USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 206 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 7 GLN : amide:sc= -0.0407 K(o=-0.041,f=-1.8!) USER MOD Single : A 11 ASN : amide:sc= -0.0129 K(o=-0.013,f=-0.99) USER MOD Single : A 20 GLN : amide:sc=-0.00014 X(o=-0.00014,f=0) USER MOD ----------------------------------------------------------------- ATOM 61 N ARG A 6 2.532 7.710 -1.984 1.00 0.00 N ATOM 62 CA ARG A 6 2.639 9.019 -2.618 1.00 0.00 C ATOM 63 C ARG A 6 1.364 9.831 -2.409 1.00 0.00 C ATOM 64 O ARG A 6 1.399 10.921 -1.839 1.00 0.00 O ATOM 65 CB ARG A 6 2.916 8.862 -4.115 1.00 0.00 C ATOM 66 CG ARG A 6 3.708 10.015 -4.711 1.00 0.00 C ATOM 67 CD ARG A 6 2.839 11.248 -4.900 1.00 0.00 C ATOM 68 NE ARG A 6 3.407 12.174 -5.875 1.00 0.00 N ATOM 69 CZ ARG A 6 3.291 12.021 -7.190 1.00 0.00 C ATOM 70 NH1 ARG A 6 2.629 10.983 -7.683 1.00 0.00 N ATOM 71 NH2 ARG A 6 3.836 12.906 -8.013 1.00 0.00 N ATOM 0 HA ARG A 6 3.469 9.553 -2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.462 7.933 -4.280 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.967 8.772 -4.644 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.548 10.257 -4.059 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.126 9.713 -5.671 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.844 10.944 -5.226 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.719 11.757 -3.944 1.00 0.00 H new ATOM 0 HE ARG A 6 3.921 12.983 -5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.208 10.301 -7.053 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.541 10.867 -8.693 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.345 13.706 -7.637 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.746 12.787 -9.022 1.00 0.00 H new ATOM 85 N GLN A 7 0.242 9.291 -2.874 1.00 0.00 N ATOM 86 CA GLN A 7 -1.043 9.967 -2.738 1.00 0.00 C ATOM 87 C GLN A 7 -1.348 10.269 -1.275 1.00 0.00 C ATOM 88 O GLN A 7 -2.083 11.205 -0.964 1.00 0.00 O ATOM 89 CB GLN A 7 -2.160 9.110 -3.338 1.00 0.00 C ATOM 90 CG GLN A 7 -3.417 9.896 -3.672 1.00 0.00 C ATOM 91 CD GLN A 7 -3.322 10.609 -5.006 1.00 0.00 C ATOM 92 OE1 GLN A 7 -2.435 10.327 -5.812 1.00 0.00 O ATOM 93 NE2 GLN A 7 -4.238 11.540 -5.247 1.00 0.00 N ATOM 0 H GLN A 7 0.197 8.389 -3.348 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.987 10.911 -3.280 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.791 8.629 -4.244 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.414 8.316 -2.636 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.271 9.219 -3.686 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.603 10.628 -2.886 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.956 11.742 -4.551 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.224 12.053 -6.128 1.00 0.00 H new ATOM 102 N ALA A 8 -0.777 9.469 -0.380 1.00 0.00 N ATOM 103 CA ALA A 8 -0.986 9.652 1.051 1.00 0.00 C ATOM 104 C ALA A 8 -0.633 11.072 1.481 1.00 0.00 C ATOM 105 O ALA A 8 -1.222 11.612 2.417 1.00 0.00 O ATOM 106 CB ALA A 8 -0.165 8.641 1.838 1.00 0.00 C ATOM 0 H ALA A 8 -0.166 8.688 -0.621 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.043 9.489 1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.331 8.789 2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.468 7.631 1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.893 8.777 1.613 1.00 0.00 H new ATOM 112 N ARG A 9 0.332 11.671 0.791 1.00 0.00 N ATOM 113 CA ARG A 9 0.764 13.028 1.102 1.00 0.00 C ATOM 114 C ARG A 9 -0.271 14.049 0.638 1.00 0.00 C ATOM 115 O ARG A 9 -0.382 15.136 1.205 1.00 0.00 O ATOM 116 CB ARG A 9 2.114 13.320 0.444 1.00 0.00 C ATOM 117 CG ARG A 9 2.966 14.315 1.216 1.00 0.00 C ATOM 118 CD ARG A 9 3.589 13.677 2.448 1.00 0.00 C ATOM 119 NE ARG A 9 4.827 14.345 2.842 1.00 0.00 N ATOM 120 CZ ARG A 9 5.689 13.837 3.716 1.00 0.00 C ATOM 121 NH1 ARG A 9 5.451 12.662 4.282 1.00 0.00 N ATOM 122 NH2 ARG A 9 6.794 14.504 4.024 1.00 0.00 N ATOM 0 H ARG A 9 0.829 11.238 0.013 1.00 0.00 H new ATOM 0 HA ARG A 9 0.869 13.109 2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.667 12.386 0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.943 13.704 -0.561 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.753 