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 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.0696 X(o=-0.07,f=0) USER MOD ----------------------------------------------------------------- ATOM 61 N ARG A 6 2.365 7.439 -1.591 1.00 0.00 N ATOM 62 CA ARG A 6 2.770 8.573 -2.414 1.00 0.00 C ATOM 63 C ARG A 6 1.595 9.516 -2.656 1.00 0.00 C ATOM 64 O ARG A 6 1.659 10.699 -2.325 1.00 0.00 O ATOM 65 CB ARG A 6 3.331 8.086 -3.751 1.00 0.00 C ATOM 66 CG ARG A 6 4.257 9.086 -4.423 1.00 0.00 C ATOM 67 CD ARG A 6 3.475 10.140 -5.193 1.00 0.00 C ATOM 68 NE ARG A 6 4.346 10.977 -6.013 1.00 0.00 N ATOM 69 CZ ARG A 6 4.962 10.545 -7.108 1.00 0.00 C ATOM 70 NH1 ARG A 6 4.804 9.292 -7.511 1.00 0.00 N ATOM 71 NH2 ARG A 6 5.739 11.368 -7.802 1.00 0.00 N ATOM 0 HA ARG A 6 3.547 9.119 -1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.872 7.154 -3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.503 7.862 -4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.879 9.571 -3.670 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.929 8.562 -5.102 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.738 9.651 -5.830 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.925 10.767 -4.492 1.00 0.00 H new ATOM 0 HE ARG A 6 4.489 11.946 -5.730 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.208 8.657 -6.980 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.278 8.963 -8.352 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.863 12.333 -7.495 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.212 11.036 -8.643 1.00 0.00 H new ATOM 85 N GLN A 7 0.524 8.982 -3.235 1.00 0.00 N ATOM 86 CA GLN A 7 -0.665 9.776 -3.522 1.00 0.00 C ATOM 87 C GLN A 7 -1.335 10.239 -2.232 1.00 0.00 C ATOM 88 O GLN A 7 -2.009 11.268 -2.207 1.00 0.00 O ATOM 89 CB GLN A 7 -1.654 8.967 -4.363 1.00 0.00 C ATOM 90 CG GLN A 7 -2.919 9.732 -4.717 1.00 0.00 C ATOM 91 CD GLN A 7 -3.580 9.214 -5.979 1.00 0.00 C ATOM 92 OE1 GLN A 7 -4.600 8.527 -5.923 1.00 0.00 O ATOM 93 NE2 GLN A 7 -3.001 9.543 -7.128 1.00 0.00 N ATOM 0 H GLN A 7 0.455 8.003 -3.514 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.356 10.656 -4.085 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.162 8.650 -5.282 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.926 8.063 -3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.624 9.665 -3.888 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.677 10.787 -4.845 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.156 10.115 -7.128 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.401 9.224 -8.010 1.00 0.00 H new ATOM 102 N ALA A 8 -1.145 9.471 -1.164 1.00 0.00 N ATOM 103 CA ALA A 8 -1.730 9.804 0.129 1.00 0.00 C ATOM 104 C ALA A 8 -1.374 11.228 0.543 1.00 0.00 C ATOM 105 O ALA A 8 -2.197 11.941 1.116 1.00 0.00 O ATOM 106 CB ALA A 8 -1.267 8.814 1.187 1.00 0.00 C ATOM 0 H ALA A 8 -0.591 8.615 -1.169 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.814 9.741 0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.711 9.074 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.577 7.808 0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.181 8.850 1.268 1.00 0.00 H new ATOM 112 N ARG A 9 -0.143 11.635 0.249 1.00 0.00 N ATOM 113 CA ARG A 9 0.321 12.973 0.592 1.00 0.00 C ATOM 114 C ARG A 9 -0.642 14.034 0.067 1.00 0.00 C ATOM 115 O ARG A 9 -0.929 15.018 0.749 1.00 0.00 O ATOM 116 CB ARG A 9 1.720 13.212 0.023 1.00 0.00 C ATOM 117 CG ARG A 9 2.709 12.106 0.351 1.00 0.00 C ATOM 118 CD ARG A 9 4.049 12.670 0.798 1.00 0.00 C ATOM 119 NE ARG A 9 5.167 12.053 0.089 1.00 0.00 N ATOM 120 CZ ARG A 9 5.456 12.301 -1.184 1.00 0.00 C ATOM 121 NH1 ARG A 9 4.714 13.148 -1.883 1.00 0.00 N ATOM 122 NH2 ARG A 9 6.490 11.700 -1.759 1.00 0.00 N ATOM 0 H ARG A 9 0.550 11.057 -0.226 1.00 0.00 H new ATOM 0 HA ARG A 9 0.360 13.049 1.679 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.650 13.315 -1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.103 14.157 0.409 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.300 11.472 1.137 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.853 11.474 -0.525 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.063 13.747 