.290 -1.083 1.00 0.00 C ATOM 213 O THR A 16 1.449 9.462 -1.350 1.00 0.00 O ATOM 214 CB THR A 16 4.091 8.290 -1.861 1.00 0.00 C ATOM 215 OG1 THR A 16 4.046 9.350 -2.827 1.00 0.00 O ATOM 216 CG2 THR A 16 5.262 7.368 -2.158 1.00 0.00 C ATOM 0 H THR A 16 3.004 7.500 -3.952 1.00 0.00 H new ATOM 0 HA THR A 16 2.910 6.550 -1.377 1.00 0.00 H new ATOM 0 HB THR A 16 4.231 8.716 -0.868 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.185 9.814 -2.764 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.189 7.942 -2.147 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.310 6.586 -1.400 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.128 6.914 -3.140 1.00 0.00 H new ATOM 224 N PRO A 17 1.119 7.624 -0.087 1.00 0.00 N ATOM 225 CA PRO A 17 0.018 8.161 0.714 1.00 0.00 C ATOM 226 C PRO A 17 0.455 9.249 1.685 1.00 0.00 C ATOM 227 O PRO A 17 -0.381 9.978 2.203 1.00 0.00 O ATOM 228 CB PRO A 17 -0.497 6.940 1.476 1.00 0.00 C ATOM 229 CG PRO A 17 0.690 6.056 1.612 1.00 0.00 C ATOM 230 CD PRO A 17 1.517 6.278 0.366 1.00 0.00 C ATOM 0 HA PRO A 17 -0.731 8.642 0.086 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.896 7.220 2.451 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.301 6.444 0.933 1.00 0.00 H new ATOM 0 HG2 PRO A 17 1.260 6.302 2.508 1.00 0.00 H new ATOM 0 HG3 PRO A 17 0.391 5.012 1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.585 6.228 0.581 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.308 5.523 -0.392 1.00 0.00 H new ATOM 238 N GLU A 18 1.769 9.359 1.893 1.00 0.00 N ATOM 239 CA GLU A 18 2.356 10.112 3.012 1.00 0.00 C ATOM 240 C GLU A 18 1.791 11.536 3.143 1.00 0.00 C ATOM 241 O GLU A 18 1.754 12.091 4.239 1.00 0.00 O ATOM 242 CB GLU A 18 3.884 10.154 2.833 1.00 0.00 C ATOM 243 CG GLU A 18 4.695 10.220 4.128 1.00 0.00 C ATOM 244 CD GLU A 18 4.559 11.537 4.866 1.00 0.00 C ATOM 245 OE1 GLU A 18 4.851 12.591 4.266 1.00 0.00 O ATOM 246 OE2 GLU A 18 4.183 11.522 6.057 1.00 0.00 O ATOM 0 H GLU A 18 2.465 8.925 1.286 1.00 0.00 H new ATOM 0 HA GLU A 18 2.092 9.597 3.936 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.192 9.269 2.276 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.137 11.020 2.221 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.379 9.411 4.786 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.747 10.050 3.897 1.00 0.00 H new ATOM 253 N VAL A 19 1.307 12.110 2.049 1.00 0.00 N ATOM 254 CA VAL A 19 0.780 13.474 2.088 1.00 0.00 C ATOM 255 C VAL A 19 -0.518 13.549 2.910 1.00 0.00 C ATOM 256 O VAL A 19 -0.824 14.580 3.512 1.00 0.00 O ATOM 257 CB VAL A 19 0.516 14.014 0.662 1.00 0.00 C ATOM 258 CG1 VAL A 19 0.131 15.486 0.702 1.00 0.00 C ATOM 259 CG2 VAL A 19 1.735 13.806 -0.228 1.00 0.00 C ATOM 0 H VAL A 19 1.267 11.662 1.134 1.00 0.00 H new ATOM 0 HA VAL A 19 1.538 14.094 2.567 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.318 13.454 0.239 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.049 15.843 -0.312 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.774 15.609 1.296 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.941 16.062 1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.527 14.193 -1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.589 14.334 0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.962 12.742 -0.291 1.00 0.00 H new ATOM 269 N HIS A 20 -1.273 12.456 2.948 1.00 0.00 N ATOM 270 CA HIS A 20 -2.513 12.409 3.731 1.00 0.00 C ATOM 271 C HIS A 20 -2.546 11.205 4.678 1.00 0.00 C ATOM 