USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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 Set 1.1: A 25 LYS NZ :NH3+ 171:sc= -21.6! (180deg=-22.6!) USER MOD Set 1.2: A 26 ASN : amide:sc= -0.568 K(o=-22,f=-23) USER MOD Single : A 1 ASP N :NH3+ -175:sc= -1.09 (180deg=-1.25) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.01 X(o=-1,f=-1.4) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 134:sc= -4.12! (180deg=-7.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.489 8.736 -6.386 1.00 0.00 N ATOM 2 CA ASP A 1 -14.054 9.467 -5.264 1.00 0.00 C ATOM 3 C ASP A 1 -13.507 8.888 -3.957 1.00 0.00 C ATOM 4 O ASP A 1 -14.259 8.662 -3.010 1.00 0.00 O ATOM 5 CB ASP A 1 -15.578 9.340 -5.235 1.00 0.00 C ATOM 6 CG ASP A 1 -16.309 10.474 -4.516 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.530 11.515 -5.172 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.630 10.276 -3.323 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.791 9.180 -7.277 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.451 8.754 -6.325 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.820 7.750 -6.360 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.782 10.517 -5.374 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.942 9.286 -6.261 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.840 8.397 -4.754 1.00 0.00 H new ATOM 12 N LEU A 2 -12.202 8.664 -3.947 1.00 0.00 N ATOM 13 CA LEU A 2 -11.546 8.117 -2.772 1.00 0.00 C ATOM 14 C LEU A 2 -10.036 8.051 -3.021 1.00 0.00 C ATOM 15 O LEU A 2 -9.243 8.287 -2.110 1.00 0.00 O ATOM 16 CB LEU A 2 -12.164 6.771 -2.391 1.00 0.00 C ATOM 17 CG LEU A 2 -12.081 5.669 -3.450 1.00 0.00 C ATOM 18 CD1 LEU A 2 -12.755 6.108 -4.752 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.630 5.234 -3.675 1.00 0.00 C ATOM 0 H LEU A 2 -11.581 8.851 -4.734 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.701 8.768 -1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.676 6.413 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.214 6.932 -2.145 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.626 4.800 -3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.682 5.307 -5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.805 6.331 -4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.259 6.999 -5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.598 4.450 -4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.042 6.088 -4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.215 4.854 -2.741 1.00 0.00 H new ATOM 30 N THR A 3 -9.686 7.731 -4.257 1.00 0.00 N ATOM 31 CA THR A 3 -8.287 7.631 -4.636 1.00 0.00 C ATOM 32 C THR A 3 -7.619 9.007 -4.579 1.00 0.00 C ATOM 33 O THR A 3 -6.712 9.228 -3.779 1.00 0.00 O ATOM 34 CB THR A 3 -8.215 6.979 -6.018 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.409 5.591 -5.757 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.814 7.051 -6.629 1.00 0.00 C ATOM 0 H THR A 3 -10.347 7.537 -5.010 1.00 0.00 H new ATOM 0 HA THR A 3 -7.733 7.005 -3.936 1.00 0.00 H new ATOM 0 HB THR A 3 -8.927 7.465 -6.686 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.379 5.092 -6.600 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.819 6.574 -7.609 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.516 8.094 -6.735 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.107 6.536 -5.979 1.00 0.00 H new ATOM 64 N HIS A 5 -8.338 11.361 -3.219 1.00 0.00 N ATOM 65 CA HIS A 5 -8.385 11.856 -1.854 1.00 0.00 C ATOM 66 C HIS A 5 -7.174 11.334 -1.077 1.00 0.00 C ATOM 67 O HIS A 5 -6.624 12.038 -0.232 1.00 0.00 O ATOM 68 CB HIS A 5 -9.716 11.496 -1.191 1.00 0.00 C ATOM 