USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 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 NoAdj-H: A 25 LYS HZ1 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD NoAdj-H: A 25 LYS HZ2 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD Single : A 1 ASP N :NH3+ 167:sc= 0 (180deg=-0.163) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.0499 F(o=-3.8!,f=-0.05) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= -22.9! (180deg=-23.2!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.966 F(o=-2!,f=-0.97) USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0185) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.114 9.517 -7.015 1.00 0.00 N ATOM 2 CA ASP A 1 -13.917 10.030 -5.919 1.00 0.00 C ATOM 3 C ASP A 1 -13.457 9.385 -4.609 1.00 0.00 C ATOM 4 O ASP A 1 -14.280 8.956 -3.801 1.00 0.00 O ATOM 5 CB ASP A 1 -15.396 9.694 -6.116 1.00 0.00 C ATOM 6 CG ASP A 1 -16.373 10.627 -5.397 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.460 11.798 -5.827 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.010 10.148 -4.434 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.556 9.776 -7.920 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.159 9.926 -6.967 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.051 8.481 -6.944 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.793 11.113 -5.889 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.618 9.712 -7.183 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.570 8.675 -5.772 1.00 0.00 H new ATOM 12 N LEU A 2 -12.144 9.336 -4.440 1.00 0.00 N ATOM 13 CA LEU A 2 -11.564 8.749 -3.244 1.00 0.00 C ATOM 14 C LEU A 2 -10.041 8.706 -3.388 1.00 0.00 C ATOM 15 O LEU A 2 -9.317 8.870 -2.408 1.00 0.00 O ATOM 16 CB LEU A 2 -12.195 7.385 -2.956 1.00 0.00 C ATOM 17 CG LEU A 2 -12.334 6.445 -4.154 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.369 5.262 -4.040 1.00 0.00 C ATOM 19 CD2 LEU A 2 -13.783 5.987 -4.327 1.00 0.00 C ATOM 0 H LEU A 2 -11.465 9.693 -5.112 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.784 9.365 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.598 6.884 -2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.185 7.547 -2.530 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.061 6.997 -5.053 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.489 4.610 -4.905 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.344 5.631 -4.003 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.586 4.702 -3.130 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.854 5.320 -5.186 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.107 5.460 -3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.422 6.855 -4.489 1.00 0.00 H new ATOM 30 N THR A 3 -9.602 8.483 -4.617 1.00 0.00 N ATOM 31 CA THR A 3 -8.179 8.415 -4.903 1.00 0.00 C ATOM 32 C THR A 3 -7.530 9.787 -4.708 1.00 0.00 C ATOM 33 O THR A 3 -6.670 9.955 -3.845 1.00 0.00 O ATOM 34 CB THR A 3 -8.006 7.856 -6.316 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.659 6.590 -6.271 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.550 7.512 -6.636 1.00 0.00 C ATOM 0 H THR A 3 -10.207 8.347 -5.427 1.00 0.00 H new ATOM 0 HA THR A 3 -7.668 7.747 -4.210 1.00 0.00 H new ATOM 0 HB THR A 3 -8.375 8.582 -7.041 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.596 6.158 -7.149 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.483 7.119 -7.651 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.937 8.410 -6.553 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.190 6.761 -5.932 1.00 0.00 H new ATOM 64 N HIS A 5 -8.372 12.049 -3.232 1.00 0.00 N ATOM 65 CA HIS A 5 -8.506 12.448 -1.841 1.00 