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= -0.304 K(o=-0.3,f=-1.3) USER MOD Single : A 20 GLN : amide:sc= -0.0668 X(o=-0.067,f=0) USER MOD ----------------------------------------------------------------- ATOM 61 N ARG A 6 2.086 7.993 -2.310 1.00 0.00 N ATOM 62 CA ARG A 6 1.951 9.148 -3.188 1.00 0.00 C ATOM 63 C ARG A 6 0.651 9.896 -2.907 1.00 0.00 C ATOM 64 O ARG A 6 0.666 11.082 -2.578 1.00 0.00 O ATOM 65 CB ARG A 6 1.993 8.709 -4.653 1.00 0.00 C ATOM 66 CG ARG A 6 2.779 9.652 -5.549 1.00 0.00 C ATOM 67 CD ARG A 6 3.498 8.898 -6.657 1.00 0.00 C ATOM 68 NE ARG A 6 4.443 7.918 -6.128 1.00 0.00 N ATOM 69 CZ ARG A 6 4.988 6.954 -6.861 1.00 0.00 C ATOM 70 NH1 ARG A 6 4.685 6.841 -8.147 1.00 0.00 N ATOM 71 NH2 ARG A 6 5.840 6.100 -6.308 1.00 0.00 N ATOM 0 HA ARG A 6 2.786 9.821 -2.993 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.433 7.714 -4.713 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.973 8.630 -5.029 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.104 10.387 -5.987 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.505 10.203 -4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.765 8.392 -7.286 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.029 9.607 -7.293 1.00 0.00 H new ATOM 0 HE ARG A 6 4.698 7.977 -5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.031 7.496 -8.576 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.106 6.099 -8.707 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.077 6.184 -5.319 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.258 5.360 -6.872 1.00 0.00 H new ATOM 85 N GLN A 7 -0.470 9.195 -3.041 1.00 0.00 N ATOM 86 CA GLN A 7 -1.778 9.794 -2.802 1.00 0.00 C ATOM 87 C GLN A 7 -2.016 10.004 -1.311 1.00 0.00 C ATOM 88 O GLN A 7 -2.771 10.891 -0.912 1.00 0.00 O ATOM 89 CB GLN A 7 -2.881 8.910 -3.387 1.00 0.00 C ATOM 90 CG GLN A 7 -4.273 9.507 -3.256 1.00 0.00 C ATOM 91 CD GLN A 7 -5.204 9.066 -4.367 1.00 0.00 C ATOM 92 OE1 GLN A 7 -5.478 7.876 -4.528 1.00 0.00 O ATOM 93 NE2 GLN A 7 -5.697 10.025 -5.142 1.00 0.00 N ATOM 0 H GLN A 7 -0.499 8.213 -3.314 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.801 10.766 -3.295 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.670 8.730 -4.441 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.862 7.941 -2.888 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.699 9.219 -2.295 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.199 10.595 -3.259 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.443 10.998 -4.973 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.329 9.788 -5.906 1.00 0.00 H new ATOM 102 N ALA A 8 -1.368 9.183 -0.491 1.00 0.00 N ATOM 103 CA ALA A 8 -1.508 9.281 0.957 1.00 0.00 C ATOM 104 C ALA A 8 -1.158 10.682 1.449 1.00 0.00 C ATOM 105 O ALA A 8 -1.932 11.306 2.175 1.00 0.00 O ATOM 106 CB ALA A 8 -0.631 8.244 1.643 1.00 0.00 C ATOM 0 H ALA A 8 -0.741 8.442 -0.805 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.550 9.085 1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.745 8.328 2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.930 7.246 1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.412 8.414 1.374 1.00 0.00 H new ATOM 112 N ARG A 9 0.012 11.169 1.050 1.00 0.00 N ATOM 113 CA ARG A 9 0.464 12.496 1.452 1.00 0.00 C ATOM 114 C ARG A 9 -0.453 13.577 0.887 1.00 0.00 C ATOM 115 O ARG A 9 -0.597 14.650 1.473 1.00 0.00 O ATOM 116 CB ARG A 9 1.900 12.733 0.981 1.00 0.00 C ATOM 117 CG ARG A 9 2.951 12.193 1.937 1.00 0.00 C ATOM 118 CD ARG A 9 2.970 12.973 3.242 1.00 0.00 C ATOM 119 NE ARG A 9 4.151 12.669 4.045 1.00 0.00 N ATOM 120 CZ ARG A 9 4.520 13.376 5.107 1.00 0.00 C ATOM 121 NH1 ARG A 9 3.804 14.423 5.492 1.00 0.00 N ATOM 122 NH2 ARG A 9 5.608 13.036 5.787 1.00 0.00 N ATOM 0 H ARG A 9 0.664 10.665 0.449 1.00 0.00 H new ATOM 0 HA ARG A 9 0.432 12.549 2.540 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.035 12.267 0.005 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.058 13.803 0.848 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.751 11.142 2.143 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.933 12.244 1.467 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.944 