69 CG HIS A 5 -10.330 12.623 -0.395 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.751 13.807 -0.975 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.589 12.734 0.939 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.240 14.588 -0.023 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.138 13.922 1.163 1.00 0.00 N ATOM 0 HA HIS A 5 -8.330 12.945 -1.856 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.421 11.183 -1.961 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.563 10.641 -0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.383 11.983 1.687 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.648 15.578 -0.162 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.434 14.278 2.072 1.00 0.00 H new ATOM 81 N LEU A 6 -6.795 10.104 -1.391 1.00 0.00 N ATOM 82 CA LEU A 6 -5.660 9.481 -0.733 1.00 0.00 C ATOM 83 C LEU A 6 -4.390 10.266 -1.063 1.00 0.00 C ATOM 84 O LEU A 6 -4.173 11.354 -0.534 1.00 0.00 O ATOM 85 CB LEU A 6 -5.578 7.997 -1.099 1.00 0.00 C ATOM 86 CG LEU A 6 -6.800 7.150 -0.740 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.399 5.700 -0.453 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.576 7.770 0.424 1.00 0.00 C ATOM 0 H LEU A 6 -7.254 9.522 -2.092 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.782 9.513 0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.408 7.917 -2.173 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.706 7.569 -0.605 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.468 7.135 -1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.287 5.120 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.925 5.272 -1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.699 5.675 0.382 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.440 7.147 0.658 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.929 7.836 1.298 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.913 8.768 0.146 1.00 0.00 H new ATOM 99 N LEU A 7 -3.582 9.684 -1.936 1.00 0.00 N ATOM 100 CA LEU A 7 -2.338 10.315 -2.343 1.00 0.00 C ATOM 101 C LEU A 7 -1.882 11.285 -1.252 1.00 0.00 C ATOM 102 O LEU A 7 -1.838 10.925 -0.076 1.00 0.00 O ATOM 103 CB LEU A 7 -2.493 10.967 -3.719 1.00 0.00 C ATOM 104 CG LEU A 7 -2.959 10.046 -4.849 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.031 10.801 -6.178 1.00 0.00 C ATOM 106 CD2 LEU A 7 -2.072 8.802 -4.944 1.00 0.00 C ATOM 0 H LEU A 7 -3.765 8.781 -2.374 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.552 9.568 -2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.203 11.790 -3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.535 11.402 -4.003 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.968 9.705 -4.617 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.365 10.123 -6.964 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.735 11.628 -6.089 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.044 11.190 -6.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.425 8.165 -5.755 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.043 9.103 -5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.116 8.251 -4.004 1.00 0.00 H new ATOM 117 N ARG A 8 -1.557 12.496 -1.678 1.00 0.00 N ATOM 118 CA ARG A 8 -1.106 13.521 -0.752 1.00 0.00 C ATOM 119 C ARG A 8 -0.239 12.901 0.345 1.00 0.00 C ATOM 120 O ARG A 8 0.964 12.719 0.163 1.00 0.00 O ATOM 121 CB ARG A 8 -2.294 14.241 -0.108 1.00 0.00 C ATOM 122 CG ARG A 8 -2.981 15.170 -1.111 1.00 0.00 C ATOM 123 CD ARG A 8 -2.051 16.314 -1.525 1.00 0.00 C ATOM 124 NE ARG A 8 -1.876 16.316 -2.995 1.00 0.00 N ATOM 125 CZ ARG A 8 -1.380 17.348 -3.690 1.00 0.00 C ATOM 126 NH1 ARG A 8 -1.005 18.467 -3.054 1.00 0.00 N ATOM 127 NH2 ARG A 8 -1.257 17.261 -5.022 1.00 0.00 N ATOM 0 H ARG A 8 -1.597 12.791 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.519 14.245 -1.318 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.010 13.508 0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.952 14.817 0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.280 14.602 -1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.891 15.577 -0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.466 17.268 -1.198 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.084 16.203 -1.035 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.150 15.480 -3.511 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.097 18.533 -2.040 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.627 19.253 -3.584 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.541 16.409 -5.506 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.879 18.047 -5.552 1.00 0.00 H new ATOM 138 N GLU A 9 -0.884 12.591 1.462 1.00 0.00 N ATOM 139 CA GLU A 9 -0.186 11.994 2.588 1.00 0.00 C ATOM 140 C GLU A 9 0.695 10.838 2.113 1.00 0.00 C ATOM 141 O GLU A 9 1.722 10.544 2.726 1.00 0.00 O ATOM 142 CB GLU A 9 -1.173 11.529 3.659 1.00 0.00 C ATOM 143 CG GLU A 9 -2.022 10.359 3.151 1.00 0.00 C ATOM 144 CD GLU A 9 -3.504 10.585 3.456 1.00 0.00 C ATOM 145 OE1 GLU A 9 -3.840 10.595 4.660 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.266 10.743 2.479 1.00 0.00 O ATOM 0 H GLU A 9 -1.882 12.742 1.610 1.00 0.00 H new ATOM 0 HA GLU A 9 0.456 12.752 3.037 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.629 11.227 4.554 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.822 12.357 3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.882 10.243 2.076 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.688 9.433 3.618 1.00 0.00 H new ATOM 151 N VAL A 10 0.265 10.214 1.028 1.00 0.00 N ATOM 152 CA VAL A 10 1.002 9.096 0.464 1.00 0.00 C ATOM 153 C VAL A 10 2.140 9.629 -0.409 1.00 0.00 C ATOM 154 O VAL A 10 3.313 9.406 -0.112 1.00 0.00 O ATOM 155 CB VAL A 10 0.051 8.169 -0.295 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.751 6.866 -0.686 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.212 7.890 0.525 1.00 0.00 C ATOM 0 H VAL A 10 -0.586 10.461 0.523 1.00 0.00 H new ATOM 0 HA VAL A 10 1.452 8.498 1.257 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.250 8.675 -1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.053 6.225 -1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.605 7.089 -1.325 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.095 6.354 0.213 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.872 7.229 -0.037 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.937 7.414 1.466 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.728 8.828 0.730 1.00 0.00 H new ATOM 167 N LEU A 11 1.753 10.324 -1.468 1.00 0.00 N ATOM 168 CA LEU A 11 2.725 10.890 -2.388 1.00 0.00 C ATOM 169 C LEU A 11 3.827 11.592 -1.589 1.00 0.00 C ATOM 170 O LEU A 11 4.972 11.663 -2.033 1.00 0.00 O ATOM 171 CB LEU A 11 2.034 11.797 -3.408 1.00 0.00 C ATOM 172 CG LEU A 11 1.464 13.108 -2.863 1.00 0.00 C ATOM 173 CD1 LEU A 11 2.581 14.031 -2.374 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.569 13.789 -3.901 1.00 0.00 C ATOM 0 H LEU A 11 0.779 10.508 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 11 3.203 10.102 -2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.749 12.035 -4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.223 11.236 -3.872 1.00 0.00 H new ATOM 0 HG LEU A 11 0.839 12.877 -2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.148 