0.630 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.169 12.513 1.870 1.00 0.00 H new ATOM 0 HE ARG A 9 5.758 11.396 0.599 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.919 13.612 -1.444 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.938 13.336 -2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.063 11.048 -1.224 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.712 11.890 -2.736 1.00 0.00 H new ATOM 136 N ARG A 10 -1.137 13.827 -1.148 1.00 0.00 N ATOM 137 CA ARG A 10 -2.066 14.766 -1.765 1.00 0.00 C ATOM 138 C ARG A 10 -3.330 14.913 -0.924 1.00 0.00 C ATOM 139 O ARG A 10 -3.638 15.998 -0.433 1.00 0.00 O ATOM 140 CB ARG A 10 -2.431 14.302 -3.177 1.00 0.00 C ATOM 141 CG ARG A 10 -1.224 13.991 -4.047 1.00 0.00 C ATOM 142 CD ARG A 10 -1.636 13.672 -5.476 1.00 0.00 C ATOM 143 NE ARG A 10 -1.682 14.868 -6.313 1.00 0.00 N ATOM 144 CZ ARG A 10 -1.808 14.836 -7.635 1.00 0.00 C ATOM 145 NH1 ARG A 10 -1.900 13.674 -8.267 1.00 0.00 N ATOM 146 NH2 ARG A 10 -1.843 15.967 -8.327 1.00 0.00 N ATOM 0 H ARG A 10 -0.910 13.017 -1.725 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.575 15.737 -1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.057 13.412 -3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.028 15.075 -3.661 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.543 14.842 -4.045 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.679 13.146 -3.627 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.934 12.957 -5.904 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.616 13.194 -5.473 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.614 15.778 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.874 12.802 -7.738 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.997 13.652 -9.282 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.773 16.863 -7.844 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.940 15.941 -9.342 1.00 0.00 H new ATOM 160 N ASN A 11 -4.058 13.813 -0.762 1.00 0.00 N ATOM 161 CA ASN A 11 -5.289 13.820 0.020 1.00 0.00 C ATOM 162 C ASN A 11 -5.030 14.315 1.439 1.00 0.00 C ATOM 163 O ASN A 11 -5.877 14.975 2.042 1.00 0.00 O ATOM 164 CB ASN A 11 -5.899 12.417 0.061 1.00 0.00 C ATOM 165 CG ASN A 11 -6.358 11.946 -1.306 1.00 0.00 C ATOM 166 OD1 ASN A 11 -7.451 12.287 -1.758 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.522 11.158 -1.971 1.00 0.00 N ATOM 0 H ASN A 11 -3.817 12.906 -1.162 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.991 14.501 -0.461 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.164 11.716 0.456 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.746 12.412 0.747 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.776 10.810 -2.895 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.626 10.901 -1.558 1.00 0.00 H new ATOM 174 N ARG A 12 -3.854 13.994 1.967 1.00 0.00 N ATOM 175 CA ARG A 12 -3.483 14.406 3.315 1.00 0.00 C ATOM 176 C ARG A 12 -3.673 15.909 3.496 1.00 0.00 C ATOM 177 O ARG A 12 -4.328 16.352 4.439 1.00 0.00 O ATOM 178 CB ARG A 12 -2.030 14.026 3.606 1.00 0.00 C ATOM 179 CG ARG A 12 -1.885 12.769 4.448 1.00 0.00 C ATOM 180 CD ARG A 12 -2.515 12.942 5.821 1.00 0.00 C ATOM 181 NE ARG A 12 -2.147 11.862 6.732 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.965 11.778 7.333 1.00 0.00 C ATOM 183 NH1 ARG A 12 -0.042 12.706 7.121 1.00 0.00 N ATOM 184 NH2 ARG A 12 -0.705 10.765 8.149 1.00 0.00 N ATOM 0 H ARG A 12 -3.141 13.449 1.481 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.135 13.888 4.018 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.505 13.883 2.662 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.543 14.855 4.119 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.354 11.930 3.934 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.829 12.524 4.559 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.203 13.896 6.245 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.600 12.977 5.720 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.835 11.132 6.917 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.238 13.487 6.495 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.864 12.639 7.584 