14.041 3.026 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.072 12.742 3.816 1.00 0.00 H new ATOM 0 HE ARG A 9 4.724 11.870 3.775 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.967 14.688 4.972 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.090 14.964 6.308 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.162 12.231 5.494 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.890 13.580 6.602 1.00 0.00 H new ATOM 136 N ARG A 10 -1.070 13.286 -0.253 1.00 0.00 N ATOM 137 CA ARG A 10 -1.971 14.234 -0.898 1.00 0.00 C ATOM 138 C ARG A 10 -3.303 14.308 -0.157 1.00 0.00 C ATOM 139 O ARG A 10 -3.975 15.337 -0.170 1.00 0.00 O ATOM 140 CB ARG A 10 -2.207 13.835 -2.356 1.00 0.00 C ATOM 141 CG ARG A 10 -3.041 14.839 -3.134 1.00 0.00 C ATOM 142 CD ARG A 10 -3.541 14.252 -4.445 1.00 0.00 C ATOM 143 NE ARG A 10 -4.138 15.268 -5.308 1.00 0.00 N ATOM 144 CZ ARG A 10 -3.430 16.153 -6.000 1.00 0.00 C ATOM 145 NH1 ARG A 10 -2.106 16.147 -5.931 1.00 0.00 N ATOM 146 NH2 ARG A 10 -4.046 17.046 -6.763 1.00 0.00 N ATOM 0 H ARG A 10 -0.963 12.401 -0.749 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.504 15.218 -0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.244 13.714 -2.851 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.703 12.865 -2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.890 15.155 -2.528 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.445 15.729 -3.336 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.712 13.774 -4.968 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.277 13.475 -4.237 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.155 15.299 -5.383 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.629 15.462 -5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.564 16.828 -6.464 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.064 17.053 -6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.501 17.725 -7.294 1.00 0.00 H new ATOM 160 N ASN A 11 -3.676 13.208 0.489 1.00 0.00 N ATOM 161 CA ASN A 11 -4.928 13.147 1.234 1.00 0.00 C ATOM 162 C ASN A 11 -4.820 13.923 2.543 1.00 0.00 C ATOM 163 O ASN A 11 -5.732 14.662 2.916 1.00 0.00 O ATOM 164 CB ASN A 11 -5.306 11.692 1.521 1.00 0.00 C ATOM 165 CG ASN A 11 -5.486 10.881 0.253 1.00 0.00 C ATOM 166 OD1 ASN A 11 -5.646 11.436 -0.835 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.462 9.560 0.387 1.00 0.00 N ATOM 0 H ASN A 11 -3.129 12.347 0.512 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.707 13.604 0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.532 11.233 2.136 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.229 11.667 2.099 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.579 8.962 -0.431 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.327 9.143 1.308 1.00 0.00 H new ATOM 174 N ARG A 12 -3.699 13.751 3.236 1.00 0.00 N ATOM 175 CA ARG A 12 -3.471 14.435 4.503 1.00 0.00 C ATOM 176 C ARG A 12 -3.638 15.943 4.345 1.00 0.00 C ATOM 177 O ARG A 12 -4.302 16.593 5.152 1.00 0.00 O ATOM 178 CB ARG A 12 -2.072 14.118 5.034 1.00 0.00 C ATOM 179 CG ARG A 12 -2.023 12.889 5.926 1.00 0.00 C ATOM 180 CD ARG A 12 -1.986 11.607 5.108 1.00 0.00 C ATOM 181 NE ARG A 12 -1.922 10.419 5.954 1.00 0.00 N ATOM 182 CZ ARG A 12 -2.253 9.202 5.538 1.00 0.00 C ATOM 183 NH1 ARG A 12 -2.668 9.013 4.293 1.00 0.00 N ATOM 184 NH2 ARG A 12 -2.169 8.170 6.368 1.00 0.00 N ATOM 0 H ARG A 12 -2.934 13.144 2.941 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.212 14.078 5.218 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.397 13.971 4.191 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.702 14.977 5.593 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.143 12.938 6.567 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.894 12.879 6.581 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.873 11.555 4.476 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.122 11.626 4.444 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.606 10.530 6.917 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.734 9.804 3.652 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.921 8.077 3.976 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.850 