USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 Set 1.1: A 18 GLN : amide:sc= -0.809 K(o=-6.5,f=-8.7!) USER MOD Set 1.2: A 19 HIS :FLIP no HD1:sc= -5.67! F(o=-10,f=-6.5!) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.459 K(o=-0.46,f=-2.9!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 73:sc= 0.417 USER MOD Single : A 15 GLN : amide:sc= -0.35 K(o=-0.35,f=-2.7!) USER MOD Single : A 16 TYR OH : rot -30:sc= -0.0358 USER MOD Single : A 17 GLN : amide:sc= -0.0092 X(o=-0.0092,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 9.868 14.899 -9.486 1.00 0.00 N ATOM 2 CA PHE A 1 9.026 13.778 -9.108 1.00 0.00 C ATOM 3 C PHE A 1 8.521 13.930 -7.671 1.00 0.00 C ATOM 4 O PHE A 1 7.318 13.869 -7.422 1.00 0.00 O ATOM 5 CB PHE A 1 9.890 12.518 -9.200 1.00 0.00 C ATOM 6 CG PHE A 1 9.871 11.850 -10.577 1.00 0.00 C ATOM 7 CD1 PHE A 1 8.704 11.369 -11.082 1.00 0.00 C ATOM 8 CD2 PHE A 1 11.021 11.738 -11.294 1.00 0.00 C ATOM 9 CE1 PHE A 1 8.686 10.749 -12.360 1.00 0.00 C ATOM 10 CE2 PHE A 1 11.003 11.118 -12.571 1.00 0.00 C ATOM 11 CZ PHE A 1 9.836 10.637 -13.078 1.00 0.00 C ATOM 0 H1 PHE A 1 10.197 14.772 -10.464 1.00 0.00 H new ATOM 0 H2 PHE A 1 9.323 15.782 -9.416 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.688 14.948 -8.848 1.00 0.00 H new ATOM 0 HA PHE A 1 8.159 13.727 -9.766 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.918 12.776 -8.947 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.548 11.800 -8.454 1.00 0.00 H new ATOM 0 HD1 PHE A 1 7.791 11.458 -10.512 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.948 12.121 -10.892 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.759 10.367 -12.762 1.00 0.00 H new ATOM 0 HE2 PHE A 1 11.916 11.028 -13.140 1.00 0.00 H new ATOM 0 HZ PHE A 1 9.822 10.166 -14.050 1.00 0.00 H new ATOM 21 N ASN A 2 9.467 14.127 -6.764 1.00 0.00 N ATOM 22 CA ASN A 2 9.133 14.290 -5.359 1.00 0.00 C ATOM 23 C ASN A 2 8.850 12.918 -4.744 1.00 0.00 C ATOM 24 O ASN A 2 9.480 12.532 -3.760 1.00 0.00 O ATOM 25 CB ASN A 2 7.881 15.152 -5.186 1.00 0.00 C ATOM 26 CG ASN A 2 8.095 16.221 -4.113 1.00 0.00 C ATOM 27 OD1 ASN A 2 9.194 16.443 -3.631 1.00 0.00 O ATOM 28 ND2 ASN A 2 6.988 16.871 -3.768 1.00 0.00 N ATOM 0 H ASN A 2 10.464 14.177 -6.974 1.00 0.00 H new ATOM 0 HA ASN A 2 9.976 14.775 -4.867 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.629 15.628 -6.134 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.036 14.521 -4.912 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.027 17.605 -3.061 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.100 16.636 -4.211 1.00 0.00 H new ATOM 35 N ALA A 3 7.903 12.217 -5.350 1.00 0.00 N ATOM 36 CA ALA A 3 7.530 10.896 -4.874 1.00 0.00 C ATOM 37 C ALA A 3 7.498 9.923 -6.055 1.00 0.00 C ATOM 38 O ALA A 3 6.429 9.596 -6.565 1.00 0.00 O ATOM 39 CB ALA A 3 6.184 10.975 -4.149 1.00 0.00 C ATOM 0 H ALA A 3 7.383 12.539 -6.166 1.00 0.00 H new ATOM 0 HA ALA A 3 8.265 10.525 -4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.904 9.984 -3.792 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.266 11.656 -3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.422 11.342 -4.836 1.00 0.00 H new ATOM 45 N PRO A 4 8.716 9.478 -6.464 1.00 0.00 N ATOM 46 CA PRO A 4 8.838 8.550 -7.576 1.00 0.00 C ATOM 47 C PRO A 4 8.424 7.138 -7.158 1.00 0.00 C ATOM 48 O PRO A 4 8.148 6.291 -8.007 1.00 0.00 O ATOM 49 CB PRO A 4 10.294 8.638 -8.005 1.00 0.00 C ATOM 50 CG PRO A 4 11.037 9.258 -6.832 1.00 0.00 C ATOM 51 CD PRO A 4 10.005 9.845 -5.883 1.00 0.00 C ATOM 0 HA PRO A 4 8.176 8.799 -8.406 1.00 0.00 H new ATOM 0 HB2 PRO A 4 10.692 7.651 -8.242 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.401 9.248 -8.902 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.640 8.507 -6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.720 10.033 -7.180 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.116 9.440 -4.877 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.110 10.927 -5.804 1.00 0.00 H new ATOM 59 N PHE A 5 8.394 6.926 -5.851 1.00 0.00 N ATOM 60 CA PHE A 5 8.017 5.631 -5.310 1.00 0.00 C ATOM 61 C PHE A 5 6.908 5.774 -4.266 1.00 0.00 C ATOM 62 O PHE A 5 6.579 6.884 -3.852 1.00 0.00 O ATOM 63 CB PHE A 5 9.262 5.048 -4.639 1.00 0.00 C ATOM 64 CG PHE A 5 10.237 4.378 -5.609 1.00 0.00 C ATOM 65 CD1 PHE A 5 11.011 5.140 -6.429 1.00 0.00 C ATOM 66 CD2 PHE A 5 10.331 3.023 -5.652 1.00 0.00 C ATOM 67 CE1 PHE A 5 11.916 4.519 -7.329 1.00 0.00 C ATOM 68 CE2 PHE A 5 11.236 2.401 -6.552 1.00 0.00 C ATOM 69 CZ PHE A 5 12.009 3.163 -7.373 1.00 0.00 C ATOM 0 H PHE A 5 8.625 7.630 -5.150 1.00 0.00 H new ATOM 0 HA PHE A 5 7.646 4.988 -6.108 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.783 5.845 -4.109 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.951 4.319 -3.891 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.937 6.217 -6.395 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.717 2.419 -5.001 1.00 0.00 H new ATOM 0 HE1 PHE A 5 12.531 5.124 -7.979 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.311 1.324 -6.585 1.00 0.00 H new ATOM 0 HZ PHE A 5 12.696 2.691 -8.059 1.00 0.00 H new ATOM 79 N ASP A 6 6.363 4.633 -3.869 1.00 0.00 N ATOM 80 CA ASP A 6 5.298 4.617 -2.881 1.00 0.00 C ATOM 81 C ASP A 6 5.805 3.947 -1.602 1.00 0.00 C ATOM 82 O ASP A 6 6.148 2.765 -1.611 1.00 0.00 O ATOM 83 CB ASP A 6 4.090 3.824 -3.385 1.00 0.00 C ATOM 84 CG ASP A 6 3.497 4.318 -4.706 1.00 0.00 C ATOM 85 OD1 ASP A 6 3.784 3.770 -5.780 1.00 0.00 O ATOM 86 OD2 ASP A 6 2.697 5.325 -4.600 1.00 0.00 O ATOM 0 H ASP A 6 6.639 3.714 -4.214 1.00 0.00 H new ATOM 0 HA ASP A 6 4.998 5.648 -2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.383 2.781 -3.503 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.312 3.852 -2.622 1.00 0.00 H new ATOM 92 N VAL A 7 5.834 4.729 -0.534 1.00 0.00 N ATOM 93 CA VAL A 7 6.292 4.226 0.750 1.00 0.00 C ATOM 94 C VAL A 7 5.687 5.073 1.871 1.00 0.00 C ATOM 95 O VAL A 7 6.368 5.400 2.842 1.00 0.00 O ATOM 96 CB VAL A 7 7.821 4.193 0.783 1.00 0.00 C ATOM 97 CG1 VAL A 7 8.355 2.885 0.196 1.00 0.00 C ATOM 98 CG2 VAL A 7 8.412 5.402 0.055 1.00 0.00 C ATOM 0 H VAL A 7 5.548 5.708 -0.531 1.00 0.00 H new ATOM 0 HA VAL A 7 5.955 3.201 0.901 1.00 0.00 H new ATOM 0 HB VAL A 7 8.134 4.244 1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.444 2.888 0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.975 2.044 0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.026 2.790 -0.839 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.500 5.354 0.094 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.085 5.396 -0.985 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.072 6.319 0.537 1.00 0.00 H new ATOM 108 N GLY A 8 4.416 5.403 1.700 1.00 0.00 N ATOM 109 CA GLY A 8 3.711 6.206 2.685 1.00 0.00 C ATOM 110 C GLY A 8 2.197 6.122 2.480 1.00 0.00 C ATOM 111 O GLY A 8 1.523 7.145 2.389 1.00 0.00 O ATOM 0 H GLY A 8 3.855 5.129 0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.965 5.863 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.034 7.244 2.612 1.00 0.00 H new ATOM 115 N ILE A 9 1.709 4.892 2.414 1.00 0.00 N ATOM 