USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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=-0.179) 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=-0.086) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -1.16 F(o=-8.9!,f=-1.2) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= -21.3! (180deg=-22.2!) USER MOD Single : A 26 ASN : amide:sc= -0.0431 X(o=-0.043,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 162:sc= -1.9 (180deg=-2.88!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.062 11.049 -6.300 1.00 0.00 N ATOM 2 CA ASP A 1 -14.759 11.592 -5.147 1.00 0.00 C ATOM 3 C ASP A 1 -14.256 10.898 -3.878 1.00 0.00 C ATOM 4 O ASP A 1 -15.049 10.515 -3.020 1.00 0.00 O ATOM 5 CB ASP A 1 -16.267 11.350 -5.251 1.00 0.00 C ATOM 6 CG ASP A 1 -17.134 12.329 -4.456 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.222 12.138 -3.224 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.690 13.246 -5.099 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.545 11.349 -7.171 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.082 11.398 -6.310 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.059 10.010 -6.246 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.567 12.664 -5.111 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.557 11.401 -6.301 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.482 10.337 -4.910 1.00 0.00 H new ATOM 12 N LEU A 2 -12.941 10.757 -3.803 1.00 0.00 N ATOM 13 CA LEU A 2 -12.322 10.117 -2.654 1.00 0.00 C ATOM 14 C LEU A 2 -10.835 9.898 -2.936 1.00 0.00 C ATOM 15 O LEU A 2 -10.010 9.960 -2.026 1.00 0.00 O ATOM 16 CB LEU A 2 -13.073 8.835 -2.286 1.00 0.00 C ATOM 17 CG LEU A 2 -13.489 7.942 -3.457 1.00 0.00 C ATOM 18 CD1 LEU A 2 -12.748 6.605 -3.416 1.00 0.00 C ATOM 19 CD2 LEU A 2 -15.007 7.755 -3.493 1.00 0.00 C ATOM 0 H LEU A 2 -12.287 11.075 -4.518 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.389 10.762 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.445 8.250 -1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.968 9.109 -1.728 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.205 8.440 -4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.062 5.989 -4.259 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.674 6.782 -3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.979 6.089 -2.484 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.275 7.116 -4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.338 7.290 -2.565 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.491 8.725 -3.605 1.00 0.00 H new ATOM 30 N THR A 3 -10.537 9.646 -4.203 1.00 0.00 N ATOM 31 CA THR A 3 -9.163 9.418 -4.618 1.00 0.00 C ATOM 32 C THR A 3 -8.344 10.702 -4.477 1.00 0.00 C ATOM 33 O THR A 3 -7.396 10.756 -3.693 1.00 0.00 O ATOM 34 CB THR A 3 -9.185 8.865 -6.043 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.975 7.683 -5.946 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.815 8.360 -6.497 1.00 0.00 C ATOM 0 H THR A 3 -11.224 9.595 -4.955 1.00 0.00 H new ATOM 0 HA THR A 3 -8.673 8.685 -3.978 1.00 0.00 H new ATOM 0 HB THR A 3 -9.531 9.640 -6.726 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.042 7.261 -6.828 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.887 7.978 -7.515 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.097 9.179 -6.467 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.483 7.562 -5.833 1.00 0.00 H new ATOM 64 N HIS A 5 -8.776 13.027 -2.921 1.00 0.00 N ATOM 65 CA HIS A 5 -8.736 13.417 -1.522 1.00 0.00 C ATOM 66 C HIS A 5 -7.576 12.704 -0.823 1.00 0.00 C ATOM 67 O HIS A 5 -6.932 13.274 0.056 1.00 0.00 O ATOM 