USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 16 LYS NZ :NH3+ -172:sc= 0.749 (180deg=0) USER MOD Set 1.2: A 19 ASN : amide:sc= 1.18 K(o=1.9,f=-2.7) USER MOD Set 2.1: A 7 TYR OH : rot -155:sc= 1.22 USER MOD Set 2.2: A 11 GLN : amide:sc= 2.2 K(o=3.4,f=2.3) USER MOD Single : A 1 PHE N :NH3+ 137:sc= 0.0215 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 179:sc= 0 (180deg=-0.000912) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.228 (180deg=-0.735) USER MOD Single : A 22 GLN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.818 9.548 -0.197 1.00 10.00 N ATOM 2 CA PHE A 1 1.883 9.050 1.189 1.00 10.00 C ATOM 3 C PHE A 1 0.779 8.023 1.446 1.00 10.00 C ATOM 4 O PHE A 1 -0.338 8.189 0.962 1.00 10.00 O ATOM 5 CB PHE A 1 1.776 10.208 2.190 1.00 10.00 C ATOM 6 CG PHE A 1 1.728 9.754 3.637 1.00 10.00 C ATOM 7 CD1 PHE A 1 2.914 9.382 4.292 1.00 10.00 C ATOM 8 CD2 PHE A 1 0.486 9.539 4.265 1.00 10.00 C ATOM 9 CE1 PHE A 1 2.860 8.774 5.557 1.00 10.00 C ATOM 10 CE2 PHE A 1 0.433 8.947 5.539 1.00 10.00 C ATOM 11 CZ PHE A 1 1.619 8.553 6.180 1.00 10.00 C ATOM 0 H1 PHE A 1 1.957 10.579 -0.202 1.00 10.00 H new ATOM 0 H2 PHE A 1 2.563 9.095 -0.764 1.00 10.00 H new ATOM 0 H3 PHE A 1 0.888 9.322 -0.604 1.00 10.00 H new ATOM 0 HA PHE A 1 2.849 8.563 1.327 1.00 10.00 H new ATOM 0 HB2 PHE A 1 2.628 10.875 2.055 1.00 10.00 H new ATOM 0 HB3 PHE A 1 0.879 10.787 1.969 1.00 10.00 H new ATOM 0 HD1 PHE A 1 3.869 9.564 3.822 1.00 10.00 H new ATOM 0 HD2 PHE A 1 -0.427 9.829 3.767 1.00 10.00 H new ATOM 0 HE1 PHE A 1 3.773 8.476 6.052 1.00 10.00 H new ATOM 0 HE2 PHE A 1 -0.520 8.795 6.025 1.00 10.00 H new ATOM 0 HZ PHE A 1 1.578 8.081 7.150 1.00 10.00 H new ATOM 23 N VAL A 2 1.088 6.982 2.226 1.00 10.00 N ATOM 24 CA VAL A 2 0.138 5.978 2.677 1.00 10.00 C ATOM 25 C VAL A 2 0.512 5.610 4.121 1.00 10.00 C ATOM 26 O VAL A 2 1.689 5.347 4.394 1.00 10.00 O ATOM 27 CB VAL A 2 0.191 4.739 1.758 1.00 10.00 C ATOM 28 CG1 VAL A 2 -0.874 3.713 2.166 1.00 10.00 C ATOM 29 CG2 VAL A 2 -0.031 5.093 0.280 1.00 10.00 C ATOM 0 H VAL A 2 2.035 6.816 2.567 1.00 10.00 H new ATOM 0 HA VAL A 2 -0.881 6.363 2.639 1.00 10.00 H new ATOM 0 HB VAL A 2 1.191 4.322 1.874 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -0.818 2.848 1.505 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -0.699 3.396 3.194 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -1.863 4.165 2.090 1.00 10.00 H new ATOM 0 HG21 VAL A 2 0.016 4.186 -0.322 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -1.010 5.558 0.160 1.00 10.00 H new ATOM 0 HG23 VAL A 2 0.743 5.787 -0.048 1.00 10.00 H new ATOM 39 N PRO A 3 -0.440 5.568 5.067 1.00 10.00 N ATOM 40 CA PRO A 3 -0.168 5.157 6.435 1.00 10.00 C ATOM 41 C PRO A 3 -0.103 3.628 6.525 1.00 10.00 C ATOM 42 O PRO A 3 -0.875 3.009 