USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=6 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 Set 1.1: A 12 GLN : amide:sc= 0.247 X(o=0.25,f=-0.084) USER MOD Set 1.2: A 22 GLN :FLIP amide:sc= 0 F(o=-0.39,f=0.25) USER MOD Single : A 1 GLY N :NH3+ 158:sc= -0.819 (180deg=-1.04) USER MOD Single : A 3 SER OG : rot 10:sc= 0.374 USER MOD Single : A 4 GLN : amide:sc= 0.94 K(o=0.94,f=-0.0078) USER MOD Single : A 13 THR OG1 : rot -10:sc= 1.13 USER MOD Single : A 14 TYR OH : rot 133:sc= 0.685 USER MOD Single : A 18 SER OG : rot -116:sc= 1.14 USER MOD Single : A 21 ASN : amide:sc= 1.42 K(o=1.4,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.052 0.543 0.798 1.00 0.00 N ATOM 2 CA GLY A 1 3.004 0.343 -0.300 1.00 0.00 C ATOM 3 C GLY A 1 4.417 0.037 0.192 1.00 0.00 C ATOM 4 O GLY A 1 4.757 -1.120 0.414 1.00 0.00 O ATOM 0 H3 GLY A 1 1.239 1.095 0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.658 -0.476 -0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.027 1.237 -0.923 1.00 0.00 H new ATOM 8 N LEU A 2 5.242 1.072 0.398 1.00 0.00 N ATOM 9 CA LEU A 2 6.634 1.055 0.898 1.00 0.00 C ATOM 10 C LEU A 2 7.665 0.390 -0.043 1.00 0.00 C ATOM 11 O LEU A 2 8.824 0.805 -0.086 1.00 0.00 O ATOM 12 CB LEU A 2 6.667 0.480 2.332 1.00 0.00 C ATOM 13 CG LEU A 2 8.031 0.543 3.047 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.528 1.975 3.264 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.920 -0.123 4.419 1.00 0.00 C ATOM 0 H LEU A 2 4.933 2.025 0.205 1.00 0.00 H new ATOM 0 HA LEU A 2 6.966 2.093 0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.936 1.017 2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.345 -0.561 2.294 1.00 0.00 H new ATOM 0 HG LEU A 2 8.742 0.028 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.492 1.952 3.772 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.637 2.472 2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.809 2.521 3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.885 -0.078 4.924 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.173 0.398 5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.623 -1.165 4.295 1.00 0.00 H new ATOM 27 N SER A 3 7.267 -0.581 -0.857 1.00 0.00 N ATOM 28 CA SER A 3 8.036 -1.201 -1.949 1.00 0.00 C ATOM 29 C SER A 3 7.060 -1.622 -3.060 1.00 0.00 C ATOM 30 O SER A 3 6.019 -0.993 -3.185 1.00 0.00 O ATOM 31 CB SER A 3 8.866 -2.360 -1.380 1.00 0.00 C ATOM 32 OG SER A 3 9.892 -1.825 -0.565 1.00 0.00 O ATOM 0 H SER A 3 6.336 -0.989 -0.772 1.00 0.00 H new ATOM 0 HA SER A 3 8.744 -0.503 -2.397 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.232 -3.029 -0.799 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.295 -2.951 -2.189 1.00 0.00 H new ATOM 0 HG SER A 3 9.739 -0.866 -0.433 1.00 0.00 H new ATOM 38 N GLN A 4 7.384 -2.646 -3.856 1.00 0.00 N ATOM 39 CA GLN A 4 6.420 -3.477 -4.597 1.00 0.00 C ATOM 40 C GLN A 4 6.461 -4.913 -4.029 1.00 0.00 C ATOM 41 O GLN A 4 7.324 -5.211 -3.197 1.00 0.00 O ATOM 42 CB GLN A 4 6.738 -3.456 -6.105 1.00 0.00 C ATOM 43 CG GLN A 4 6.084 -2.289 -6.859 1.00 0.00 C ATOM 44 CD GLN A 4 6.623 -0.917 -6.468 1.00 0.00 C ATOM 45 OE1 GLN A 4 7.798 -0.614 -6.624 1.00 0.00 O ATOM 46 NE2 GLN A 4 5.788 -0.034 -5.977 1.00 0.00 N ATOM 0 H GLN A 4 8.351 -2.931 -4.009 1.00 0.00 H new ATOM 0 HA GLN A 4 5.413 -3.078 -4.475 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.818 -3.403 -6.238 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.408 -4.395 -6.550 