8.311 7.327 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.423 7.236 6.047 1.00 0.00 H new ATOM 198 N ARG A 13 -3.029 16.494 3.300 1.00 0.00 N ATOM 199 CA ARG A 13 -3.108 17.925 3.036 1.00 0.00 C ATOM 200 C ARG A 13 -4.504 18.314 2.557 1.00 0.00 C ATOM 201 O ARG A 13 -4.940 19.450 2.741 1.00 0.00 O ATOM 202 CB ARG A 13 -2.067 18.332 1.991 1.00 0.00 C ATOM 203 CG ARG A 13 -2.168 17.546 0.694 1.00 0.00 C ATOM 204 CD ARG A 13 -1.192 18.066 -0.350 1.00 0.00 C ATOM 205 NE ARG A 13 -1.771 19.138 -1.156 1.00 0.00 N ATOM 206 CZ ARG A 13 -1.144 19.710 -2.177 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.075 19.315 -2.516 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.737 20.679 -2.862 1.00 0.00 N ATOM 0 H ARG A 13 -2.475 15.970 2.622 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.902 18.452 3.968 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.180 19.394 1.772 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.070 18.197 2.411 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.967 16.493 0.889 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.185 17.610 0.307 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.292 18.431 0.145 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.888 17.247 -1.001 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.708 19.465 -0.922 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.534 18.570 -1.992 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.554 19.756 -3.301 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.675 20.985 -2.604 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.255 21.118 -3.646 1.00 0.00 H new ATOM 222 N ARG A 14 -5.198 17.363 1.942 1.00 0.00 N ATOM 223 CA ARG A 14 -6.544 17.606 1.435 1.00 0.00 C ATOM 224 C ARG A 14 -7.535 17.776 2.583 1.00 0.00 C ATOM 225 O ARG A 14 -8.328 18.717 2.597 1.00 0.00 O ATOM 226 CB ARG A 14 -6.987 16.454 0.531 1.00 0.00 C ATOM 227 CG ARG A 14 -8.154 16.807 -0.377 1.00 0.00 C ATOM 228 CD ARG A 14 -8.310 15.796 -1.502 1.00 0.00 C ATOM 229 NE ARG A 14 -9.700 15.665 -1.931 1.00 0.00 N ATOM 230 CZ ARG A 14 -10.304 16.531 -2.737 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.645 17.585 -3.198 1.00 0.00 N ATOM 232 NH2 ARG A 14 -11.571 16.344 -3.083 1.00 0.00 N ATOM 0 H ARG A 14 -4.851 16.417 1.782 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.526 18.528 0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.143 16.139 -0.082 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.265 15.602 1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.073 16.846 0.208 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.001 17.801 -0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.696 16.100 -2.350 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.940 14.826 -1.171 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.236 14.865 -1.593 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.671 17.733 -2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.112 18.248 -3.817 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.082 15.535 -2.730 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.034 17.009 -3.702 1.00 0.00 H new ATOM 246 N ARG A 15 -7.482 16.860 3.544 1.00 0.00 N ATOM 247 CA ARG A 15 -8.376 16.907 4.695 1.00 0.00 C ATOM 248 C ARG A 15 -8.255 18.244 5.422 1.00 0.00 C ATOM 249 O ARG A 15 -9.206 18.706 6.053 1.00 0.00 O ATOM 250 CB ARG A 15 -8.063 15.761 5.658 1.00 0.00 C ATOM 251 CG ARG A 15 -8.593 14.414 5.195 1.00 0.00 C ATOM 252 CD ARG A 15 -8.045 13.277 6.043 1.00 0.00 C ATOM 253 NE ARG A 15 -8.574 11.981 5.629 1.00 0.00 N ATOM 254 CZ ARG A 15 -8.499 10.884 6.375 1.00 0.00 C ATOM 255 NH1 ARG A 15 -7.920 10.928 7.567 1.00 0.00 N ATOM 256 NH2 ARG A 15 -9.004 9.741 5.929 1.00 0.00 N ATOM 0 H ARG A 15 -6.829 16.076 3.549 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.399 16.800 4.334 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.983 15.692 5.788 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.487 15.993 6.635 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.682 14.414 5.245 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.321 14.254 