116 CA ILE A 9 0.288 4.661 2.221 1.00 0.00 C ATOM 117 C ILE A 9 -0.142 3.441 3.039 1.00 0.00 C ATOM 118 O ILE A 9 -0.069 2.311 2.558 1.00 0.00 O ATOM 119 CB ILE A 9 -0.040 4.549 0.732 1.00 0.00 C ATOM 120 CG1 ILE A 9 0.451 5.780 -0.032 1.00 0.00 C ATOM 121 CG2 ILE A 9 -1.534 4.299 0.516 1.00 0.00 C ATOM 122 CD1 ILE A 9 1.917 5.623 -0.442 1.00 0.00 C ATOM 0 H ILE A 9 2.272 4.045 2.491 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.289 5.510 2.587 1.00 0.00 H new ATOM 0 HB ILE A 9 0.492 3.687 0.330 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.164 5.931 -0.919 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.337 6.668 0.590 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.740 4.223 -0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.822 3.370 1.008 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.106 5.125 0.938 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.241 6.512 -0.983 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.532 5.497 0.449 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.024 4.748 -1.084 1.00 0.00 H new ATOM 134 N LYS A 10 -0.580 3.711 4.260 1.00 0.00 N ATOM 135 CA LYS A 10 -1.021 2.650 5.149 1.00 0.00 C ATOM 136 C LYS A 10 -2.540 2.727 5.315 1.00 0.00 C ATOM 137 O LYS A 10 -3.088 2.219 6.292 1.00 0.00 O ATOM 138 CB LYS A 10 -0.254 2.705 6.471 1.00 0.00 C ATOM 139 CG LYS A 10 1.257 2.668 6.230 1.00 0.00 C ATOM 140 CD LYS A 10 1.996 2.137 7.461 1.00 0.00 C ATOM 141 CE LYS A 10 2.865 3.226 8.092 1.00 0.00 C ATOM 142 NZ LYS A 10 3.849 2.629 9.023 1.00 0.00 N ATOM 0 H LYS A 10 -0.639 4.650 4.655 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.797 1.674 4.718 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.518 3.614 7.011 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.546 1.864 7.100 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.476 2.036 5.369 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.615 3.669 5.990 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.275 1.773 8.193 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.619 1.289 7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.385 3.782 7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.236 3.938 8.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.431 3.382 9.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.348 2.118 9.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.461 1.967 8.504 1.00 0.00 H new ATOM 155 N LEU A 11 -3.177 3.368 4.346 1.00 0.00 N ATOM 156 CA LEU A 11 -4.621 3.519 4.373 1.00 0.00 C ATOM 157 C LEU A 11 -5.073 4.291 3.132 1.00 0.00 C ATOM 158 O LEU A 11 -5.282 5.502 3.192 1.00 0.00 O ATOM 159 CB LEU A 11 -5.069 4.156 5.690 1.00 0.00 C ATOM 160 CG LEU A 11 -6.321 3.555 6.334 1.00 0.00 C ATOM 161 CD1 LEU A 11 -6.238 3.624 7.860 1.00 0.00 C ATOM 162 CD2 LEU A 11 -7.588 4.222 5.797 1.00 0.00 C ATOM 0 H LEU A 11 -2.719 3.789 3.537 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.106 2.544 4.336 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.248 4.085 6.403 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.248 5.217 5.515 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.374 2.501 6.062 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.139 3.191 8.293 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.366 3.066 8.203 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.149 4.664 8.173 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.463 3.776 6.271 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.559 5.289 6.018 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.646 