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.231 -2.434 -7.929 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.009 -2.310 -6.679 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.807 -0.279 -5.844 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.119 0.898 -5.728 1.00 0.00 H new ATOM 55 N GLY A 5 5.563 -5.815 -4.444 1.00 0.00 N ATOM 56 CA GLY A 5 5.534 -7.186 -3.907 1.00 0.00 C ATOM 57 C GLY A 5 4.244 -8.004 -4.064 1.00 0.00 C ATOM 58 O GLY A 5 4.131 -9.031 -3.394 1.00 0.00 O ATOM 0 H GLY A 5 4.849 -5.624 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.341 -7.745 -4.380 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.765 -7.131 -2.843 1.00 0.00 H new ATOM 62 N VAL A 6 3.300 -7.592 -4.916 1.00 0.00 N ATOM 63 CA VAL A 6 2.018 -8.237 -5.301 1.00 0.00 C ATOM 64 C VAL A 6 0.964 -8.369 -4.186 1.00 0.00 C ATOM 65 O VAL A 6 -0.229 -8.225 -4.444 1.00 0.00 O ATOM 66 CB VAL A 6 2.260 -9.579 -6.031 1.00 0.00 C ATOM 67 CG1 VAL A 6 0.971 -10.182 -6.606 1.00 0.00 C ATOM 68 CG2 VAL A 6 3.236 -9.413 -7.208 1.00 0.00 C ATOM 0 H VAL A 6 3.417 -6.707 -5.410 1.00 0.00 H new ATOM 0 HA VAL A 6 1.563 -7.531 -5.996 1.00 0.00 H new ATOM 0 HB VAL A 6 2.672 -10.242 -5.270 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.201 -11.122 -7.107 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.263 -10.365 -5.798 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.532 -9.487 -7.322 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.383 -10.376 -7.698 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.825 -8.701 -7.924 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.193 -9.045 -6.838 1.00 0.00 H new ATOM 78 N GLU A 7 1.365 -8.620 -2.943 1.00 0.00 N ATOM 79 CA GLU A 7 0.489 -8.543 -1.766 1.00 0.00 C ATOM 80 C GLU A 7 0.167 -7.073 -1.397 1.00 0.00 C ATOM 81 O GLU A 7 0.849 -6.152 -1.858 1.00 0.00 O ATOM 82 CB GLU A 7 1.142 -9.350 -0.630 1.00 0.00 C ATOM 83 CG GLU A 7 0.782 -10.842 -0.760 1.00 0.00 C ATOM 84 CD GLU A 7 1.762 -11.728 0.013 1.00 0.00 C ATOM 85 OE1 GLU A 7 1.859 -11.606 1.251 1.00 0.00 O ATOM 86 OE2 GLU A 7 2.558 -12.453 -0.633 1.00 0.00 O ATOM 0 H GLU A 7 2.323 -8.887 -2.716 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.484 -8.988 -1.976 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.224 -9.226 -0.662 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.806 -8.970 0.335 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.229 -11.007 -0.388 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.785 -11.127 -1.812 1.00 0.00 H new ATOM 93 N PRO A 8 -0.908 -6.803 -0.629 1.00 0.00 N ATOM 94 CA PRO A 8 -1.532 -5.478 -0.626 1.00 0.00 C ATOM 95 C PRO A 8 -0.783 -4.397 0.170 1.00 0.00 C ATOM 96 O PRO A 8 0.003 -4.658 1.083 1.00 0.00 O ATOM 97 CB PRO A 8 -2.946 -5.700 -0.073 1.00 0.00 C ATOM 98 CG PRO A 8 -2.783 -6.922 0.825 1.00 0.00 C ATOM 99 CD PRO A 8 -1.768 -7.761 0.054 1.00 0.00 C ATOM 0 HA PRO A 8 -1.522 -5.077 -1.640 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.300 -4.834 0.486 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.666 -5.880 -0.871 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.418 -6.652 1.816 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.725 -7.452 0.965 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.191 -8.395 0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.264 -8.420 -0.658 1.00 0.00 H new ATOM 107 N ASP A 9 -1.113 -3.151 -0.164 1.00 0.00 N ATOM 108 CA ASP A 9 -0.843 -1.923 0.585 1.00 0.00 C ATOM 109 C