272 O HIS A 20 -3.201 11.243 5.718 1.00 0.00 O ATOM 273 CB HIS A 20 -3.759 12.442 2.823 1.00 0.00 C ATOM 274 CG HIS A 20 -3.626 11.695 1.530 1.00 0.00 C ATOM 275 ND1 HIS A 20 -4.275 10.511 1.274 1.00 0.00 N ATOM 276 CD2 HIS A 20 -2.927 11.987 0.408 1.00 0.00 C ATOM 277 CE1 HIS A 20 -3.976 10.107 0.053 1.00 0.00 C ATOM 278 NE2 HIS A 20 -3.162 10.984 -0.491 1.00 0.00 N ATOM 0 H HIS A 20 -1.054 11.593 2.450 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.532 13.307 4.349 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -4.603 12.031 3.376 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.999 13.482 2.601 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -4.890 10.022 1.924 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.300 12.852 0.252 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.339 9.207 -0.420 1.00 0.00 H new ATOM 287 N GLY A 21 -1.846 10.141 4.312 1.00 0.00 N ATOM 288 CA GLY A 21 -1.707 8.984 5.183 1.00 0.00 C ATOM 289 C GLY A 21 -2.640 7.842 4.826 1.00 0.00 C ATOM 290 O GLY A 21 -2.310 6.673 5.035 1.00 0.00 O ATOM 0 H GLY A 21 -1.365 10.055 3.417 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.677 8.629 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.896 9.289 6.212 1.00 0.00 H new ATOM 294 N ASP A 22 -3.793 8.172 4.272 1.00 0.00 N ATOM 295 CA ASP A 22 -4.796 7.169 3.934 1.00 0.00 C ATOM 296 C ASP A 22 -4.688 6.768 2.469 1.00 0.00 C ATOM 297 O ASP A 22 -4.288 7.588 1.648 1.00 0.00 O ATOM 298 CB ASP A 22 -6.202 7.713 4.210 1.00 0.00 C ATOM 299 CG ASP A 22 -6.554 8.892 3.321 1.00 0.00 C ATOM 300 OD1 ASP A 22 -5.895 9.949 3.436 1.00 0.00 O ATOM 301 OD2 ASP A 22 -7.495 8.777 2.507 1.00 0.00 O ATOM 0 H ASP A 22 -4.062 9.129 4.045 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.617 6.291 4.554 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.932 6.918 4.059 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.272 8.016 5.255 1.00 0.00 H new ATOM 306 N TRP A 23 -5.030 5.505 2.174 1.00 0.00 N ATOM 307 CA TRP A 23 -5.123 4.985 0.798 1.00 0.00 C ATOM 308 C TRP A 23 -5.227 3.465 0.794 1.00 0.00 C ATOM 309 O TRP A 23 -6.075 2.895 0.106 1.00 0.00 O ATOM 310 CB TRP A 23 -3.934 5.407 -0.072 1.00 0.00 C ATOM 311 CG TRP A 23 -4.346 6.293 -1.208 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.184 7.364 -1.137 1.00 0.00 C ATOM 313 CD2 TRP A 23 -3.953 6.184 -2.580 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.321 7.943 -2.369 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.581 7.234 -3.275 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.127 5.309 -3.288 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.411 7.431 -4.639 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -2.963 5.504 -4.646 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.601 6.558 -5.309 1.00 0.00 C ATOM 0 H TRP A 23 -5.252 4.810 2.887 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.028 5.419 0.372 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.202 5.928 0.545 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.442 4.518 -0.467 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.671 7.707 -0.236 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.883 8.768 -2.578 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.626 4.496 -2.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.901 8.245 -5.