USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 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+ -172:sc= -1.11 (180deg=-1.19) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 18 GLN : amide:sc= -0.886 K(o=-0.89,f=0) USER MOD Single : A 21 GLN : amide:sc= -2.06! K(o=-2.1!,f=-0.72) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -176:sc= -22.2! (180deg=-23!) USER MOD Single : A 26 ASN : amide:sc= 0.175 X(o=0.18,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -124:sc= -1.94 (180deg=-3.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.066 7.884 -6.491 1.00 0.00 N ATOM 2 CA ASP A 1 -13.689 8.608 -5.396 1.00 0.00 C ATOM 3 C ASP A 1 -13.124 8.099 -4.068 1.00 0.00 C ATOM 4 O ASP A 1 -13.872 7.852 -3.124 1.00 0.00 O ATOM 5 CB ASP A 1 -15.203 8.385 -5.380 1.00 0.00 C ATOM 6 CG ASP A 1 -16.012 9.492 -4.700 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.842 10.657 -5.118 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.781 9.145 -3.777 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.344 8.316 -7.395 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.032 7.925 -6.390 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.376 6.892 -6.472 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.481 9.669 -5.531 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.551 8.280 -6.408 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.411 7.441 -4.876 1.00 0.00 H new ATOM 12 N LEU A 2 -11.807 7.961 -4.038 1.00 0.00 N ATOM 13 CA LEU A 2 -11.132 7.486 -2.841 1.00 0.00 C ATOM 14 C LEU A 2 -9.619 7.511 -3.071 1.00 0.00 C ATOM 15 O LEU A 2 -8.854 7.821 -2.158 1.00 0.00 O ATOM 16 CB LEU A 2 -11.670 6.114 -2.431 1.00 0.00 C ATOM 17 CG LEU A 2 -11.502 4.993 -3.459 1.00 0.00 C ATOM 18 CD1 LEU A 2 -12.187 5.354 -4.779 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.025 4.645 -3.656 1.00 0.00 C ATOM 0 H LEU A 2 -11.189 8.169 -4.822 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.338 8.147 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.173 5.812 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.731 6.215 -2.203 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.994 4.100 -3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.053 4.541 -5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.251 5.513 -4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.745 6.266 -5.181 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.934 3.846 -4.392 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.488 5.525 -4.009 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.599 4.316 -2.708 1.00 0.00 H new ATOM 30 N THR A 3 -9.232 7.181 -4.295 1.00 0.00 N ATOM 31 CA THR A 3 -7.825 7.161 -4.655 1.00 0.00 C ATOM 32 C THR A 3 -7.248 8.577 -4.632 1.00 0.00 C ATOM 33 O THR A 3 -6.367 8.879 -3.828 1.00 0.00 O ATOM 34 CB THR A 3 -7.696 6.474 -6.016 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.801 5.084 -5.716 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.295 6.620 -6.616 1.00 0.00 C ATOM 0 H THR A 3 -9.869 6.925 -5.050 1.00 0.00 H new ATOM 0 HA THR A 3 -7.239 6.594 -3.931 1.00 0.00 H new ATOM 0 HB THR A 3 -8.431 6.892 -6.704 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.729 4.564 -6.544 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.258 6.115 -7.581 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.065 7.677 -6.751 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.563 6.172 -5.944 1.00 0.00 H new ATOM 64 N HIS A 5 -8.132 10.916 -3.349 1.00 0.00 N ATOM 65 CA HIS A 5 -8.227 11.447 -2.000 1.00 0.00 C ATOM 66 C HIS A 5 -6.996 11.028 -1.195 1.00 0.00 C ATOM 67 O HIS A 5 -6.501 11.790 -0.366 1.00 0.00 O ATOM 68 CB HIS A 5 -9.541 11.020 -1.340 1.00 0.00 C ATOM 69 CG HIS A 5 -10.235 12.128 -0.584 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.715 13.269 -1.200 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.526 12.255 0.743 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.267 14.043 -0.277 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.149 13.413 0.927 1.00 0.00 N ATOM 0 HA HIS A 5 -8.241 12.536 -2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.215 10.640 -2.108 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.341 10.196 -0.655 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.290 11.536 1.513 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.729 15.004 -0.448 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.484 13.772 1.821 1.00 0.00 H new ATOM 81 N LEU A 6 -6.534 9.816 -1.468 1.00 0.00 N ATOM 82 CA LEU A 6 -5.369 9.286 -0.780 1.00 0.00 C ATOM 83 C LEU A 6 -4.148 10.141 -1.121 1.00 0.00 C ATOM 84 O LEU A 6 -4.007 11.256 -0.622 1.00 0.00 O ATOM 85 CB LEU A 6 -5.189 7.800 -1.098 1.00 0.00 C ATOM 86 CG LEU A 6 -6.361 6.887 -0.729 1.00 0.00 C ATOM 87 CD1 LEU A 6 -5.873 5.478 -0.389 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.192 7.495 0.403 1.00 0.00 C ATOM 0 H LEU A 6 -6.946 9.186 -2.156 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.506 9.342 0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.998 7.698 -2.166 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.299 7.443 -0.579 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.014 6.800 -1.598 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.726 4.850 -0.131 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.358 5.054 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.187 5.525 0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.018 6.827 0.647 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.564 7.631 1.283 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.587 8.460 0.087 1.00 0.00 H new ATOM 99 N LEU A 7 -3.295 9.586 -1.970 1.00 0.00 N ATOM 100 CA LEU A 7 -2.089 10.283 -2.384 1.00 0.00 C ATOM 101 C LEU A 7 -1.708 11.310 -1.316 1.00 0.00 C ATOM 102 O LEU A 7 -1.649 10.985 -0.131 1.00 0.00 O ATOM 103 CB LEU A 7 -2.272 10.885 -3.779 1.00 0.00 C ATOM 104 CG LEU A 7 -2.667 9.905 -4.885 1.00 0.00 C ATOM 105 CD1 LEU A 7 -2.781 10.619 -6.235 1.00 0.00 C ATOM 106 CD2 LEU A 7 -1.697 8.722 -4.944 1.00 0.00 C ATOM 0 H LEU A 7 -3.415 8.661 -2.383 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.255 9.586 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.034 11.662 -3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.341 11.372 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.652 9.502 -4.648 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.063 9.900 -7.004 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.540 11.399 -6.171 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.821 11.067 -6.492 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.001 8.041 -5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.690 9.087 -5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.708 8.194 -3.990 1.00 0.00 H new ATOM 117 N ARG A 8 -1.458 12.527 -1.774 1.00 0.00 N ATOM 118 CA ARG A 8 -1.083 13.603 -0.873 1.00 0.00 C ATOM 119 C ARG A 8 -0.180 13.073 0.241 1.00 0.00 C ATOM 120 O ARG A 8 1.036 12.985 0.072 1.00 0.00 O ATOM 121 CB ARG A 8 -2.319 14.257 -0.251 1.00 0.00 C ATOM 122 CG ARG A 8 -3.059 15.118 -1.277 1.00 0.00 C ATOM 123 CD ARG A 8 -2.207 16.313 -1.706 1.00 0.00 C ATOM 124 NE ARG A 8 -1.641 16.075 -3.053 1.00 0.00 N ATOM 125 CZ ARG A 8 -0.795 