14.702 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.353 15.165 1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.879 13.713 3.274 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.792 12.625 2.248 1.00 0.00 H new ATOM 0 HE ARG A 9 5.041 15.250 2.424 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.604 12.145 4.047 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.115 12.275 4.953 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.982 15.408 3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.455 14.113 4.695 1.00 0.00 H new ATOM 136 N ARG A 10 -1.026 13.690 -0.395 1.00 0.00 N ATOM 137 CA ARG A 10 -2.050 14.575 -0.936 1.00 0.00 C ATOM 138 C ARG A 10 -3.337 14.478 -0.122 1.00 0.00 C ATOM 139 O ARG A 10 -4.094 15.443 -0.022 1.00 0.00 O ATOM 140 CB ARG A 10 -2.332 14.229 -2.399 1.00 0.00 C ATOM 141 CG ARG A 10 -1.159 14.502 -3.327 1.00 0.00 C ATOM 142 CD ARG A 10 -1.629 14.928 -4.709 1.00 0.00 C ATOM 143 NE ARG A 10 -1.930 16.355 -4.770 1.00 0.00 N ATOM 144 CZ ARG A 10 -2.656 16.913 -5.731 1.00 0.00 C ATOM 145 NH1 ARG A 10 -3.154 16.167 -6.708 1.00 0.00 N ATOM 146 NH2 ARG A 10 -2.887 18.220 -5.718 1.00 0.00 N ATOM 0 H ARG A 10 -0.948 12.793 -0.874 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.679 15.598 -0.877 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.602 13.175 -2.469 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.194 14.802 -2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.529 15.282 -2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.544 13.606 -3.411 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.860 14.688 -5.443 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.518 14.358 -4.981 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.562 16.957 -4.033 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.979 15.162 -6.722 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.712 16.598 -7.445 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.506 18.798 -4.969 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.445 18.647 -6.458 1.00 0.00 H new ATOM 160 N ASN A 11 -3.578 13.306 0.457 1.00 0.00 N ATOM 161 CA ASN A 11 -4.774 13.082 1.261 1.00 0.00 C ATOM 162 C ASN A 11 -4.574 13.587 2.687 1.00 0.00 C ATOM 163 O ASN A 11 -5.529 13.977 3.358 1.00 0.00 O ATOM 164 CB ASN A 11 -5.130 11.595 1.280 1.00 0.00 C ATOM 165 CG ASN A 11 -5.602 11.096 -0.072 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.156 11.855 -0.868 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.386 9.813 -0.338 1.00 0.00 N ATOM 0 H ASN A 11 -2.961 12.497 0.384 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.595 13.639 0.809 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.259 11.020 1.593 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.910 11.420 2.021 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.683 9.420 -1.231 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.923 9.220 0.351 1.00 0.00 H new ATOM 174 N ARG A 12 -3.325 13.577 3.142 1.00 0.00 N ATOM 175 CA ARG A 12 -2.999 14.033 4.487 1.00 0.00 C ATOM 176 C ARG A 12 -3.136 15.549 4.596 1.00 0.00 C ATOM 177 O ARG A 12 -3.578 16.070 5.620 1.00 0.00 O ATOM 178 CB ARG A 12 -1.576 13.611 4.861 1.00 0.00 C ATOM 179 CG ARG A 12 -1.086 14.213 6.167 1.00 0.00 C ATOM 180 CD ARG A 12 -0.032 15.283 5.926 1.00 0.00 C ATOM 181 NE ARG A 12 0.061 16.221 7.042 1.00 0.00 N ATOM 182 CZ ARG A 12 0.723 15.964 8.165 1.00 0.00 C ATOM 183 NH1 ARG A 12 1.348 14.805 8.320 1.00 0.00 N ATOM 184 NH2 ARG A 12 0.762 16.868 9.135 1.00 0.00 N ATOM 0 H ARG A 12 -2.523 13.258 2.599 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.702 13.571 5.180 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.536 12.524 4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.897 13.902 4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.928 14.645 6.708 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.671 13.427 6.798 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.937 14.809 5.769 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.271 15.828 5.013 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.408 17.123 6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.321 