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= -0.163 K(o=-0.16,f=-2.2!) USER MOD Single : A 11 ASN : amide:sc= -0.353 K(o=-0.35,f=-2.2) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 61 N ARG A 6 1.588 6.913 -0.102 1.00 0.00 N ATOM 62 CA ARG A 6 2.570 7.774 -0.750 1.00 0.00 C ATOM 63 C ARG A 6 1.895 8.988 -1.382 1.00 0.00 C ATOM 64 O ARG A 6 2.207 10.129 -1.042 1.00 0.00 O ATOM 65 CB ARG A 6 3.341 6.993 -1.816 1.00 0.00 C ATOM 66 CG ARG A 6 4.670 7.627 -2.193 1.00 0.00 C ATOM 67 CD ARG A 6 5.163 7.126 -3.542 1.00 0.00 C ATOM 68 NE ARG A 6 6.268 7.932 -4.054 1.00 0.00 N ATOM 69 CZ ARG A 6 6.803 7.765 -5.258 1.00 0.00 C ATOM 70 NH1 ARG A 6 6.336 6.827 -6.070 1.00 0.00 N ATOM 71 NH2 ARG A 6 7.806 8.538 -5.653 1.00 0.00 N ATOM 0 HA ARG A 6 3.268 8.123 0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.521 5.981 -1.454 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.723 6.907 -2.710 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.562 8.711 -2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.412 7.402 -1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.484 6.089 -3.448 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.341 7.142 -4.257 1.00 0.00 H new ATOM 0 HE ARG A 6 6.650 8.663 -3.454 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.564 6.231 -5.771 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.749 6.701 -6.994 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.167 9.262 -5.032 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.216 8.409 -6.578 1.00 0.00 H new ATOM 85 N GLN A 7 0.972 8.733 -2.302 1.00 0.00 N ATOM 86 CA GLN A 7 0.255 9.806 -2.982 1.00 0.00 C ATOM 87 C GLN A 7 -0.516 10.664 -1.984 1.00 0.00 C ATOM 88 O GLN A 7 -0.754 11.847 -2.222 1.00 0.00 O ATOM 89 CB GLN A 7 -0.706 9.226 -4.022 1.00 0.00 C ATOM 90 CG GLN A 7 -1.261 10.265 -4.983 1.00 0.00 C ATOM 91 CD GLN A 7 -0.375 10.472 -6.196 1.00 0.00 C ATOM 92 OE1 GLN A 7 0.548 9.695 -6.444 1.00 0.00 O ATOM 93 NE2 GLN A 7 -0.652 11.523 -6.959 1.00 0.00 N ATOM 0 H GLN A 7 0.702 7.794 -2.594 1.00 0.00 H new ATOM 0 HA GLN A 7 0.988 10.436 -3.485 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.188 8.455 -4.593 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.535 8.740 -3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.254 9.957 -5.311 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.379 11.213 -4.458 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.427 12.140 -6.715 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.090 11.713 -7.789 1.00 0.00 H new ATOM 102 N ALA A 8 -0.903 10.058 -0.866 1.00 0.00 N ATOM 103 CA ALA A 8 -1.645 10.767 0.169 1.00 0.00 C ATOM 104 C ALA A 8 -0.774 11.822 0.844 1.00 0.00 C ATOM 105 O ALA A 8 -1.280 12.807 1.382 1.00 0.00 O ATOM 106 CB ALA A 8 -2.182 9.786 1.200 1.00 0.00 C ATOM 0 H ALA A 8 -0.715 9.078 -0.654 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.485 11.275 -0.305 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.734 10.330 1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.846 9.073 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.351 9.252 1.661 1.00 0.00 H new ATOM 112 N ARG A 9 0.537 11.608 0.812 1.00 0.00 N ATOM 113 CA ARG A 9 1.478 12.540 1.422 1.00 0.00 C ATOM 114 C ARG A 9 1.242 13.960 0.917 1.00 0.00 C ATOM 115 O ARG A 9 1.295 14.920 1.687 1.00 0.00 O ATOM 116 CB ARG A 9 2.917 12.114 1.124 1.00 0.00 C ATOM 117 CG ARG A 9 3.922 12.596 2.157 1.00 0.00 C ATOM 118 CD ARG A 9 3.872 11.751 3.420 1.00 0.00 C ATOM 119 NE ARG A 9 4.957 12.078 4.341 1.00 0.00 N ATOM 120 CZ ARG A 9 5.114 11.499 5.526 1.00 0.00 C ATOM 121 NH1 ARG A 9 4.261 10.569 5.932 1.00 0.00 N ATOM 122 NH2 ARG A 9 6.127 11.851 6.308 1.00 0.00 N ATOM 0 H ARG A 9 0.972 10.798 0.370 1.00 0.00 H new ATOM 0 HA ARG A 9 1.318 12.525 2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.960 11.026 1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.204 12.496 0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.926 12.560 1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.718 13.637 2.406 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.915 11.902 3.919 