14.955 -1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.140 13.537 -1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.252 14.260 -3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.176 14.719 -3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.151 14.006 -4.797 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.259 13.128 -4.158 1.00 0.00 H new ATOM 185 N GLU A 12 3.441 12.093 -0.424 1.00 0.00 N ATOM 186 CA GLU A 12 4.381 12.786 0.440 1.00 0.00 C ATOM 187 C GLU A 12 5.107 11.787 1.343 1.00 0.00 C ATOM 188 O GLU A 12 6.337 11.744 1.362 1.00 0.00 O ATOM 189 CB GLU A 12 3.675 13.861 1.269 1.00 0.00 C ATOM 190 CG GLU A 12 4.029 15.262 0.767 1.00 0.00 C ATOM 191 CD GLU A 12 3.249 16.333 1.532 1.00 0.00 C ATOM 192 OE1 GLU A 12 2.018 16.396 1.324 1.00 0.00 O ATOM 193 OE2 GLU A 12 3.902 17.062 2.310 1.00 0.00 O ATOM 0 H GLU A 12 2.490 12.033 -0.059 1.00 0.00 H new ATOM 0 HA GLU A 12 5.120 13.285 -0.187 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.596 13.714 1.218 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.961 13.763 2.316 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.099 15.434 0.883 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.808 15.337 -0.298 1.00 0.00 H new ATOM 217 N ALA A 14 5.774 8.804 1.093 1.00 0.00 N ATOM 218 CA ALA A 14 6.779 8.067 0.347 1.00 0.00 C ATOM 219 C ALA A 14 8.116 8.804 0.437 1.00 0.00 C ATOM 220 O ALA A 14 9.174 8.177 0.454 1.00 0.00 O ATOM 221 CB ALA A 14 6.311 7.883 -1.098 1.00 0.00 C ATOM 0 HA ALA A 14 6.920 7.073 0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.066 7.330 -1.657 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.373 7.329 -1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.161 8.859 -1.559 1.00 0.00 H new ATOM 227 N ARG A 15 8.027 10.125 0.492 1.00 0.00 N ATOM 228 CA ARG A 15 9.216 10.953 0.580 1.00 0.00 C ATOM 229 C ARG A 15 9.926 10.723 1.916 1.00 0.00 C ATOM 230 O ARG A 15 11.153 10.697 1.975 1.00 0.00 O ATOM 231 CB ARG A 15 8.866 12.436 0.446 1.00 0.00 C ATOM 232 CG ARG A 15 8.066 12.696 -0.833 1.00 0.00 C ATOM 233 CD ARG A 15 8.939 12.501 -2.075 1.00 0.00 C ATOM 234 NE ARG A 15 9.827 13.672 -2.259 1.00 0.00 N ATOM 235 CZ ARG A 15 9.471 14.788 -2.910 1.00 0.00 C ATOM 236 NH1 ARG A 15 8.246 14.891 -3.444 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.342 15.800 -3.030 1.00 0.00 N ATOM 0 H ARG A 15 7.148 10.642 0.477 1.00 0.00 H new ATOM 0 HA ARG A 15 9.877 10.672 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.288 12.757 1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.780 13.030 0.435 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.211 12.021 -0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.670 13.711 -0.818 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.536 11.595 -1.972 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.310 12.370 -2.955 1.00 0.00 H new ATOM 0 HE ARG A 15 10.767 13.626 -1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.584 14.120 -3.355 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.975 15.741 -3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.275 15.720 -2.626 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.072 16.650 -3.525 1.00 0.00 H new ATOM 248 N ALA A 16 9.120 10.562 2.957 1.00 0.00 N ATOM 249 CA ALA A 16 9.656 10.335 4.287 1.00 0.00 C ATOM 250 C ALA A 16 9.853 8.834 4.505 1.00 0.00 C ATOM 251 O ALA A 16 10.523 8.422 5.450 1.00 0.00 O ATOM 252 CB ALA A 16 8.721 10.958 5.327 1.00 0.00 C ATOM 0 H ALA A 16 8.102 10.584 2.905 1.00 0.00 H new ATOM 0 HA ALA A 16 10.630 10.813 4.395 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.123 