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.331 4.831 -5.206 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.450 6.684 -6.371 1.00 0.00 H new ATOM 330 N CYS A 24 -4.363 2.809 1.554 1.00 0.00 N ATOM 331 CA CYS A 24 -4.323 1.354 1.576 1.00 0.00 C ATOM 332 C CYS A 24 -5.455 0.795 2.434 1.00 0.00 C ATOM 333 O CYS A 24 -5.780 1.346 3.485 1.00 0.00 O ATOM 334 CB CYS A 24 -2.982 0.864 2.117 1.00 0.00 C ATOM 335 SG CYS A 24 -1.513 1.504 1.239 1.00 0.00 S ATOM 0 H CYS A 24 -3.681 3.260 2.163 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.447 0.999 0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.908 1.143 3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.966 -0.225 2.074 1.00 0.00 H new ATOM 340 N CYS A 25 -6.056 -0.297 1.971 1.00 0.00 N ATOM 341 CA CYS A 25 -7.156 -0.940 2.691 1.00 0.00 C ATOM 342 C CYS A 25 -6.707 -1.501 4.037 1.00 0.00 C ATOM 343 O CYS A 25 -5.600 -2.025 4.169 1.00 0.00 O ATOM 344 CB CYS A 25 -7.757 -2.074 1.860 1.00 0.00 C ATOM 345 SG CYS A 25 -8.524 -1.548 0.293 1.00 0.00 S ATOM 0 H CYS A 25 -5.800 -0.758 1.098 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.907 -0.170 2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.973 -2.799 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.507 -2.588 2.461 1.00 0.00 H new ATOM 350 N GLY A 26 -7.583 -1.385 5.027 1.00 0.00 N ATOM 351 CA GLY A 26 -7.353 -1.993 6.323 1.00 0.00 C ATOM 352 C GLY A 26 -6.144 -1.433 7.044 1.00 0.00 C ATOM 353 O GLY A 26 -5.991 -0.220 7.174 1.00 0.00 O ATOM 0 H GLY A 26 -8.462 -0.872 4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.236 -1.850 6.945 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.225 -3.068 6.194 1.00 0.00 H new ATOM 357 N SER A 27 -5.279 -2.326 7.499 1.00 0.00 N ATOM 358 CA SER A 27 -4.111 -1.940 8.275 1.00 0.00 C ATOM 359 C SER A 27 -2.854 -2.002 7.408 1.00 0.00 C ATOM 360 O SER A 27 -1.731 -2.076 7.916 1.00 0.00 O ATOM 361 CB SER A 27 -3.971 -2.855 9.500 1.00 0.00 C ATOM 362 OG SER A 27 -3.009 -2.357 10.417 1.00 0.00 O ATOM 0 H SER A 27 -5.365 -3.330 7.343 1.00 0.00 H new ATOM 0 HA SER A 27 -4.237 -0.914 8.620 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.936 -2.947 9.998 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.683 -3.855 9.177 1.00 0.00 H new ATOM 0 HG SER A 27 -2.208 -2.072 9.929 1.00 0.00 H new ATOM 368 N LEU A 28 -3.057 -1.978 6.096 1.00 0.00 N ATOM 369 CA LEU A 28 -1.960 -2.031 5.136 1.00 0.00 C ATOM 370 C LEU A 28 -1.081 -0.790 5.218 1.00 0.00 C ATOM 371 O LEU A 28 -1.513 0.271 5.673 1.00 0.00 O ATOM 372 CB LEU A 28 -2.505 -2.144 3.711 1.00 0.00 C ATOM 373 CG LEU A 28 -2.693 -3.555 3.139 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.347 -4.498 4.131 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.527 -3.481 1.874 1.00 0.00 C ATOM 0 H LEU A 28 -3.982 -1.922 5.669 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.361 -2.907 5.384 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.468 -1.635 3.677 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.833 -1.598 3.049 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.704 -3.955 2.917 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.458 -5.483 3.678 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.725 -4.576 5.023 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.329 -4.113 4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.661 -4.483 1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.501 -3.050 2.105 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.019 -2.856 1.139 1.00 0.00 H new ATOM 387 N LYS A 29 0.148 -0.940 4.764 1.00 0.00 N