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.929 10.696 3.153 1.00 0.00 H new ATOM 0 HE ARG A 9 5.631 12.790 4.059 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.481 10.296 5.334 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.384 10.126 6.843 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.785 12.566 5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.247 11.406 7.218 1.00 0.00 H new ATOM 136 N ARG A 10 0.982 14.086 -0.380 1.00 0.00 N ATOM 137 CA ARG A 10 0.739 15.389 -0.988 1.00 0.00 C ATOM 138 C ARG A 10 -0.730 15.780 -0.866 1.00 0.00 C ATOM 139 O ARG A 10 -1.068 16.963 -0.837 1.00 0.00 O ATOM 140 CB ARG A 10 1.154 15.373 -2.460 1.00 0.00 C ATOM 141 CG ARG A 10 0.496 14.267 -3.267 1.00 0.00 C ATOM 142 CD ARG A 10 0.524 14.571 -4.757 1.00 0.00 C ATOM 143 NE ARG A 10 1.872 14.471 -5.310 1.00 0.00 N ATOM 144 CZ ARG A 10 2.173 14.771 -6.569 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.228 15.188 -7.399 1.00 0.00 N ATOM 146 NH2 ARG A 10 3.423 14.655 -6.998 1.00 0.00 N ATOM 0 H ARG A 10 0.934 13.302 -1.030 1.00 0.00 H new ATOM 0 HA ARG A 10 1.339 16.128 -0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.906 16.335 -2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.236 15.261 -2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.008 13.323 -3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.536 14.141 -2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.135 13.879 -5.281 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.135 15.574 -4.930 1.00 0.00 H new ATOM 0 HE ARG A 10 2.623 14.154 -4.697 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.266 15.280 -7.072 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.462 15.417 -8.365 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.153 14.335 -6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.654 14.885 -7.964 1.00 0.00 H new ATOM 160 N ASN A 11 -1.601 14.778 -0.797 1.00 0.00 N ATOM 161 CA ASN A 11 -3.034 15.017 -0.680 1.00 0.00 C ATOM 162 C ASN A 11 -3.359 15.758 0.613 1.00 0.00 C ATOM 163 O ASN A 11 -4.363 16.465 0.701 1.00 0.00 O ATOM 164 CB ASN A 11 -3.799 13.693 -0.728 1.00 0.00 C ATOM 165 CG ASN A 11 -3.642 12.982 -2.059 1.00 0.00 C ATOM 166 OD1 ASN A 11 -2.987 13.487 -2.971 1.00 0.00 O ATOM 167 ND2 ASN A 11 -4.245 11.805 -2.176 1.00 0.00 N ATOM 0 H ASN A 11 -1.339 13.793 -0.820 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.343 15.638 -1.521 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.445 13.043 0.072 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.856 13.881 -0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.176 11.281 -3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.778 11.425 -1.394 1.00 0.00 H new ATOM 174 N ARG A 12 -2.502 15.590 1.616 1.00 0.00 N ATOM 175 CA ARG A 12 -2.697 16.242 2.905 1.00 0.00 C ATOM 176 C ARG A 12 -2.908 17.743 2.728 1.00 0.00 C ATOM 177 O ARG A 12 -3.629 18.374 3.502 1.00 0.00 O ATOM 178 CB ARG A 12 -1.495 15.989 3.816 1.00 0.00 C ATOM 179 CG ARG A 12 -0.261 16.789 3.433 1.00 0.00 C ATOM 180 CD ARG A 12 0.958 16.350 4.229 1.00 0.00 C ATOM 181 NE ARG A 12 0.950 16.892 5.585 1.00 0.00 N ATOM 182 CZ ARG A 12 1.882 16.618 6.491 1.00 0.00 C ATOM 183 NH1 ARG A 12 2.891 15.813 6.187 1.00 0.00 N ATOM 184 NH2 ARG A 12 1.807 17.150 7.704 1.00 0.00 N ATOM 0 H ARG A 12 -1.666 15.008 1.560 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.589 15.819 3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.770 16.231 4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.250 14.927 3.794 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.064 16.668 2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.446 17.849 3.604 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.989 15.261 4.274 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.863 16.674 3.715 1.00 0.00 H new ATOM 0 HE ARG A 12 0.187 17.515 5.851 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.953 15.402 5.255 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.605 15.604 6.885 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.033 17.770 7.942 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.523 