10.788 6.326 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.639 12.030 5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.735 10.500 5.250 1.00 0.00 H new ATOM 258 N GLU A 17 9.254 8.057 3.614 1.00 0.00 N ATOM 259 CA GLU A 17 9.354 6.609 3.697 1.00 0.00 C ATOM 260 C GLU A 17 10.338 6.085 2.649 1.00 0.00 C ATOM 261 O GLU A 17 10.587 4.882 2.574 1.00 0.00 O ATOM 262 CB GLU A 17 7.981 5.955 3.536 1.00 0.00 C ATOM 263 CG GLU A 17 7.176 6.042 4.835 1.00 0.00 C ATOM 264 CD GLU A 17 6.010 5.052 4.825 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.529 4.753 3.711 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.626 4.617 5.932 1.00 0.00 O ATOM 0 H GLU A 17 8.698 8.402 2.832 1.00 0.00 H new ATOM 0 HA GLU A 17 9.731 6.346 4.685 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.433 6.445 2.731 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.103 4.911 3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.827 5.835 5.685 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.796 7.055 4.964 1.00 0.00 H new ATOM 271 N GLN A 18 10.871 7.012 1.868 1.00 0.00 N ATOM 272 CA GLN A 18 11.821 6.658 0.827 1.00 0.00 C ATOM 273 C GLN A 18 13.135 6.181 1.448 1.00 0.00 C ATOM 274 O GLN A 18 14.174 6.814 1.271 1.00 0.00 O ATOM 275 CB GLN A 18 12.059 7.836 -0.121 1.00 0.00 C ATOM 276 CG GLN A 18 11.792 7.431 -1.573 1.00 0.00 C ATOM 277 CD GLN A 18 11.658 8.665 -2.470 1.00 0.00 C ATOM 278 OE1 GLN A 18 12.443 9.679 -2.113 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 10.895 8.694 -3.421 1.00 0.00 N flip ATOM 0 H GLN A 18 10.663 8.008 1.935 1.00 0.00 H new ATOM 0 HA GLN A 18 11.401 5.841 0.241 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.409 8.667 0.154 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.086 8.187 -0.020 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.605 6.801 -1.934 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.880 6.837 -1.627 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.321 7.880 -3.639 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.831 9.532 -3.998 1.00 0.00 H new ATOM 308 N ALA A 20 12.691 3.240 4.193 1.00 0.00 N ATOM 309 CA ALA A 20 12.197 2.071 4.900 1.00 0.00 C ATOM 310 C ALA A 20 11.516 1.128 3.907 1.00 0.00 C ATOM 311 O ALA A 20 11.851 -0.053 3.836 1.00 0.00 O ATOM 312 CB ALA A 20 11.258 2.513 6.024 1.00 0.00 C ATOM 0 HA ALA A 20 13.021 1.525 5.360 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.887 1.636 6.554 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.799 3.155 6.719 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.418 3.063 5.601 1.00 0.00 H new ATOM 318 N GLN A 21 10.572 1.685 3.163 1.00 0.00 N ATOM 319 CA GLN A 21 9.842 0.911 2.175 1.00 0.00 C ATOM 320 C GLN A 21 10.781 -0.067 1.466 1.00 0.00 C ATOM 321 O GLN A 21 10.527 -1.270 1.441 1.00 0.00 O ATOM 322 CB GLN A 21 9.140 1.825 1.169 1.00 0.00 C ATOM 323 CG GLN A 21 7.692 1.383 0.942 1.00 0.00 C ATOM 324 CD GLN A 21 6.782 1.893 2.061 1.00 0.00 C ATOM 325 OE1 GLN A 21 6.075 1.143 2.713 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.839 3.209 2.246 1.00 0.00 N ATOM 0 H GLN A 21 10.296 2.665 3.225 1.00 0.00 H new ATOM 0 HA GLN A 21 9.073 0.336 2.690 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.157 2.853 1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.680 1.812 0.222 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.339 1.759 -0.018 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.643 0.295 0.896 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.453 3.780 1.665 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.269 3.648 2.969 1.00 0.00 H new ATOM 333 N GLU