ASP A 9 -1.876 -0.863 0.165 1.00 0.00 C ATOM 110 O ASP A 9 -1.611 -0.095 -0.754 1.00 0.00 O ATOM 111 CB ASP A 9 0.595 -1.438 0.306 1.00 0.00 C ATOM 112 CG ASP A 9 0.912 -0.118 1.030 1.00 0.00 C ATOM 113 OD1 ASP A 9 0.338 0.083 2.120 1.00 0.00 O ATOM 0 H ASP A 9 -1.614 -2.958 -1.031 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.927 -2.105 1.656 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.303 -2.204 0.623 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.730 -1.304 -0.767 1.00 0.00 H new ATOM 118 N ILE A 10 -3.081 -0.843 0.747 1.00 0.00 N ATOM 119 CA ILE A 10 -4.137 0.113 0.358 1.00 0.00 C ATOM 120 C ILE A 10 -3.866 1.490 1.001 1.00 0.00 C ATOM 121 O ILE A 10 -4.559 1.948 1.904 1.00 0.00 O ATOM 122 CB ILE A 10 -5.556 -0.464 0.620 1.00 0.00 C ATOM 123 CG1 ILE A 10 -5.756 -1.804 -0.141 1.00 0.00 C ATOM 124 CG2 ILE A 10 -6.653 0.511 0.134 1.00 0.00 C ATOM 125 CD1 ILE A 10 -6.959 -2.623 0.348 1.00 0.00 C ATOM 0 H ILE A 10 -3.355 -1.481 1.495 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.109 0.274 -0.720 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.639 -0.618 1.696 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.880 -1.592 -1.203 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.853 -2.406 -0.040 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.635 0.081 0.330 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.559 1.458 0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.539 0.682 -0.936 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.032 -3.543 -0.231 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.829 -2.867 1.402 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.872 -2.041 0.221 1.00 0.00 H new ATOM 137 N GLY A 11 -2.825 2.175 0.522 1.00 0.00 N ATOM 138 CA GLY A 11 -2.501 3.560 0.881 1.00 0.00 C ATOM 139 C GLY A 11 -1.667 3.738 2.152 1.00 0.00 C ATOM 140 O GLY A 11 -1.209 4.849 2.413 1.00 0.00 O ATOM 0 H GLY A 11 -2.166 1.772 -0.144 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.964 4.015 0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.433 4.113 0.999 1.00 0.00 H new ATOM 144 N GLN A 12 -1.418 2.675 2.926 1.00 0.00 N ATOM 145 CA GLN A 12 -0.684 2.714 4.202 1.00 0.00 C ATOM 146 C GLN A 12 0.804 3.110 4.047 1.00 0.00 C ATOM 147 O GLN A 12 1.490 3.390 5.029 1.00 0.00 O ATOM 148 CB GLN A 12 -0.874 1.358 4.915 1.00 0.00 C ATOM 149 CG GLN A 12 -0.602 1.364 6.427 1.00 0.00 C ATOM 150 CD GLN A 12 -1.557 2.255 7.215 1.00 0.00 C ATOM 151 OE1 GLN A 12 -1.210 3.328 7.684 1.00 0.00 O ATOM 152 NE2 GLN A 12 -2.774 1.826 7.452 1.00 0.00 N ATOM 0 H GLN A 12 -1.729 1.736 2.677 1.00 0.00 H new ATOM 0 HA GLN A 12 -1.101 3.509 4.820 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.897 1.019 4.748 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.216 0.626 4.448 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.674 0.344 6.805 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.421 1.697 6.603 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.083 0.932 7.069 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.411 2.386 8.019 1.00 0.00 H new ATOM 161 N THR A 13 1.329 3.205 2.818 1.00 0.00 N ATOM 162 CA THR A 13 2.522 4.020 2.488 1.00 0.00 C ATOM 163 C THR A 13 2.494 4.516 1.036 1.00 0.00 C ATOM 164 O THR A 13 2.701 5.699 0.785 1.00 0.00 O ATOM 165 CB THR A 13 3.831 3.254 2.751 1.00 0.00 C ATOM 166 OG1 THR A 13 3.936 2.822 4.085 1.00 0.00 O ATOM 167 CG2 THR A 13 5.075 4.107 2.510 1.00 0.00 C ATOM 0 H THR A 13 0.939 