0.00 C ATOM 66 C HIS A 5 -7.340 11.881 -1.030 1.00 0.00 C ATOM 67 O HIS A 5 -6.855 12.523 -0.100 1.00 0.00 O ATOM 68 CB HIS A 5 -9.871 12.035 -1.287 1.00 0.00 C ATOM 69 CG HIS A 5 -10.534 13.092 -0.436 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.933 14.317 -0.939 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.864 13.093 0.888 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.476 15.017 0.046 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.432 14.255 1.178 1.00 0.00 N ATOM 0 HA HIS A 5 -8.461 13.534 -1.764 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.530 11.788 -2.119 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.752 11.128 -0.694 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.692 12.284 1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.882 16.015 -0.033 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.779 14.534 2.096 1.00 0.00 H new ATOM 81 N LEU A 6 -6.924 10.681 -1.411 1.00 0.00 N ATOM 82 CA LEU A 6 -5.824 10.019 -0.731 1.00 0.00 C ATOM 83 C LEU A 6 -4.544 10.834 -0.929 1.00 0.00 C ATOM 84 O LEU A 6 -4.375 11.889 -0.319 1.00 0.00 O ATOM 85 CB LEU A 6 -5.706 8.566 -1.193 1.00 0.00 C ATOM 86 CG LEU A 6 -6.942 7.690 -0.977 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.546 6.230 -0.751 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.805 8.233 0.164 1.00 0.00 C ATOM 0 H LEU A 6 -7.330 10.151 -2.182 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.011 9.974 0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.464 8.562 -2.256 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.865 8.107 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.547 7.723 -1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.443 5.629 -0.600 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.004 5.861 -1.622 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.909 6.158 0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.677 7.593 0.297 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.222 8.249 1.085 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.131 9.245 -0.076 1.00 0.00 H new ATOM 99 N LEU A 7 -3.676 10.314 -1.784 1.00 0.00 N ATOM 100 CA LEU A 7 -2.416 10.980 -2.068 1.00 0.00 C ATOM 101 C LEU A 7 -2.040 11.879 -0.890 1.00 0.00 C ATOM 102 O LEU A 7 -2.064 11.442 0.260 1.00 0.00 O ATOM 103 CB LEU A 7 -2.492 11.718 -3.406 1.00 0.00 C ATOM 104 CG LEU A 7 -2.877 10.871 -4.621 1.00 0.00 C ATOM 105 CD1 LEU A 7 -2.878 11.713 -5.898 1.00 0.00 C ATOM 106 CD2 LEU A 7 -1.970 9.645 -4.743 1.00 0.00 C ATOM 0 H LEU A 7 -3.820 9.440 -2.289 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.615 10.249 -2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.214 12.529 -3.310 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.522 12.176 -3.601 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.894 10.506 -4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.155 11.087 -6.746 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.597 12.526 -5.797 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.883 12.127 -6.062 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.264 9.060 -5.614 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.935 9.968 -4.856 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.063 9.033 -3.846 1.00 0.00 H new ATOM 117 N ARG A 8 -1.702 13.117 -1.215 1.00 0.00 N ATOM 118 CA ARG A 8 -1.322 14.082 -0.197 1.00 0.00 C ATOM 119 C ARG A 8 -0.509 13.399 0.905 1.00 0.00 C ATOM 120 O ARG A 8 0.707 13.254 0.784 1.00 0.00 O ATOM 121 CB ARG A 8 -2.554 14.742 0.424 1.00 0.00 C ATOM 122 CG ARG A 8 -3.193 15.734 -0.549 1.00 0.00 C ATOM 123 CD ARG A 8 -2.255 16.911 -0.828 1.00 