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= -0.11 K(o=-0.11,f=-1.2!) USER MOD Single : A 11 ASN : amide:sc= -0.0247 X(o=-0.025,f=-0.43) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 61 N ARG A 6 2.188 7.749 -1.945 1.00 0.00 N ATOM 62 CA ARG A 6 2.316 9.017 -2.653 1.00 0.00 C ATOM 63 C ARG A 6 1.052 9.857 -2.495 1.00 0.00 C ATOM 64 O ARG A 6 1.099 10.976 -1.985 1.00 0.00 O ATOM 65 CB ARG A 6 2.596 8.772 -4.137 1.00 0.00 C ATOM 66 CG ARG A 6 3.417 9.871 -4.791 1.00 0.00 C ATOM 67 CD ARG A 6 4.218 9.340 -5.970 1.00 0.00 C ATOM 68 NE ARG A 6 3.471 9.423 -7.222 1.00 0.00 N ATOM 69 CZ ARG A 6 3.222 10.564 -7.855 1.00 0.00 C ATOM 70 NH1 ARG A 6 3.659 11.712 -7.356 1.00 0.00 N ATOM 71 NH2 ARG A 6 2.534 10.558 -8.990 1.00 0.00 N ATOM 0 HA ARG A 6 3.153 9.564 -2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.121 7.823 -4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.648 8.675 -4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.756 10.669 -5.129 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.094 10.307 -4.057 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.145 9.906 -6.063 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.496 8.303 -5.782 1.00 0.00 H new ATOM 0 HE ARG A 6 3.121 8.557 -7.633 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.188 11.721 -6.484 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.466 12.587 -7.844 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.196 9.677 -9.377 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.343 11.435 -9.475 1.00 0.00 H new ATOM 85 N GLN A 7 -0.076 9.309 -2.937 1.00 0.00 N ATOM 86 CA GLN A 7 -1.351 10.009 -2.845 1.00 0.00 C ATOM 87 C GLN A 7 -1.653 10.406 -1.404 1.00 0.00 C ATOM 88 O GLN A 7 -2.365 11.377 -1.153 1.00 0.00 O ATOM 89 CB GLN A 7 -2.479 9.132 -3.392 1.00 0.00 C ATOM 90 CG GLN A 7 -3.698 9.920 -3.844 1.00 0.00 C ATOM 91 CD GLN A 7 -3.581 10.406 -5.275 1.00 0.00 C ATOM 92 OE1 GLN A 7 -3.009 9.727 -6.129 1.00 0.00 O ATOM 93 NE2 GLN A 7 -4.125 11.587 -5.546 1.00 0.00 N ATOM 0 H GLN A 7 -0.132 8.383 -3.362 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.282 10.916 -3.445 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.101 8.550 -4.233 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.781 8.421 -2.623 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.586 9.295 -3.748 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.838 10.776 -3.184 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.589 12.116 -4.808 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.078 11.965 -6.492 1.00 0.00 H new ATOM 102 N ALA A 8 -1.106 9.647 -0.460 1.00 0.00 N ATOM 103 CA ALA A 8 -1.315 9.920 0.956 1.00 0.00 C ATOM 104 C ALA A 8 -0.860 11.330 1.317 1.00 0.00 C ATOM 105 O ALA A 8 -1.406 11.955 2.226 1.00 0.00 O ATOM 106 CB ALA A 8 -0.581 8.893 1.806 1.00 0.00 C ATOM 0 H ALA A 8 -0.515 8.838 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.383 9.848 1.160 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.746 9.109 2.861 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.957 7.896 1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.486 8.937 1.589 1.00 0.00 H new ATOM 112 N ARG A 9 0.142 11.825 0.598 1.00 0.00 N ATOM 113 CA ARG A 9 0.671 13.161 0.843 1.00 0.00 C ATOM 114 C ARG A 9 -0.353 14.229 0.468 1.00 0.00 C ATOM 115 O ARG A 9 -0.595 15.166 1.229 1.00 0.00 O ATOM 116 CB ARG A 9 1.961 13.376 0.050 1.00 0.00 C ATOM 117 CG ARG A 9 3.038 12.346 0.349 1.00 0.00 C ATOM 118 CD ARG A 9 3.633 12.547 1.734 1.00 0.00 C ATOM 119 NE ARG A 9 2.907 11.796 2.755 1.00 0.00 N ATOM 120 CZ ARG A 9 3.082 10.498 2.977 1.00 0.00 C ATOM 121 NH1 ARG A 9 3.954 9.811 2.253 1.00 0.00 N ATOM 122 NH2 ARG A 9 2.384 9.886 3.925 1.00 0.00 N ATOM 0 H ARG A 9 0.604 11.321 -0.159 1.00 0.00 H new ATOM 0 HA ARG A 9 0.888 13.248 1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.731 13.350 -1.015 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.350 14.370 0.268 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.615 11.344 0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.827 12.415 -0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.677 12.235 