14.108 7.576 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.855 14.611 9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.284 17.761 9.019 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.270 16.670 9.997 1.00 0.00 H new ATOM 198 N ARG A 13 -2.753 16.250 3.534 1.00 0.00 N ATOM 199 CA ARG A 13 -2.832 17.706 3.511 1.00 0.00 C ATOM 200 C ARG A 13 -4.267 18.169 3.274 1.00 0.00 C ATOM 201 O ARG A 13 -4.717 19.153 3.860 1.00 0.00 O ATOM 202 CB ARG A 13 -1.916 18.270 2.423 1.00 0.00 C ATOM 203 CG ARG A 13 -2.229 17.746 1.031 1.00 0.00 C ATOM 204 CD ARG A 13 -1.277 18.319 -0.007 1.00 0.00 C ATOM 205 NE ARG A 13 -0.030 17.562 -0.082 1.00 0.00 N ATOM 206 CZ ARG A 13 0.906 17.778 -1.000 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.737 18.722 -1.915 1.00 0.00 N ATOM 208 NH2 ARG A 13 2.015 17.048 -1.003 1.00 0.00 N ATOM 0 H ARG A 13 -2.385 15.834 2.679 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.504 18.078 4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.997 19.357 2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.882 18.028 2.669 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.162 16.658 1.027 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.255 18.003 0.767 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.761 18.317 -0.983 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.056 19.358 0.238 1.00 0.00 H new ATOM 0 HE ARG A 13 0.131 16.828 0.608 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.113 19.285 -1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.457 18.885 -2.618 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.149 16.321 -0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.733 17.214 -1.708 1.00 0.00 H new ATOM 222 N ARG A 14 -4.979 17.453 2.409 1.00 0.00 N ATOM 223 CA ARG A 14 -6.361 17.791 2.093 1.00 0.00 C ATOM 224 C ARG A 14 -7.210 17.851 3.360 1.00 0.00 C ATOM 225 O ARG A 14 -8.168 18.620 3.442 1.00 0.00 O ATOM 226 CB ARG A 14 -6.950 16.767 1.121 1.00 0.00 C ATOM 227 CG ARG A 14 -7.958 17.359 0.150 1.00 0.00 C ATOM 228 CD ARG A 14 -7.967 16.608 -1.172 1.00 0.00 C ATOM 229 NE ARG A 14 -8.917 15.499 -1.165 1.00 0.00 N ATOM 230 CZ ARG A 14 -10.235 15.660 -1.131 1.00 0.00 C ATOM 231 NH1 ARG A 14 -10.756 16.879 -1.101 1.00 0.00 N ATOM 232 NH2 ARG A 14 -11.035 14.601 -1.127 1.00 0.00 N ATOM 0 H ARG A 14 -4.621 16.636 1.915 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.369 18.775 1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.139 16.308 0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.431 15.972 1.691 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.953 17.328 0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.720 18.408 -0.028 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.220 17.297 -1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.967 16.227 -1.379 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.548 14.548 -1.187 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.144 17.695 -1.104 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.768 17.000 -1.075 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.638 13.662 -1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.047 14.726 -1.101 1.00 0.00 H new ATOM 246 N ARG A 15 -6.851 17.034 4.345 1.00 0.00 N ATOM 247 CA ARG A 15 -7.580 16.993 5.607 1.00 0.00 C ATOM 248 C ARG A 15 -7.695 18.388 6.215 1.00 0.00 C ATOM 249 O ARG A 15 -8.768 18.797 6.658 1.00 0.00 O ATOM 250 CB ARG A 15 -6.884 16.052 6.592 1.00 0.00 C ATOM 251 CG ARG A 15 -7.300 14.598 6.443 1.00 0.00 C ATOM 252 CD ARG A 15 -8.733 14.379 6.903 1.00 0.00 C ATOM 253 NE ARG A 15 -8.916 14.726 8.309 1.00 0.00 N ATOM 254 CZ ARG A 15 -8.531 13.949 9.315 1.00 0.00 C ATOM 255 NH1 ARG A 15 -7.944 12.785 9.070 1.00 0.00 N ATOM 256 NH2 ARG A 15 -8.732 14.334 10.568 1.00 0.00 N ATOM 0 H ARG A 15 -6.060 16.392 4.293 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.584 16.620 5.405 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.805 16.128 6.454 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.099 16.380 7.609 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.201 14.295 5.401 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.629 