0.00 C ATOM 124 NE ARG A 8 -1.463 16.649 -2.049 1.00 0.00 N ATOM 125 CZ ARG A 8 -0.468 17.435 -2.481 1.00 0.00 C ATOM 126 NH1 ARG A 8 -0.136 18.536 -1.793 1.00 0.00 N ATOM 127 NH2 ARG A 8 0.199 17.118 -3.600 1.00 0.00 N ATOM 0 H ARG A 8 -1.683 13.475 -2.170 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.716 14.850 -0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.281 13.978 0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.271 15.258 1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.435 15.228 -1.484 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.131 16.103 -0.134 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.834 17.827 -0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.589 17.065 0.021 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.688 15.818 -2.596 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.641 18.776 -0.940 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.622 19.134 -2.122 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.051 16.278 -4.122 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.957 17.716 -3.929 1.00 0.00 H new ATOM 138 N GLU A 9 -1.212 12.995 1.952 1.00 0.00 N ATOM 139 CA GLU A 9 -0.573 12.329 3.073 1.00 0.00 C ATOM 140 C GLU A 9 0.351 11.216 2.573 1.00 0.00 C ATOM 141 O GLU A 9 1.367 10.919 3.199 1.00 0.00 O ATOM 142 CB GLU A 9 -1.611 11.780 4.052 1.00 0.00 C ATOM 143 CG GLU A 9 -2.418 10.645 3.417 1.00 0.00 C ATOM 144 CD GLU A 9 -3.921 10.895 3.560 1.00 0.00 C ATOM 145 OE1 GLU A 9 -4.306 12.082 3.512 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.649 9.891 3.716 1.00 0.00 O ATOM 0 H GLU A 9 -2.220 13.117 2.048 1.00 0.00 H new ATOM 0 HA GLU A 9 0.029 13.063 3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.112 11.418 4.951 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.283 12.580 4.361 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.159 10.556 2.362 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.156 9.699 3.890 1.00 0.00 H new ATOM 151 N VAL A 10 -0.034 10.631 1.449 1.00 0.00 N ATOM 152 CA VAL A 10 0.746 9.558 0.858 1.00 0.00 C ATOM 153 C VAL A 10 1.939 10.155 0.107 1.00 0.00 C ATOM 154 O VAL A 10 3.089 9.909 0.468 1.00 0.00 O ATOM 155 CB VAL A 10 -0.147 8.690 -0.032 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.581 7.414 -0.461 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.465 8.362 0.669 1.00 0.00 C ATOM 0 H VAL A 10 -0.877 10.880 0.931 1.00 0.00 H new ATOM 0 HA VAL A 10 1.144 8.903 1.633 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.380 9.260 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.076 6.815 -1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.479 7.678 -1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.858 6.839 0.422 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.081 7.744 0.015 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.261 7.821 1.593 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.994 9.286 0.899 1.00 0.00 H new ATOM 167 N LEU A 11 1.623 10.925 -0.923 1.00 0.00 N ATOM 168 CA LEU A 11 2.655 11.558 -1.728 1.00 0.00 C ATOM 169 C LEU A 11 3.730 12.138 -0.806 1.00 0.00 C ATOM 170 O LEU A 11 4.890 12.257 -1.197 1.00 0.00 O ATOM 171 CB LEU A 11 2.039 12.588 -2.676 1.00 0.00 C ATOM 172 CG LEU A 11 1.354 12.025 -3.924 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.523 13.100 -4.625 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.374 11.385 -4.867 1.00 0.00 C ATOM 0 H LEU A 11 0.668 11.125 -1.219 1.00 0.00 H new ATOM 0 HA LEU A 11 3.144 10.823 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.309 13.175 -2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.824 