7.250 1.00 10.00 O ATOM 43 CB PRO A 3 -1.315 5.761 7.252 1.00 10.00 C ATOM 44 CG PRO A 3 -2.489 5.693 6.276 1.00 10.00 C ATOM 45 CD PRO A 3 -1.833 5.966 4.920 1.00 10.00 C ATOM 0 HA PRO A 3 0.795 5.503 6.811 1.00 10.00 H new ATOM 0 HB2 PRO A 3 -1.509 5.191 8.161 1.00 10.00 H new ATOM 0 HB3 PRO A 3 -1.100 6.785 7.557 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -2.976 4.718 6.299 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -3.252 6.435 6.511 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -2.321 5.398 4.128 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -1.913 7.019 4.652 1.00 10.00 H new ATOM 53 N ILE A 4 0.840 3.020 5.798 1.00 10.00 N ATOM 54 CA ILE A 4 1.132 1.593 5.912 1.00 10.00 C ATOM 55 C ILE A 4 1.906 1.357 7.206 1.00 10.00 C ATOM 56 O ILE A 4 1.352 0.937 8.218 1.00 10.00 O ATOM 57 CB ILE A 4 1.878 1.059 4.666 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.746 2.120 3.955 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.864 0.470 3.678 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.903 1.486 3.184 1.00 10.00 C ATOM 0 H ILE A 4 1.421 3.506 5.115 1.00 10.00 H new ATOM 0 HA ILE A 4 0.200 1.030 5.954 1.00 10.00 H new ATOM 0 HB ILE A 4 2.566 0.292 5.021 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.125 2.696 3.269 1.00 10.00 H new ATOM 0 HG13 ILE A 4 3.141 2.819 4.692 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.388 0.093 2.800 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.323 -0.347 4.156 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.159 1.244 3.375 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.488 2.267 2.699 1.00 10.00 H new ATOM 0 HD12 ILE A 4 4.539 0.931 3.874 1.00 10.00 H new ATOM 0 HD13 ILE A 4 3.508 0.807 2.429 1.00 10.00 H new ATOM 72 N PHE A 5 3.193 1.687 7.169 1.00 10.00 N ATOM 73 CA PHE A 5 4.064 1.779 8.328 1.00 10.00 C ATOM 74 C PHE A 5 4.505 3.240 8.406 1.00 10.00 C ATOM 75 O PHE A 5 5.615 3.529 8.840 1.00 10.00 O ATOM 76 CB PHE A 5 5.268 0.838 8.151 1.00 10.00 C ATOM 77 CG PHE A 5 4.949 -0.493 7.491 1.00 10.00 C ATOM 78 CD1 PHE A 5 3.914 -1.302 7.998 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.614 -0.871 6.308 1.00 10.00 C ATOM 80 CE1 PHE A 5 3.533 -2.470 7.316 1.00 10.00 C ATOM 81 CE2 PHE A 5 5.234 -2.042 5.629 1.00 10.00 C ATOM 82 CZ PHE A 5 4.191 -2.839 6.130 1.00 10.00 C ATOM 0 H PHE A 5 3.673 1.905 6.296 1.00 10.00 H new ATOM 0 HA PHE A 5 3.561 1.479 9.247 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.026 1.349 7.557 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.707 0.645 9.130 1.00 10.00 H new ATOM 0 HD1 PHE A 5 3.412 -1.024 8.913 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.417 -0.260 5.922 1.00 10.00 H new ATOM 0 HE1 PHE A 5 2.734 -3.085 7.703 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.744 -2.329 4.721 1.00 10.00 H new ATOM 0 HZ PHE A 5 3.895 -3.735 5.604 1.00 10.00 H new ATOM 92 N THR A 6 3.634 4.147 7.936 1.00 10.00 N ATOM 93 CA THR A 6 3.950 5.545 7.673 1.00 10.00 C ATOM 94 C THR A 6 4.929 5.572 6.497 1.00 10.00 C ATOM 95 O THR A 6 6.134 5.501 6.711 1.00 10.00 O ATOM 96 CB THR A 6 4.490 6.253 8.931 1.00 10.00 C ATOM 97 OG1 THR A 6 3.624 5.988 10.015 1.00 10.00 O ATOM 98 CG2 THR A 6 4.570 7.770 8.752 1.00 10.00 C ATOM 0 H THR A 6 2.664 3.913 7.725 1.00 10.00 H new ATOM 0 HA THR A 6 3.053 6.105 7.408 1.00 10.00 H new ATOM 0 HB THR A 6 5.495 5.873 9.114 1.00 10.00 H new ATOM 0 HG1 THR A 6 3.962 6.434 10.820 1.00 10.00 H new ATOM 0 HG21 THR A 6 4.956 8.224 9.665 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.235 8.004 7.921 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.576 8.165 8.543 1.00 10.00 H new ATOM 106 N TYR A 7 4.413 5.632 5.261 1.00 10.00 N ATOM 107 CA TYR A 7 5.159 5.493 4.004 1.00 10.00 C ATOM 108 C TYR A 7 6.604 5.999 4.040 1.00 10.00 C ATOM 109 O TYR A 7 7.503 5.306 3.573 1.00 10.00 O ATOM 110 CB TYR A 7 4.373 6.150 2.862 1.00 10.00 C ATOM 111 CG TYR A 7 5.181 6.419 1.608 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.528 5.359 0.750 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.709 7.705 1.379 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.392 5.588 -0.337 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.576 7.929 0.298 1.00 10.00 C ATOM 116 CZ TYR A 7 6.922 6.870 -0.558 1.00 10.00 C ATOM 117 OH TYR A 7 7.809 7.071 -1.571 1.00 10.00 O ATOM 0 H TYR A 7 3.417 5.786 5.104 1.00 10.00 H new ATOM 0 HA TYR A 7 5.256 4.421 3.834 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.530 5.509 2.604 1.00 10.00 H new ATOM 0 HB3 TYR A 7 3.959 7.093 3.220 1.00 10.00 H new ATOM 0 HD1 TYR A 7 5.131 4.370 0.926 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.446 8.520 2.037 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.648 4.777 -1.002 1.00 10.00 H new ATOM 0 HE2 TYR A 7 6.977 8.916 0.124 1.00 10.00 H new ATOM 0 HH TYR A 7 8.364 7.853 -1.369 1.00 10.00 H new ATOM 127 N GLY A 8 6.829 7.197 4.580 1.00 10.00 N ATOM 128 CA GLY A 8 8.157 7.784 4.731 1.00 10.00 C ATOM 129 C GLY A 8 9.199 6.786 5.257 1.00 10.00 C ATOM 130 O GLY A 8 10.332 6.763 4.776 1.00 10.00 O ATOM 0 H GLY A 8 6.080 7.795 4.930 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.488 8.172 3.768 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.098 8.632 5.413 1.00 10.00 H new ATOM 134 N GLU A 9 8.815 5.961 6.235 1.00 10.00 N ATOM 135 CA GLU A 9 9.631 4.887 6.778 1.00 10.00 C ATOM 136 C GLU A 9 10.027 3.912 5.667 1.00 10.00 C ATOM 137 O GLU A 9 11.206 3.621 5.483 1.00 10.00 O ATOM 138 CB GLU A 9 8.838 4.173 7.885 1.00 10.00 C ATOM 139 CG GLU A 9 9.657 