1.729 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.618 13.608 1.985 1.00 0.00 H new ATOM 0 HE ARG A 9 2.228 12.296 3.329 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.492 10.279 1.524 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.087 8.814 2.425 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.712 10.412 4.484 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.519 8.889 4.095 1.00 0.00 H new ATOM 136 N ARG A 10 -0.950 14.080 -0.710 1.00 0.00 N ATOM 137 CA ARG A 10 -1.947 15.032 -1.187 1.00 0.00 C ATOM 138 C ARG A 10 -3.203 14.983 -0.322 1.00 0.00 C ATOM 139 O ARG A 10 -3.897 15.986 -0.162 1.00 0.00 O ATOM 140 CB ARG A 10 -2.306 14.739 -2.645 1.00 0.00 C ATOM 141 CG ARG A 10 -1.172 15.015 -3.619 1.00 0.00 C ATOM 142 CD ARG A 10 -1.630 14.870 -5.062 1.00 0.00 C ATOM 143 NE ARG A 10 -2.647 15.856 -5.415 1.00 0.00 N ATOM 144 CZ ARG A 10 -3.195 15.947 -6.622 1.00 0.00 C ATOM 145 NH1 ARG A 10 -2.825 15.115 -7.586 1.00 0.00 N ATOM 146 NH2 ARG A 10 -4.115 16.872 -6.866 1.00 0.00 N ATOM 0 H ARG A 10 -0.761 13.310 -1.352 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.520 16.032 -1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.604 13.694 -2.734 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.170 15.342 -2.926 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.789 16.023 -3.457 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.349 14.326 -3.426 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.773 14.979 -5.727 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.028 13.867 -5.217 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.954 16.511 -4.696 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.118 14.403 -7.402 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.247 15.187 -8.512 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.402 17.514 -6.127 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.535 16.941 -7.793 1.00 0.00 H new ATOM 160 N ASN A 11 -3.489 13.809 0.232 1.00 0.00 N ATOM 161 CA ASN A 11 -4.662 13.629 1.079 1.00 0.00 C ATOM 162 C ASN A 11 -4.424 14.211 2.469 1.00 0.00 C ATOM 163 O ASN A 11 -5.360 14.645 3.140 1.00 0.00 O ATOM 164 CB ASN A 11 -5.014 12.144 1.189 1.00 0.00 C ATOM 165 CG ASN A 11 -5.277 11.511 -0.164 1.00 0.00 C ATOM 166 OD1 ASN A 11 -5.808 12.153 -1.070 1.00 0.00 O ATOM 167 ND2 ASN A 11 -4.906 10.244 -0.306 1.00 0.00 N ATOM 0 H ASN A 11 -2.924 12.968 0.109 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.496 14.160 0.620 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.198 11.615 1.682 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.896 12.028 1.819 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.058 9.764 -1.193 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.469 9.750 0.472 1.00 0.00 H new ATOM 174 N ARG A 12 -3.165 14.216 2.894 1.00 0.00 N ATOM 175 CA ARG A 12 -2.803 14.744 4.204 1.00 0.00 C ATOM 176 C ARG A 12 -2.767 16.270 4.185 1.00 0.00 C ATOM 177 O ARG A 12 -3.219 16.923 5.125 1.00 0.00 O ATOM 178 CB ARG A 12 -1.443 14.197 4.641 1.00 0.00 C ATOM 179 CG ARG A 12 -1.523 12.846 5.333 1.00 0.00 C ATOM 180 CD ARG A 12 -0.256 12.033 5.118 1.00 0.00 C ATOM 181 NE ARG A 12 -0.515 10.597 5.150 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.745 9.916 6.268 1.00 0.00 C ATOM 183 NH1 ARG A 12 -0.747 10.540 7.438 1.00 0.00 N ATOM 184 NH2 ARG A 12 -0.972 8.610 6.216 1.00 0.00 N ATOM 0 H ARG A 12 -2.379 13.860 2.350 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.562 14.424 4.918 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.798 14.110 3.767 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.972 14.913 5.314 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.686 12.992 6.401 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.381 12.292 4.953 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.187 12.300 4.159 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.473 12.287 5.888 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.520 10.088 4.266 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.572 11.544 7.481 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.924 10.016 8.295 