USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 162 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 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 151:sc= 0.0929 (180deg=0) USER MOD Single : A 3 SER OG : rot 112:sc= 0.095 USER MOD Single : A 4 GLN : amide:sc= -0.369 X(o=-0.37,f=0) USER MOD Single : A 12 GLN : amide:sc= 0.726 K(o=0.73,f=-1.3) USER MOD Single : A 13 THR OG1 : rot -150:sc= -0.223 USER MOD Single : A 14 TYR OH : rot 135:sc= 1.2 USER MOD Single : A 18 SER OG : rot 93:sc= 1.85 USER MOD Single : A 21 ASN : amide:sc= 0.977 K(o=0.98,f=-0.15) USER MOD Single : A 22 GLN : amide:sc= 1.04 K(o=1,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.577 0.580 -0.058 1.00 0.00 N ATOM 2 CA GLY A 1 1.508 0.772 -1.183 1.00 0.00 C ATOM 3 C GLY A 1 2.993 0.678 -0.805 1.00 0.00 C ATOM 4 O GLY A 1 3.779 0.149 -1.584 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.299 1.111 -0.238 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.293 0.025 -1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.321 1.748 -1.630 1.00 0.00 H new ATOM 8 N LEU A 2 3.371 1.184 0.377 1.00 0.00 N ATOM 9 CA LEU A 2 4.699 1.219 1.017 1.00 0.00 C ATOM 10 C LEU A 2 5.910 1.465 0.083 1.00 0.00 C ATOM 11 O LEU A 2 6.392 2.594 -0.016 1.00 0.00 O ATOM 12 CB LEU A 2 4.844 -0.006 1.950 1.00 0.00 C ATOM 13 CG LEU A 2 5.566 0.284 3.278 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.535 -0.970 4.153 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.032 0.680 3.086 1.00 0.00 C ATOM 0 H LEU A 2 2.677 1.629 0.977 1.00 0.00 H new ATOM 0 HA LEU A 2 4.734 2.128 1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.851 -0.399 2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.387 -0.788 1.420 1.00 0.00 H new ATOM 0 HG LEU A 2 5.043 1.120 3.742 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.045 -0.769 5.095 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.500 -1.249 4.353 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.037 -1.787 3.635 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.487 0.872 4.058 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.566 -0.130 2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.089 1.581 2.475 1.00 0.00 H new ATOM 27 N SER A 3 6.446 0.429 -0.568 1.00 0.00 N ATOM 28 CA SER A 3 7.577 0.509 -1.504 1.00 0.00 C ATOM 29 C SER A 3 7.432 -0.479 -2.671 1.00 0.00 C ATOM 30 O SER A 3 7.073 -0.052 -3.764 1.00 0.00 O ATOM 31 CB SER A 3 8.909 0.353 -0.760 1.00 0.00 C ATOM 32 OG SER A 3 8.923 -0.809 0.048 1.00 0.00 O ATOM 0 H SER A 3 6.094 -0.522 -0.456 1.00 0.00 H new ATOM 0 HA SER A 3 7.571 1.502 -1.954 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.725 0.305 -1.481 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.084 1.231 -0.138 1.00 0.00 H new ATOM 0 HG SER A 3 9.561 -1.456 -0.320 1.00 0.00 H new ATOM 38 N GLN A 4 7.703 -1.771 -2.458 1.00 0.00 N ATOM 39 CA GLN A 4 7.361 -2.865 -3.374 1.00 0.00 C ATOM 40 C GLN A 4 7.270 -4.229 -2.656 1.00 0.00 C ATOM 41 O GLN A 4 7.699 -4.367 -1.508 1.00 0.00 O ATOM 42 CB GLN A 4 8.371 -2.917 -4.538 1.00 0.00 C ATOM 43 CG GLN A 4 9.807 -3.303 -4.137 1.00 0.00 C ATOM 44 CD GLN A 4 10.735 -3.446 -5.342 1.00 0.00 C ATOM 45 OE1 GLN A 4 11.882 -3.031 -5.339 1.00 0.00 O ATOM 46 NE2 GLN A 4 10.303 -4.067 -6.420 1.00 0.00 N ATOM 0 H GLN A 4 8.181 -2.095 -1.617 1.00 0.00 H new ATOM 0 HA GLN A 4 6.368 -2.660 -3.774 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.012 -3.632 -5.279 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.395 -1.941 -5.022 1.00 0.00 H new ATOM 0 HG2 GLN A 4 10.208 -2.546 -3.462 1.00 0.00 H new ATOM 0 HG3 GLN A 4 9.786 -4.243 -3.586 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.349 -4.426 -6.454 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.923 -4.189 -7.221 1.00 0.00 H new ATOM 55 N GLY A 5 6.789 -5.255 -3.363 1.00 0.00 N ATOM 56 CA GLY A 5 6.744 -6.658 -2.926 1.00 0.00 C ATOM 57 C GLY A 5 6.130 -7.649 -3.933 1.00 0.00 C ATOM 58 O GLY A 5 6.346 -8.851 -3.798 1.00 0.00 O ATOM 0 H GLY A 5 6.402 -5.127 -4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.760 -6.982 -2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.176 -6.713 -1.997 1.00 0.00 H new ATOM 62 N VAL A 6 5.419 -7.164 -4.957 1.00 0.00 N ATOM 63 CA VAL A 6 4.382 -7.867 -5.740 1.00 0.00 C ATOM 64 C VAL A 6 3.219 -8.317 -4.832 1.00 0.00 C ATOM 65 O VAL A 6 2.750 -9.453 -4.889 1.00 0.00 O ATOM 66 CB VAL A 6 4.958 -8.978 -6.653 1.00 0.00 C ATOM 67 CG1 VAL A 6 3.978 -9.331 -7.785 1.00 0.00 C ATOM 68 CG2 VAL A 6 6.265 -8.556 -7.348 1.00 0.00 C ATOM 0 H VAL A 6 5.557 -6.209 -5.287 1.00 0.00 H new ATOM 0 HA VAL A 6 3.955 -7.155 -6.447 1.00 0.00 H new ATOM 0 HB VAL A 6 5.135 -9.824 -5.989 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.410 -10.113 -8.409 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.040 -9.684 -7.357 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.789 -8.446 -8.392 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.624 -9.372 -7.975 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.081 -7.678 -7.966 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.017 -8.319 -6.596 1.00 0.00 H new ATOM 78 N GLU A 7 2.772 -7.414 -3.954 1.00 0.00 N ATOM 79 CA GLU A 7 1.864 -7.685 -2.823 1.00 0.00 C ATOM 80 C GLU A 7 0.786 -6.579 -2.645 1.00 0.00 C ATOM 81 O GLU A 7 0.880 -5.535 -3.287 1.00 0.00 O ATOM 82 CB GLU A 7 2.736 -7.895 -1.567 1.00 0.00 C ATOM 83 CG GLU A 7 3.459 -9.251 -1.594 1.00 0.00 C ATOM 84 CD GLU A 7 4.237 -9.520 -0.306 1.00 0.00 C ATOM 85 OE1 GLU A 7 4.980 -8.641 0.185 1.00 0.00 O ATOM 86 OE2 GLU A 7 4.088 -10.621 0.280 1.00 0.00 O ATOM 0 H GLU A 7 3.041 -6.432 -4.010 1.00 0.00 H new ATOM 0 HA GLU A 7 1.285 -8.588 -3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.471 -7.093 -1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.111 -7.834 -0.676 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.729 -10.046 -1.748 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.144 -9.278 -2.442 1.00 0.00 H new ATOM 93 N PRO A 8 -0.298 -6.794 -1.868 1.00 0.00 N ATOM 94 CA PRO A 8 -1.451 -5.883 -1.848 1.00 0.00 C ATOM 95 C PRO A 8 -1.341 -4.704 -0.858 1.00 0.00 C ATOM 96 O PRO A 8 -1.456 -4.884 0.357 1.00 0.00 O ATOM 97 CB PRO A 8 -2.644 -6.781 -1.505 1.00 0.00 C ATOM 98 CG PRO A 8 -2.030 -7.840 -0.589 1.00 0.00 C ATOM 99 CD PRO A 8 -0.629 -8.031 -1.168 1.00 0.00 C ATOM 0 HA PRO A 8 -1.538 -5.382 -2.812 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.436 -6.225 -1.004 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.083 -7.226 -2.398 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.995 -7.505 0.448 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.602 -8.767 -0.605 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.093 -8.234 -0.377 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.603 -8.881 -1.850 1.00 0.00 H new ATOM 107 N ASP A 9 -1.255 -3.473 -1.374 1.00 0.00 N ATOM 108 CA ASP A 9 -1.710 -2.293 -0.621 1.00 0.00 C ATOM 109 C ASP A 9 -3.250 -2.167 -0.607 