13.274 -2.995 1.00 0.00 H new ATOM 0 HG LEU A 11 0.666 11.239 -3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.047 12.674 -5.508 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.243 13.470 -3.943 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.171 13.924 -4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.861 10.993 -5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.103 12.134 -5.176 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.885 10.572 -4.352 1.00 0.00 H new ATOM 185 N GLU A 12 3.307 12.482 0.401 1.00 0.00 N ATOM 186 CA GLU A 12 4.219 13.046 1.381 1.00 0.00 C ATOM 187 C GLU A 12 5.014 11.933 2.069 1.00 0.00 C ATOM 188 O GLU A 12 6.231 11.848 1.914 1.00 0.00 O ATOM 189 CB GLU A 12 3.466 13.895 2.407 1.00 0.00 C ATOM 190 CG GLU A 12 3.855 15.370 2.288 1.00 0.00 C ATOM 191 CD GLU A 12 3.084 16.222 3.300 1.00 0.00 C ATOM 192 OE1 GLU A 12 3.098 15.841 4.489 1.00 0.00 O ATOM 193 OE2 GLU A 12 2.501 17.237 2.859 1.00 0.00 O ATOM 0 H GLU A 12 2.344 12.381 0.723 1.00 0.00 H new ATOM 0 HA GLU A 12 4.920 13.700 0.861 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.392 13.785 2.257 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.686 13.537 3.413 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.926 15.482 2.454 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.650 15.724 1.278 1.00 0.00 H new ATOM 217 N ALA A 14 5.344 8.969 1.393 1.00 0.00 N ATOM 218 CA ALA A 14 6.108 8.220 0.409 1.00 0.00 C ATOM 219 C ALA A 14 7.529 8.782 0.338 1.00 0.00 C ATOM 220 O ALA A 14 8.471 8.060 0.018 1.00 0.00 O ATOM 221 CB ALA A 14 5.391 8.273 -0.942 1.00 0.00 C ATOM 0 HA ALA A 14 6.183 7.171 0.697 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.964 7.711 -1.680 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.397 7.835 -0.844 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.300 9.310 -1.265 1.00 0.00 H new ATOM 227 N ARG A 15 7.639 10.068 0.641 1.00 0.00 N ATOM 228 CA ARG A 15 8.929 10.735 0.616 1.00 0.00 C ATOM 229 C ARG A 15 9.850 10.152 1.690 1.00 0.00 C ATOM 230 O ARG A 15 10.835 9.487 1.374 1.00 0.00 O ATOM 231 CB ARG A 15 8.776 12.239 0.847 1.00 0.00 C ATOM 232 CG ARG A 15 7.789 12.850 -0.150 1.00 0.00 C ATOM 233 CD ARG A 15 8.374 12.857 -1.565 1.00 0.00 C ATOM 234 NE ARG A 15 9.380 13.934 -1.691 1.00 0.00 N ATOM 235 CZ ARG A 15 9.731 14.502 -2.854 1.00 0.00 C ATOM 236 NH1 ARG A 15 9.159 14.098 -3.995 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.652 15.475 -2.873 1.00 0.00 N ATOM 0 H ARG A 15 6.855 10.665 0.905 1.00 0.00 H new ATOM 0 HA ARG A 15 9.366 10.573 -0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.430 12.421 1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.746 12.726 0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.858 12.283 -0.140 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.545 13.869 0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.833 11.892 -1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.579 13.004 -2.296 1.00 0.00 H new ATOM 0 HE ARG A 15 9.835 14.265 -0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.457 13.359 -3.979 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.426 14.530 -4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.086 15.783 -2.003 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.919 15.907 -3.757 1.00 0.00 H new ATOM 248 N ALA A 16 9.496 10.423 2.938 1.00 0.00 N ATOM 249 CA ALA A 16 10.277 9.933 4.061 1.00 0.00 C ATOM 250 C ALA A 16 10.163 8.409 4.131 1.00 0.00 C ATOM 251 O ALA A 16 10.930 7.756 4.836 1.00 0.00 O ATOM 252 CB ALA A 16 9.806 10.613 5.346 1.00 0.00 C ATOM 0 H ALA A 16 8.679 10.976 3.196 1.00 0.00 H