13.965 7.024 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.406 14.980 6.291 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.008 13.336 6.749 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.365 15.615 8.531 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.788 12.485 8.108 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.649 12.190 9.844 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.183 15.228 10.761 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.436 13.736 11.339 1.00 0.00 H new ATOM 270 N TRP A 16 -6.582 19.114 6.232 1.00 0.00 N ATOM 271 CA TRP A 16 -6.558 20.463 6.785 1.00 0.00 C ATOM 272 C TRP A 16 -7.427 21.405 5.960 1.00 0.00 C ATOM 273 O TRP A 16 -8.194 22.197 6.509 1.00 0.00 O ATOM 274 CB TRP A 16 -5.123 20.988 6.839 1.00 0.00 C ATOM 275 CG TRP A 16 -4.212 20.144 7.678 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.015 19.605 7.300 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.426 19.740 9.035 1.00 0.00 C ATOM 278 NE1 TRP A 16 -2.472 18.890 8.341 1.00 0.00 N ATOM 279 CE2 TRP A 16 -3.317 18.959 9.416 1.00 0.00 C ATOM 280 CE3 TRP A 16 -5.444 19.965 9.965 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.202 18.402 10.687 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -5.328 19.411 11.226 1.00 0.00 C ATOM 283 CH2 TRP A 16 -4.214 18.637 11.578 1.00 0.00 C ATOM 0 H TRP A 16 -5.685 18.791 5.869 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.960 20.422 7.797 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.725 21.042 5.826 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.130 22.004 7.233 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.562 19.723 6.327 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.584 18.389 8.316 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.306 20.561 9.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -2.344 17.805 10.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.109 19.578 11.953 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.153 18.218 12.571 1.00 0.00 H new ATOM 294 N ARG A 17 -7.303 21.315 4.640 1.00 0.00 N ATOM 295 CA ARG A 17 -8.077 22.162 3.740 1.00 0.00 C ATOM 296 C ARG A 17 -9.574 21.953 3.951 1.00 0.00 C ATOM 297 O ARG A 17 -10.348 22.909 3.958 1.00 0.00 O ATOM 298 CB ARG A 17 -7.709 21.865 2.285 1.00 0.00 C ATOM 299 CG ARG A 17 -7.887 23.056 1.358 1.00 0.00 C ATOM 300 CD ARG A 17 -9.357 23.346 1.098 1.00 0.00 C ATOM 301 NE ARG A 17 -9.560 24.063 -0.158 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.719 24.096 -0.807 1.00 0.00 C ATOM 303 NH1 ARG A 17 -11.773 23.456 -0.320 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.825 24.771 -1.944 1.00 0.00 N ATOM 0 H ARG A 17 -6.674 20.664 4.170 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.838 23.202 3.963 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.672 21.533 2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.323 21.040 1.925 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.414 23.934 1.798 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.381 22.861 0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.913 22.409 1.074 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.761 23.935 1.921 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.769 24.566 -0.559 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.695 22.937 0.555 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.662 23.483 -0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.016 25.265 -2.321 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.715 24.796 -2.441 1.00 0.00 H new ATOM 318 N GLU A 18 -9.973 20.696 4.121 1.00 0.00 N ATOM 319 CA GLU A 18 -11.377 20.363 4.331 1.00 0.00 C ATOM 320 C GLU A 18 -11.864 20.883 5.680 1.00 0.00 C ATOM 321 O GLU A 18 -13.011 21.312 5.814 1.00 0.00 O ATOM 322 CB GLU A 18 -11.582 18.849 4.252 1.00 0.00 C ATOM 323 CG GLU A 18 -11.692 18.323 2.830 1.00 0.00 C ATOM 324 CD GLU A 18 -12.377 16.972 2.760 1.00 0.00 C ATOM 325 OE1 GLU A 18 -12.514 16.321 3.817 1.00 0.00 O ATOM 326 OE2 GLU A 18 -12.776 16.565 1.649 1.00 0.00 O ATOM 0 H GLU A 18 -9.344 19.893 4.117 1.00 0.00 H new ATOM 0 HA GLU A 18 -11.959 20.843 3.544 