1.00 0.00 C ATOM 110 O ASP A 9 -3.962 -2.842 -1.350 1.00 0.00 O ATOM 111 CB ASP A 9 -1.093 -0.983 -1.160 1.00 0.00 C ATOM 112 CG ASP A 9 -0.562 -0.127 0.001 1.00 0.00 C ATOM 113 OD1 ASP A 9 -1.420 0.203 0.859 1.00 0.00 O ATOM 0 H ASP A 9 -0.879 -3.266 -2.299 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.364 -2.446 0.401 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.283 -1.212 -1.852 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.842 -0.424 -1.720 1.00 0.00 H new ATOM 118 N ILE A 10 -3.758 -1.234 0.206 1.00 0.00 N ATOM 119 CA ILE A 10 -5.132 -0.698 0.149 1.00 0.00 C ATOM 120 C ILE A 10 -5.156 0.834 0.400 1.00 0.00 C ATOM 121 O ILE A 10 -6.207 1.464 0.297 1.00 0.00 O ATOM 122 CB ILE A 10 -6.111 -1.459 1.098 1.00 0.00 C ATOM 123 CG1 ILE A 10 -5.798 -2.969 1.284 1.00 0.00 C ATOM 124 CG2 ILE A 10 -7.558 -1.341 0.567 1.00 0.00 C ATOM 125 CD1 ILE A 10 -6.685 -3.693 2.308 1.00 0.00 C ATOM 0 H ILE A 10 -3.206 -0.812 0.952 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.494 -0.869 -0.865 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.985 -0.982 2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.900 -3.468 0.320 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.757 -3.074 1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.235 -1.874 1.234 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.845 -0.290 0.523 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.616 -1.775 -0.431 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.391 -4.741 2.368 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.567 -3.227 3.286 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.728 -3.626 1.998 1.00 0.00 H new ATOM 137 N GLY A 11 -4.012 1.471 0.696 1.00 0.00 N ATOM 138 CA GLY A 11 -3.918 2.920 0.940 1.00 0.00 C ATOM 139 C GLY A 11 -2.844 3.381 1.935 1.00 0.00 C ATOM 140 O GLY A 11 -2.826 4.555 2.296 1.00 0.00 O ATOM 0 H GLY A 11 -3.116 0.990 0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.734 3.415 -0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.887 3.269 1.298 1.00 0.00 H new ATOM 144 N GLN A 12 -1.943 2.502 2.388 1.00 0.00 N ATOM 145 CA GLN A 12 -0.848 2.800 3.331 1.00 0.00 C ATOM 146 C GLN A 12 0.140 3.854 2.798 1.00 0.00 C ATOM 147 O GLN A 12 0.831 4.521 3.567 1.00 0.00 O ATOM 148 CB GLN A 12 -0.135 1.466 3.618 1.00 0.00 C ATOM 149 CG GLN A 12 1.049 1.477 4.603 1.00 0.00 C ATOM 150 CD GLN A 12 1.668 0.082 4.738 1.00 0.00 C ATOM 151 OE1 GLN A 12 1.790 -0.671 3.779 1.00 0.00 O ATOM 152 NE2 GLN A 12 2.055 -0.340 5.912 1.00 0.00 N ATOM 0 H GLN A 12 -1.953 1.524 2.099 1.00 0.00 H new ATOM 0 HA GLN A 12 -1.261 3.237 4.240 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.878 0.765 3.997 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.224 1.068 2.669 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.806 2.182 4.259 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.711 1.824 5.579 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.965 0.266 6.727 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.448 -1.276 6.014 1.00 0.00 H new ATOM 161 N THR A 13 0.248 4.000 1.474 1.00 0.00 N ATOM 162 CA THR A 13 1.070 5.038 0.811 1.00 0.00 C ATOM 163 C THR A 13 0.628 5.238 -0.638 1.00 0.00 C ATOM 164 O THR A 13 0.481 6.361 -1.112 1.00 0.00 O ATOM 165 CB THR A 13 2.575 4.684 0.800 1.00 0.00 C ATOM 166 OG1 THR A 13 2.956 3.925 1.924 1.00 0.00 O ATOM 167 CG2 THR A 13 3.439 5.942 0.815 1.00 0.00 C ATOM 0 H THR A 13 -0.239 3.393 0.814 1.00 0.00 H new ATOM 0 HA THR A 