3.066 8.558 1.00 10.00 C ATOM 140 CD GLU A 9 8.830 2.326 9.603 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.743 2.850 10.735 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.303 1.250 9.249 1.00 10.00 O ATOM 0 H GLU A 9 7.900 6.029 6.680 1.00 10.00 H new ATOM 0 HA GLU A 9 10.548 5.294 7.203 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.528 4.901 8.635 1.00 10.00 H new ATOM 0 HB3 GLU A 9 7.930 3.745 7.461 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.010 2.362 7.804 1.00 10.00 H new ATOM 0 HG3 GLU A 9 10.540 3.498 9.029 1.00 10.00 H new ATOM 149 N LEU A 10 9.038 3.403 4.926 1.00 10.00 N ATOM 150 CA LEU A 10 9.279 2.456 3.848 1.00 10.00 C ATOM 151 C LEU A 10 10.173 3.103 2.790 1.00 10.00 C ATOM 152 O LEU A 10 11.098 2.471 2.283 1.00 10.00 O ATOM 153 CB LEU A 10 7.949 1.964 3.257 1.00 10.00 C ATOM 154 CG LEU A 10 8.133 0.934 2.128 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.849 -0.335 2.609 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.770 0.544 1.549 1.00 10.00 C ATOM 0 H LEU A 10 8.055 3.638 5.060 1.00 10.00 H new ATOM 0 HA LEU A 10 9.798 1.580 4.238 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.348 1.520 4.051 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.391 2.818 2.874 1.00 10.00 H new ATOM 0 HG LEU A 10 8.753 1.405 1.365 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.955 -1.031 1.777 1.00 10.00 H new ATOM 0 HD12 LEU A 10 9.836 -0.073 2.991 1.00 10.00 H new ATOM 0 HD13 LEU A 10 8.266 -0.804 3.401 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.909 -0.185 0.751 1.00 10.00 H new ATOM 0 HD22 LEU A 10 6.152 0.109 2.334 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.277 1.430 1.149 1.00 10.00 H new ATOM 168 N GLN A 11 9.921 4.375 2.469 1.00 10.00 N ATOM 169 CA GLN A 11 10.770 5.113 1.551 1.00 10.00 C ATOM 170 C GLN A 11 12.212 5.127 2.066 1.00 10.00 C ATOM 171 O GLN A 11 13.134 4.846 1.312 1.00 10.00 O ATOM 172 CB GLN A 11 10.236 6.533 1.332 1.00 10.00 C ATOM 173 CG GLN A 11 10.805 7.100 0.025 1.00 10.00 C ATOM 174 CD GLN A 11 10.526 8.592 -0.099 1.00 10.00 C ATOM 175 OE1 GLN A 11 9.520 8.994 -0.678 1.00 10.00 O ATOM 176 NE2 GLN A 11 11.411 9.420 0.444 1.00 10.00 N ATOM 0 H GLN A 11 9.133 4.909 2.836 1.00 10.00 H new ATOM 0 HA GLN A 11 10.760 4.612 0.583 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.147 6.521 1.291 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.516 7.171 2.170 1.00 10.00 H new ATOM 0 HG2 GLN A 11 11.880 6.925 -0.012 1.00 10.00 H new ATOM 0 HG3 GLN A 11 10.367 6.574 -0.823 1.00 10.00 H new ATOM 0 HE21 GLN A 11 12.235 9.048 0.917 1.00 10.00 H new ATOM 0 HE22 GLN A 11 11.267 10.428 0.388 1.00 10.00 H new ATOM 185 N ARG A 12 12.421 5.436 3.346 1.00 10.00 N ATOM 186 CA ARG A 12 13.756 5.447 3.934 1.00 10.00 C ATOM 