new ATOM 0 HA ALA A 16 11.331 10.178 3.931 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.392 10.245 6.188 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.937 11.691 5.256 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.752 10.388 5.511 1.00 0.00 H new ATOM 258 N GLU A 17 9.196 7.885 3.390 1.00 0.00 N ATOM 259 CA GLU A 17 8.971 6.450 3.358 1.00 0.00 C ATOM 260 C GLU A 17 9.679 5.826 2.154 1.00 0.00 C ATOM 261 O GLU A 17 9.750 4.605 2.034 1.00 0.00 O ATOM 262 CB GLU A 17 7.475 6.131 3.342 1.00 0.00 C ATOM 263 CG GLU A 17 6.822 6.491 4.677 1.00 0.00 C ATOM 264 CD GLU A 17 5.367 6.018 4.722 1.00 0.00 C ATOM 265 OE1 GLU A 17 4.882 5.575 3.659 1.00 0.00 O ATOM 266 OE2 GLU A 17 4.775 6.110 5.818 1.00 0.00 O ATOM 0 H GLU A 17 8.560 8.429 2.807 1.00 0.00 H new ATOM 0 HA GLU A 17 9.392 6.016 4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.991 6.683 2.536 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.328 5.071 3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.382 6.035 5.494 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.862 7.570 4.826 1.00 0.00 H new ATOM 271 N GLN A 18 10.184 6.696 1.291 1.00 0.00 N ATOM 272 CA GLN A 18 10.884 6.246 0.100 1.00 0.00 C ATOM 273 C GLN A 18 12.291 5.764 0.460 1.00 0.00 C ATOM 274 O GLN A 18 13.280 6.296 -0.042 1.00 0.00 O ATOM 275 CB GLN A 18 10.937 7.353 -0.956 1.00 0.00 C ATOM 276 CG GLN A 18 10.113 6.975 -2.189 1.00 0.00 C ATOM 277 CD GLN A 18 10.465 7.869 -3.379 1.00 0.00 C ATOM 278 OE1 GLN A 18 10.768 9.120 -3.046 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 10.463 7.450 -4.525 1.00 0.00 N flip ATOM 0 H GLN A 18 10.122 7.709 1.393 1.00 0.00 H new ATOM 0 HA GLN A 18 10.333 5.408 -0.326 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.558 8.283 -0.532 1.00 0.00 H new ATOM 0 HB3 GLN A 18 11.972 7.534 -1.247 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.296 5.932 -2.447 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.051 7.066 -1.963 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.220 6.477 -4.712 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.704 8.073 -5.296 1.00 0.00 H new ATOM 308 N ALA A 20 12.414 3.113 3.550 1.00 0.00 N ATOM 309 CA ALA A 20 12.062 2.018 4.438 1.00 0.00 C ATOM 310 C ALA A 20 11.272 0.966 3.657 1.00 0.00 C ATOM 311 O ALA A 20 11.437 -0.232 3.882 1.00 0.00 O ATOM 312 CB ALA A 20 11.283 2.563 5.636 1.00 0.00 C ATOM 0 HA ALA A 20 12.959 1.535 4.825 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.019 1.742 6.302 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.900 3.283 6.174 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.374 3.053 5.287 1.00 0.00 H new ATOM 318 N GLN A 21 10.432 1.453 2.756 1.00 0.00 N ATOM 319 CA GLN A 21 9.616 0.568 1.941 1.00 0.00 C ATOM 320 C GLN A 21 10.503 -0.402 1.159 1.00 0.00 C ATOM 321 O GLN A 21 10.277 -1.611 1.182 1.00 0.00 O ATOM 322 CB GLN A 21 8.716 1.370 0.998 1.00 0.00 C ATOM 323 CG GLN A 21 7.239 1.093 1.284 1.00 0.00 C ATOM 324 CD GLN A 21 6.665 2.124 2.258 1.00 0.00 C ATOM 325 OE1 GLN A 21 7.550 2.587 3.136 1.00 0.00 O flip ATOM 326 NE2 GLN A 21 5.497 2.474 2.216 1.00 0.00 N flip ATOM 0 H GLN A 21 10.298 2.447 2.572 1.00 0.00 H new ATOM 0 HA GLN A 21 8.972 -0.013 2.601 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.919 2.435 1.113 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.945 1.112 -0.036 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.674 1.115 0.352 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.127 0.092 1.701 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.871 2.078 1.515 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.147 3.163 2.882 