2.716 2.012 1.00 0.00 H new ATOM 0 HA THR A 13 2.490 4.886 3.149 1.00 0.00 H new ATOM 0 HB THR A 13 3.788 2.415 2.056 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.230 3.240 4.621 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.967 3.514 2.711 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.090 4.444 1.474 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.057 4.972 3.173 1.00 0.00 H new ATOM 175 N TYR A 14 2.221 3.617 0.085 1.00 0.00 N ATOM 176 CA TYR A 14 1.786 3.893 -1.295 1.00 0.00 C ATOM 177 C TYR A 14 0.510 3.058 -1.562 1.00 0.00 C ATOM 178 O TYR A 14 0.019 2.420 -0.630 1.00 0.00 O ATOM 179 CB TYR A 14 2.877 3.600 -2.358 1.00 0.00 C ATOM 180 CG TYR A 14 4.353 3.572 -1.990 1.00 0.00 C ATOM 181 CD1 TYR A 14 4.959 4.656 -1.325 1.00 0.00 C ATOM 182 CD2 TYR A 14 5.153 2.499 -2.438 1.00 0.00 C ATOM 183 CE1 TYR A 14 6.339 4.632 -1.040 1.00 0.00 C ATOM 184 CE2 TYR A 14 6.537 2.487 -2.181 1.00 0.00 C ATOM 185 CZ TYR A 14 7.130 3.542 -1.455 1.00 0.00 C ATOM 186 OH TYR A 14 8.446 3.493 -1.117 1.00 0.00 O ATOM 0 H TYR A 14 2.301 2.616 0.265 1.00 0.00 H new ATOM 0 HA TYR A 14 1.583 4.960 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.641 2.631 -2.797 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.760 4.344 -3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.364 5.508 -1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.701 1.682 -2.981 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.792 5.452 -0.502 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.145 1.670 -2.540 1.00 0.00 H new ATOM 0 HH TYR A 14 8.662 2.602 -0.770 1.00 0.00 H new ATOM 196 N PHE A 15 -0.009 3.017 -2.794 1.00 0.00 N ATOM 197 CA PHE A 15 -1.066 2.073 -3.213 1.00 0.00 C ATOM 198 C PHE A 15 -0.535 0.902 -4.064 1.00 0.00 C ATOM 199 O PHE A 15 -1.129 -0.173 -4.119 1.00 0.00 O ATOM 200 CB PHE A 15 -2.162 2.838 -3.966 1.00 0.00 C ATOM 201 CG PHE A 15 -2.997 3.733 -3.070 1.00 0.00 C ATOM 202 CD1 PHE A 15 -4.122 3.207 -2.406 1.00 0.00 C ATOM 203 CD2 PHE A 15 -2.636 5.079 -2.873 1.00 0.00 C ATOM 204 CE1 PHE A 15 -4.883 4.023 -1.549 1.00 0.00 C ATOM 205 CE2 PHE A 15 -3.395 5.895 -2.014 1.00 0.00 C ATOM 206 CZ PHE A 15 -4.519 5.367 -1.353 1.00 0.00 C ATOM 0 H PHE A 15 0.292 3.643 -3.541 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.477 1.623 -2.309 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.701 3.445 -4.745 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.817 2.123 -4.464 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.401 2.174 -2.555 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.775 5.486 -3.382 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.746 3.617 -1.042 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.115 6.927 -1.862 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.102 5.994 -0.695 1.00 0.00 H new ATOM 216 N GLU A 16 0.597 1.102 -4.733 1.00 0.00 N ATOM 217 CA GLU A 16 1.267 0.181 -5.654 1.00 0.00 C ATOM 218 C GLU A 16 2.067 -0.935 -4.942 1.00 0.00 C ATOM 219 O GLU A 16 3.274 -1.067 -5.135 1.00 0.00 O ATOM 220 CB GLU A 16 2.084 0.984 -6.696 1.00 0.00 C ATOM 221 CG GLU A 16 2.944 2.146 -6.158 1.00 0.00 C ATOM 222 CD GLU A 16 2.168 3.476 -6.114 1.00 0.00 C ATOM 223 OE1 GLU A 16 1.438 3.698 -5.115 1.00 0.00 O ATOM 224 OE2 GLU A 16 2.287 4.261 -7.079 1.00 0.00 O ATOM 0 H GLU A 16 1.111 1.978 -4.640 1.00 0.00 H new ATOM 0 HA GLU A 16 0.502 -0.374 -6.196 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.740 0.290 -7.221 