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.970 8.127 5.317 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.148 8.088 7.075 1.00 0.00 H new ATOM 198 N ARG A 13 -2.226 16.830 3.108 1.00 0.00 N ATOM 199 CA ARG A 13 -2.129 18.278 2.967 1.00 0.00 C ATOM 200 C ARG A 13 -3.497 18.888 2.674 1.00 0.00 C ATOM 201 O ARG A 13 -3.768 20.033 3.038 1.00 0.00 O ATOM 202 CB ARG A 13 -1.148 18.638 1.850 1.00 0.00 C ATOM 203 CG ARG A 13 0.250 18.083 2.065 1.00 0.00 C ATOM 204 CD ARG A 13 0.984 18.832 3.166 1.00 0.00 C ATOM 205 NE ARG A 13 1.144 20.249 2.851 1.00 0.00 N ATOM 206 CZ ARG A 13 2.066 20.716 2.016 1.00 0.00 C ATOM 207 NH1 ARG A 13 2.905 19.884 1.415 1.00 0.00 N ATOM 208 NH2 ARG A 13 2.149 22.020 1.781 1.00 0.00 N ATOM 0 H ARG A 13 -1.848 16.303 2.320 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.762 18.686 3.909 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.536 18.264 0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.090 19.723 1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.187 17.026 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.817 18.152 1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.436 18.728 4.102 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.965 18.382 3.319 1.00 0.00 H new ATOM 0 HE ARG A 13 0.514 20.916 3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.844 18.881 1.593 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.611 20.246 0.775 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.505 22.663 2.241 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.857 22.379 1.140 1.00 0.00 H new ATOM 222 N ARG A 14 -4.355 18.116 2.014 1.00 0.00 N ATOM 223 CA ARG A 14 -5.693 18.581 1.672 1.00 0.00 C ATOM 224 C ARG A 14 -6.613 18.535 2.888 1.00 0.00 C ATOM 225 O ARG A 14 -7.552 19.323 2.999 1.00 0.00 O ATOM 226 CB ARG A 14 -6.278 17.730 0.544 1.00 0.00 C ATOM 227 CG ARG A 14 -5.804 18.143 -0.840 1.00 0.00 C ATOM 228 CD ARG A 14 -6.157 17.096 -1.885 1.00 0.00 C ATOM 229 NE ARG A 14 -7.573 17.129 -2.238 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.097 17.998 -3.095 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.325 18.899 -3.686 1.00 0.00 N ATOM 232 NH2 ARG A 14 -9.396 17.965 -3.365 1.00 0.00 N ATOM 0 H ARG A 14 -4.147 17.166 1.706 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.616 19.615 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.013 16.686 0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.366 17.793 0.580 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.257 19.097 -1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.725 18.295 -0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.557 17.261 -2.780 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.901 16.106 -1.507 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.194 16.447 -1.803 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.326 18.926 -3.483 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.730 19.565 -4.344 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.993 17.272 -2.914 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.797 18.633 -4.023 1.00 0.00 H new ATOM 246 N ARG A 15 -6.336 17.606 3.798 1.00 0.00 N ATOM 247 CA ARG A 15 -7.140 17.456 5.005 1.00 0.00 C ATOM 248 C ARG A 15 -7.214 18.771 5.776 1.00 0.00 C ATOM 249 O ARG A 15 -8.262 19.127 6.315 1.00 0.00 O ATOM 250 CB ARG A 15 -6.555 16.361 5.899 1.00 0.00 C ATOM 251 CG ARG A 15 -7.592 15.663 6.764 1.00 0.00 C ATOM 252 CD ARG A 15 -7.836 16.421 8.060 1.00 0.00 C ATOM 253 NE ARG A 15 -8.512 15.595 9.058 1.00 0.00 N ATOM 254 CZ ARG A 15 -7.887 14.708 9.824 1.00 0.00 C ATOM 255 NH1 ARG A 15 -6.578 14.533 9.707 1.00 0.00 N ATOM 256 NH2 ARG A 15 -8.571 13.995 10.709 1.00 0.00 N ATOM 0 H ARG A 15 -5.562 16.947 3.722 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.149 17.172 4.707 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.058 15.620 5.273 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.792 16.798 6.543 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.527 15.573 6.212 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.257 14.651 6.990 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.884 