16.912 -3.670 1.00 0.00 C ATOM 126 NH1 ARG A 8 -0.413 18.045 -3.066 1.00 0.00 N ATOM 127 NH2 ARG A 8 -0.330 16.612 -4.891 1.00 0.00 N ATOM 0 H ARG A 8 -1.508 12.792 -2.758 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.545 14.350 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.988 13.487 0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.021 14.872 0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.311 14.515 -2.149 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.998 15.471 -0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.813 17.219 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.403 16.473 -0.988 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.911 15.222 -3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.766 18.271 -2.136 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.231 18.681 -3.536 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.620 15.748 -5.349 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.314 17.248 -5.362 1.00 0.00 H new ATOM 138 N GLU A 9 -0.808 12.731 1.358 1.00 0.00 N ATOM 139 CA GLU A 9 -0.076 12.212 2.499 1.00 0.00 C ATOM 140 C GLU A 9 0.870 11.093 2.059 1.00 0.00 C ATOM 141 O GLU A 9 1.971 10.961 2.590 1.00 0.00 O ATOM 142 CB GLU A 9 -1.034 11.723 3.587 1.00 0.00 C ATOM 143 CG GLU A 9 -1.803 10.484 3.125 1.00 0.00 C ATOM 144 CD GLU A 9 -3.107 10.323 3.909 1.00 0.00 C ATOM 145 OE1 GLU A 9 -3.045 10.463 5.150 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.138 10.064 3.251 1.00 0.00 O ATOM 0 H GLU A 9 -1.816 12.804 1.496 1.00 0.00 H new ATOM 0 HA GLU A 9 0.521 13.020 2.921 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.473 11.491 4.492 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.736 12.517 3.842 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.022 10.564 2.060 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.183 9.597 3.257 1.00 0.00 H new ATOM 151 N VAL A 10 0.406 10.315 1.092 1.00 0.00 N ATOM 152 CA VAL A 10 1.197 9.212 0.573 1.00 0.00 C ATOM 153 C VAL A 10 2.334 9.766 -0.288 1.00 0.00 C ATOM 154 O VAL A 10 3.507 9.543 0.008 1.00 0.00 O ATOM 155 CB VAL A 10 0.297 8.232 -0.183 1.00 0.00 C ATOM 156 CG1 VAL A 10 1.045 6.937 -0.502 1.00 0.00 C ATOM 157 CG2 VAL A 10 -0.984 7.948 0.603 1.00 0.00 C ATOM 0 H VAL A 10 -0.508 10.427 0.654 1.00 0.00 H new ATOM 0 HA VAL A 10 1.651 8.651 1.390 1.00 0.00 H new ATOM 0 HB VAL A 10 0.014 8.696 -1.128 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.383 6.258 -1.039 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.914 7.162 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.371 6.467 0.426 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.606 7.249 0.044 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.729 7.514 1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.531 8.878 0.756 1.00 0.00 H new ATOM 167 N LEU A 11 1.946 10.478 -1.336 1.00 0.00 N ATOM 168 CA LEU A 11 2.920 11.065 -2.242 1.00 0.00 C ATOM 169 C LEU A 11 4.027 11.738 -1.428 1.00 0.00 C ATOM 170 O LEU A 11 5.193 11.707 -1.816 1.00 0.00 O ATOM 171 CB LEU A 11 2.228 12.004 -3.234 1.00 0.00 C ATOM 172 CG LEU A 11 1.449 11.328 -4.363 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.928 12.362 -5.365 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.293 10.247 -5.043 1.00 0.00 C ATOM 0 H LEU A 11 0.972 10.662 -1.578 1.00 0.00 H new ATOM 0 HA LEU A 11 3.394 10.292 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.543 12.645 -2.680 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.983 12.653 -3.678 1.00 0.00 H new ATOM 0 HG LEU A 11 0.581 10.832 -3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.378 