16.939 8.399 1.00 0.00 H new ATOM 198 N ARG A 13 -2.274 18.309 1.706 1.00 0.00 N ATOM 199 CA ARG A 13 -2.390 19.735 1.430 1.00 0.00 C ATOM 200 C ARG A 13 -3.756 20.064 0.833 1.00 0.00 C ATOM 201 O ARG A 13 -4.324 21.122 1.103 1.00 0.00 O ATOM 202 CB ARG A 13 -1.283 20.183 0.474 1.00 0.00 C ATOM 203 CG ARG A 13 0.119 19.909 0.994 1.00 0.00 C ATOM 204 CD ARG A 13 0.539 20.937 2.032 1.00 0.00 C ATOM 205 NE ARG A 13 0.549 22.292 1.488 1.00 0.00 N ATOM 206 CZ ARG A 13 1.548 22.786 0.765 1.00 0.00 C ATOM 207 NH1 ARG A 13 2.612 22.041 0.502 1.00 0.00 N ATOM 208 NH2 ARG A 13 1.484 24.029 0.305 1.00 0.00 N ATOM 0 H ARG A 13 -1.675 17.801 1.056 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.286 20.272 2.373 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.413 19.675 -0.482 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.389 21.251 0.284 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.157 18.912 1.432 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.825 19.920 0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.142 20.893 2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.532 20.689 2.406 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.255 22.892 1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.665 21.086 0.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.377 22.423 -0.053 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.667 24.606 0.506 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.251 24.408 -0.250 1.00 0.00 H new ATOM 222 N ARG A 14 -4.276 19.150 0.020 1.00 0.00 N ATOM 223 CA ARG A 14 -5.573 19.343 -0.616 1.00 0.00 C ATOM 224 C ARG A 14 -6.705 19.176 0.395 1.00 0.00 C ATOM 225 O ARG A 14 -7.637 19.978 0.435 1.00 0.00 O ATOM 226 CB ARG A 14 -5.753 18.352 -1.767 1.00 0.00 C ATOM 227 CG ARG A 14 -4.576 18.315 -2.728 1.00 0.00 C ATOM 228 CD ARG A 14 -4.440 19.622 -3.493 1.00 0.00 C ATOM 229 NE ARG A 14 -3.340 19.583 -4.452 1.00 0.00 N ATOM 230 CZ ARG A 14 -2.869 20.657 -5.075 1.00 0.00 C ATOM 231 NH1 ARG A 14 -3.399 21.849 -4.839 1.00 0.00 N ATOM 232 NH2 ARG A 14 -1.865 20.541 -5.934 1.00 0.00 N ATOM 0 H ARG A 14 -3.819 18.269 -0.213 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.608 20.358 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.907 17.354 -1.356 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.655 18.611 -2.321 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.658 18.120 -2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.705 17.492 -3.431 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.371 19.833 -4.018 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.279 20.439 -2.789 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.909 18.681 -4.655 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.170 21.942 -4.178 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.036 22.673 -5.319 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.453 19.626 -6.117 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.504 21.367 -6.412 1.00 0.00 H new ATOM 246 N ARG A 15 -6.615 18.129 1.208 1.00 0.00 N ATOM 247 CA ARG A 15 -7.631 17.856 2.217 1.00 0.00 C ATOM 248 C ARG A 15 -7.744 19.015 3.203 1.00 0.00 C ATOM 249 O ARG A 15 -8.827 19.311 3.706 1.00 0.00 O ATOM 250 CB ARG A 15 -7.301 16.564 2.967 1.00 0.00 C ATOM 251 CG ARG A 15 -7.833 15.312 2.288 1.00 0.00 C ATOM 252 CD ARG A 15 -7.143 14.061 2.808 1.00 0.00 C ATOM 253 NE ARG A 15 -7.719 13.604 4.070 1.00 0.00 N ATOM 254 CZ ARG A 15 -7.565 12.373 4.545 1.00 0.00 C ATOM 255 NH1 ARG A 15 -6.857 11.480 3.866 1.00 0.00 N ATOM 256 NH2 ARG A 15 -8.119 12.032 5.701 1.00 0.00 N ATOM 0 H ARG A 15 -5.849 17.456 1.188 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.589 17.739 1.710 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.219 16.480 3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.713 16.623 3.974 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.907 15.233 2.457 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.685 15.390 1.211 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.222 13.268 2.065 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.081 14.263 