13 0.923 5.950 1.390 1.00 0.00 H new ATOM 0 HB THR A 13 2.728 4.108 -0.113 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.891 4.116 2.146 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.492 5.660 0.807 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.218 6.546 -0.065 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.225 6.520 1.714 1.00 0.00 H new ATOM 175 N TYR A 14 0.391 4.112 -1.309 1.00 0.00 N ATOM 176 CA TYR A 14 -0.180 3.923 -2.645 1.00 0.00 C ATOM 177 C TYR A 14 -1.273 2.834 -2.520 1.00 0.00 C ATOM 178 O TYR A 14 -1.637 2.474 -1.396 1.00 0.00 O ATOM 179 CB TYR A 14 0.922 3.580 -3.683 1.00 0.00 C ATOM 180 CG TYR A 14 2.363 3.919 -3.322 1.00 0.00 C ATOM 181 CD1 TYR A 14 2.752 5.245 -3.045 1.00 0.00 C ATOM 182 CD2 TYR A 14 3.313 2.883 -3.222 1.00 0.00 C ATOM 183 CE1 TYR A 14 4.049 5.515 -2.565 1.00 0.00 C ATOM 184 CE2 TYR A 14 4.604 3.146 -2.733 1.00 0.00 C ATOM 185 CZ TYR A 14 4.963 4.459 -2.368 1.00 0.00 C ATOM 186 OH TYR A 14 6.166 4.699 -1.784 1.00 0.00 O ATOM 0 H TYR A 14 0.618 3.212 -0.886 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.634 4.841 -3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.870 2.511 -3.887 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.679 4.094 -4.613 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.055 6.055 -3.201 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.047 1.880 -3.523 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.343 6.531 -2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.320 2.343 -2.637 1.00 0.00 H new ATOM 0 HH TYR A 14 6.347 4.009 -1.112 1.00 0.00 H new ATOM 196 N PHE A 15 -1.794 2.293 -3.621 1.00 0.00 N ATOM 197 CA PHE A 15 -2.953 1.385 -3.644 1.00 0.00 C ATOM 198 C PHE A 15 -2.679 0.008 -4.279 1.00 0.00 C ATOM 199 O PHE A 15 -3.572 -0.833 -4.296 1.00 0.00 O ATOM 200 CB PHE A 15 -4.117 2.108 -4.337 1.00 0.00 C ATOM 201 CG PHE A 15 -4.526 3.388 -3.632 1.00 0.00 C ATOM 202 CD1 PHE A 15 -5.359 3.329 -2.500 1.00 0.00 C ATOM 203 CD2 PHE A 15 -4.019 4.630 -4.062 1.00 0.00 C ATOM 204 CE1 PHE A 15 -5.681 4.503 -1.796 1.00 0.00 C ATOM 205 CE2 PHE A 15 -4.338 5.804 -3.356 1.00 0.00 C ATOM 206 CZ PHE A 15 -5.167 5.740 -2.221 1.00 0.00 C ATOM 0 H PHE A 15 -1.415 2.476 -4.550 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.205 1.149 -2.610 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.833 2.340 -5.363 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.975 1.438 -4.387 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.753 2.379 -2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.385 4.681 -4.935 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.323 4.454 -0.929 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.946 6.755 -3.685 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.408 6.641 -1.677 1.00 0.00 H new ATOM 216 N GLU A 16 -1.466 -0.242 -4.784 1.00 0.00 N ATOM 217 CA GLU A 16 -1.173 -1.370 -5.682 1.00 0.00 C ATOM 218 C GLU A 16 0.116 -2.172 -5.386 1.00 0.00 C ATOM 219 O GLU A 16 0.470 -3.029 -6.193 1.00 0.00 O ATOM 220 CB GLU A 16 -1.243 -0.881 -7.149 1.00 0.00 C ATOM 221 CG GLU A 16 -0.263 0.241 -7.540 1.00 0.00 C ATOM 222 CD GLU A 16 -0.772 1.632 -7.131 1.00 0.00 C ATOM 223 OE1 GLU A 16 -1.519 2.252 -7.918 1.00 0.00 O ATOM 224 OE2 GLU A 16 -0.442 2.065 -6.002 1.00 0.00 O ATOM 0 H GLU A 16 -0.651 0.337 -4.580 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.948 -2.112 -5.490 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.065 -1.734 -7.803 