11.855 -6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.267 13.062 -4.855 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.768 12.906 -5.797 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.715 9.783 -5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.193 10.698 -5.461 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.573 9.490 -4.311 1.00 0.00 H new ATOM 185 N GLU A 12 3.622 12.332 -0.315 1.00 0.00 N ATOM 186 CA GLU A 12 4.565 13.011 0.557 1.00 0.00 C ATOM 187 C GLU A 12 5.246 12.006 1.488 1.00 0.00 C ATOM 188 O GLU A 12 6.473 11.932 1.535 1.00 0.00 O ATOM 189 CB GLU A 12 3.874 14.117 1.358 1.00 0.00 C ATOM 190 CG GLU A 12 4.280 15.500 0.844 1.00 0.00 C ATOM 191 CD GLU A 12 3.516 16.603 1.579 1.00 0.00 C ATOM 192 OE1 GLU A 12 2.277 16.635 1.423 1.00 0.00 O ATOM 193 OE2 GLU A 12 4.189 17.391 2.279 1.00 0.00 O ATOM 0 H GLU A 12 2.653 12.357 0.003 1.00 0.00 H new ATOM 0 HA GLU A 12 5.329 13.479 -0.063 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.792 14.001 1.287 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.136 14.025 2.412 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.352 15.642 0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.083 15.567 -0.226 1.00 0.00 H new ATOM 217 N ALA A 14 5.816 8.982 1.292 1.00 0.00 N ATOM 218 CA ALA A 14 6.808 8.200 0.572 1.00 0.00 C ATOM 219 C ALA A 14 8.174 8.880 0.695 1.00 0.00 C ATOM 220 O ALA A 14 9.207 8.214 0.665 1.00 0.00 O ATOM 221 CB ALA A 14 6.369 8.034 -0.884 1.00 0.00 C ATOM 0 HA ALA A 14 6.896 7.202 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.113 7.448 -1.424 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.408 7.521 -0.918 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.273 9.015 -1.349 1.00 0.00 H new ATOM 227 N ARG A 15 8.134 10.197 0.832 1.00 0.00 N ATOM 228 CA ARG A 15 9.354 10.974 0.960 1.00 0.00 C ATOM 229 C ARG A 15 10.046 10.661 2.289 1.00 0.00 C ATOM 230 O ARG A 15 11.254 10.438 2.325 1.00 0.00 O ATOM 231 CB ARG A 15 9.064 12.474 0.885 1.00 0.00 C ATOM 232 CG ARG A 15 8.282 12.818 -0.385 1.00 0.00 C ATOM 233 CD ARG A 15 9.144 12.612 -1.632 1.00 0.00 C ATOM 234 NE ARG A 15 10.171 13.673 -1.719 1.00 0.00 N ATOM 235 CZ ARG A 15 10.944 13.884 -2.792 1.00 0.00 C ATOM 236 NH1 ARG A 15 10.810 13.109 -3.878 1.00 0.00 N ATOM 237 NH2 ARG A 15 11.851 14.871 -2.783 1.00 0.00 N ATOM 0 H ARG A 15 7.275 10.746 0.857 1.00 0.00 H new ATOM 0 HA ARG A 15 10.008 10.701 0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.495 12.782 1.762 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.001 13.031 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.390 12.194 -0.448 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.944 13.853 -0.339 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.623 11.633 -1.595 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.517 12.627 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 15 10.298 14.282 -0.911 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.119 12.359 -3.887 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.399 13.270 -4.695 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.953 15.462 -1.958 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.439 15.031 -3.601 1.00 0.00 H new ATOM 248 N ALA A 16 9.248 10.656 3.345 1.00 0.00 N ATOM 249 CA ALA A 16 9.768 10.375 4.674 1.00 0.00 C ATOM 250 C ALA A 16 9.937 8.864 4.841 1.00 0.00 C ATOM 251 O ALA A 16 10.675 8.411 5.715 1.00 0.00 O ATOM 252 CB ALA A 16 8.835 10.977 5.727 1.00 0.00 C ATOM 0 H ALA A 16 8.246 10.842 3.309 1.00 0.00 H new ATOM 0 HA ALA A 16 10.748 10.834 4.807 