2.946 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.270 14.266 4.616 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.429 11.738 2.977 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.740 10.536 4.233 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.664 12.715 6.227 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.000 11.086 6.064 1.00 0.00 H new ATOM 270 N TRP A 16 -6.618 19.665 3.475 1.00 0.00 N ATOM 271 CA TRP A 16 -6.590 20.791 4.401 1.00 0.00 C ATOM 272 C TRP A 16 -7.615 21.848 4.005 1.00 0.00 C ATOM 273 O TRP A 16 -8.142 22.564 4.856 1.00 0.00 O ATOM 274 CB TRP A 16 -5.192 21.409 4.443 1.00 0.00 C ATOM 275 CG TRP A 16 -4.870 22.061 5.754 1.00 0.00 C ATOM 276 CD1 TRP A 16 -4.444 23.344 5.948 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.945 21.461 7.051 1.00 0.00 C ATOM 278 NE1 TRP A 16 -4.251 23.578 7.288 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.552 22.439 7.986 1.00 0.00 C ATOM 280 CE3 TRP A 16 -5.309 20.194 7.515 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -4.512 22.186 9.355 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -5.268 19.944 8.873 1.00 0.00 C ATOM 283 CH2 TRP A 16 -4.873 20.936 9.781 1.00 0.00 C ATOM 0 H TRP A 16 -5.713 19.432 3.067 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.845 20.419 5.393 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.453 20.633 4.240 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.105 22.148 3.647 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.283 24.068 5.163 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.935 24.457 7.697 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.617 19.424 6.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.207 22.949 10.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.545 18.967 9.241 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.853 20.710 10.837 1.00 0.00 H new ATOM 294 N ARG A 17 -7.892 21.940 2.708 1.00 0.00 N ATOM 295 CA ARG A 17 -8.853 22.911 2.199 1.00 0.00 C ATOM 296 C ARG A 17 -10.276 22.526 2.596 1.00 0.00 C ATOM 297 O ARG A 17 -10.962 23.278 3.287 1.00 0.00 O ATOM 298 CB ARG A 17 -8.747 23.016 0.677 1.00 0.00 C ATOM 299 CG ARG A 17 -9.318 24.307 0.114 1.00 0.00 C ATOM 300 CD ARG A 17 -10.838 24.268 0.062 1.00 0.00 C ATOM 301 NE ARG A 17 -11.383 25.321 -0.790 1.00 0.00 N ATOM 302 CZ ARG A 17 -12.670 25.650 -0.818 1.00 0.00 C ATOM 303 NH1 ARG A 17 -13.538 25.013 -0.046 1.00 0.00 N ATOM 304 NH2 ARG A 17 -13.090 26.620 -1.621 1.00 0.00 N ATOM 0 H ARG A 17 -7.464 21.354 1.991 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.621 23.881 2.640 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.699 22.936 0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.268 22.171 0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.995 25.147 0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.923 24.475 -0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.163 23.296 -0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.238 24.374 1.070 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.741 25.832 -1.396 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.219 24.267 0.573 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.525 25.268 -0.070 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.425 27.113 -2.217 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.078 26.872 -1.642 1.00 0.00 H new ATOM 318 N GLU A 18 -10.711 21.351 2.152 1.00 0.00 N ATOM 319 CA GLU A 18 -12.052 20.868 2.459 1.00 0.00 C ATOM 320 C GLU A 18 -12.258 20.757 3.967 1.00 0.00 C ATOM 321 O GLU A 18 -13.380 20.869 4.461 1.00 0.00 O ATOM 322 CB GLU A 18 -12.293 19.510 1.798 1.00 0.00 C ATOM 323 CG GLU A 18 -11.367 18.415 2.301 1.00 0.00 C ATOM 324 CD GLU A 18 -11.682 17.061 1.697 1.00 0.00 C ATOM 325 OE1 GLU A 18 -12.578 16.370 2.228 1.00 0.00 O ATOM 326 OE2 GLU A 18 -11.035 16.691 0.696 1.00 0.00 O ATOM 0 H GLU A 18 -10.155 20.717 1.579 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.769 21.588 2.064 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -13.326 19.209 1.972 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.168 19.613 0.720 