A 22 11.847 0.486 0.907 1.00 0.00 N ATOM 334 CA GLU A 22 12.824 -0.321 0.199 1.00 0.00 C ATOM 335 C GLU A 22 13.210 -1.543 1.037 1.00 0.00 C ATOM 336 O GLU A 22 12.842 -2.668 0.704 1.00 0.00 O ATOM 337 CB GLU A 22 14.061 0.505 -0.163 1.00 0.00 C ATOM 338 CG GLU A 22 14.433 0.318 -1.635 1.00 0.00 C ATOM 339 CD GLU A 22 13.855 -0.987 -2.185 1.00 0.00 C ATOM 340 OE1 GLU A 22 14.539 -1.702 -2.934 1.00 0.00 O ATOM 0 H GLU A 22 12.055 1.484 0.930 1.00 0.00 H new ATOM 0 HA GLU A 22 12.373 -0.667 -0.731 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.870 1.559 0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.899 0.208 0.468 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.059 1.160 -2.218 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.518 0.313 -1.742 1.00 0.00 H new ATOM 347 N ALA A 23 13.947 -1.279 2.106 1.00 0.00 N ATOM 348 CA ALA A 23 14.386 -2.344 2.992 1.00 0.00 C ATOM 349 C ALA A 23 13.198 -3.251 3.321 1.00 0.00 C ATOM 350 O ALA A 23 13.374 -4.440 3.580 1.00 0.00 O ATOM 351 CB ALA A 23 15.018 -1.736 4.245 1.00 0.00 C ATOM 0 H ALA A 23 14.251 -0.344 2.378 1.00 0.00 H new ATOM 0 HA ALA A 23 15.145 -2.958 2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.348 -2.534 4.910 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.874 -1.124 3.960 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.283 -1.116 4.759 1.00 0.00 H new ATOM 357 N HIS A 24 12.014 -2.654 3.298 1.00 0.00 N ATOM 358 CA HIS A 24 10.800 -3.394 3.590 1.00 0.00 C ATOM 359 C HIS A 24 10.572 -4.456 2.512 1.00 0.00 C ATOM 360 O HIS A 24 10.757 -5.646 2.759 1.00 0.00 O ATOM 361 CB HIS A 24 9.610 -2.444 3.745 1.00 0.00 C ATOM 362 CG HIS A 24 8.785 -2.689 4.987 1.00 0.00 C ATOM 363 ND1 HIS A 24 9.111 -2.156 6.221 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.646 -3.416 5.171 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.204 -2.550 7.102 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.297 -3.332 6.449 1.00 0.00 N ATOM 0 H HIS A 24 11.871 -1.667 3.082 1.00 0.00 H new ATOM 0 HA HIS A 24 10.907 -3.911 4.543 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.977 -1.418 3.762 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.967 -2.538 2.870 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.118 -3.967 4.407 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.186 -2.297 8.152 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.484 -3.779 6.873 1.00 0.00 H new ATOM 374 N LYS A 25 10.176 -3.985 1.338 1.00 0.00 N ATOM 375 CA LYS A 25 9.923 -4.879 0.221 1.00 0.00 C ATOM 376 C LYS A 25 11.144 -5.773 0.002 1.00 0.00 C ATOM 377 O LYS A 25 11.009 -6.926 -0.407 1.00 0.00 O ATOM 378 CB LYS A 25 9.512 -4.084 -1.019 1.00 0.00 C ATOM 379 CG LYS A 25 10.699 -3.305 -1.590 1.00 0.00 C ATOM 380 CD LYS A 25 10.350 -1.825 -1.767 1.00 0.00 C ATOM 381 CE LYS A 25 11.262 -1.167 -2.804 1.00 0.00 C ATOM 382 NZ LYS A 25 12.561 -1.874 -2.875 1.00 0.00 N ATOM 0 H LYS A 25 10.024 -2.997 1.137 1.00 0.00 H new ATOM 0 HA LYS A 25 9.082 -5.537 0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.120 -4.762 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.709 -3.393 -0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.557 -3.403 -0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.990 -3.731 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.310 -1.728 -2.078 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.447 -1.308 -0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.780 -1.180 -3.782 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.424 -0.121 -2.