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -10.750 18.352 4.751 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.487 18.584 4.799 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.246 19.039 2.223 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.695 18.243 2.398 1.00 0.00 H new ATOM 333 N ARG A 19 -10.986 20.842 6.676 1.00 0.00 N ATOM 334 CA ARG A 19 -11.326 21.308 8.015 1.00 0.00 C ATOM 335 C ARG A 19 -11.596 22.810 8.016 1.00 0.00 C ATOM 336 O ARG A 19 -12.341 23.315 8.855 1.00 0.00 O ATOM 337 CB ARG A 19 -10.197 20.981 8.994 1.00 0.00 C ATOM 338 CG ARG A 19 -10.568 21.211 10.450 1.00 0.00 C ATOM 339 CD ARG A 19 -9.338 21.481 11.302 1.00 0.00 C ATOM 340 NE ARG A 19 -8.681 22.732 10.933 1.00 0.00 N ATOM 341 CZ ARG A 19 -7.810 23.363 11.714 1.00 0.00 C ATOM 342 NH1 ARG A 19 -7.494 22.862 12.900 1.00 0.00 N ATOM 343 NH2 ARG A 19 -7.254 24.497 11.309 1.00 0.00 N ATOM 0 H ARG A 19 -10.033 20.491 6.581 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.233 20.793 8.332 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.904 19.939 8.863 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.327 21.590 8.749 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.255 22.054 10.523 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.094 20.337 10.835 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.626 21.519 12.353 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.634 20.656 11.194 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.903 23.144 10.027 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.920 21.990 13.215 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.825 23.348 13.497 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.495 24.886 10.397 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.586 24.980 11.909 1.00 0.00 H new ATOM 357 N GLN A 20 -10.985 23.516 7.071 1.00 0.00 N ATOM 358 CA GLN A 20 -11.159 24.960 6.964 1.00 0.00 C ATOM 359 C GLN A 20 -12.500 25.301 6.323 1.00 0.00 C ATOM 360 O GLN A 20 -13.057 26.373 6.560 1.00 0.00 O ATOM 361 CB GLN A 20 -10.019 25.573 6.148 1.00 0.00 C ATOM 362 CG GLN A 20 -9.659 26.987 6.574 1.00 0.00 C ATOM 363 CD GLN A 20 -8.388 27.489 5.917 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.415 28.432 5.125 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.265 26.859 6.241 1.00 0.00 N ATOM 0 H GLN A 20 -10.365 23.112 6.369 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.142 25.378 7.970 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.137 24.939 6.238 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.300 25.580 5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.481 27.658 6.325 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.540 27.017 7.657 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.288 26.082 6.902 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.379 27.152 5.829 1.00 0.00 H new ATOM 374 N ARG A 21 -13.012 24.383 5.510 1.00 0.00 N ATOM 375 CA ARG A 21 -14.287 24.588 4.833 1.00 0.00 C ATOM 376 C ARG A 21 -15.378 24.962 5.831 1.00 0.00 C ATOM 377 O ARG A 21 -16.327 25.668 5.492 1.00 0.00 O ATOM 378 CB ARG A 21 -14.691 23.326 4.068 1.00 0.00 C ATOM 379 CG ARG A 21 -15.578 23.600 2.865 1.00 0.00 C ATOM 380 CD ARG A 21 -16.504 22.429 2.577 1.00 0.00 C ATOM 381 NE ARG A 21 -17.128 22.536 1.261 1.00 0.00 N ATOM 382 CZ ARG A 21 -18.076 23.418 0.966 1.00 0.00 C ATOM 383 NH1 ARG A 21 -18.508 24.266 1.889 1.00 0.00 N ATOM 384 NH2 ARG A 21 -18.595 23.453 -0.255 1.00 0.00 N ATOM 0 H ARG A 21 -12.564 23.490 5.304 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.167 25.410 4.127 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.791 22.810 3.735 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.212 22.651 4.747 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.170 24.497 3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.957 23.798 1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.940 21.498 2.636 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -17.278 22.382 3.343 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.819 21.898 0.528 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.112 24.242 2.829 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -19.236 