4.077 4.718 1.00 0.00 H new ATOM 174 N SER A 12 -5.209 3.560 2.035 1.00 0.00 N ATOM 175 CA SER A 12 -5.631 4.162 0.782 1.00 0.00 C ATOM 176 C SER A 12 -5.236 3.261 -0.390 1.00 0.00 C ATOM 177 O SER A 12 -5.855 3.311 -1.452 1.00 0.00 O ATOM 178 CB SER A 12 -5.024 5.555 0.608 1.00 0.00 C ATOM 179 OG SER A 12 -5.982 6.587 0.826 1.00 0.00 O ATOM 0 H SER A 12 -5.034 2.556 1.988 1.00 0.00 H new ATOM 0 HA SER A 12 -6.716 4.268 0.802 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.194 5.678 1.304 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.613 5.648 -0.397 1.00 0.00 H new ATOM 0 HG SER A 12 -6.179 6.653 1.784 1.00 0.00 H new ATOM 185 N GLY A 13 -4.208 2.458 -0.158 1.00 0.00 N ATOM 186 CA GLY A 13 -3.724 1.547 -1.181 1.00 0.00 C ATOM 187 C GLY A 13 -4.818 0.566 -1.604 1.00 0.00 C ATOM 188 O GLY A 13 -5.928 0.976 -1.944 1.00 0.00 O ATOM 0 H GLY A 13 -3.697 2.419 0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.385 2.115 -2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.862 0.996 -0.804 1.00 0.00 H new ATOM 192 N ALA A 14 -4.470 -0.712 -1.571 1.00 0.00 N ATOM 193 CA ALA A 14 -5.408 -1.755 -1.946 1.00 0.00 C ATOM 194 C ALA A 14 -5.639 -1.707 -3.459 1.00 0.00 C ATOM 195 O ALA A 14 -6.556 -2.346 -3.971 1.00 0.00 O ATOM 196 CB ALA A 14 -6.706 -1.583 -1.154 1.00 0.00 C ATOM 0 H ALA A 14 -3.549 -1.049 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.005 -2.738 -1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.410 -2.366 -1.435 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.493 -1.653 -0.087 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.140 -0.608 -1.375 1.00 0.00 H new ATOM 202 N GLN A 15 -4.789 -0.943 -4.130 1.00 0.00 N ATOM 203 CA GLN A 15 -4.889 -0.804 -5.573 1.00 0.00 C ATOM 204 C GLN A 15 -3.580 -1.234 -6.239 1.00 0.00 C ATOM 205 O GLN A 15 -3.593 -1.836 -7.312 1.00 0.00 O ATOM 206 CB GLN A 15 -5.256 0.630 -5.962 1.00 0.00 C ATOM 207 CG GLN A 15 -5.561 0.731 -7.457 1.00 0.00 C ATOM 208 CD GLN A 15 -7.027 1.097 -7.694 1.00 0.00 C ATOM 209 OE1 GLN A 15 -7.739 1.526 -6.801 1.00 0.00 O ATOM 210 NE2 GLN A 15 -7.437 0.906 -8.945 1.00 0.00 N ATOM 0 H GLN A 15 -4.029 -0.415 -3.702 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.687 -1.457 -5.927 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.123 0.956 -5.387 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.435 1.301 -5.708 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.917 1.482 -7.913 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.337 -0.219 -7.943 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.789 0.544 -9.644 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.399 1.122 -9.205 1.00 0.00 H new ATOM 219 N TYR A 16 -2.480 -0.909 -5.575 1.00 0.00 N ATOM 220 CA TYR A 16 -1.166 -1.254 -6.090 1.00 0.00 C ATOM 221 C TYR A 16 -0.289 -1.860 -4.991 1.00 0.00 C ATOM 222 O TYR A 16 -0.729 -2.744 -4.259 1.00 0.00 O ATOM 223 CB TYR A 16 -0.538 0.060 -6.560 1.00 0.00 C ATOM 224 CG TYR A 16 -0.418 1.119 -5.463 1.00 0.00 C ATOM 225 CD1 TYR A 16 -1.554 1.668 -4.905 1.00 0.00 C ATOM 226 CD2 TYR A 16 0.828 1.527 -5.032 1.00 0.00 C ATOM 227 CE1 TYR A 16 -1.441 2.665 -3.873 1.00 0.00 C ATOM 228 CE2 TYR A 16 0.942 2.524 -3.999 1.00 0.00 C ATOM 229 CZ TYR A 16 -0.199 3.044 -3.470 1.00 0.00 C ATOM 230 OH TYR A 16 -0.091 3.986 -2.496 1.00 0.00 O ATOM 0 H TYR A 16 -2.472 -0.411 -4.685 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.249 -1.988 -6.892 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.454 -0.146 -6.962 