68 CB HIS A 5 -10.084 13.157 -0.847 1.00 0.00 C ATOM 69 CG HIS A 5 -10.538 14.268 0.068 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.825 15.543 -0.386 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.751 14.283 1.416 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.192 16.284 0.650 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.145 15.501 1.766 1.00 0.00 N ATOM 0 HA HIS A 5 -8.557 14.489 -1.445 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.840 13.003 -1.617 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -10.019 12.232 -0.274 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.621 13.445 2.085 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.478 17.325 0.616 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.375 15.802 2.713 1.00 0.00 H new ATOM 81 N LEU A 6 -7.344 11.468 -1.243 1.00 0.00 N ATOM 82 CA LEU A 6 -6.274 10.673 -0.668 1.00 0.00 C ATOM 83 C LEU A 6 -4.929 11.337 -0.975 1.00 0.00 C ATOM 84 O LEU A 6 -4.584 12.354 -0.375 1.00 0.00 O ATOM 85 CB LEU A 6 -6.366 9.222 -1.149 1.00 0.00 C ATOM 86 CG LEU A 6 -7.672 8.492 -0.826 1.00 0.00 C ATOM 87 CD1 LEU A 6 -7.429 6.993 -0.641 1.00 0.00 C ATOM 88 CD2 LEU A 6 -8.363 9.115 0.389 1.00 0.00 C ATOM 0 H LEU A 6 -7.879 10.999 -1.974 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.371 10.633 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.222 9.208 -2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.541 8.661 -0.710 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.347 8.607 -1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.372 6.497 -0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.013 6.576 -1.558 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.729 6.836 0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.288 8.577 0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.704 9.051 1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.590 10.161 0.182 1.00 0.00 H new ATOM 99 N LEU A 7 -4.207 10.734 -1.910 1.00 0.00 N ATOM 100 CA LEU A 7 -2.910 11.255 -2.302 1.00 0.00 C ATOM 101 C LEU A 7 -2.327 12.085 -1.156 1.00 0.00 C ATOM 102 O LEU A 7 -2.305 11.635 -0.011 1.00 0.00 O ATOM 103 CB LEU A 7 -3.017 12.022 -3.622 1.00 0.00 C ATOM 104 CG LEU A 7 -3.609 11.247 -4.802 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.629 12.106 -6.068 1.00 0.00 C ATOM 106 CD2 LEU A 7 -2.869 9.926 -5.018 1.00 0.00 C ATOM 0 H LEU A 7 -4.496 9.891 -2.406 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.214 10.437 -2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.625 12.911 -3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.021 12.366 -3.902 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.644 11.001 -4.563 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.054 11.531 -6.891 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.235 12.995 -5.895 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.612 12.404 -6.321 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.310 9.396 -5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.818 10.127 -5.225 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.951 9.312 -4.121 1.00 0.00 H new ATOM 117 N ARG A 8 -1.873 13.279 -1.503 1.00 0.00 N ATOM 118 CA ARG A 8 -1.293 14.175 -0.516 1.00 0.00 C ATOM 119 C ARG A 8 -0.481 13.381 0.508 1.00 0.00 C ATOM 120 O ARG A 8 0.692 13.084 0.282 1.00 0.00 O ATOM 121 CB ARG A 8 -2.379 14.971 0.210 1.00 0.00 C ATOM 122 CG ARG A 8 -2.977 16.042 -0.704 1.00 0.00 C ATOM 123 CD ARG A 8 -1.937 17.108 -1.054 1.00 0.00 C ATOM 124 NE ARG A 8 -1.933 17.353 -2.512 1.00 0.00 N ATOM 125 CZ ARG A 8 -2.811 18.144 -3.144 1.00 0.00 C