4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.957 13.264 5.972 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.294 13.453 7.089 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.026 11.914 4.717 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.531 11.805 7.913 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.864 10.085 8.138 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.450 9.704 5.013 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.946 8.900 6.503 1.00 0.00 H new ATOM 270 N TRP A 16 -7.082 18.858 5.328 1.00 0.00 N ATOM 271 CA TRP A 16 -6.837 20.141 5.978 1.00 0.00 C ATOM 272 C TRP A 16 -7.603 21.259 5.280 1.00 0.00 C ATOM 273 O TRP A 16 -8.012 22.233 5.913 1.00 0.00 O ATOM 274 CB TRP A 16 -5.340 20.457 5.981 1.00 0.00 C ATOM 275 CG TRP A 16 -4.994 21.685 6.767 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.522 22.066 7.968 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.046 22.695 6.406 1.00 0.00 C ATOM 278 NE1 TRP A 16 -4.958 23.251 8.375 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.049 23.657 7.435 1.00 0.00 C ATOM 280 CE3 TRP A 16 -3.192 22.878 5.315 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.233 24.785 7.401 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -2.383 23.998 5.283 1.00 0.00 C ATOM 283 CH2 TRP A 16 -2.407 24.939 6.321 1.00 0.00 C ATOM 0 H TRP A 16 -6.285 18.489 4.809 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.189 20.072 7.007 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.797 19.606 6.392 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.001 20.585 4.953 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.272 21.517 8.517 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.180 23.748 9.238 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.165 22.157 4.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.251 25.513 8.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.721 24.151 4.444 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.761 25.803 6.268 1.00 0.00 H new ATOM 294 N ARG A 17 -7.795 21.113 3.973 1.00 0.00 N ATOM 295 CA ARG A 17 -8.512 22.112 3.190 1.00 0.00 C ATOM 296 C ARG A 17 -10.015 22.020 3.435 1.00 0.00 C ATOM 297 O ARG A 17 -10.652 22.999 3.823 1.00 0.00 O ATOM 298 CB ARG A 17 -8.216 21.932 1.700 1.00 0.00 C ATOM 299 CG ARG A 17 -8.496 23.173 0.869 1.00 0.00 C ATOM 300 CD ARG A 17 -9.961 23.258 0.470 1.00 0.00 C ATOM 301 NE ARG A 17 -10.189 24.256 -0.571 1.00 0.00 N ATOM 302 CZ ARG A 17 -9.800 24.104 -1.832 1.00 0.00 C ATOM 303 NH1 ARG A 17 -9.170 23.000 -2.207 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.044 25.058 -2.722 1.00 0.00 N ATOM 0 H ARG A 17 -7.464 20.313 3.434 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.170 23.098 3.505 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.170 21.651 1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.815 21.106 1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.220 24.062 1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.874 23.161 -0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.297 22.283 0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.561 23.504 1.346 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.673 25.117 -0.316 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.982 22.264 -1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.873 22.887 -3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.530 25.908 -2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.745 24.941 -3.690 1.00 0.00 H new ATOM 318 N GLU A 18 -10.575 20.836 3.205 1.00 0.00 N ATOM 319 CA GLU A 18 -12.004 20.617 3.400 1.00 0.00 C ATOM 320 C GLU A 18 -12.408 20.917 4.841 1.00 0.00 C ATOM 321 O GLU A 18 -13.545 21.308 5.109 1.00 0.00 O ATOM 322 CB GLU A 18 -12.374 19.175 3.045 1.00 0.00 C ATOM 323 CG GLU A 18 -12.413 18.908 1.549 1.00 0.00 C ATOM 324 CD GLU A 18 -12.629 17.443 1.224 1.00 0.00 C ATOM 325 OE1 GLU A 18 -13.526 16.826 1.836 1.00 0.00 O ATOM 326 OE2 GLU A 18 -11.903 16.914 0.357 1.00 0.00 O ATOM 0 H GLU A 18 -10.062 20.015 2.884 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.544 21.296 2.740 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.654 18.500 