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.391 1.388 -7.434 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.297 1.900 -5.156 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.826 2.263 -6.787 1.00 0.00 H new ATOM 231 N GLU A 17 1.348 -1.775 -4.183 1.00 0.00 N ATOM 232 CA GLU A 17 1.736 -3.077 -3.594 1.00 0.00 C ATOM 233 C GLU A 17 2.698 -3.019 -2.385 1.00 0.00 C ATOM 234 O GLU A 17 3.516 -2.120 -2.251 1.00 0.00 O ATOM 235 CB GLU A 17 2.408 -4.004 -4.628 1.00 0.00 C ATOM 236 CG GLU A 17 1.748 -4.193 -6.002 1.00 0.00 C ATOM 237 CD GLU A 17 2.580 -5.148 -6.882 1.00 0.00 C ATOM 238 OE1 GLU A 17 3.777 -5.376 -6.565 1.00 0.00 O ATOM 239 OE2 GLU A 17 2.010 -5.727 -7.830 1.00 0.00 O ATOM 0 H GLU A 17 0.385 -1.542 -3.939 1.00 0.00 H new ATOM 0 HA GLU A 17 0.775 -3.458 -3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.418 -3.630 -4.797 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.505 -4.989 -4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.742 -4.592 -5.875 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.648 -3.228 -6.498 1.00 0.00 H new ATOM 246 N SER A 18 2.700 -4.072 -1.561 1.00 0.00 N ATOM 247 CA SER A 18 3.880 -4.933 -1.342 1.00 0.00 C ATOM 248 C SER A 18 3.599 -6.092 -0.383 1.00 0.00 C ATOM 249 O SER A 18 4.015 -7.214 -0.685 1.00 0.00 O ATOM 250 CB SER A 18 5.151 -4.208 -0.870 1.00 0.00 C ATOM 251 OG SER A 18 5.029 -3.719 0.446 1.00 0.00 O ATOM 0 H SER A 18 1.882 -4.357 -1.022 1.00 0.00 H new ATOM 0 HA SER A 18 4.079 -5.312 -2.344 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.998 -4.892 -0.924 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.366 -3.380 -1.545 1.00 0.00 H new ATOM 0 HG SER A 18 5.073 -2.740 0.437 1.00 0.00 H new ATOM 257 N ARG A 19 2.926 -5.787 0.745 1.00 0.00 N ATOM 258 CA ARG A 19 2.635 -6.540 1.995 1.00 0.00 C ATOM 259 C ARG A 19 2.721 -5.643 3.248 1.00 0.00 C ATOM 260 O ARG A 19 3.505 -5.911 4.155 1.00 0.00 O ATOM 261 CB ARG A 19 3.450 -7.847 2.144 1.00 0.00 C ATOM 262 CG ARG A 19 4.987 -7.666 2.213 1.00 0.00 C ATOM 263 CD ARG A 19 5.752 -8.940 1.837 1.00 0.00 C ATOM 264 NE ARG A 19 5.450 -9.364 0.456 1.00 0.00 N ATOM 265 CZ ARG A 19 4.918 -10.505 0.065 1.00 0.00 C ATOM 266 NH1 ARG A 19 4.683 -11.484 0.886 1.00 0.00 N ATOM 267 NH2 ARG A 19 4.554 -10.692 -1.166 1.00 0.00 N ATOM 0 H ARG A 19 2.506 -4.860 0.814 1.00 0.00 H new ATOM 0 HA ARG A 19 1.598 -6.863 1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.120 -8.360 3.048 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.215 -8.500 1.303 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.284 -6.859 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.268 -7.363 3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.823 -8.766 1.939 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.491 -9.740 2.530 1.00 0.00 H new ATOM 0 HE ARG A 19 5.679 -8.697 -0.281 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.912 -11.386 1.875 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.270 -12.351 0.541 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.677 -9.948 -1.853 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.144 -11.583 -1.447 1.00 0.00 H new ATOM 281 N ILE A 20 1.908 -4.584 3.304 1.00 0.00 N ATOM 282 CA ILE A 20 1.833 -3.649 4.448 1.00 0.00 C ATOM 283 C ILE A 20 0.455 -3.764 5.114 1.00 0.00 C ATOM 284 O ILE A 20 0.317 -4.487 6.094 1.00 0.00 O ATOM 285 CB ILE A 20 2.202 -2.203 4.026 1.00 0.00 C ATOM 286 CG1 ILE A 20 3.555 -2.090 3.288 1.00 0.00 C ATOM 