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.226 10.766 6.722 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.772 12.056 5.583 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.842 10.539 5.626 1.00 0.00 H new ATOM 258 N GLU A 17 9.241 8.124 3.989 1.00 0.00 N ATOM 259 CA GLU A 17 9.305 6.673 4.032 1.00 0.00 C ATOM 260 C GLU A 17 10.287 6.154 2.982 1.00 0.00 C ATOM 261 O GLU A 17 10.535 4.953 2.898 1.00 0.00 O ATOM 262 CB GLU A 17 7.917 6.058 3.837 1.00 0.00 C ATOM 263 CG GLU A 17 7.036 6.290 5.066 1.00 0.00 C ATOM 264 CD GLU A 17 5.727 5.505 4.960 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.231 5.382 3.819 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.253 5.045 6.022 1.00 0.00 O ATOM 0 H GLU A 17 8.630 8.503 3.265 1.00 0.00 H new ATOM 0 HA GLU A 17 9.665 6.373 5.016 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.443 6.494 2.958 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.012 4.988 3.650 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.573 5.988 5.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.819 7.353 5.167 1.00 0.00 H new ATOM 271 N GLN A 18 10.820 7.085 2.203 1.00 0.00 N ATOM 272 CA GLN A 18 11.769 6.737 1.161 1.00 0.00 C ATOM 273 C GLN A 18 13.074 6.231 1.780 1.00 0.00 C ATOM 274 O GLN A 18 14.109 6.889 1.679 1.00 0.00 O ATOM 275 CB GLN A 18 12.027 7.927 0.234 1.00 0.00 C ATOM 276 CG GLN A 18 11.774 7.549 -1.227 1.00 0.00 C ATOM 277 CD GLN A 18 11.661 8.796 -2.105 1.00 0.00 C ATOM 278 OE1 GLN A 18 10.910 8.845 -3.065 1.00 0.00 O ATOM 279 NE2 GLN A 18 12.446 9.799 -1.724 1.00 0.00 N ATOM 0 H GLN A 18 10.611 8.081 2.274 1.00 0.00 H new ATOM 0 HA GLN A 18 11.340 5.936 0.559 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.381 8.758 0.515 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.055 8.268 0.352 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.586 6.918 -1.589 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.858 6.964 -1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 18 13.051 9.692 -0.910 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.443 10.676 -2.246 1.00 0.00 H new ATOM 308 N ALA A 20 12.714 3.185 4.499 1.00 0.00 N ATOM 309 CA ALA A 20 12.225 1.990 5.166 1.00 0.00 C ATOM 310 C ALA A 20 11.498 1.106 4.150 1.00 0.00 C ATOM 311 O ALA A 20 11.807 -0.077 4.017 1.00 0.00 O ATOM 312 CB ALA A 20 11.326 2.391 6.337 1.00 0.00 C ATOM 0 HA ALA A 20 13.054 1.412 5.574 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.959 1.495 6.837 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.896 2.994 7.044 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.481 2.971 5.965 1.00 0.00 H new ATOM 318 N GLN A 21 10.543 1.715 3.460 1.00 0.00 N ATOM 319 CA GLN A 21 9.770 0.998 2.461 1.00 0.00 C ATOM 320 C GLN A 21 10.670 0.036 1.682 1.00 0.00 C ATOM 321 O GLN A 21 10.398 -1.161 1.618 1.00 0.00 O ATOM 322 CB GLN A 21 9.060 1.969 1.517 1.00 0.00 C ATOM 323 CG GLN A 21 7.608 1.547 1.285 1.00 0.00 C ATOM 324 CD GLN A 21 6.716 1.987 2.449 1.00 0.00 C ATOM 325 OE1 GLN A 21 6.016 1.197 3.062 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.780 3.288 2.715 1.00 0.00 N ATOM 0 H GLN A 21 10.288 2.696 3.574 1.00 0.00 H new ATOM 0 HA GLN A 21 9.005 0.414 2.973 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.087 2.975 1.936 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.588 2.007 0.564 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.242 1.985 0.356 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.554 0.464 1.170 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.387 3.892 2.162 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.222 3.682 3.472 