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.413 10.050 8.316 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.203 10.701 8.610 1.00 0.00 H new ATOM 198 N ARG A 13 -3.095 16.687 2.587 1.00 0.00 N ATOM 199 CA ARG A 13 -3.200 18.140 2.647 1.00 0.00 C ATOM 200 C ARG A 13 -4.605 18.600 2.269 1.00 0.00 C ATOM 201 O ARG A 13 -5.134 19.549 2.847 1.00 0.00 O ATOM 202 CB ARG A 13 -2.172 18.785 1.716 1.00 0.00 C ATOM 203 CG ARG A 13 -0.773 18.209 1.859 1.00 0.00 C ATOM 204 CD ARG A 13 -0.247 18.370 3.277 1.00 0.00 C ATOM 205 NE ARG A 13 1.044 19.053 3.307 1.00 0.00 N ATOM 206 CZ ARG A 13 1.179 20.372 3.231 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.109 21.147 3.121 1.00 0.00 N ATOM 208 NH2 ARG A 13 2.388 20.919 3.265 1.00 0.00 N ATOM 0 H ARG A 13 -2.549 16.336 1.800 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.998 18.452 3.672 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.502 18.663 0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.137 19.856 1.915 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.784 17.152 1.592 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.100 18.707 1.161 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.969 18.932 3.870 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.149 17.389 3.741 1.00 0.00 H new ATOM 0 HE ARG A 13 1.888 18.486 3.391 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.822 20.731 3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.217 22.160 3.063 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.214 20.326 3.350 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.491 21.932 3.207 1.00 0.00 H new ATOM 222 N ARG A 14 -5.202 17.921 1.295 1.00 0.00 N ATOM 223 CA ARG A 14 -6.544 18.261 0.839 1.00 0.00 C ATOM 224 C ARG A 14 -7.549 18.160 1.982 1.00 0.00 C ATOM 225 O ARG A 14 -8.488 18.952 2.069 1.00 0.00 O ATOM 226 CB ARG A 14 -6.965 17.339 -0.307 1.00 0.00 C ATOM 227 CG ARG A 14 -6.070 17.442 -1.531 1.00 0.00 C ATOM 228 CD ARG A 14 -6.525 18.554 -2.463 1.00 0.00 C ATOM 229 NE ARG A 14 -7.544 18.096 -3.404 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.891 18.769 -4.496 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.304 19.922 -4.783 1.00 0.00 N ATOM 232 NH2 ARG A 14 -8.828 18.288 -5.304 1.00 0.00 N ATOM 0 H ARG A 14 -4.778 17.132 0.807 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.529 19.291 0.482 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.964 16.308 0.048 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.989 17.576 -0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.043 17.627 -1.217 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.074 16.493 -2.067 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.921 19.381 -1.874 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.667 18.938 -3.016 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.015 17.212 -3.213 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.584 20.295 -4.165 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.573 20.436 -5.622 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.282 17.401 -5.087 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.094 18.805 -6.142 1.00 0.00 H new ATOM 246 N ARG A 15 -7.346 17.180 2.857 1.00 0.00 N ATOM 247 CA ARG A 15 -8.236 16.974 3.993 1.00 0.00 C ATOM 248 C ARG A 15 -8.200 18.173 4.936 1.00 0.00 C ATOM 249 O ARG A 15 -9.214 18.538 5.531 1.00 0.00 O ATOM 250 CB ARG A 15 -7.843 15.704 4.752 1.00 0.00 C ATOM 251 CG ARG A 15 -9.005 15.042 5.473 1.00 0.00 C ATOM 252 CD ARG A 15 -8.575 13.755 6.159 1.00 0.00 C ATOM 253 NE ARG A 15 -9.689 12.826 6.330 1.00 0.00 N ATOM 254 CZ ARG A 15 -10.227 12.132 5.333 1.00 0.00 C ATOM 255 NH1 ARG A 15 -9.754 12.260 4.101 1.00 0.00 N ATOM 256 NH2 ARG A 15 -11.239 11.307 5.569 1.00 0.00 N ATOM 0 H ARG A 15 -6.573 16.517 2.801 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.251 16.863 3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.408 14.992 4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.068 15.950 5.478 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.415 15.730 6.212 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.802 14.827 4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.791 