3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.349 18.943 3.473 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.212 19.498 1.099 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.478 19.242 1.099 1.00 0.00 H new ATOM 333 N ARG A 19 -11.471 20.730 5.764 1.00 0.00 N ATOM 334 CA ARG A 19 -11.729 20.979 7.177 1.00 0.00 C ATOM 335 C ARG A 19 -11.812 22.476 7.459 1.00 0.00 C ATOM 336 O ARG A 19 -12.526 22.907 8.364 1.00 0.00 O ATOM 337 CB ARG A 19 -10.634 20.346 8.037 1.00 0.00 C ATOM 338 CG ARG A 19 -10.775 20.645 9.520 1.00 0.00 C ATOM 339 CD ARG A 19 -9.752 19.878 10.343 1.00 0.00 C ATOM 340 NE ARG A 19 -10.210 18.530 10.667 1.00 0.00 N ATOM 341 CZ ARG A 19 -11.087 18.263 11.630 1.00 0.00 C ATOM 342 NH1 ARG A 19 -11.596 19.246 12.358 1.00 0.00 N ATOM 343 NH2 ARG A 19 -11.455 17.010 11.865 1.00 0.00 N ATOM 0 H ARG A 19 -10.526 20.407 5.559 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.687 20.526 7.431 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.647 19.266 7.890 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.663 20.703 7.694 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.652 21.715 9.690 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.780 20.383 9.851 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.814 19.819 9.792 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.547 20.422 11.265 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.837 17.751 10.125 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.315 20.210 12.180 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.269 19.038 13.096 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.065 16.251 11.307 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.128 16.806 12.604 1.00 0.00 H new ATOM 357 N GLN A 20 -11.076 23.261 6.679 1.00 0.00 N ATOM 358 CA GLN A 20 -11.066 24.710 6.847 1.00 0.00 C ATOM 359 C GLN A 20 -12.398 25.317 6.420 1.00 0.00 C ATOM 360 O GLN A 20 -12.787 26.383 6.897 1.00 0.00 O ATOM 361 CB GLN A 20 -9.926 25.330 6.037 1.00 0.00 C ATOM 362 CG GLN A 20 -9.347 26.587 6.665 1.00 0.00 C ATOM 363 CD GLN A 20 -7.847 26.697 6.475 1.00 0.00 C ATOM 364 OE1 GLN A 20 -7.112 27.010 7.412 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.383 26.438 5.258 1.00 0.00 N ATOM 0 H GLN A 20 -10.480 22.919 5.926 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.911 24.927 7.904 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.131 24.593 5.921 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.289 25.568 5.037 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.830 27.462 6.229 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.576 26.595 7.731 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.028 26.182 4.510 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.382 26.495 5.071 1.00 0.00 H new ATOM 374 N ARG A 21 -13.093 24.631 5.518 1.00 0.00 N ATOM 375 CA ARG A 21 -14.381 25.104 5.026 1.00 0.00 C ATOM 376 C ARG A 21 -15.322 25.424 6.184 1.00 0.00 C ATOM 377 O ARG A 21 -16.181 26.299 6.075 1.00 0.00 O ATOM 378 CB ARG A 21 -15.018 24.055 4.112 1.00 0.00 C ATOM 379 CG ARG A 21 -15.950 24.644 3.066 1.00 0.00 C ATOM 380 CD ARG A 21 -15.200 25.544 2.096 1.00 0.00 C ATOM 381 NE ARG A 21 -15.825 25.567 0.776 1.00 0.00 N ATOM 382 CZ ARG A 21 -17.003 26.130 0.530 1.00 0.00 C ATOM 383 NH1 ARG A 21 -17.680 26.713 1.509 1.00 0.00 N ATOM 384 NH2 ARG A 21 -17.505 26.109 -0.698 1.00 0.00 N ATOM 0 H ARG A 21 -12.786 23.746 5.114 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.211 26.018 4.456 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.229 23.496 3.610 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.574 23.343 4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.436 23.839 2.515 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -16.738 25.214 3.558 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.162 26.557 2.497 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.170 25.199 2.004 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.330 25.127 0.001 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.297 26.730 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.584 27.144 