ATOM 126 NH1 ARG A 8 -3.768 18.773 -2.449 1.00 0.00 N ATOM 127 NH2 ARG A 8 -2.731 18.308 -4.472 1.00 0.00 N ATOM 0 H ARG A 8 -1.895 13.648 -2.454 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.639 14.871 -1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.165 14.296 0.548 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.958 15.440 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.350 15.579 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.830 16.509 -0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.160 18.033 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.948 16.784 -0.729 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.217 16.891 -3.072 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.829 18.650 -1.438 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.436 19.375 -2.931 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.002 17.831 -5.002 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.399 18.910 -4.953 1.00 0.00 H new ATOM 138 N GLU A 9 -1.135 13.060 1.615 1.00 0.00 N ATOM 139 CA GLU A 9 -0.488 12.307 2.675 1.00 0.00 C ATOM 140 C GLU A 9 0.246 11.096 2.095 1.00 0.00 C ATOM 141 O GLU A 9 1.243 10.642 2.655 1.00 0.00 O ATOM 142 CB GLU A 9 -1.500 11.876 3.738 1.00 0.00 C ATOM 143 CG GLU A 9 -2.481 10.845 3.177 1.00 0.00 C ATOM 144 CD GLU A 9 -3.928 11.307 3.360 1.00 0.00 C ATOM 145 OE1 GLU A 9 -4.241 12.406 2.855 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.688 10.550 4.001 1.00 0.00 O ATOM 0 H GLU A 9 -2.107 13.308 1.800 1.00 0.00 H new ATOM 0 HA GLU A 9 0.244 12.954 3.158 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.975 11.454 4.595 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.048 12.747 4.097 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.278 10.684 2.118 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.335 9.888 3.679 1.00 0.00 H new ATOM 151 N VAL A 10 -0.275 10.608 0.979 1.00 0.00 N ATOM 152 CA VAL A 10 0.318 9.458 0.317 1.00 0.00 C ATOM 153 C VAL A 10 1.486 9.925 -0.555 1.00 0.00 C ATOM 154 O VAL A 10 2.633 9.562 -0.305 1.00 0.00 O ATOM 155 CB VAL A 10 -0.752 8.701 -0.472 1.00 0.00 C ATOM 156 CG1 VAL A 10 -0.223 7.346 -0.951 1.00 0.00 C ATOM 157 CG2 VAL A 10 -2.026 8.528 0.356 1.00 0.00 C ATOM 0 H VAL A 10 -1.101 10.988 0.516 1.00 0.00 H new ATOM 0 HA VAL A 10 0.719 8.758 1.050 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.002 9.295 -1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.003 6.828 -1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.643 7.500 -1.595 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.068 6.744 -0.090 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.770 7.987 -0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.798 7.966 1.262 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.420 9.508 0.626 1.00 0.00 H new ATOM 167 N LEU A 11 1.152 10.720 -1.561 1.00 0.00 N ATOM 168 CA LEU A 11 2.158 11.239 -2.471 1.00 0.00 C ATOM 169 C LEU A 11 3.358 11.741 -1.664 1.00 0.00 C ATOM 170 O LEU A 11 4.491 11.710 -2.145 1.00 0.00 O ATOM 171 CB LEU A 11 1.552 12.297 -3.393 1.00 0.00 C ATOM 172 CG LEU A 11 1.152 13.617 -2.729 1.00 0.00 C ATOM 173 CD1 LEU A 11 2.380 14.365 -2.211 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.316 14.477 -3.679 1.00 0.00 C ATOM 0 H LEU A 11 0.198 11.017 -1.766 1.00 0.00 H new ATOM 0 HA LEU A 11 2.522 10.449 -3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.269 12.514 -4.185 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.669 11.871 -3.871 1.00 0.00 H new ATOM 0 HG LEU A 11 0.527 13.389 -1.866 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.067 