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.336 18.681 2.068 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.443 18.351 3.386 1.00 0.00 H new ATOM 333 N ARG A 19 -11.166 20.534 4.692 1.00 0.00 N ATOM 334 CA ARG A 19 -11.226 20.405 6.143 1.00 0.00 C ATOM 335 C ARG A 19 -11.483 21.759 6.799 1.00 0.00 C ATOM 336 O ARG A 19 -12.074 21.834 7.876 1.00 0.00 O ATOM 337 CB ARG A 19 -9.924 19.807 6.677 1.00 0.00 C ATOM 338 CG ARG A 19 -10.086 19.080 8.002 1.00 0.00 C ATOM 339 CD ARG A 19 -8.757 18.942 8.728 1.00 0.00 C ATOM 340 NE ARG A 19 -8.797 17.900 9.751 1.00 0.00 N ATOM 341 CZ ARG A 19 -9.478 18.011 10.886 1.00 0.00 C ATOM 342 NH1 ARG A 19 -10.172 19.111 11.142 1.00 0.00 N ATOM 343 NH2 ARG A 19 -9.466 17.019 11.768 1.00 0.00 N ATOM 0 H ARG A 19 -10.230 20.439 4.298 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.052 19.738 6.390 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.523 19.113 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.190 20.604 6.797 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.791 19.622 8.632 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.510 18.091 7.826 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.972 18.712 8.007 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.496 19.894 9.190 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.274 17.040 9.585 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.184 19.875 10.466 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.694 19.193 12.014 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.934 16.171 11.574 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.989 17.105 12.639 1.00 0.00 H new ATOM 357 N GLN A 20 -11.035 22.823 6.142 1.00 0.00 N ATOM 358 CA GLN A 20 -11.216 24.173 6.663 1.00 0.00 C ATOM 359 C GLN A 20 -12.696 24.539 6.725 1.00 0.00 C ATOM 360 O GLN A 20 -13.105 25.375 7.531 1.00 0.00 O ATOM 361 CB GLN A 20 -10.466 25.183 5.792 1.00 0.00 C ATOM 362 CG GLN A 20 -9.986 26.407 6.556 1.00 0.00 C ATOM 363 CD GLN A 20 -8.725 27.006 5.965 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.774 28.022 5.271 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.587 26.380 6.238 1.00 0.00 N ATOM 0 H GLN A 20 -10.545 22.777 5.249 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.810 24.202 7.674 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.608 24.690 5.336 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.118 25.504 4.980 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.774 27.160 6.560 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.801 26.133 7.595 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.593 25.541 6.818 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.706 26.738 5.868 1.00 0.00 H new ATOM 374 N ARG A 21 -13.493 23.907 5.870 1.00 0.00 N ATOM 375 CA ARG A 21 -14.927 24.167 5.828 1.00 0.00 C ATOM 376 C ARG A 21 -15.544 24.037 7.217 1.00 0.00 C ATOM 377 O ARG A 21 -16.528 24.705 7.535 1.00 0.00 O ATOM 378 CB ARG A 21 -15.614 23.201 4.860 1.00 0.00 C ATOM 379 CG ARG A 21 -16.860 23.776 4.208 1.00 0.00 C ATOM 380 CD ARG A 21 -17.871 22.687 3.883 1.00 0.00 C ATOM 381 NE ARG A 21 -18.811 23.105 2.846 1.00 0.00 N ATOM 382 CZ ARG A 21 -19.754 24.022 3.035 1.00 0.00 C ATOM 383 NH1 ARG A 21 -19.882 24.613 4.215 1.00 0.00 N ATOM 384 NH2 ARG A 21 -20.572 24.349 2.043 1.00 0.00 N ATOM 0 H ARG A 21 -13.170 23.212 5.197 1.00 0.00 H new ATOM 0 HA ARG A 21 -15.076 25.188 5.478 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.906 22.915 4.082 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.882 22.291 5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -17.315 24.510 4.874 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -16.584 24.302 3.294 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -17.345 21.790 3.556 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -18.421 22.422 4.786 1.00 0.00 H new ATOM 0 HE ARG A 21 -18.740 22.669 1.927 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -19.256 24.364 4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -20.607 25.317 4.357 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -20.478 23.896 1.134 