ATOM 388 CA LYS A 29 1.076 0.167 4.650 1.00 0.00 C ATOM 389 C LYS A 29 1.660 0.186 3.241 1.00 0.00 C ATOM 390 O LYS A 29 1.852 -0.867 2.630 1.00 0.00 O ATOM 391 CB LYS A 29 2.190 0.037 5.696 1.00 0.00 C ATOM 392 CG LYS A 29 3.238 1.135 5.610 1.00 0.00 C ATOM 393 CD LYS A 29 4.257 1.037 6.736 1.00 0.00 C ATOM 394 CE LYS A 29 5.007 -0.283 6.707 1.00 0.00 C ATOM 395 NZ LYS A 29 6.044 -0.352 7.770 1.00 0.00 N ATOM 0 H LYS A 29 0.532 -1.836 4.463 1.00 0.00 H new ATOM 0 HA LYS A 29 0.551 1.104 4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.745 0.048 6.691 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.678 -0.930 5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.751 1.073 4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.748 2.108 5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.967 1.860 6.656 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.750 1.146 7.695 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.302 -1.105 6.833 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.477 -0.413 5.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.534 -1.268 7.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.731 0.417 7.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.593 -0.253 8.702 1.00 0.00 H new ATOM 409 N CYS A 30 1.927 1.372 2.723 1.00 0.00 N ATOM 410 CA CYS A 30 2.421 1.510 1.361 1.00 0.00 C ATOM 411 C CYS A 30 3.940 1.384 1.327 1.00 0.00 C ATOM 412 O CYS A 30 4.661 2.281 1.767 1.00 0.00 O ATOM 413 CB CYS A 30 1.987 2.851 0.770 1.00 0.00 C ATOM 414 SG CYS A 30 2.273 3.013 -1.021 1.00 0.00 S ATOM 0 H CYS A 30 1.811 2.253 3.223 1.00 0.00 H new ATOM 0 HA CYS A 30 1.994 0.709 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.925 2.996 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.520 3.650 1.284 1.00 0.00 H new ATOM 419 N VAL A 31 4.417 0.258 0.815 1.00 0.00 N ATOM 420 CA VAL A 31 5.843 -0.013 0.738 1.00 0.00 C ATOM 421 C VAL A 31 6.231 -0.327 -0.699 1.00 0.00 C ATOM 422 O VAL A 31 5.608 -1.178 -1.336 1.00 0.00 O ATOM 423 CB VAL A 31 6.245 -1.202 1.637 1.00 0.00 C ATOM 424 CG1 VAL A 31 7.754 -1.390 1.641 1.00 0.00 C ATOM 425 CG2 VAL A 31 5.721 -1.015 3.051 1.00 0.00 C ATOM 0 H VAL A 31 3.829 -0.488 0.444 1.00 0.00 H new ATOM 0 HA VAL A 31 6.367 0.877 1.086 1.00 0.00 H new ATOM 0 HB VAL A 31 5.791 -2.104 1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.014 -2.233 2.281 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.099 -1.585 0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 31 8.232 -0.486 2.019 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.018 -1.866 3.664 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.136 -0.100 3.475 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.633 -0.945 3.030 1.00 0.00 H new ATOM 435 N SER A 32 7.243 0.369 -1.206 1.00 0.00 N ATOM 436 CA SER A 32 7.723 0.168 -2.570 1.00 0.00 C ATOM 437 C SER A 32 6.589 0.377 -3.570 1.00 0.00 C ATOM 438 O SER A 32 6.503 -0.304 -4.596 1.00 0.00 O ATOM 439 CB SER A 32 8.320 -1.233 -2.706 1.00 0.00 C ATOM 440 OG SER A 32 8.931 -1.429 -3.971 1.00 0.00 O ATOM 0 H SER A 32 7.752 1.085 -0.687 1.00 0.00 H new ATOM 0 HA SER A 32 8.501 0.900 -2.787 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.057 -1.391 -1.919 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.536 -1.977 -2.563 1.00 0.00 H new ATOM 0 HG SER A 32 8.298 -1.192 -4.680 1.00 0.00 H new ATOM 446 N ASN A 33 5.721 1.327 -3.245 1.00 0.00 N ATOM 447 CA ASN A 33 4.569 1.658 -4.071 