187 C ARG A 12 14.402 4.061 3.894 1.00 10.00 C ATOM 188 O ARG A 12 15.578 3.945 3.554 1.00 10.00 O ATOM 189 CB ARG A 12 13.699 6.032 5.347 1.00 10.00 C ATOM 190 CG ARG A 12 13.509 7.548 5.229 1.00 10.00 C ATOM 191 CD ARG A 12 12.886 8.131 6.501 1.00 10.00 C ATOM 192 NE ARG A 12 12.701 9.585 6.391 1.00 10.00 N ATOM 193 CZ ARG A 12 11.803 10.196 5.605 1.00 10.00 C ATOM 194 NH1 ARG A 12 10.966 9.487 4.837 1.00 10.00 N ATOM 195 NH2 ARG A 12 11.749 11.532 5.587 1.00 10.00 N ATOM 0 H ARG A 12 11.676 5.683 3.997 1.00 10.00 H new ATOM 0 HA ARG A 12 14.399 6.092 3.335 1.00 10.00 H new ATOM 0 HB2 ARG A 12 12.877 5.588 5.909 1.00 10.00 H new ATOM 0 HB3 ARG A 12 14.616 5.805 5.890 1.00 10.00 H new ATOM 0 HG2 ARG A 12 14.472 8.024 5.042 1.00 10.00 H new ATOM 0 HG3 ARG A 12 12.871 7.771 4.374 1.00 10.00 H new ATOM 0 HD2 ARG A 12 11.924 7.654 6.688 1.00 10.00 H new ATOM 0 HD3 ARG A 12 13.524 7.908 7.356 1.00 10.00 H new ATOM 0 HE ARG A 12 13.306 10.178 6.959 1.00 10.00 H new ATOM 0 HH11 ARG A 12 11.006 8.468 4.845 1.00 10.00 H new ATOM 0 HH12 ARG A 12 10.288 9.966 4.244 1.00 10.00 H new ATOM 0 HH21 ARG A 12 12.387 12.076 6.168 1.00 10.00 H new ATOM 0 HH22 ARG A 12 11.070 12.007 4.993 1.00 10.00 H new ATOM 209 N MET A 13 13.647 3.004 4.200 1.00 10.00 N ATOM 210 CA MET A 13 14.129 1.637 4.036 1.00 10.00 C ATOM 211 C MET A 13 14.582 1.409 2.589 1.00 10.00 C ATOM 212 O MET A 13 15.683 0.917 2.352 1.00 10.00 O ATOM 213 CB MET A 13 13.046 0.636 4.456 1.00 10.00 C ATOM 214 CG MET A 13 12.821 0.642 5.972 1.00 10.00 C ATOM 215 SD MET A 13 11.374 -0.302 6.514 1.00 10.00 S ATOM 216 CE MET A 13 11.588 -0.205 8.306 1.00 10.00 C ATOM 0 H MET A 13 12.697 3.072 4.564 1.00 10.00 H new ATOM 0 HA MET A 13 14.991 1.479 4.684 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.112 0.878 3.949 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.333 -0.365 4.135 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.708 0.238 6.461 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.714 1.674 6.308 1.00 10.00 H new ATOM 0 HE1 MET A 13 10.766 -0.724 8.799 1.00 10.00 H new ATOM 0 HE2 MET A 13 12.532 -0.672 8.586 1.00 10.00 H new ATOM 0 HE3 MET A 13 11.595 0.840 8.616 1.00 10.00 H new ATOM 226 N GLN A 14 13.752 1.797 1.616 1.00 10.00 N ATOM 227 CA GLN A 14 14.089 1.703 0.203 1.00 10.00 C ATOM 228 C GLN A 14 15.375 2.482 -0.100 1.00 10.00 C ATOM 229 O GLN A 14 16.269 1.952 -0.755 1.00 10.00 O ATOM 230 CB GLN A 14 12.902 2.175 -0.649 1.00 10.00 C ATOM 231 CG GLN A 14 13.152 1.982 -2.150 1.00 10.00 C ATOM 232 CD GLN A 14 11.954 2.436 -2.976 1.00 10.00 C ATOM 233 OE1 GLN A 14 11.346 1.646 -3.690 1.00 10.00 O ATOM 234 NE2 GLN A 14 11.602 3.717 -2.892 1.00 10.00 N ATOM 0 H GLN A 14 12.826 2.186 1.793 1.00 10.00 H new ATOM 0 HA GLN A 14 14.285 0.662 -0.055 