15.299 -1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.899 13.748 -1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.051 14.582 -3.042 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.045 15.409 -3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.896 14.698 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.589 13.937 -3.957 1.00 0.00 H new ATOM 185 N GLU A 12 3.070 12.192 -0.452 1.00 0.00 N ATOM 186 CA GLU A 12 4.110 12.699 0.426 1.00 0.00 C ATOM 187 C GLU A 12 4.721 11.558 1.240 1.00 0.00 C ATOM 188 O GLU A 12 5.937 11.372 1.240 1.00 0.00 O ATOM 189 CB GLU A 12 3.568 13.797 1.342 1.00 0.00 C ATOM 190 CG GLU A 12 4.068 15.174 0.904 1.00 0.00 C ATOM 191 CD GLU A 12 3.439 16.282 1.751 1.00 0.00 C ATOM 192 OE1 GLU A 12 2.198 16.419 1.676 1.00 0.00 O ATOM 193 OE2 GLU A 12 4.211 16.967 2.455 1.00 0.00 O ATOM 0 H GLU A 12 2.130 12.217 -0.057 1.00 0.00 H new ATOM 0 HA GLU A 12 4.894 13.140 -0.190 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.478 13.781 1.329 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.877 13.604 2.369 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.154 15.216 0.993 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.828 15.334 -0.147 1.00 0.00 H new ATOM 217 N ALA A 14 4.999 8.532 0.750 1.00 0.00 N ATOM 218 CA ALA A 14 5.890 7.731 -0.074 1.00 0.00 C ATOM 219 C ALA A 14 7.308 8.297 0.017 1.00 0.00 C ATOM 220 O ALA A 14 8.284 7.555 -0.071 1.00 0.00 O ATOM 221 CB ALA A 14 5.365 7.695 -1.510 1.00 0.00 C ATOM 0 HA ALA A 14 5.923 6.702 0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.034 7.094 -2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.368 7.256 -1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.319 8.709 -1.906 1.00 0.00 H new ATOM 227 N ARG A 15 7.376 9.610 0.190 1.00 0.00 N ATOM 228 CA ARG A 15 8.659 10.284 0.291 1.00 0.00 C ATOM 229 C ARG A 15 9.331 9.948 1.624 1.00 0.00 C ATOM 230 O ARG A 15 10.551 9.809 1.690 1.00 0.00 O ATOM 231 CB ARG A 15 8.492 11.802 0.181 1.00 0.00 C ATOM 232 CG ARG A 15 7.676 12.176 -1.059 1.00 0.00 C ATOM 233 CD ARG A 15 8.453 11.866 -2.340 1.00 0.00 C ATOM 234 NE ARG A 15 9.467 12.916 -2.583 1.00 0.00 N ATOM 235 CZ ARG A 15 9.220 14.063 -3.229 1.00 0.00 C ATOM 236 NH1 ARG A 15 7.992 14.315 -3.701 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.202 14.959 -3.404 1.00 0.00 N ATOM 0 H ARG A 15 6.564 10.223 0.263 1.00 0.00 H new ATOM 0 HA ARG A 15 9.283 9.937 -0.532 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.997 12.183 1.075 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.472 12.277 0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.734 11.627 -1.058 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.426 13.237 -1.028 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.938 10.893 -2.255 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.768 11.808 -3.186 1.00 0.00 H new ATOM 0 HE ARG A 15 10.413 12.756 -2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.245 13.633 -3.568 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.804 15.189 -4.193 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.137 14.767 -3.045 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.014 15.832 -3.896 1.00 0.00 H new ATOM 248 N ALA A 16 8.506 9.827 2.653 1.00 0.00 N ATOM 249 CA ALA A 16 9.006 9.509 3.980 1.00 0.00 C ATOM 250 C ALA A 16 9.148 7.992 4.116 1.00 0.00 C ATOM 251 O ALA A 16 9.875 7.508 4.984 1.00 0.00 O ATOM 252 CB ALA A 16 8.070 10.103 5.034 1.00 0.00 C ATOM 0 H ALA A 16 7.494 9.943 2.595 1.00 0.00 H new ATOM 0 HA ALA A 16 9.992 9.948 4.134 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.445 