16.769 8.462 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.438 17.306 7.854 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.519 15.706 9.173 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.049 15.080 9.028 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.100 13.851 10.296 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.578 14.128 10.802 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.090 13.314 11.297 1.00 0.00 H new ATOM 270 N TRP A 16 -6.097 19.486 5.823 1.00 0.00 N ATOM 271 CA TRP A 16 -6.035 20.762 6.528 1.00 0.00 C ATOM 272 C TRP A 16 -6.895 21.811 5.832 1.00 0.00 C ATOM 273 O TRP A 16 -7.370 22.755 6.463 1.00 0.00 O ATOM 274 CB TRP A 16 -4.588 21.248 6.619 1.00 0.00 C ATOM 275 CG TRP A 16 -4.448 22.566 7.319 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.852 23.694 6.831 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.910 22.892 8.634 1.00 0.00 C ATOM 278 NE1 TRP A 16 -3.917 24.701 7.763 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.562 24.235 8.878 1.00 0.00 C ATOM 280 CE3 TRP A 16 -5.587 22.181 9.629 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -4.866 24.877 10.075 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -5.888 22.819 10.817 1.00 0.00 C ATOM 283 CH2 TRP A 16 -5.529 24.157 11.032 1.00 0.00 C ATOM 0 H TRP A 16 -5.221 19.205 5.382 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.424 20.612 7.535 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -3.993 20.501 7.144 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.177 21.333 5.613 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.397 23.781 5.856 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.545 25.643 7.644 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.870 21.151 9.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.589 25.907 10.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.409 22.278 11.593 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.780 24.629 11.971 1.00 0.00 H new ATOM 294 N ARG A 17 -7.091 21.639 4.529 1.00 0.00 N ATOM 295 CA ARG A 17 -7.893 22.573 3.747 1.00 0.00 C ATOM 296 C ARG A 17 -9.382 22.304 3.940 1.00 0.00 C ATOM 297 O ARG A 17 -10.130 23.181 4.371 1.00 0.00 O ATOM 298 CB ARG A 17 -7.533 22.470 2.264 1.00 0.00 C ATOM 299 CG ARG A 17 -8.029 23.642 1.434 1.00 0.00 C ATOM 300 CD ARG A 17 -9.492 23.475 1.052 1.00 0.00 C ATOM 301 NE ARG A 17 -9.858 24.307 -0.091 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.034 25.622 -0.016 1.00 0.00 C ATOM 303 NH1 ARG A 17 -9.877 26.250 1.140 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.366 26.310 -1.101 1.00 0.00 N ATOM 0 H ARG A 17 -6.706 20.862 3.992 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.675 23.582 4.097 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.450 22.399 2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.951 21.548 1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.902 24.567 1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.424 23.732 0.532 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.688 22.429 0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.121 23.733 1.904 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.985 23.854 -0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.620 25.724 1.975 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.013 27.259 1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.486 25.829 -1.993 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.501 27.319 -1.043 1.00 0.00 H new ATOM 318 N GLU A 18 -9.805 21.086 3.616 1.00 0.00 N ATOM 319 CA GLU A 18 -11.206 20.703 3.753 1.00 0.00 C ATOM 320 C GLU A 18 -11.688 20.907 5.186 1.00 0.00 C ATOM 321 O GLU A 18 -12.846 21.257 5.419 1.00 0.00 O ATOM 322 CB GLU A 18 -11.400 19.242 3.341 1.00 0.00 C ATOM 323 CG GLU A 18 -10.533 18.269 4.122 1.00 0.00 C ATOM 324 CD GLU A 18 -11.255 17.669 5.312 1.00 0.00 C ATOM 325 OE1 GLU A 18 -12.356 17.111 5.120 1.00 0.00 O ATOM 326 OE2 GLU A 18 -10.719 17.756 6.437 1.00 0.00 O ATOM 0 H GLU A 18 -9.199 20.348 3.257 1.00 0.00 H new ATOM 0 HA GLU A 18 -11.797 21.340 3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -12.447 18.971 