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.007 1.625 -0.358 1.00 10.00 H new ATOM 0 HB3 GLN A 14 12.709 3.229 -0.447 1.00 10.00 H new ATOM 0 HG2 GLN A 14 14.036 2.545 -2.449 1.00 10.00 H new ATOM 0 HG3 GLN A 14 13.359 0.931 -2.354 1.00 10.00 H new ATOM 0 HE21 GLN A 14 12.126 4.352 -2.290 1.00 10.00 H new ATOM 0 HE22 GLN A 14 10.808 4.064 -3.430 1.00 10.00 H new ATOM 243 N GLU A 15 15.486 3.728 0.370 1.00 10.00 N ATOM 244 CA GLU A 15 16.685 4.537 0.193 1.00 10.00 C ATOM 245 C GLU A 15 17.904 3.781 0.728 1.00 10.00 C ATOM 246 O GLU A 15 18.907 3.652 0.031 1.00 10.00 O ATOM 247 CB GLU A 15 16.527 5.893 0.896 1.00 10.00 C ATOM 248 CG GLU A 15 15.485 6.798 0.219 1.00 10.00 C ATOM 249 CD GLU A 15 15.026 7.923 1.147 1.00 10.00 C ATOM 250 OE1 GLU A 15 15.912 8.523 1.794 1.00 10.00 O ATOM 251 OE2 GLU A 15 13.799 8.162 1.202 1.00 10.00 O ATOM 0 H GLU A 15 14.743 4.201 0.884 1.00 10.00 H new ATOM 0 HA GLU A 15 16.833 4.727 -0.870 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.238 5.727 1.934 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.490 6.404 0.911 1.00 10.00 H new ATOM 0 HG2 GLU A 15 15.910 7.226 -0.689 1.00 10.00 H new ATOM 0 HG3 GLU A 15 14.625 6.200 -0.082 1.00 10.00 H new ATOM 258 N LYS A 16 17.819 3.269 1.958 1.00 10.00 N ATOM 259 CA LYS A 16 18.915 2.536 2.572 1.00 10.00 C ATOM 260 C LYS A 16 19.251 1.276 1.767 1.00 10.00 C ATOM 261 O LYS A 16 20.424 0.968 1.567 1.00 10.00 O ATOM 262 CB LYS A 16 18.590 2.242 4.043 1.00 10.00 C ATOM 263 CG LYS A 16 19.742 1.574 4.814 1.00 10.00 C ATOM 264 CD LYS A 16 21.106 2.277 4.690 1.00 10.00 C ATOM 265 CE LYS A 16 21.071 3.749 5.119 1.00 10.00 C ATOM 266 NZ LYS A 16 22.388 4.389 4.949 1.00 10.00 N ATOM 0 H LYS A 16 16.992 3.353 2.549 1.00 10.00 H new ATOM 0 HA LYS A 16 19.815 3.151 2.559 1.00 10.00 H new ATOM 0 HB2 LYS A 16 18.326 3.175 4.540 1.00 10.00 H new ATOM 0 HB3 LYS A 16 17.713 1.597 4.089 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.471 1.524 5.869 1.00 10.00 H new ATOM 0 HG3 LYS A 16 19.847 0.548 4.462 1.00 10.00 H new ATOM 0 HD2 LYS A 16 21.837 1.746 5.299 1.00 10.00 H new ATOM 0 HD3 LYS A 16 21.446 2.215 3.656 1.00 10.00 H new ATOM 0 HE2 LYS A 16 20.326 4.284 4.530 1.00 10.00 H new ATOM 0 HE3 LYS A 16 20.763 3.819 6.162 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 22.369 5.339 5.371 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 23.116 3.815 5.420 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 22.609 4.465 3.936 1.00 10.00 H new ATOM 280 N GLU A 17 18.243 0.557 1.270 1.00 10.00 N ATOM 281 CA GLU A 17 18.476 -0.572 0.383 1.00 10.00 C ATOM 282 C GLU A 17 19.275 -0.105 -0.839 1.00 10.00 C ATOM 283 O GLU A 17 20.347 -0.637 -1.121 1.00 10.00 O ATOM 284 CB GLU A 17 17.141 -1.236 0.007 1.00 10.00 C ATOM 285 CG GLU A 17 