1.00 0.00 H new ATOM 333 N GLU A 22 11.724 0.597 1.108 1.00 0.00 N ATOM 334 CA GLU A 22 12.666 -0.196 0.336 1.00 0.00 C ATOM 335 C GLU A 22 13.053 -1.460 1.107 1.00 0.00 C ATOM 336 O GLU A 22 12.678 -2.566 0.719 1.00 0.00 O ATOM 337 CB GLU A 22 13.905 0.626 -0.027 1.00 0.00 C ATOM 338 CG GLU A 22 14.221 0.511 -1.520 1.00 0.00 C ATOM 339 CD GLU A 22 13.548 -0.720 -2.130 1.00 0.00 C ATOM 340 OE1 GLU A 22 13.901 -1.131 -3.246 1.00 0.00 O ATOM 0 H GLU A 22 11.947 1.591 1.162 1.00 0.00 H new ATOM 0 HA GLU A 22 12.183 -0.495 -0.594 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.742 1.672 0.234 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.759 0.281 0.557 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.882 1.409 -2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.300 0.448 -1.663 1.00 0.00 H new ATOM 347 N ALA A 23 13.797 -1.254 2.183 1.00 0.00 N ATOM 348 CA ALA A 23 14.238 -2.364 3.009 1.00 0.00 C ATOM 349 C ALA A 23 13.045 -3.270 3.318 1.00 0.00 C ATOM 350 O ALA A 23 13.208 -4.476 3.504 1.00 0.00 O ATOM 351 CB ALA A 23 14.902 -1.823 4.279 1.00 0.00 C ATOM 0 H ALA A 23 14.105 -0.335 2.502 1.00 0.00 H new ATOM 0 HA ALA A 23 14.980 -2.963 2.481 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.233 -2.656 4.899 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.761 -1.209 4.007 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.185 -1.219 4.835 1.00 0.00 H new ATOM 357 N HIS A 24 11.872 -2.657 3.363 1.00 0.00 N ATOM 358 CA HIS A 24 10.651 -3.394 3.644 1.00 0.00 C ATOM 359 C HIS A 24 10.353 -4.353 2.490 1.00 0.00 C ATOM 360 O HIS A 24 10.522 -5.563 2.625 1.00 0.00 O ATOM 361 CB HIS A 24 9.494 -2.436 3.935 1.00 0.00 C ATOM 362 CG HIS A 24 8.737 -2.755 5.203 1.00 0.00 C ATOM 363 ND1 HIS A 24 9.126 -2.286 6.446 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.611 -3.498 5.406 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.267 -2.735 7.349 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.329 -3.486 6.703 1.00 0.00 N ATOM 0 H HIS A 24 11.740 -1.657 3.210 1.00 0.00 H new ATOM 0 HA HIS A 24 10.783 -3.995 4.544 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.885 -1.421 4.003 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.800 -2.455 3.095 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.045 -4.009 4.641 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.303 -2.541 8.411 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.541 -3.960 7.144 1.00 0.00 H new ATOM 374 N LYS A 25 9.915 -3.774 1.382 1.00 0.00 N ATOM 375 CA LYS A 25 9.591 -4.563 0.205 1.00 0.00 C ATOM 376 C LYS A 25 10.777 -5.464 -0.144 1.00 0.00 C ATOM 377 O LYS A 25 10.611 -6.488 -0.804 1.00 0.00 O ATOM 378 CB LYS A 25 9.151 -3.653 -0.944 1.00 0.00 C ATOM 379 CG LYS A 25 10.331 -2.843 -1.484 1.00 0.00 C ATOM 380 CD LYS A 25 9.998 -1.351 -1.529 1.00 0.00 C ATOM 381 CE LYS A 25 10.830 -0.635 -2.595 1.00 0.00 C ATOM 382 NZ LYS A 25 12.109 -1.346 -2.820 1.00 0.00 N ATOM 0 H LYS A 25 9.777 -2.769 1.274 1.00 0.00 H new ATOM 0 HA LYS A 25 8.743 -5.217 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.721 -4.255 -1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.369 -2.977 -0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.206 -3.005 -0.855 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.589 -3.192 -2.484 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.937 -1.218 -1.741 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.187 -0.903 -0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.268 -0.581 -3.528 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.027 0.390 -2.