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -21.295 25.053 2.190 1.00 0.00 H new ATOM 398 N ALA A 22 -14.960 23.173 8.040 1.00 0.00 N ATOM 399 CA ALA A 22 -15.452 22.956 9.395 1.00 0.00 C ATOM 400 C ALA A 22 -15.339 24.228 10.230 1.00 0.00 C ATOM 401 O ALA A 22 -16.250 24.570 10.982 1.00 0.00 O ATOM 402 CB ALA A 22 -14.689 21.818 10.057 1.00 0.00 C ATOM 0 H ALA A 22 -14.145 22.612 7.792 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.506 22.685 9.334 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.066 21.667 11.068 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.825 20.904 9.479 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.629 22.067 10.099 1.00 0.00 H new ATOM 408 N ALA A 23 -14.214 24.922 10.092 1.00 0.00 N ATOM 409 CA ALA A 23 -13.983 26.156 10.833 1.00 0.00 C ATOM 410 C ALA A 23 -14.588 27.353 10.108 1.00 0.00 C ATOM 411 O ALA A 23 -15.374 28.106 10.682 1.00 0.00 O ATOM 412 CB ALA A 23 -12.492 26.368 11.053 1.00 0.00 C ATOM 0 H ALA A 23 -13.449 24.651 9.474 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.473 26.066 11.802 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.334 27.293 11.607 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.085 25.531 11.620 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.987 26.432 10.089 1.00 0.00 H new ATOM 418 N ALA A 24 -14.216 27.523 8.843 1.00 0.00 N ATOM 419 CA ALA A 24 -14.724 28.628 8.040 1.00 0.00 C ATOM 420 C ALA A 24 -16.249 28.637 8.018 1.00 0.00 C ATOM 421 O ALA A 24 -16.874 29.693 8.100 1.00 0.00 O ATOM 422 CB ALA A 24 -14.175 28.547 6.623 1.00 0.00 C ATOM 0 H ALA A 24 -13.565 26.910 8.353 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.388 29.559 8.496 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -14.563 29.379 6.034 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -13.087 28.599 6.651 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -14.482 27.606 6.167 1.00 0.00 H new ATOM 428 N ALA A 25 -16.841 27.452 7.907 1.00 0.00 N ATOM 429 CA ALA A 25 -18.292 27.323 7.877 1.00 0.00 C ATOM 430 C ALA A 25 -18.811 26.649 9.143 1.00 0.00 C ATOM 431 O ALA A 25 -18.396 25.540 9.481 1.00 0.00 O ATOM 432 CB ALA A 25 -18.727 26.542 6.645 1.00 0.00 C ATOM 0 H ALA A 25 -16.337 26.568 7.836 1.00 0.00 H new ATOM 0 HA ALA A 25 -18.719 28.325 7.829 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -19.813 26.453 6.635 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -18.398 27.065 5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -18.282 25.547 6.669 1.00 0.00 H new ATOM 438 N ARG A 26 -19.718 27.326 9.839 1.00 0.00 N ATOM 439 CA ARG A 26 -20.291 26.793 11.069 1.00 0.00 C ATOM 440 C ARG A 26 -21.606 26.073 10.788 1.00 0.00 C ATOM 441 O ARG A 26 -21.958 25.112 11.474 1.00 0.00 O ATOM 442 CB ARG A 26 -20.519 27.919 12.080 1.00 0.00 C ATOM 443 CG ARG A 26 -19.253 28.362 12.794 1.00 0.00 C ATOM 444 CD ARG A 26 -19.567 29.017 14.130 1.00 0.00 C ATOM 445 NE ARG A 26 -18.417 29.003 15.030 1.00 0.00 N ATOM 446 CZ ARG A 26 -18.364 29.690 16.166 1.00 0.00 C ATOM 447 NH1 ARG A 26 -19.391 30.441 16.539 1.00 0.00 N ATOM 448 NH2 ARG A 26 -17.282 29.626 16.932 1.00 0.00 N ATOM 449 OXT ARG A 26 -22.338 26.445 9.873 1.00 0.00 O ATOM 0 H ARG A 26 -20.072 28.245 9.572 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.586 26.075 11.488 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -20.954 28.775 11.565 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.247 27.589 12.821 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -18.604 27.501 12.953 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -18.705 29.063 12.164 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -19.884 30.046 13.963 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -20.402 28.498 14.601 1.00 0.00 H new ATOM 0 HE ARG A 26 -17.610 28.435 14.772 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -20.225 30.492 15.953 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -19.348 30.967 17.412 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -16.490 29.049 16.649 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -17.242 30.154 17.804 1.00 0.00 H new