17.320 -2.488 -0.864 1.00 10.00 C ATOM 286 CD GLU A 17 18.151 -3.564 -0.170 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.605 -4.184 0.767 1.00 10.00 O ATOM 288 OE2 GLU A 17 19.318 -3.735 -0.583 1.00 10.00 O ATOM 0 H GLU A 17 17.260 0.740 1.470 1.00 10.00 H new ATOM 0 HA GLU A 17 19.070 -1.333 0.889 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.607 -1.507 0.918 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.520 -0.515 -0.525 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.341 -2.895 -1.116 1.00 10.00 H new ATOM 0 HG3 GLU A 17 17.801 -2.210 -1.802 1.00 10.00 H new ATOM 295 N ARG A 18 18.784 0.912 -1.551 1.00 10.00 N ATOM 296 CA ARG A 18 19.467 1.448 -2.723 1.00 10.00 C ATOM 297 C ARG A 18 20.868 1.968 -2.388 1.00 10.00 C ATOM 298 O ARG A 18 21.760 1.874 -3.226 1.00 10.00 O ATOM 299 CB ARG A 18 18.621 2.525 -3.412 1.00 10.00 C ATOM 300 CG ARG A 18 17.303 1.997 -4.002 1.00 10.00 C ATOM 301 CD ARG A 18 17.476 0.827 -4.985 1.00 10.00 C ATOM 302 NE ARG A 18 18.511 1.084 -5.998 1.00 10.00 N ATOM 303 CZ ARG A 18 18.354 1.837 -7.097 1.00 10.00 C ATOM 304 NH1 ARG A 18 17.207 2.490 -7.314 1.00 10.00 N ATOM 305 NH2 ARG A 18 19.352 1.932 -7.982 1.00 10.00 N ATOM 0 H ARG A 18 17.906 1.383 -1.330 1.00 10.00 H new ATOM 0 HA ARG A 18 19.596 0.623 -3.424 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.396 3.312 -2.693 1.00 10.00 H new ATOM 0 HB3 ARG A 18 19.208 2.980 -4.209 1.00 10.00 H new ATOM 0 HG2 ARG A 18 16.655 1.678 -3.186 1.00 10.00 H new ATOM 0 HG3 ARG A 18 16.794 2.814 -4.513 1.00 10.00 H new ATOM 0 HD2 ARG A 18 17.734 -0.074 -4.429 1.00 10.00 H new ATOM 0 HD3 ARG A 18 16.526 0.633 -5.483 1.00 10.00 H new ATOM 0 HE ARG A 18 19.424 0.654 -5.853 1.00 10.00 H new ATOM 0 HH11 ARG A 18 16.444 2.417 -6.641 1.00 10.00 H new ATOM 0 HH12 ARG A 18 17.096 3.061 -8.152 1.00 10.00 H new ATOM 0 HH21 ARG A 18 20.227 1.433 -7.820 1.00 10.00 H new ATOM 0 HH22 ARG A 18 19.238 2.503 -8.819 1.00 10.00 H new ATOM 319 N ASN A 19 21.094 2.472 -1.172 1.00 10.00 N ATOM 320 CA ASN A 19 22.428 2.845 -0.704 1.00 10.00 C ATOM 321 C ASN A 19 23.404 1.675 -0.871 1.00 10.00 C ATOM 322 O ASN A 19 24.577 1.905 -1.158 1.00 10.00 O ATOM 323 CB ASN A 19 22.373 3.294 0.765 1.00 10.00 C ATOM 324 CG ASN A 19 23.571 4.106 1.262 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.434 4.836 2.239 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.749 4.000 0.654 1.00 10.00 N ATOM 0 H ASN A 19 20.357 2.632 -0.486 1.00 10.00 H new ATOM 0 HA ASN A 19 22.785 3.679 -1.308 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.471 3.889 0.909 1.00 10.00 H new ATOM 0 HB3 ASN A 19 22.274 2.408 1.392 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.550 4.529 0.999 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.851 3.390 -0.157 