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.135 0.464 -7.377 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.529 1.349 -5.243 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.718 1.099 -5.469 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.323 3.102 -3.429 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.911 2.852 -3.652 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.859 4.593 -2.541 1.00 0.00 H new ATOM 240 N GLN A 17 0.935 -1.359 -4.913 1.00 0.00 N ATOM 241 CA GLN A 17 1.877 -1.840 -3.917 1.00 0.00 C ATOM 242 C GLN A 17 1.401 -1.465 -2.512 1.00 0.00 C ATOM 243 O GLN A 17 2.044 -1.812 -1.521 1.00 0.00 O ATOM 244 CB GLN A 17 3.282 -1.295 -4.183 1.00 0.00 C ATOM 245 CG GLN A 17 3.940 -2.028 -5.354 1.00 0.00 C ATOM 246 CD GLN A 17 4.206 -1.072 -6.519 1.00 0.00 C ATOM 247 OE1 GLN A 17 4.854 -0.047 -6.380 1.00 0.00 O ATOM 248 NE2 GLN A 17 3.671 -1.463 -7.672 1.00 0.00 N ATOM 0 H GLN A 17 1.296 -0.625 -5.523 1.00 0.00 H new ATOM 0 HA GLN A 17 1.925 -2.927 -3.986 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.227 -0.228 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.895 -1.406 -3.289 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.877 -2.477 -5.026 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.296 -2.842 -5.687 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.140 -2.333 -7.719 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.792 -0.893 -8.509 1.00 0.00 H new ATOM 257 N GLN A 18 0.279 -0.761 -2.469 1.00 0.00 N ATOM 258 CA GLN A 18 -0.289 -0.335 -1.202 1.00 0.00 C ATOM 259 C GLN A 18 0.756 0.418 -0.376 1.00 0.00 C ATOM 260 O GLN A 18 0.813 1.646 -0.411 1.00 0.00 O ATOM 261 CB GLN A 18 -0.848 -1.527 -0.423 1.00 0.00 C ATOM 262 CG GLN A 18 -1.455 -1.078 0.907 1.00 0.00 C ATOM 263 CD GLN A 18 -1.104 -2.058 2.028 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.325 -2.982 1.860 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.720 -1.806 3.180 1.00 0.00 N ATOM 0 H GLN A 18 -0.252 -0.475 -3.292 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.117 0.343 -1.408 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.607 -2.033 -1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.053 -2.250 -0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.089 -0.083 1.161 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.538 -1.004 0.810 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.361 -1.016 3.254 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.552 -2.403 3.990 1.00 0.00 H new ATOM 274 N HIS A 19 1.557 -0.351 0.346 1.00 0.00 N ATOM 275 CA HIS A 19 2.598 0.227 1.179 1.00 0.00 C ATOM 276 C HIS A 19 3.802 0.601 0.312 1.00 0.00 C ATOM 277 O HIS A 19 3.857 1.700 -0.237 1.00 0.00 O ATOM 278 CB HIS A 19 2.965 -0.717 2.325 1.00 0.00 C ATOM 279 CG HIS A 19 2.112 -0.545 3.560 1.00 0.00 C ATOM 280 ND1 HIS A 19 0.781 -0.281 3.695 1.00 0.00 N flip ATOM 281 CD2 HIS A 19 2.623 -0.640 4.843 1.00 0.00 C flip ATOM 282 CE1 HIS A 19 0.493 -0.221 4.989 1.00 0.00 C flip ATOM 283 NE2 HIS A 19 1.634 -0.442 5.703 1.00 0.00 N flip ATOM 0 H HIS A 19 1.506 -1.369 0.372 1.00 0.00 H new ATOM 0 HA HIS A 19 2.229 1.142 1.643 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.878 -1.746 1.976 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.010 -0.558 2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.653 -0.841 5.100 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.484 -0.029 5.408 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.712 -0.453 6.720 1.00 0.00 H new ATOM 291 N GLY A 20 4.734 -0.335 0.215 1.00 0.00 