13.276 5.572 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.146 13.990 7.133 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.075 12.703 7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.975 12.892 3.917 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.169 11.726 3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.604 11.206 6.516 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.652 10.774 4.803 1.00 0.00 H new ATOM 270 N TRP A 16 -7.027 18.781 5.066 1.00 0.00 N ATOM 271 CA TRP A 16 -6.859 19.939 5.937 1.00 0.00 C ATOM 272 C TRP A 16 -7.698 21.115 5.447 1.00 0.00 C ATOM 273 O TRP A 16 -8.453 21.713 6.214 1.00 0.00 O ATOM 274 CB TRP A 16 -5.385 20.342 6.007 1.00 0.00 C ATOM 275 CG TRP A 16 -5.053 21.173 7.208 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.563 21.035 8.467 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.136 22.272 7.263 1.00 0.00 C ATOM 278 NE1 TRP A 16 -5.020 21.982 9.302 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.141 22.753 8.588 1.00 0.00 C ATOM 280 CE3 TRP A 16 -3.311 22.896 6.324 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.354 23.827 8.992 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -2.531 23.963 6.726 1.00 0.00 C ATOM 283 CH2 TRP A 16 -2.555 24.419 8.051 1.00 0.00 C ATOM 0 H TRP A 16 -6.178 18.492 4.580 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.200 19.664 6.935 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.770 19.442 6.015 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.125 20.898 5.106 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.287 20.291 8.763 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.236 22.093 10.293 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.283 22.550 5.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.373 24.181 10.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.892 24.454 6.007 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.931 25.254 8.335 1.00 0.00 H new ATOM 294 N ARG A 17 -7.560 21.441 4.166 1.00 0.00 N ATOM 295 CA ARG A 17 -8.305 22.546 3.575 1.00 0.00 C ATOM 296 C ARG A 17 -9.799 22.403 3.849 1.00 0.00 C ATOM 297 O ARG A 17 -10.468 23.370 4.212 1.00 0.00 O ATOM 298 CB ARG A 17 -8.056 22.608 2.067 1.00 0.00 C ATOM 299 CG ARG A 17 -8.194 24.005 1.484 1.00 0.00 C ATOM 300 CD ARG A 17 -9.649 24.442 1.424 1.00 0.00 C ATOM 301 NE ARG A 17 -9.863 25.499 0.439 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.989 26.196 0.342 1.00 0.00 C ATOM 303 NH1 ARG A 17 -11.998 25.950 1.166 1.00 0.00 N ATOM 304 NH2 ARG A 17 -11.108 27.143 -0.580 1.00 0.00 N ATOM 0 H ARG A 17 -6.940 20.956 3.518 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.956 23.472 4.033 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.054 22.233 1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.757 21.942 1.564 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.626 24.711 2.090 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.765 24.026 0.482 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.275 23.585 1.177 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.963 24.794 2.407 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.106 25.714 -0.210 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.911 25.224 1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.862 26.487 1.089 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.334 27.336 -1.215 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.974 27.678 -0.653 1.00 0.00 H new ATOM 318 N GLU A 18 -10.314 21.191 3.672 1.00 0.00 N ATOM 319 CA GLU A 18 -11.730 20.923 3.900 1.00 0.00 C ATOM 320 C GLU A 18 -12.098 21.149 5.363 1.00 0.00 C ATOM 321 O GLU A 18 -13.203 21.593 5.675 1.00 0.00 O ATOM 322 CB GLU A 18 -12.072 19.489 3.491 1.00 0.00 C ATOM 323 CG GLU A 18 -12.399 19.337 2.015 1.00 0.00 C ATOM 324 CD GLU A 18 -13.344 18.183 1.743 1.00 0.00 C ATOM 325 OE1 GLU A 18 -14.545 18.313 2.058 1.00 0.00 O ATOM 326 OE2 GLU A 18 -12.882 17.150 1.215 1.00 0.00 O ATOM 0 H GLU A 18 -9.773 20.380 3.372 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.308 21.615 3.288 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.231 