1.00 10.00 H new ATOM 333 N LYS A 20 22.936 0.438 -0.678 1.00 10.00 N ATOM 334 CA LYS A 20 23.742 -0.759 -0.873 1.00 10.00 C ATOM 335 C LYS A 20 23.660 -1.218 -2.331 1.00 10.00 C ATOM 336 O LYS A 20 24.687 -1.400 -2.982 1.00 10.00 O ATOM 337 CB LYS A 20 23.282 -1.866 0.090 1.00 10.00 C ATOM 338 CG LYS A 20 23.253 -1.429 1.562 1.00 10.00 C ATOM 339 CD LYS A 20 24.570 -0.863 2.124 1.00 10.00 C ATOM 340 CE LYS A 20 25.720 -1.880 2.184 1.00 10.00 C ATOM 341 NZ LYS A 20 26.439 -2.005 0.903 1.00 10.00 N ATOM 0 H LYS A 20 21.980 0.244 -0.380 1.00 10.00 H new ATOM 0 HA LYS A 20 24.785 -0.531 -0.652 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.285 -2.198 -0.201 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.946 -2.724 -0.012 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.476 -0.674 1.681 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.960 -2.286 2.169 1.00 10.00 H new ATOM 0 HD2 LYS A 20 24.880 -0.017 1.510 1.00 10.00 H new ATOM 0 HD3 LYS A 20 24.388 -0.478 3.127 1.00 10.00 H new ATOM 0 HE2 LYS A 20 26.423 -1.582 2.962 1.00 10.00 H new ATOM 0 HE3 LYS A 20 25.323 -2.854 2.469 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 27.408 -2.340 1.080 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 25.944 -2.685 0.292 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 26.474 -1.078 0.432 1.00 10.00 H new ATOM 355 N GLY A 21 22.437 -1.408 -2.835 1.00 10.00 N ATOM 356 CA GLY A 21 22.167 -1.943 -4.164 1.00 10.00 C ATOM 357 C GLY A 21 22.845 -1.133 -5.268 1.00 10.00 C ATOM 358 O GLY A 21 23.447 -1.703 -6.174 1.00 10.00 O ATOM 0 H GLY A 21 21.589 -1.187 -2.313 1.00 10.00 H new ATOM 0 HA2 GLY A 21 22.510 -2.977 -4.213 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.091 -1.956 -4.336 1.00 10.00 H new ATOM 362 N GLN A 22 22.740 0.197 -5.189 1.00 10.00 N ATOM 363 CA GLN A 22 23.385 1.139 -6.094 1.00 10.00 C ATOM 364 C GLN A 22 23.065 0.805 -7.557 1.00 10.00 C ATOM 365 O GLN A 22 21.851 0.699 -7.848 1.00 10.00 O ATOM 366 CB GLN A 22 24.890 1.203 -5.783 1.00 10.00 C ATOM 367 CG GLN A 22 25.129 1.736 -4.362 1.00 10.00 C ATOM 368 CD GLN A 22 26.567 1.506 -3.915 1.00 10.00 C ATOM 369 OE1 GLN A 22 27.395 2.410 -3.966 1.00 10.00 O ATOM 370 NE2 GLN A 22 26.881 0.291 -3.479 1.00 10.00 N ATOM 371 OXT GLN A 22 24.016 0.694 -8.359 1.00 10.00 O ATOM 0 H GLN A 22 22.184 0.657 -4.468 1.00 10.00 H new ATOM 0 HA GLN A 22 22.986 2.141 -5.936 1.00 10.00 H new ATOM 0 HB2 GLN A 22 25.330 0.211 -5.883 1.00 10.00 H new ATOM 0 HB3 GLN A 22 25.389 1.847 -6.507 1.00 10.00 H new ATOM 0 HG2 GLN A 22 24.902 2.802 -4.329 1.00 10.00 H new ATOM 0 HG3 GLN A 22 24.448 1.244 -3.668 1.00 10.00 H new ATOM 0 HE21 GLN A 22 26.170 -0.440 -3.449 1.00 10.00 H new ATOM 0 HE22 GLN A 22 27.833 0.089 -3.175 1.00 10.00 H new TER 380 GLN A 22