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.257 -0.534 -7.346 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.702 0.057 -7.068 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.101 0.219 -8.618 1.00 0.00 H new ATOM 231 N GLU A 17 0.811 -1.945 -4.259 1.00 0.00 N ATOM 232 CA GLU A 17 2.030 -2.704 -3.892 1.00 0.00 C ATOM 233 C GLU A 17 2.253 -2.942 -2.374 1.00 0.00 C ATOM 234 O GLU A 17 1.786 -2.187 -1.524 1.00 0.00 O ATOM 235 CB GLU A 17 3.276 -2.008 -4.495 1.00 0.00 C ATOM 236 CG GLU A 17 3.878 -2.737 -5.711 1.00 0.00 C ATOM 237 CD GLU A 17 4.577 -4.053 -5.339 1.00 0.00 C ATOM 238 OE1 GLU A 17 4.081 -4.808 -4.475 1.00 0.00 O ATOM 239 OE2 GLU A 17 5.686 -4.338 -5.843 1.00 0.00 O ATOM 0 H GLU A 17 0.549 -1.234 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 17 1.876 -3.698 -4.311 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.005 -0.994 -4.790 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.040 -1.921 -3.722 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.087 -2.944 -6.431 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.594 -2.079 -6.204 1.00 0.00 H new ATOM 246 N SER A 18 3.095 -3.924 -2.038 1.00 0.00 N ATOM 247 CA SER A 18 3.791 -4.175 -0.760 1.00 0.00 C ATOM 248 C SER A 18 3.052 -5.040 0.279 1.00 0.00 C ATOM 249 O SER A 18 1.871 -5.353 0.189 1.00 0.00 O ATOM 250 CB SER A 18 4.265 -2.883 -0.077 1.00 0.00 C ATOM 251 OG SER A 18 5.070 -2.115 -0.939 1.00 0.00 O ATOM 0 H SER A 18 3.335 -4.641 -2.723 1.00 0.00 H new ATOM 0 HA SER A 18 4.641 -4.770 -1.095 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.401 -2.297 0.236 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.826 -3.130 0.824 1.00 0.00 H new ATOM 0 HG SER A 18 4.513 -1.462 -1.412 1.00 0.00 H new ATOM 257 N ARG A 19 3.816 -5.403 1.317 1.00 0.00 N ATOM 258 CA ARG A 19 3.603 -6.371 2.407 1.00 0.00 C ATOM 259 C ARG A 19 2.175 -6.614 2.917 1.00 0.00 C ATOM 260 O ARG A 19 1.854 -7.783 3.144 1.00 0.00 O ATOM 261 CB ARG A 19 4.606 -5.993 3.524 1.00 0.00 C ATOM 262 CG ARG A 19 4.503 -6.618 4.932 1.00 0.00 C ATOM 263 CD ARG A 19 4.374 -8.141 5.064 1.00 0.00 C ATOM 264 NE ARG A 19 5.268 -8.872 4.150 1.00 0.00 N ATOM 265 CZ ARG A 19 4.906 -9.662 3.155 1.00 0.00 C ATOM 266 NH1 ARG A 19 3.668 -9.927 2.863 1.00 0.00 N ATOM 267 NH2 ARG A 19 5.807 -10.198 2.393 1.00 0.00 N ATOM 0 H ARG A 19 4.729 -4.962 1.428 1.00 0.00 H new ATOM 0 HA ARG A 19 3.786 -7.361 1.989 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.603 -6.219 3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.550 -4.912 3.650 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.387 -6.313 5.492 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.641 -6.171 5.428 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.595 -8.432 6.091 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.342 -8.432 4.866 1.00 0.00 H new ATOM 0 HE ARG A 19 6.270 -8.756 4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.915 -9.517 3.415 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.449 -10.545 2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.795 -10.010 2.562 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.528 -10.808 1.625 1.00 0.00 H new ATOM 281 N ILE A 20 1.395 -5.581 3.249 1.00 0.00 N ATOM 282 CA ILE A 20 0.209 -5.748 4.123 1.00 0.00 C ATOM 283 C ILE A 20 -0.858 -4.641 4.058 1.00 0.00 C ATOM 284 O ILE A 20 -2.042 -4.945 4.208 1.00 0.00 O ATOM 285 CB ILE A 20 0.686 -5.967 5.587 1.00 0.00 C ATOM 286 CG1 ILE A 20 -0.471 -6.386 6.520 1.00 0.00 C ATOM 287 