18.840 3.737 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.922 19.146 4.080 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.845 20.261 1.648 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.476 19.185 1.456 1.00 0.00 H new ATOM 333 N ARG A 19 -11.165 20.838 6.257 1.00 0.00 N ATOM 334 CA ARG A 19 -11.391 21.005 7.687 1.00 0.00 C ATOM 335 C ARG A 19 -11.611 22.474 8.035 1.00 0.00 C ATOM 336 O ARG A 19 -12.393 22.799 8.928 1.00 0.00 O ATOM 337 CB ARG A 19 -10.205 20.453 8.481 1.00 0.00 C ATOM 338 CG ARG A 19 -10.450 20.392 9.979 1.00 0.00 C ATOM 339 CD ARG A 19 -9.147 20.463 10.760 1.00 0.00 C ATOM 340 NE ARG A 19 -9.376 20.652 12.190 1.00 0.00 N ATOM 341 CZ ARG A 19 -8.438 21.062 13.037 1.00 0.00 C ATOM 342 NH1 ARG A 19 -7.215 21.327 12.599 1.00 0.00 N ATOM 343 NH2 ARG A 19 -8.724 21.210 14.324 1.00 0.00 N ATOM 0 H ARG A 19 -10.245 20.469 6.016 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.289 20.448 7.955 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.971 19.452 8.119 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.330 21.074 8.290 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.099 21.216 10.276 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.974 19.468 10.226 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.579 19.546 10.602 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.540 21.284 10.378 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.307 20.459 12.559 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.992 21.216 11.610 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.497 21.642 13.251 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.664 21.009 14.664 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.003 21.525 14.974 1.00 0.00 H new ATOM 357 N GLN A 20 -10.915 23.356 7.324 1.00 0.00 N ATOM 358 CA GLN A 20 -11.034 24.790 7.559 1.00 0.00 C ATOM 359 C GLN A 20 -12.355 25.323 7.016 1.00 0.00 C ATOM 360 O GLN A 20 -12.873 26.332 7.496 1.00 0.00 O ATOM 361 CB GLN A 20 -9.865 25.533 6.910 1.00 0.00 C ATOM 362 CG GLN A 20 -9.479 26.812 7.635 1.00 0.00 C ATOM 363 CD GLN A 20 -8.123 27.338 7.208 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.006 28.464 6.722 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.088 26.525 7.387 1.00 0.00 N ATOM 0 H GLN A 20 -10.263 23.103 6.581 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.010 24.959 8.635 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.000 24.871 6.873 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.126 25.774 5.879 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.236 27.574 7.447 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.471 26.628 8.709 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.230 25.600 7.793 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.151 26.825 7.118 1.00 0.00 H new ATOM 374 N ARG A 21 -12.896 24.639 6.013 1.00 0.00 N ATOM 375 CA ARG A 21 -14.157 25.045 5.404 1.00 0.00 C ATOM 376 C ARG A 21 -15.236 25.239 6.465 1.00 0.00 C ATOM 377 O ARG A 21 -16.137 26.062 6.305 1.00 0.00 O ATOM 378 CB ARG A 21 -14.614 24.002 4.383 1.00 0.00 C ATOM 379 CG ARG A 21 -15.463 24.578 3.261 1.00 0.00 C ATOM 380 CD ARG A 21 -16.439 23.548 2.716 1.00 0.00 C ATOM 381 NE ARG A 21 -16.891 23.882 1.368 1.00 0.00 N ATOM 382 CZ ARG A 21 -17.439 23.002 0.538 1.00 0.00 C ATOM 383 NH1 ARG A 21 -17.603 21.741 0.915 1.00 0.00 N ATOM 384 NH2 ARG A 21 -17.826 23.382 -0.674 1.00 0.00 N ATOM 0 H ARG A 21 -12.481 23.801 5.605 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.996 25.996 4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.737 23.519 3.952 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.184 23.228 4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.014 25.444 3.628 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.816 24.929 2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.963 22.567 2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -17.300 23.478 3.380 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.780 24.844 1.047 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.308 21.444 1.845 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.024 21.068 0.275 