1.00 0.00 C ATOM 448 C ASN A 33 3.591 0.493 -4.156 1.00 0.00 C ATOM 449 O ASN A 33 2.905 0.321 -5.161 1.00 0.00 O ATOM 450 CB ASN A 33 5.003 2.094 -5.473 1.00 0.00 C ATOM 451 CG ASN A 33 5.624 3.475 -5.483 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.847 3.622 -5.449 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.788 4.498 -5.500 1.00 0.00 N ATOM 0 H ASN A 33 5.797 1.891 -2.398 1.00 0.00 H new ATOM 0 HA ASN A 33 4.057 2.494 -3.594 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.719 1.374 -5.869 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.139 2.082 -6.138 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.149 5.452 -5.485 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.782 4.334 -5.528 1.00 0.00 H new ATOM 460 N SER A 34 3.546 -0.320 -3.111 1.00 0.00 N ATOM 461 CA SER A 34 2.551 -1.373 -3.006 1.00 0.00 C ATOM 462 C SER A 34 2.068 -1.499 -1.566 1.00 0.00 C ATOM 463 O SER A 34 2.864 -1.447 -0.631 1.00 0.00 O ATOM 464 CB SER A 34 3.124 -2.700 -3.510 1.00 0.00 C ATOM 465 OG SER A 34 4.360 -3.006 -2.883 1.00 0.00 O ATOM 0 H SER A 34 4.190 -0.269 -2.322 1.00 0.00 H new ATOM 0 HA SER A 34 1.696 -1.114 -3.631 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.410 -3.501 -3.319 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.265 -2.650 -4.590 1.00 0.00 H new ATOM 0 HG SER A 34 4.618 -2.269 -2.291 1.00 0.00 H new ATOM 471 N CYS A 35 0.766 -1.646 -1.387 1.00 0.00 N ATOM 472 CA CYS A 35 0.194 -1.749 -0.052 1.00 0.00 C ATOM 473 C CYS A 35 0.264 -3.179 0.461 1.00 0.00 C ATOM 474 O CYS A 35 -0.064 -4.126 -0.258 1.00 0.00 O ATOM 475 CB CYS A 35 -1.255 -1.268 -0.055 1.00 0.00 C ATOM 476 SG CYS A 35 -1.457 0.482 -0.519 1.00 0.00 S ATOM 0 H CYS A 35 0.086 -1.697 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 35 0.778 -1.114 0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.830 -1.885 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.679 -1.421 0.937 1.00 0.00 H new ATOM 481 N ARG A 36 0.694 -3.324 1.704 1.00 0.00 N ATOM 482 CA ARG A 36 0.810 -4.624 2.333 1.00 0.00 C ATOM 483 C ARG A 36 0.625 -4.490 3.835 1.00 0.00 C ATOM 484 O ARG A 36 0.966 -3.421 4.376 1.00 0.00 O ATOM 485 CB ARG A 36 2.165 -5.267 2.020 1.00 0.00 C ATOM 486 CG ARG A 36 3.357 -4.521 2.603 1.00 0.00 C ATOM 487 CD ARG A 36 4.660 -5.251 2.311 1.00 0.00 C ATOM 488 NE ARG A 36 4.618 -6.650 2.744 1.00 0.00 N ATOM 489 CZ ARG A 36 5.193 -7.652 2.079 1.00 0.00 C ATOM 490 NH1 ARG A 36 5.874 -7.416 0.962 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.089 -8.895 2.535 1.00 0.00 N ATOM 492 OXT ARG A 36 0.154 -5.452 4.471 1.00 0.00 O ATOM 0 H ARG A 36 0.971 -2.545 2.301 1.00 0.00 H new ATOM 0 HA ARG A 36 0.030 -5.271 1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.167 -6.288 2.402 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.284 -5.331 0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.399 -3.515 2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.231 -4.414 3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.866 -5.209 1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.481 -4.741 2.814 1.00 0.00 H new ATOM 0 HE ARG A 36 4.119 -6.870 3.606 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.959 -6.463 0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.311 -8.188 0.459 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.570 -9.082 3.393 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.528 -9.663 2.027 1.00 0.00 H new TER 506 ARG A 36