1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -16.987 25.661 -1.453 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -18.409 26.541 -0.887 1.00 0.00 H new ATOM 398 N ALA A 22 -15.153 24.709 7.291 1.00 0.00 N ATOM 399 CA ALA A 22 -15.986 24.918 8.470 1.00 0.00 C ATOM 400 C ALA A 22 -15.692 26.267 9.117 1.00 0.00 C ATOM 401 O ALA A 22 -16.597 26.941 9.609 1.00 0.00 O ATOM 402 CB ALA A 22 -15.774 23.793 9.471 1.00 0.00 C ATOM 0 H ALA A 22 -14.447 23.980 7.397 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.029 24.916 8.153 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.402 23.962 10.346 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.041 22.842 9.011 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.727 23.768 9.775 1.00 0.00 H new ATOM 408 N ALA A 23 -14.421 26.656 9.114 1.00 0.00 N ATOM 409 CA ALA A 23 -14.009 27.925 9.700 1.00 0.00 C ATOM 410 C ALA A 23 -14.207 29.074 8.717 1.00 0.00 C ATOM 411 O ALA A 23 -14.857 30.069 9.034 1.00 0.00 O ATOM 412 CB ALA A 23 -12.556 27.854 10.145 1.00 0.00 C ATOM 0 H ALA A 23 -13.659 26.110 8.712 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.636 28.115 10.571 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.262 28.809 10.581 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.441 27.065 10.888 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.922 27.637 9.285 1.00 0.00 H new ATOM 418 N ALA A 24 -13.641 28.929 7.523 1.00 0.00 N ATOM 419 CA ALA A 24 -13.757 29.954 6.493 1.00 0.00 C ATOM 420 C ALA A 24 -15.216 30.191 6.117 1.00 0.00 C ATOM 421 O ALA A 24 -15.650 31.332 5.966 1.00 0.00 O ATOM 422 CB ALA A 24 -12.950 29.562 5.265 1.00 0.00 C ATOM 0 H ALA A 24 -13.098 28.112 7.245 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.357 30.885 6.894 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.046 30.337 4.504 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.901 29.451 5.539 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.324 28.617 4.870 1.00 0.00 H new ATOM 428 N ALA A 25 -15.967 29.105 5.965 1.00 0.00 N ATOM 429 CA ALA A 25 -17.377 29.196 5.608 1.00 0.00 C ATOM 430 C ALA A 25 -18.269 28.880 6.804 1.00 0.00 C ATOM 431 O ALA A 25 -18.218 27.779 7.354 1.00 0.00 O ATOM 432 CB ALA A 25 -17.690 28.257 4.452 1.00 0.00 C ATOM 0 H ALA A 25 -15.622 28.152 6.084 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.581 30.220 5.297 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.747 28.335 4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -17.086 28.531 3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.462 27.232 4.744 1.00 0.00 H new ATOM 438 N ARG A 26 -19.083 29.851 7.202 1.00 0.00 N ATOM 439 CA ARG A 26 -19.984 29.677 8.335 1.00 0.00 C ATOM 440 C ARG A 26 -21.210 28.861 7.934 1.00 0.00 C ATOM 441 O ARG A 26 -22.150 28.712 8.714 1.00 0.00 O ATOM 442 CB ARG A 26 -20.420 31.037 8.881 1.00 0.00 C ATOM 443 CG ARG A 26 -19.283 31.844 9.485 1.00 0.00 C ATOM 444 CD ARG A 26 -19.771 33.182 10.019 1.00 0.00 C ATOM 445 NE ARG A 26 -20.532 33.926 9.019 1.00 0.00 N ATOM 446 CZ ARG A 26 -21.269 34.994 9.301 1.00 0.00 C ATOM 447 NH1 ARG A 26 -21.344 35.441 10.547 1.00 0.00 N ATOM 448 NH2 ARG A 26 -21.933 35.617 8.336 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.278 28.344 6.821 1.00 0.00 O ATOM 0 H ARG A 26 -19.138 30.767 6.757 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.447 29.136 9.114 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -20.875 31.613 8.076 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.189 30.885 9.639 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -18.821 31.276 10.292 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -18.513 32.011 8.731 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -20.393 33.016 10.898 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -18.916 33.777 10.341 1.00 0.00 H new ATOM 0 HE ARG A 26 -20.495 33.608 8.051 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -20.835 34.964 11.291 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -21.911 36.262 10.761 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -21.878 35.276 7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -22.499 36.437 8.554 1.00 0.00 H new