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -17.702 24.351 -0.968 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -18.247 22.705 -1.311 1.00 0.00 H new ATOM 398 N ALA A 22 -15.138 24.475 7.549 1.00 0.00 N ATOM 399 CA ALA A 22 -16.104 24.564 8.636 1.00 0.00 C ATOM 400 C ALA A 22 -16.053 25.934 9.305 1.00 0.00 C ATOM 401 O ALA A 22 -17.087 26.514 9.632 1.00 0.00 O ATOM 402 CB ALA A 22 -15.851 23.466 9.658 1.00 0.00 C ATOM 0 H ALA A 22 -14.399 23.788 7.697 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.101 24.431 8.215 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.580 23.545 10.464 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.946 22.492 9.177 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.846 23.573 10.066 1.00 0.00 H new ATOM 408 N ALA A 23 -14.842 26.444 9.507 1.00 0.00 N ATOM 409 CA ALA A 23 -14.657 27.746 10.135 1.00 0.00 C ATOM 410 C ALA A 23 -14.778 28.871 9.114 1.00 0.00 C ATOM 411 O ALA A 23 -15.568 29.799 9.289 1.00 0.00 O ATOM 412 CB ALA A 23 -13.306 27.807 10.833 1.00 0.00 C ATOM 0 H ALA A 23 -13.975 25.975 9.245 1.00 0.00 H new ATOM 0 HA ALA A 23 -15.444 27.879 10.877 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.180 28.785 11.298 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.257 27.032 11.598 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.512 27.648 10.103 1.00 0.00 H new ATOM 418 N ALA A 24 -13.991 28.783 8.047 1.00 0.00 N ATOM 419 CA ALA A 24 -14.011 29.794 6.997 1.00 0.00 C ATOM 420 C ALA A 24 -15.420 29.984 6.446 1.00 0.00 C ATOM 421 O ALA A 24 -15.863 31.111 6.225 1.00 0.00 O ATOM 422 CB ALA A 24 -13.052 29.413 5.879 1.00 0.00 C ATOM 0 H ALA A 24 -13.331 28.022 7.887 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.688 30.740 7.431 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.077 30.177 5.102 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.041 29.335 6.278 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.350 28.454 5.455 1.00 0.00 H new ATOM 428 N ALA A 25 -16.119 28.876 6.226 1.00 0.00 N ATOM 429 CA ALA A 25 -17.479 28.921 5.702 1.00 0.00 C ATOM 430 C ALA A 25 -18.482 28.420 6.735 1.00 0.00 C ATOM 431 O ALA A 25 -18.232 27.436 7.431 1.00 0.00 O ATOM 432 CB ALA A 25 -17.580 28.102 4.424 1.00 0.00 C ATOM 0 H ALA A 25 -15.766 27.935 6.402 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.720 29.959 5.474 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.601 28.145 4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -16.898 28.508 3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.314 27.066 4.634 1.00 0.00 H new ATOM 438 N ARG A 26 -19.618 29.103 6.829 1.00 0.00 N ATOM 439 CA ARG A 26 -20.659 28.727 7.779 1.00 0.00 C ATOM 440 C ARG A 26 -21.602 27.693 7.172 1.00 0.00 C ATOM 441 O ARG A 26 -22.285 26.964 7.891 1.00 0.00 O ATOM 442 CB ARG A 26 -21.451 29.962 8.215 1.00 0.00 C ATOM 443 CG ARG A 26 -20.606 31.008 8.923 1.00 0.00 C ATOM 444 CD ARG A 26 -21.473 32.057 9.602 1.00 0.00 C ATOM 445 NE ARG A 26 -20.775 33.332 9.749 1.00 0.00 N ATOM 446 CZ ARG A 26 -21.312 34.401 10.327 1.00 0.00 C ATOM 447 NH1 ARG A 26 -22.545 34.348 10.810 1.00 0.00 N ATOM 448 NH2 ARG A 26 -20.614 35.525 10.424 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.697 27.576 5.952 1.00 0.00 O ATOM 0 H ARG A 26 -19.841 29.919 6.259 1.00 0.00 H new ATOM 0 HA ARG A 26 -20.177 28.285 8.651 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -21.915 30.414 7.338 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -22.259 29.650 8.877 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.971 30.523 9.665 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -19.945 31.491 8.204 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -22.383 32.207 9.021 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -21.778 31.695 10.584 1.00 0.00 H new ATOM 0 HE ARG A 26 -19.824 33.405 9.388 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -23.084 33.485 10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -22.955 35.170 11.253 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -19.664 35.569 10.055 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -21.027 36.345 10.868 1.00 0.00 H new