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -11.179 19.140 2.279 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.205 17.468 3.459 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.637 18.784 4.468 1.00 0.00 H new ATOM 333 N ARG A 19 -10.793 20.686 6.143 1.00 0.00 N ATOM 334 CA ARG A 19 -11.127 20.844 7.553 1.00 0.00 C ATOM 335 C ARG A 19 -11.541 22.281 7.857 1.00 0.00 C ATOM 336 O ARG A 19 -12.409 22.522 8.696 1.00 0.00 O ATOM 337 CB ARG A 19 -9.936 20.449 8.429 1.00 0.00 C ATOM 338 CG ARG A 19 -10.192 20.621 9.917 1.00 0.00 C ATOM 339 CD ARG A 19 -11.217 19.619 10.426 1.00 0.00 C ATOM 340 NE ARG A 19 -11.537 19.831 11.835 1.00 0.00 N ATOM 341 CZ ARG A 19 -12.535 19.218 12.462 1.00 0.00 C ATOM 342 NH1 ARG A 19 -13.305 18.359 11.808 1.00 0.00 N ATOM 343 NH2 ARG A 19 -12.764 19.463 13.745 1.00 0.00 N ATOM 0 H ARG A 19 -9.831 20.397 5.967 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.968 20.187 7.776 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.679 19.408 8.231 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.072 21.050 8.146 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.258 20.497 10.465 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.544 21.634 10.112 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.127 19.698 9.832 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.834 18.608 10.289 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.963 20.485 12.367 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.132 18.168 10.821 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.071 17.890 12.292 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.174 20.123 14.252 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.531 18.992 14.225 1.00 0.00 H new ATOM 357 N GLN A 20 -10.915 23.229 7.168 1.00 0.00 N ATOM 358 CA GLN A 20 -11.218 24.642 7.365 1.00 0.00 C ATOM 359 C GLN A 20 -12.506 25.028 6.645 1.00 0.00 C ATOM 360 O GLN A 20 -13.189 25.974 7.038 1.00 0.00 O ATOM 361 CB GLN A 20 -10.061 25.508 6.865 1.00 0.00 C ATOM 362 CG GLN A 20 -9.920 26.825 7.611 1.00 0.00 C ATOM 363 CD GLN A 20 -8.816 27.699 7.050 1.00 0.00 C ATOM 364 OE1 GLN A 20 -9.071 28.784 6.528 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.578 27.229 7.155 1.00 0.00 N ATOM 0 H GLN A 20 -10.195 23.045 6.469 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.355 24.813 8.433 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.131 24.946 6.957 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.205 25.714 5.804 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.865 27.366 7.566 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.719 26.622 8.663 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.412 26.324 7.595 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.794 27.773 6.795 1.00 0.00 H new ATOM 374 N ARG A 21 -12.832 24.290 5.589 1.00 0.00 N ATOM 375 CA ARG A 21 -14.037 24.556 4.813 1.00 0.00 C ATOM 376 C ARG A 21 -15.262 24.627 5.719 1.00 0.00 C ATOM 377 O ARG A 21 -16.223 25.338 5.426 1.00 0.00 O ATOM 378 CB ARG A 21 -14.236 23.472 3.751 1.00 0.00 C ATOM 379 CG ARG A 21 -14.984 23.956 2.520 1.00 0.00 C ATOM 380 CD ARG A 21 -15.593 22.796 1.748 1.00 0.00 C ATOM 381 NE ARG A 21 -15.913 23.163 0.371 1.00 0.00 N ATOM 382 CZ ARG A 21 -16.931 23.949 0.037 1.00 0.00 C ATOM 383 NH1 ARG A 21 -17.723 24.448 0.975 1.00 0.00 N ATOM 384 NH2 ARG A 21 -17.157 24.238 -1.239 1.00 0.00 N ATOM 0 H ARG A 21 -12.278 23.503 5.251 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.915 25.520 4.319 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.262 23.090 3.447 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -14.782 22.638 4.193 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.771 24.648 2.820 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.303 24.508 1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -14.898 21.956 1.747 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.498 22.460 2.253 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.323 22.796 -0.375 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.552 24.229 1.956 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.504 