287 CG2 ILE A 20 2.177 -1.239 5.226 1.00 0.00 C ATOM 288 CD1 ILE A 20 4.793 -2.529 4.083 1.00 0.00 C ATOM 0 H ILE A 20 1.270 -4.342 2.546 1.00 0.00 H new ATOM 0 HA ILE A 20 2.577 -3.924 5.195 1.00 0.00 H new ATOM 0 HB ILE A 20 1.430 -1.913 3.313 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.501 -2.688 2.378 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.694 -1.053 2.981 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.441 -0.235 4.892 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.178 -1.226 5.661 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.895 -1.572 5.975 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.684 -2.406 3.467 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.885 -1.917 4.980 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.690 -3.576 4.368 1.00 0.00 H new ATOM 300 N ASN A 21 -0.551 -3.098 4.539 1.00 0.00 N ATOM 301 CA ASN A 21 -1.995 -3.261 4.733 1.00 0.00 C ATOM 302 C ASN A 21 -2.469 -3.753 6.122 1.00 0.00 C ATOM 303 O ASN A 21 -2.891 -4.900 6.286 1.00 0.00 O ATOM 304 CB ASN A 21 -2.508 -4.145 3.584 1.00 0.00 C ATOM 305 CG ASN A 21 -3.947 -3.825 3.268 1.00 0.00 C ATOM 306 OD1 ASN A 21 -4.199 -3.057 2.356 1.00 0.00 O ATOM 307 ND2 ASN A 21 -4.876 -4.382 4.004 1.00 0.00 N ATOM 0 H ASN A 21 -0.356 -2.361 3.861 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.435 -2.264 4.710 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.893 -3.991 2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.415 -5.196 3.858 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.859 -4.179 3.824 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.616 -5.019 4.757 1.00 0.00 H new ATOM 314 N GLN A 22 -2.522 -2.843 7.093 1.00 0.00 N ATOM 315 CA GLN A 22 -3.235 -2.985 8.374 1.00 0.00 C ATOM 316 C GLN A 22 -4.778 -2.990 8.215 1.00 0.00 C ATOM 317 O GLN A 22 -5.495 -2.992 9.215 1.00 0.00 O ATOM 318 CB GLN A 22 -2.837 -1.820 9.303 1.00 0.00 C ATOM 319 CG GLN A 22 -1.323 -1.652 9.515 1.00 0.00 C ATOM 320 CD GLN A 22 -0.999 -0.445 10.391 1.00 0.00 C ATOM 321 OE1 GLN A 22 -1.447 0.739 10.036 1.00 0.00 O flip ATOM 322 NE2 GLN A 22 -0.316 -0.538 11.400 1.00 0.00 N flip ATOM 0 H GLN A 22 -2.049 -1.943 7.010 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.948 -3.949 8.794 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.237 -0.893 8.892 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.311 -1.969 10.273 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.919 -2.553 9.976 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.832 -1.541 8.548 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.041 -1.448 11.692 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.103 0.294 11.950 1.00 0.00 H new ATOM 331 N ASP A 23 -5.278 -3.015 6.973 1.00 0.00 N ATOM 332 CA ASP A 23 -5.634 -1.797 6.205 1.00 0.00 C ATOM 333 C ASP A 23 -4.795 -0.555 6.580 1.00 0.00 C ATOM 334 O ASP A 23 -5.238 0.314 7.358 1.00 0.00 O ATOM 335 CB ASP A 23 -7.167 -1.586 6.196 1.00 0.00 C ATOM 336 CG ASP A 23 -7.962 -2.642 5.388 1.00 0.00 C ATOM 337 OD1 ASP A 23 -7.380 -3.279 4.471 1.00 0.00 O ATOM 338 OD2 ASP A 23 -9.178 -2.790 5.657 1.00 0.00 O ATOM 339 OXT ASP A 23 -3.618 -0.511 6.142 1.00 0.00 O ATOM 0 H ASP A 23 -5.451 -3.881 6.463 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.348 -1.961 5.166 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.526 -1.590 7.225 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.382 -0.599 5.787 1.00 0.00 H new TER 344 ASP A 23