24.942 1.659 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -18.266 22.802 -0.968 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -19.323 24.131 -0.480 1.00 0.00 H new ATOM 398 N ALA A 22 -15.236 24.483 7.063 1.00 0.00 N ATOM 399 CA ALA A 22 -16.209 24.768 8.110 1.00 0.00 C ATOM 400 C ALA A 22 -16.183 26.243 8.496 1.00 0.00 C ATOM 401 O ALA A 22 -17.226 26.847 8.745 1.00 0.00 O ATOM 402 CB ALA A 22 -15.942 23.898 9.329 1.00 0.00 C ATOM 0 H ALA A 22 -14.457 23.896 7.360 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.201 24.537 7.722 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.676 24.121 10.103 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.018 22.847 9.050 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.941 24.101 9.709 1.00 0.00 H new ATOM 408 N ALA A 23 -14.986 26.818 8.543 1.00 0.00 N ATOM 409 CA ALA A 23 -14.826 28.223 8.897 1.00 0.00 C ATOM 410 C ALA A 23 -15.021 29.121 7.680 1.00 0.00 C ATOM 411 O ALA A 23 -15.831 30.047 7.704 1.00 0.00 O ATOM 412 CB ALA A 23 -13.455 28.458 9.515 1.00 0.00 C ATOM 0 H ALA A 23 -14.112 26.332 8.340 1.00 0.00 H new ATOM 0 HA ALA A 23 -15.592 28.478 9.630 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.349 29.511 9.775 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.352 27.850 10.414 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.681 28.181 8.799 1.00 0.00 H new ATOM 418 N ALA A 24 -14.273 28.841 6.618 1.00 0.00 N ATOM 419 CA ALA A 24 -14.365 29.624 5.392 1.00 0.00 C ATOM 420 C ALA A 24 -15.770 29.557 4.803 1.00 0.00 C ATOM 421 O ALA A 24 -16.317 30.568 4.363 1.00 0.00 O ATOM 422 CB ALA A 24 -13.341 29.136 4.377 1.00 0.00 C ATOM 0 H ALA A 24 -13.597 28.078 6.582 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.151 30.664 5.637 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.420 29.729 3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.339 29.241 4.792 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.530 28.088 4.145 1.00 0.00 H new ATOM 428 N ALA A 25 -16.348 28.361 4.797 1.00 0.00 N ATOM 429 CA ALA A 25 -17.690 28.164 4.263 1.00 0.00 C ATOM 430 C ALA A 25 -18.694 27.907 5.382 1.00 0.00 C ATOM 431 O ALA A 25 -18.512 27.001 6.196 1.00 0.00 O ATOM 432 CB ALA A 25 -17.698 27.012 3.269 1.00 0.00 C ATOM 0 H ALA A 25 -15.908 27.514 5.156 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.987 29.077 3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.706 26.876 2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -17.017 27.236 2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.376 26.098 3.768 1.00 0.00 H new ATOM 438 N ARG A 26 -19.753 28.709 5.417 1.00 0.00 N ATOM 439 CA ARG A 26 -20.784 28.569 6.437 1.00 0.00 C ATOM 440 C ARG A 26 -22.009 27.852 5.877 1.00 0.00 C ATOM 441 O ARG A 26 -23.079 27.863 6.487 1.00 0.00 O ATOM 442 CB ARG A 26 -21.186 29.943 6.978 1.00 0.00 C ATOM 443 CG ARG A 26 -20.170 30.540 7.938 1.00 0.00 C ATOM 444 CD ARG A 26 -20.802 31.597 8.830 1.00 0.00 C ATOM 445 NE ARG A 26 -21.110 32.821 8.096 1.00 0.00 N ATOM 446 CZ ARG A 26 -21.350 33.989 8.682 1.00 0.00 C ATOM 447 NH1 ARG A 26 -21.317 34.090 10.004 1.00 0.00 N ATOM 448 NH2 ARG A 26 -21.622 35.059 7.946 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.947 27.256 4.804 1.00 0.00 O ATOM 0 H ARG A 26 -19.919 29.463 4.750 1.00 0.00 H new ATOM 0 HA ARG A 26 -20.375 27.971 7.252 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -21.328 30.627 6.141 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -22.147 29.857 7.486 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.742 29.750 8.555 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -19.350 30.982 7.373 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -21.716 31.199 9.271 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -20.125 31.828 9.653 1.00 0.00 H new ATOM 0 HE ARG A 26 -21.143 32.777 7.077 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -21.107 33.270 10.573 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -21.502 34.988 10.452 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -21.647 34.985 6.929 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -21.806 35.955 8.397 1.00 0.00 H new