25.051 0.716 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -16.549 23.857 -1.964 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -17.939 24.841 -1.495 1.00 0.00 H new ATOM 398 N ALA A 22 -15.221 23.883 6.820 1.00 0.00 N ATOM 399 CA ALA A 22 -16.327 23.862 7.769 1.00 0.00 C ATOM 400 C ALA A 22 -16.490 25.216 8.452 1.00 0.00 C ATOM 401 O ALA A 22 -17.608 25.673 8.686 1.00 0.00 O ATOM 402 CB ALA A 22 -16.113 22.769 8.805 1.00 0.00 C ATOM 0 H ALA A 22 -14.434 23.287 7.076 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.243 23.650 7.217 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.947 22.765 9.507 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.054 21.802 8.306 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.185 22.956 9.345 1.00 0.00 H new ATOM 408 N ALA A 23 -15.367 25.852 8.770 1.00 0.00 N ATOM 409 CA ALA A 23 -15.386 27.154 9.425 1.00 0.00 C ATOM 410 C ALA A 23 -15.518 28.280 8.405 1.00 0.00 C ATOM 411 O ALA A 23 -16.409 29.123 8.509 1.00 0.00 O ATOM 412 CB ALA A 23 -14.129 27.342 10.261 1.00 0.00 C ATOM 0 H ALA A 23 -14.433 25.487 8.585 1.00 0.00 H new ATOM 0 HA ALA A 23 -16.255 27.190 10.082 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -14.156 28.318 10.745 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -14.077 26.562 11.021 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.251 27.280 9.617 1.00 0.00 H new ATOM 418 N ALA A 24 -14.626 28.288 7.420 1.00 0.00 N ATOM 419 CA ALA A 24 -14.644 29.310 6.381 1.00 0.00 C ATOM 420 C ALA A 24 -15.964 29.293 5.618 1.00 0.00 C ATOM 421 O ALA A 24 -16.494 30.342 5.252 1.00 0.00 O ATOM 422 CB ALA A 24 -13.477 29.111 5.425 1.00 0.00 C ATOM 0 H ALA A 24 -13.882 27.598 7.320 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.544 30.283 6.861 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.503 29.881 4.654 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.539 29.180 5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.552 28.129 4.959 1.00 0.00 H new ATOM 428 N ALA A 25 -16.491 28.096 5.381 1.00 0.00 N ATOM 429 CA ALA A 25 -17.750 27.944 4.663 1.00 0.00 C ATOM 430 C ALA A 25 -18.820 27.327 5.556 1.00 0.00 C ATOM 431 O ALA A 25 -18.656 26.217 6.062 1.00 0.00 O ATOM 432 CB ALA A 25 -17.547 27.095 3.416 1.00 0.00 C ATOM 0 H ALA A 25 -16.065 27.217 5.676 1.00 0.00 H new ATOM 0 HA ALA A 25 -18.091 28.935 4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.495 26.990 2.889 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -16.820 27.577 2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.180 26.110 3.703 1.00 0.00 H new ATOM 438 N ARG A 26 -19.916 28.054 5.747 1.00 0.00 N ATOM 439 CA ARG A 26 -21.013 27.578 6.582 1.00 0.00 C ATOM 440 C ARG A 26 -22.091 26.910 5.734 1.00 0.00 C ATOM 441 O ARG A 26 -22.915 26.151 6.245 1.00 0.00 O ATOM 442 CB ARG A 26 -21.619 28.738 7.374 1.00 0.00 C ATOM 443 CG ARG A 26 -20.738 29.224 8.513 1.00 0.00 C ATOM 444 CD ARG A 26 -19.791 30.322 8.055 1.00 0.00 C ATOM 445 NE ARG A 26 -18.750 30.594 9.042 1.00 0.00 N ATOM 446 CZ ARG A 26 -18.977 31.201 10.202 1.00 0.00 C ATOM 447 NH1 ARG A 26 -20.202 31.596 10.518 1.00 0.00 N ATOM 448 NH2 ARG A 26 -17.977 31.413 11.049 1.00 0.00 N ATOM 449 OXT ARG A 26 -22.155 27.124 4.525 1.00 0.00 O ATOM 0 H ARG A 26 -20.068 28.975 5.335 1.00 0.00 H new ATOM 0 HA ARG A 26 -20.613 26.841 7.278 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -21.812 29.569 6.695 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -22.582 28.427 7.778 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -21.363 29.596 9.325 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -20.163 28.388 8.911 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -19.329 30.032 7.111 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -20.358 31.234 7.865 1.00 0.00 H new ATOM 0 HE ARG A 26 -17.796 30.302 8.829 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -20.973 31.434 9.870 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -20.374 32.062 11.409 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -17.033 31.110 10.810 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -18.153 31.879 11.939 1.00 0.00 H new