9.865 6.029 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.026 11.185 4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.072 9.683 4.912 1.00 0.00 H new ATOM 258 N GLU A 17 8.443 7.283 3.247 1.00 0.00 N ATOM 259 CA GLU A 17 8.481 5.830 3.260 1.00 0.00 C ATOM 260 C GLU A 17 9.567 5.320 2.310 1.00 0.00 C ATOM 261 O GLU A 17 9.935 4.146 2.355 1.00 0.00 O ATOM 262 CB GLU A 17 7.116 5.242 2.898 1.00 0.00 C ATOM 263 CG GLU A 17 6.253 5.052 4.147 1.00 0.00 C ATOM 264 CD GLU A 17 5.226 3.936 3.938 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.478 3.091 3.052 1.00 0.00 O ATOM 266 OE2 GLU A 17 4.214 3.952 4.672 1.00 0.00 O ATOM 0 H GLU A 17 7.842 7.687 2.529 1.00 0.00 H new ATOM 0 HA GLU A 17 8.725 5.501 4.270 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.606 5.902 2.196 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.250 4.284 2.395 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.888 4.812 5.000 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.740 5.984 4.384 1.00 0.00 H new ATOM 271 N GLN A 18 10.051 6.226 1.474 1.00 0.00 N ATOM 272 CA GLN A 18 11.088 5.881 0.515 1.00 0.00 C ATOM 273 C GLN A 18 12.401 5.580 1.240 1.00 0.00 C ATOM 274 O GLN A 18 13.378 6.312 1.091 1.00 0.00 O ATOM 275 CB GLN A 18 11.273 6.997 -0.515 1.00 0.00 C ATOM 276 CG GLN A 18 11.138 6.456 -1.939 1.00 0.00 C ATOM 277 CD GLN A 18 11.689 7.454 -2.960 1.00 0.00 C ATOM 278 OE1 GLN A 18 11.497 8.728 -2.628 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 12.252 7.093 -3.980 1.00 0.00 N flip ATOM 0 H GLN A 18 9.745 7.198 1.440 1.00 0.00 H new ATOM 0 HA GLN A 18 10.778 4.984 -0.021 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.532 7.778 -0.347 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.254 7.455 -0.388 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.673 5.510 -2.025 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.090 6.250 -2.156 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.366 6.098 -4.175 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.608 7.786 -4.638 1.00 0.00 H new ATOM 308 N ALA A 20 12.082 2.599 3.939 1.00 0.00 N ATOM 309 CA ALA A 20 11.690 1.369 4.603 1.00 0.00 C ATOM 310 C ALA A 20 11.090 0.408 3.574 1.00 0.00 C ATOM 311 O ALA A 20 11.589 -0.702 3.392 1.00 0.00 O ATOM 312 CB ALA A 20 10.717 1.688 5.739 1.00 0.00 C ATOM 0 HA ALA A 20 12.557 0.879 5.046 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.423 0.764 6.237 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.201 2.349 6.458 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.832 2.179 5.333 1.00 0.00 H new ATOM 318 N GLN A 21 10.031 0.870 2.928 1.00 0.00 N ATOM 319 CA GLN A 21 9.358 0.066 1.921 1.00 0.00 C ATOM 320 C GLN A 21 10.381 -0.717 1.097 1.00 0.00 C ATOM 321 O GLN A 21 10.094 -1.815 0.624 1.00 0.00 O ATOM 322 CB GLN A 21 8.478 0.936 1.022 1.00 0.00 C ATOM 323 CG GLN A 21 8.979 0.913 -0.423 1.00 0.00 C ATOM 324 CD GLN A 21 10.076 1.959 -0.641 1.00 0.00 C ATOM 325 OE1 GLN A 21 10.665 2.365 0.480 1.00 0.00 O flip ATOM 326 NE2 GLN A 21 10.367 2.367 -1.753 1.00 0.00 N flip ATOM 0 H GLN A 21 9.621 1.791 3.082 1.00 0.00 H new ATOM 0 HA GLN A 21 8.708 -0.647 2.428 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.449 0.579 1.060 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.474 1.961 1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.364 -0.078 -0.662 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.149 1.105 -1.103 1.00 0.00 H new ATOM 0 HE21 GLN A 21 9.873 2.012 -2.572 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.104 3.063 -1.864 1.00 0.00 H new ATOM 333 N GLU A 22 11.555 -0.121 0.949 1.00 0.00 N ATOM 334 CA GLU A 22 12.623 -0.749 0.190 1.00 0.00 C ATOM 335 C GLU A 22 13.084 -2.033 0.884 1.00 0.00 C ATOM 336 O GLU A 22 12.811 -3.133 0.405 1.00 0.00 O ATOM 337 CB GLU A 22 13.794 0.217 -0.012 1.00 0.00 C ATOM 338 CG GLU A 22 14.270 0.205 -1.465 1.00 0.00 C ATOM 339 CD GLU A 22 13.124 -0.148 -2.416 1.00 0.00 C ATOM 340 OE1 GLU A 22 13.297 -0.096 -3.643 1.00 0.00 O ATOM 0 H GLU A 22 11.790 0.790 1.342 1.00 0.00 H new ATOM 0 HA GLU A 22 12.237 -1.011 -0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.490 1.226 0.266 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.617 -0.061 0.646 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.676 1.182 -1.726 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.078 -0.517 -1.580 1.00 0.00 H new ATOM 347 N ALA A 23 13.774 -1.849 1.999 1.00 0.00 N ATOM 348 CA ALA A 23 14.275 -2.979 2.762 1.00 0.00 C ATOM 349 C ALA A 23 13.133 -3.965 3.018 1.00 0.00 C ATOM 350 O ALA A 23 13.371 -5.146 3.263 1.00 0.00 O ATOM 351 CB ALA A 23 14.911 -2.476 4.061 1.00 0.00 C ATOM 0 H ALA A 23 13.998 -0.935 2.392 1.00 0.00 H new ATOM 0 HA ALA A 23 15.047 -3.507 2.202 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.287 -3.324 4.634 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.735 -1.803 3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.164 -1.943 4.649 1.00 0.00 H new ATOM 357 N HIS A 24 11.917 -3.442 2.949 1.00 0.00 N ATOM 358 CA HIS A 24 10.738 -4.260 3.169 1.00 0.00 C ATOM 359 C HIS A 24 10.614 -5.294 2.046 1.00 0.00 C ATOM 360 O HIS A 24 10.804 -6.488 2.274 1.00 0.00 O ATOM 361 CB HIS A 24 9.489 -3.388 3.311 1.00 0.00 C ATOM 362 CG HIS A 24 8.659 -3.698 4.534 1.00 0.00 C ATOM 363 ND1 HIS A 24 8.910 -3.135 5.773 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.581 -4.518 4.694 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.017 -3.601 6.633 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.194 -4.457 5.963 1.00 0.00 N ATOM 0 H HIS A 24 11.724 -2.462 2.744 1.00 0.00 H new ATOM 0 HA HIS A 24 10.839 -4.804 4.108 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.791 -2.341 3.345 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.869 -3.512 2.423 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.121 -5.115 3.921 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.952 -3.347 7.681 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.410 -4.967 6.370 1.00 0.00 H new ATOM 374 N LYS A 25 10.295 -4.798 0.861 1.00 0.00 N ATOM 375 CA LYS A 25 10.144 -5.663 -0.297 1.00 0.00 C ATOM 376 C LYS A 25 11.398 -6.526 -0.449 1.00 0.00 C ATOM 377 O LYS A 25 11.319 -7.665 -0.909 1.00 0.00 O ATOM 378 CB LYS A 25 9.811 -4.838 -1.542 1.00 0.00 C ATOM 379 CG LYS A 25 11.047 -4.098 -2.057 1.00 0.00 C ATOM 380 CD LYS A 25 10.709 -2.649 -2.414 1.00 0.00 C ATOM 381 CE LYS A 25 11.810 -2.027 -3.276 1.00 0.00 C ATOM 382 NZ LYS A 25 13.052 -1.858 -2.486 1.00 0.00 N ATOM 0 H LYS A 25 10.137 -3.807 0.677 1.00 0.00 H new ATOM 0 HA LYS A 25 9.303 -6.342 -0.159 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.423 -5.492 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.025 -4.120 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.829 -4.116 -1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.442 -4.610 -2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.760 -2.614 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.583 -2.066 -1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.005 -2.661 -4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.480 -1.061 -3.