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.108 -1.515 -3.683 1.00 0.00 H new ATOM 394 N ASN A 26 12.310 -5.209 0.283 1.00 0.00 N ATOM 395 CA ASN A 26 13.555 -5.941 0.122 1.00 0.00 C ATOM 396 C ASN A 26 13.497 -7.226 0.951 1.00 0.00 C ATOM 397 O ASN A 26 14.091 -8.237 0.578 1.00 0.00 O ATOM 398 CB ASN A 26 14.745 -5.115 0.612 1.00 0.00 C ATOM 399 CG ASN A 26 15.603 -4.639 -0.563 1.00 0.00 C ATOM 400 OD1 ASN A 26 16.765 -4.983 -0.698 1.00 0.00 O ATOM 401 ND2 ASN A 26 14.965 -3.830 -1.404 1.00 0.00 N ATOM 0 H ASN A 26 12.419 -4.253 0.621 1.00 0.00 H new ATOM 0 HA ASN A 26 13.682 -6.163 -0.938 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.387 -4.255 1.178 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.352 -5.713 1.292 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.450 -3.458 -2.221 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.991 -3.581 -1.232 1.00 0.00 H new ATOM 407 N ARG A 27 12.776 -7.145 2.059 1.00 0.00 N ATOM 408 CA ARG A 27 12.634 -8.289 2.945 1.00 0.00 C ATOM 409 C ARG A 27 11.764 -9.362 2.287 1.00 0.00 C ATOM 410 O ARG A 27 11.807 -10.527 2.681 1.00 0.00 O ATOM 411 CB ARG A 27 12.005 -7.878 4.278 1.00 0.00 C ATOM 412 CG ARG A 27 12.736 -6.677 4.882 1.00 0.00 C ATOM 413 CD ARG A 27 13.064 -6.921 6.357 1.00 0.00 C ATOM 414 NE ARG A 27 12.569 -5.794 7.178 1.00 0.00 N ATOM 415 CZ ARG A 27 12.606 -5.768 8.517 1.00 0.00 C ATOM 416 NH1 ARG A 27 13.114 -6.805 9.194 1.00 0.00 N ATOM 417 NH2 ARG A 27 12.133 -4.702 9.179 1.00 0.00 N ATOM 0 H ARG A 27 12.284 -6.305 2.364 1.00 0.00 H new ATOM 0 HA ARG A 27 13.630 -8.689 3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.954 -7.631 4.127 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.039 -8.716 4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.655 -6.489 4.327 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.118 -5.784 4.786 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.607 -7.853 6.690 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.141 -7.030 6.486 1.00 0.00 H new ATOM 0 HE ARG A 27 12.175 -4.987 6.695 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.473 -7.616 8.690 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.142 -6.784 10.213 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.746 -3.912 8.663 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.161 -4.681 10.198 1.00 0.00 H new ATOM 428 N LYS A 28 10.995 -8.933 1.297 1.00 0.00 N ATOM 429 CA LYS A 28 10.117 -9.843 0.583 1.00 0.00 C ATOM 430 C LYS A 28 10.766 -10.234 -0.746 1.00 0.00 C ATOM 431 O LYS A 28 10.752 -11.402 -1.129 1.00 0.00 O ATOM 432 CB LYS A 28 8.722 -9.233 0.429 1.00 0.00 C ATOM 433 CG LYS A 28 7.960 -9.889 -0.723 1.00 0.00 C ATOM 434 CD LYS A 28 7.872 -8.951 -1.927 1.00 0.00 C ATOM 435 CE LYS A 28 6.948 -7.766 -1.633 1.00 0.00 C ATOM 436 NZ LYS A 28 7.719 -6.638 -1.060 1.00 0.00 N ATOM 0 H LYS A 28 10.962 -7.966 0.973 1.00 0.00 H new ATOM 0 HA LYS A 28 9.977 -10.761 1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.163 -9.357 1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.808 -8.161 0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.459 -10.814 -1.014 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.957 -10.158 -0.393 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.867 -8.586 -2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.502 -9.499 -2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.452 -7.447 -2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.166 -8.071 -0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.444 -5.754 -1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.519 -6.563 -0.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.736 -6.805 -1.202 1.00 0.00 H new