1.00 0.00 H new ATOM 333 N GLU A 22 11.494 0.163 0.487 1.00 0.00 N ATOM 334 CA GLU A 22 12.417 -0.638 -0.300 1.00 0.00 C ATOM 335 C GLU A 22 12.881 -1.855 0.502 1.00 0.00 C ATOM 336 O GLU A 22 12.491 -2.983 0.205 1.00 0.00 O ATOM 337 CB GLU A 22 13.610 0.199 -0.767 1.00 0.00 C ATOM 338 CG GLU A 22 13.941 -0.086 -2.233 1.00 0.00 C ATOM 339 CD GLU A 22 13.671 -1.552 -2.581 1.00 0.00 C ATOM 340 OE1 GLU A 22 14.354 -2.119 -3.446 1.00 0.00 O ATOM 0 H GLU A 22 11.679 1.166 0.471 1.00 0.00 H new ATOM 0 HA GLU A 22 11.894 -0.991 -1.189 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.387 1.258 -0.640 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.478 -0.021 -0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.344 0.560 -2.877 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.987 0.151 -2.426 1.00 0.00 H new ATOM 347 N ALA A 23 13.706 -1.586 1.502 1.00 0.00 N ATOM 348 CA ALA A 23 14.229 -2.644 2.349 1.00 0.00 C ATOM 349 C ALA A 23 13.077 -3.552 2.788 1.00 0.00 C ATOM 350 O ALA A 23 13.290 -4.724 3.096 1.00 0.00 O ATOM 351 CB ALA A 23 14.972 -2.030 3.535 1.00 0.00 C ATOM 0 H ALA A 23 14.026 -0.649 1.745 1.00 0.00 H new ATOM 0 HA ALA A 23 14.944 -3.257 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.364 -2.825 4.170 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.796 -1.417 3.170 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.286 -1.410 4.112 1.00 0.00 H new ATOM 357 N HIS A 24 11.885 -2.977 2.804 1.00 0.00 N ATOM 358 CA HIS A 24 10.700 -3.719 3.201 1.00 0.00 C ATOM 359 C HIS A 24 10.357 -4.751 2.125 1.00 0.00 C ATOM 360 O HIS A 24 10.464 -5.954 2.357 1.00 0.00 O ATOM 361 CB HIS A 24 9.540 -2.770 3.505 1.00 0.00 C ATOM 362 CG HIS A 24 8.895 -2.997 4.851 1.00 0.00 C ATOM 363 ND1 HIS A 24 9.372 -2.427 6.017 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.806 -3.740 5.202 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.598 -2.815 7.020 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.628 -3.628 6.513 1.00 0.00 N ATOM 0 H HIS A 24 11.713 -2.005 2.548 1.00 0.00 H new ATOM 0 HA HIS A 24 10.899 -4.262 4.125 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.902 -1.743 3.456 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.783 -2.878 2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.193 -4.320 4.528 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.715 -2.536 8.057 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.887 -4.076 7.052 1.00 0.00 H new ATOM 374 N LYS A 25 9.950 -4.242 0.971 1.00 0.00 N ATOM 375 CA LYS A 25 9.590 -5.104 -0.141 1.00 0.00 C ATOM 376 C LYS A 25 10.795 -5.964 -0.525 1.00 0.00 C ATOM 377 O LYS A 25 10.647 -6.980 -1.203 1.00 0.00 O ATOM 378 CB LYS A 25 9.031 -4.278 -1.301 1.00 0.00 C ATOM 379 CG LYS A 25 10.148 -3.522 -2.025 1.00 0.00 C ATOM 380 CD LYS A 25 9.797 -2.042 -2.182 1.00 0.00 C ATOM 381 CE LYS A 25 10.671 -1.383 -3.252 1.00 0.00 C ATOM 382 NZ LYS A 25 12.072 -1.840 -3.131 1.00 0.00 N ATOM 0 H LYS A 25 9.862 -3.243 0.783 1.00 0.00 H new ATOM 0 HA LYS A 25 8.790 -5.785 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.516 -4.933 -2.004 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.292 -3.570 -0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.079 -3.621 -1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.315 -3.966 -3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.746 -1.940 -2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.932 -1.529 -1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.288 -1.626 -4.243 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.626 -0.299 -3.