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.762 -1.358 -3.058 1.00 0.00 H new ATOM 394 N ASN A 26 12.525 -5.954 -0.055 1.00 0.00 N ATOM 395 CA ASN A 26 13.793 -6.658 -0.142 1.00 0.00 C ATOM 396 C ASN A 26 13.722 -7.932 0.702 1.00 0.00 C ATOM 397 O ASN A 26 14.360 -8.932 0.375 1.00 0.00 O ATOM 398 CB ASN A 26 14.939 -5.798 0.397 1.00 0.00 C ATOM 399 CG ASN A 26 15.881 -5.371 -0.731 1.00 0.00 C ATOM 400 OD1 ASN A 26 17.074 -5.622 -0.705 1.00 0.00 O ATOM 401 ND2 ASN A 26 15.279 -4.714 -1.719 1.00 0.00 N ATOM 0 H ASN A 26 12.587 -5.010 0.326 1.00 0.00 H new ATOM 0 HA ASN A 26 13.979 -6.890 -1.191 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.534 -4.915 0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.496 -6.357 1.149 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.821 -4.387 -2.519 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.275 -4.538 -1.677 1.00 0.00 H new ATOM 407 N ARG A 27 12.942 -7.854 1.771 1.00 0.00 N ATOM 408 CA ARG A 27 12.781 -8.989 2.663 1.00 0.00 C ATOM 409 C ARG A 27 12.071 -10.136 1.940 1.00 0.00 C ATOM 410 O ARG A 27 12.251 -11.302 2.291 1.00 0.00 O ATOM 411 CB ARG A 27 11.976 -8.603 3.905 1.00 0.00 C ATOM 412 CG ARG A 27 12.579 -7.375 4.590 1.00 0.00 C ATOM 413 CD ARG A 27 12.739 -7.607 6.093 1.00 0.00 C ATOM 414 NE ARG A 27 12.102 -6.505 6.847 1.00 0.00 N ATOM 415 CZ ARG A 27 12.424 -6.171 8.105 1.00 0.00 C ATOM 416 NH1 ARG A 27 13.374 -6.856 8.758 1.00 0.00 N ATOM 417 NH2 ARG A 27 11.793 -5.156 8.710 1.00 0.00 N ATOM 0 H ARG A 27 12.415 -7.023 2.039 1.00 0.00 H new ATOM 0 HA ARG A 27 13.775 -9.310 2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.943 -8.396 3.624 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.955 -9.440 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.549 -7.148 4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.940 -6.509 4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.287 -8.559 6.372 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.797 -7.670 6.349 1.00 0.00 H new ATOM 0 HE ARG A 27 11.372 -5.966 6.381 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.852 -7.631 8.298 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.619 -6.602 9.715 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.068 -4.638 8.214 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.037 -4.901 9.667 1.00 0.00 H new ATOM 428 N LYS A 28 11.279 -9.766 0.944 1.00 0.00 N ATOM 429 CA LYS A 28 10.541 -10.749 0.170 1.00 0.00 C ATOM 430 C LYS A 28 11.355 -11.131 -1.067 1.00 0.00 C ATOM 431 O LYS A 28 11.219 -12.238 -1.587 1.00 0.00 O ATOM 432 CB LYS A 28 9.138 -10.232 -0.153 1.00 0.00 C ATOM 433 CG LYS A 28 8.619 -10.834 -1.461 1.00 0.00 C ATOM 434 CD LYS A 28 8.994 -9.956 -2.656 1.00 0.00 C ATOM 435 CE LYS A 28 7.948 -8.863 -2.882 1.00 0.00 C ATOM 436 NZ LYS A 28 7.985 -7.873 -1.781 1.00 0.00 N ATOM 0 H LYS A 28 11.133 -8.799 0.655 1.00 0.00 H new ATOM 0 HA LYS A 28 10.394 -11.660 0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.458 -10.482 0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.156 -9.145 -0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.033 -11.833 -1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.536 -10.942 -1.411 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.970 -9.501 -2.486 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.081 -10.572 -3.551 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.134 -8.365 -3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.955 -9.309 -2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.508 -7.000 -2.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.499 -8.262 -0.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.974 -7.661 -1.538 1.00 0.00 H new