CG2 ILE A 20 1.478 -4.767 6.149 1.00 0.00 C ATOM 288 CD1 ILE A 20 -0.003 -6.897 7.888 1.00 0.00 C ATOM 0 H ILE A 20 1.554 -4.624 2.934 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.313 -6.621 3.732 1.00 0.00 H new ATOM 0 HB ILE A 20 1.386 -6.801 5.552 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.134 -5.534 6.667 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.057 -7.165 6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.783 -4.980 7.173 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.362 -4.595 5.535 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.848 -3.877 6.136 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.869 -7.173 8.489 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.636 -7.769 7.751 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.557 -6.113 8.397 1.00 0.00 H new ATOM 300 N ASN A 21 -0.462 -3.379 3.851 1.00 0.00 N ATOM 301 CA ASN A 21 -1.215 -2.166 4.214 1.00 0.00 C ATOM 302 C ASN A 21 -1.491 -2.022 5.735 1.00 0.00 C ATOM 303 O ASN A 21 -1.392 -2.984 6.483 1.00 0.00 O ATOM 304 CB ASN A 21 -2.457 -1.990 3.308 1.00 0.00 C ATOM 305 CG ASN A 21 -3.779 -2.029 4.052 1.00 0.00 C ATOM 306 OD1 ASN A 21 -4.458 -1.026 4.192 1.00 0.00 O ATOM 307 ND2 ASN A 21 -4.163 -3.162 4.580 1.00 0.00 N ATOM 0 H ASN A 21 0.430 -3.163 3.407 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.567 -1.314 4.010 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.377 -1.039 2.781 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.455 -2.775 2.551 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.033 -3.208 5.111 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.593 -3.999 4.461 1.00 0.00 H new ATOM 314 N GLN A 22 -1.867 -0.823 6.189 1.00 0.00 N ATOM 315 CA GLN A 22 -2.115 -0.414 7.590 1.00 0.00 C ATOM 316 C GLN A 22 -0.897 -0.399 8.540 1.00 0.00 C ATOM 317 O GLN A 22 -0.858 0.493 9.382 1.00 0.00 O ATOM 318 CB GLN A 22 -3.362 -1.124 8.174 1.00 0.00 C ATOM 319 CG GLN A 22 -3.127 -2.328 9.115 1.00 0.00 C ATOM 320 CD GLN A 22 -2.950 -1.924 10.578 1.00 0.00 C ATOM 321 OE1 GLN A 22 -3.863 -1.413 11.215 1.00 0.00 O ATOM 322 NE2 GLN A 22 -1.815 -2.174 11.185 1.00 0.00 N ATOM 0 H GLN A 22 -2.020 -0.048 5.544 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.337 0.651 7.523 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.947 -0.382 8.718 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.976 -1.465 7.340 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.970 -3.014 9.034 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.241 -2.871 8.785 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.044 -2.599 10.670 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.703 -1.943 12.172 1.00 0.00 H new ATOM 331 N ASP A 23 0.041 -1.343 8.365 1.00 0.00 N ATOM 332 CA ASP A 23 1.351 -1.618 9.015 1.00 0.00 C ATOM 333 C ASP A 23 1.419 -3.052 9.574 1.00 0.00 C ATOM 334 O ASP A 23 2.426 -3.735 9.278 1.00 0.00 O ATOM 335 CB ASP A 23 1.805 -0.570 10.067 1.00 0.00 C ATOM 336 CG ASP A 23 2.312 0.785 9.513 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.266 1.013 8.276 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.833 1.579 10.334 1.00 0.00 O ATOM 339 OXT ASP A 23 0.443 -3.473 10.239 1.00 0.00 O ATOM 0 H ASP A 23 -0.123 -2.050 7.648 1.00 0.00 H new ATOM 0 HA ASP A 23 2.078 -1.523 8.208 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.968 -0.374 10.737 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.599 -1.012 10.669 1.00 0.00 H new TER 344 ASP A 23