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.622 -1.492 -3.942 1.00 0.00 H new ATOM 394 N ASN A 26 11.962 -5.528 -0.074 1.00 0.00 N ATOM 395 CA ASN A 26 13.191 -6.246 -0.361 1.00 0.00 C ATOM 396 C ASN A 26 13.274 -7.485 0.532 1.00 0.00 C ATOM 397 O ASN A 26 14.070 -8.388 0.275 1.00 0.00 O ATOM 398 CB ASN A 26 14.417 -5.375 -0.076 1.00 0.00 C ATOM 399 CG ASN A 26 15.159 -5.030 -1.369 1.00 0.00 C ATOM 400 OD1 ASN A 26 14.425 -4.353 -2.248 1.00 0.00 O flip ATOM 401 ND2 ASN A 26 16.319 -5.357 -1.556 1.00 0.00 N flip ATOM 0 H ASN A 26 12.082 -4.686 0.489 1.00 0.00 H new ATOM 0 HA ASN A 26 13.181 -6.522 -1.415 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.107 -4.458 0.425 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.089 -5.898 0.604 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.825 -5.876 -0.838 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.784 -5.111 -2.430 1.00 0.00 H new ATOM 407 N ARG A 27 12.442 -7.490 1.562 1.00 0.00 N ATOM 408 CA ARG A 27 12.411 -8.604 2.494 1.00 0.00 C ATOM 409 C ARG A 27 11.709 -9.807 1.861 1.00 0.00 C ATOM 410 O ARG A 27 12.029 -10.952 2.175 1.00 0.00 O ATOM 411 CB ARG A 27 11.684 -8.222 3.786 1.00 0.00 C ATOM 412 CG ARG A 27 12.292 -6.961 4.404 1.00 0.00 C ATOM 413 CD ARG A 27 12.468 -7.123 5.916 1.00 0.00 C ATOM 414 NE ARG A 27 12.032 -5.890 6.610 1.00 0.00 N ATOM 415 CZ ARG A 27 12.450 -5.528 7.830 1.00 0.00 C ATOM 416 NH1 ARG A 27 13.316 -6.302 8.499 1.00 0.00 N ATOM 417 NH2 ARG A 27 12.001 -4.393 8.382 1.00 0.00 N ATOM 0 H ARG A 27 11.784 -6.740 1.772 1.00 0.00 H new ATOM 0 HA ARG A 27 13.442 -8.864 2.733 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.627 -8.056 3.578 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.743 -9.045 4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.257 -6.754 3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.650 -6.105 4.198 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.886 -7.974 6.269 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.512 -7.332 6.149 1.00 0.00 H new ATOM 0 HE ARG A 27 11.372 -5.278 6.129 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.657 -7.167 8.079 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.634 -6.026 9.428 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.341 -3.805 7.873 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.319 -4.117 9.311 1.00 0.00 H new ATOM 428 N LYS A 28 10.769 -9.507 0.978 1.00 0.00 N ATOM 429 CA LYS A 28 10.020 -10.549 0.297 1.00 0.00 C ATOM 430 C LYS A 28 10.734 -10.914 -1.007 1.00 0.00 C ATOM 431 O LYS A 28 10.559 -12.014 -1.527 1.00 0.00 O ATOM 432 CB LYS A 28 8.564 -10.123 0.102 1.00 0.00 C ATOM 433 CG LYS A 28 8.424 -9.179 -1.094 1.00 0.00 C ATOM 434 CD LYS A 28 7.866 -7.822 -0.658 1.00 0.00 C ATOM 435 CE LYS A 28 6.345 -7.778 -0.815 1.00 0.00 C ATOM 436 NZ LYS A 28 5.687 -8.492 0.302 1.00 0.00 N ATOM 0 H LYS A 28 10.508 -8.556 0.718 1.00 0.00 H new ATOM 0 HA LYS A 28 9.984 -11.452 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.941 -11.004 -0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.202 -9.629 1.004 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.395 -9.041 -1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.765 -9.625 -1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.133 -7.632 0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.320 -7.030 -1.254 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.006 -6.742 -0.842 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.058 -8.232 -1.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.655 -8.395 0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.944 -9.499 0.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.999 -8.084 1.206 1.00 0.00 H new