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.690 -0.810 -3.496 1.00 0.00 H new ATOM 394 N ASN A 26 11.948 -5.049 0.317 1.00 0.00 N ATOM 395 CA ASN A 26 13.162 -5.806 0.064 1.00 0.00 C ATOM 396 C ASN A 26 13.074 -7.159 0.774 1.00 0.00 C ATOM 397 O ASN A 26 13.522 -8.174 0.243 1.00 0.00 O ATOM 398 CB ASN A 26 14.392 -5.071 0.601 1.00 0.00 C ATOM 399 CG ASN A 26 15.241 -4.514 -0.544 1.00 0.00 C ATOM 400 OD1 ASN A 26 16.371 -4.917 -0.768 1.00 0.00 O ATOM 401 ND2 ASN A 26 14.635 -3.566 -1.254 1.00 0.00 N ATOM 0 H ASN A 26 12.082 -4.199 0.864 1.00 0.00 H new ATOM 0 HA ASN A 26 13.259 -5.934 -1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.077 -4.257 1.254 1.00 0.00 H new ATOM 0 HB3 ASN A 26 14.992 -5.752 1.205 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.118 -3.130 -2.040 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.688 -3.275 -1.013 1.00 0.00 H new ATOM 407 N ARG A 27 12.491 -7.130 1.963 1.00 0.00 N ATOM 408 CA ARG A 27 12.337 -8.341 2.750 1.00 0.00 C ATOM 409 C ARG A 27 11.284 -9.255 2.120 1.00 0.00 C ATOM 410 O ARG A 27 11.120 -10.400 2.538 1.00 0.00 O ATOM 411 CB ARG A 27 11.923 -8.015 4.188 1.00 0.00 C ATOM 412 CG ARG A 27 12.696 -6.805 4.720 1.00 0.00 C ATOM 413 CD ARG A 27 13.221 -7.069 6.133 1.00 0.00 C ATOM 414 NE ARG A 27 12.362 -6.388 7.127 1.00 0.00 N ATOM 415 CZ ARG A 27 12.501 -5.106 7.487 1.00 0.00 C ATOM 416 NH1 ARG A 27 13.467 -4.356 6.936 1.00 0.00 N ATOM 417 NH2 ARG A 27 11.675 -4.571 8.397 1.00 0.00 N ATOM 0 H ARG A 27 12.120 -6.287 2.400 1.00 0.00 H new ATOM 0 HA ARG A 27 13.301 -8.849 2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.853 -7.812 4.225 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.106 -8.878 4.828 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.529 -6.580 4.055 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.048 -5.929 4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.239 -8.141 6.329 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.247 -6.712 6.221 1.00 0.00 H new ATOM 0 HE ARG A 27 11.617 -6.929 7.566 1.00 0.00 H new ATOM 0 HH11 ARG A 27 14.095 -4.762 6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.573 -3.379 7.210 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.940 -5.141 8.816 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.782 -3.594 8.671 1.00 0.00 H new ATOM 428 N LYS A 28 10.598 -8.714 1.123 1.00 0.00 N ATOM 429 CA LYS A 28 9.566 -9.465 0.431 1.00 0.00 C ATOM 430 C LYS A 28 10.063 -9.838 -0.967 1.00 0.00 C ATOM 431 O LYS A 28 10.034 -11.007 -1.350 1.00 0.00 O ATOM 432 CB LYS A 28 8.247 -8.690 0.429 1.00 0.00 C ATOM 433 CG LYS A 28 7.201 -9.388 -0.443 1.00 0.00 C ATOM 434 CD LYS A 28 7.237 -8.853 -1.876 1.00 0.00 C ATOM 435 CE LYS A 28 6.658 -7.439 -1.949 1.00 0.00 C ATOM 436 NZ LYS A 28 7.742 -6.433 -1.917 1.00 0.00 N ATOM 0 H LYS A 28 10.738 -7.764 0.779 1.00 0.00 H new ATOM 0 HA LYS A 28 9.359 -10.398 0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.873 -8.599 1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.416 -7.678 0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.384 -10.462 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.208 -9.236 -0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.264 -8.848 -2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.670 -9.516 -2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.075 -7.325 -2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.977 -7.275 -1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.579 -5.772 -1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.656 -6.911 -1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.754 -5.907 -2.814 1.00 0.00 H new