N ATOM 292 CA GLY A 20 5.934 -0.117 -0.577 1.00 0.00 C ATOM 293 C GLY A 20 6.766 -1.397 -0.673 1.00 0.00 C ATOM 294 O GLY A 20 7.146 -1.814 -1.767 1.00 0.00 O ATOM 0 H GLY A 20 4.683 -1.246 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.658 0.218 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.531 0.677 -0.128 1.00 0.00 H new ATOM 298 N ARG A 21 7.025 -1.985 0.486 1.00 0.00 N ATOM 299 CA ARG A 21 7.807 -3.208 0.545 1.00 0.00 C ATOM 300 C ARG A 21 9.169 -3.002 -0.119 1.00 0.00 C ATOM 301 O ARG A 21 9.365 -2.037 -0.855 1.00 0.00 O ATOM 302 CB ARG A 21 7.079 -4.361 -0.149 1.00 0.00 C ATOM 303 CG ARG A 21 6.573 -5.384 0.871 1.00 0.00 C ATOM 304 CD ARG A 21 5.902 -6.568 0.173 1.00 0.00 C ATOM 305 NE ARG A 21 5.368 -7.513 1.180 1.00 0.00 N ATOM 306 CZ ARG A 21 6.086 -8.514 1.734 1.00 0.00 C ATOM 307 NH1 ARG A 21 7.375 -8.708 1.383 1.00 0.00 N ATOM 308 NH2 ARG A 21 5.508 -9.299 2.624 1.00 0.00 N ATOM 0 H ARG A 21 6.707 -1.637 1.391 1.00 0.00 H new ATOM 0 HA ARG A 21 7.947 -3.460 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.240 -3.971 -0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.752 -4.848 -0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.405 -5.739 1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.864 -4.907 1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.095 -6.213 -0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.620 -7.076 -0.470 1.00 0.00 H new ATOM 0 HE ARG A 21 4.398 -7.401 1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.814 -8.096 0.695 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.910 -9.466 1.806 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.534 -9.145 2.884 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.036 -10.060 3.052 1.00 0.00 H new ATOM 321 N ALA A 22 10.077 -3.924 0.166 1.00 0.00 N ATOM 322 CA ALA A 22 11.416 -3.855 -0.394 1.00 0.00 C ATOM 323 C ALA A 22 11.851 -5.253 -0.836 1.00 0.00 C ATOM 324 O ALA A 22 12.291 -5.441 -1.970 1.00 0.00 O ATOM 325 CB ALA A 22 12.370 -3.246 0.636 1.00 0.00 C ATOM 0 H ALA A 22 9.911 -4.723 0.778 1.00 0.00 H new ATOM 0 HA ALA A 22 11.432 -3.211 -1.273 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.374 -3.194 0.216 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.033 -2.242 0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.383 -3.867 1.532 1.00 0.00 H new ATOM 331 N LEU A 23 11.715 -6.199 0.081 1.00 0.00 N ATOM 332 CA LEU A 23 12.090 -7.574 -0.200 1.00 0.00 C ATOM 333 C LEU A 23 11.458 -8.010 -1.524 1.00 0.00 C ATOM 334 O LEU A 23 10.437 -7.462 -1.938 1.00 0.00 O ATOM 335 CB LEU A 23 11.729 -8.480 0.980 1.00 0.00 C ATOM 336 CG LEU A 23 12.480 -8.210 2.286 1.00 0.00 C ATOM 337 CD1 LEU A 23 11.765 -8.858 3.473 1.00 0.00 C ATOM 338 CD2 LEU A 23 13.939 -8.658 2.182 1.00 0.00 C ATOM 0 H LEU A 23 11.350 -6.040 1.020 1.00 0.00 H new ATOM 0 HA LEU A 23 13.170 -7.657 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.660 -8.385 1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.909 -9.514 0.687 1.00 0.00 H new ATOM 0 HG LEU A 23 12.485 -7.134 2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.319 -8.651 4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.758 -8.450 3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.708 -9.936 3.319 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.450 -8.455 3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.977 -9.727 1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.431 -8.112 1.377 1.00 0.00 H new HETATM 350 N NH2 A 224 12.091 -8.990 -2.151 1.00 0.00 N TER 353 NH2 A 224