USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 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 H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 3 SER OG : rot -40:sc= 1.08 USER MOD Set 1.2: A 18 SER OG : rot 132:sc= 1.22 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.214 (180deg=-0.214) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.683 20.935 26.001 1.00 0.00 N ATOM 2 CA GLY A 1 20.796 20.765 25.089 1.00 0.00 C ATOM 3 C GLY A 1 21.586 22.041 24.829 1.00 0.00 C ATOM 4 O GLY A 1 21.161 23.134 25.197 1.00 0.00 O ATOM 0 H2 GLY A 1 19.196 20.025 26.127 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.470 20.009 25.492 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.419 20.384 24.140 1.00 0.00 H new ATOM 8 N LEU A 2 22.664 21.859 24.062 1.00 0.00 N ATOM 9 CA LEU A 2 23.598 22.883 23.637 1.00 0.00 C ATOM 10 C LEU A 2 24.068 22.755 22.195 1.00 0.00 C ATOM 11 O LEU A 2 24.588 23.734 21.665 1.00 0.00 O ATOM 12 CB LEU A 2 24.773 22.923 24.609 1.00 0.00 C ATOM 13 CG LEU A 2 24.449 23.287 26.055 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.626 23.061 27.000 1.00 0.00 C ATOM 15 CD2 LEU A 2 24.011 24.747 26.101 1.00 0.00 C ATOM 0 H LEU A 2 22.915 20.937 23.705 1.00 0.00 H new ATOM 0 HA LEU A 2 23.059 23.830 23.658 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.254 21.945 24.603 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.503 23.639 24.232 1.00 0.00 H new ATOM 0 HG LEU A 2 23.649 22.631 26.398 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.337 23.337 28.014 1.00 0.00 H new ATOM 0 HD12 LEU A 2 25.914 22.010 26.978 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.470 23.675 26.684 1.00 0.00 H new ATOM 0 HD21 LEU A 2 23.775 25.024 27.129 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.817 25.380 25.730 1.00 0.00 H new ATOM 0 HD23 LEU A 2 23.127 24.882 25.477 1.00 0.00 H new ATOM 27 N SER A 3 23.830 21.625 21.524 1.00 0.00 N ATOM 28 CA SER A 3 24.260 21.380 20.162 1.00 0.00 C ATOM 29 C SER A 3 23.207 20.551 19.441 1.00 0.00 C ATOM 30 O SER A 3 22.223 20.065 19.994 1.00 0.00 O ATOM 31 CB SER A 3 25.609 20.665 20.172 1.00 0.00 C ATOM 32 OG SER A 3 26.615 21.485 20.724 1.00 0.00 O ATOM 0 H SER A 3 23.320 20.841 21.931 1.00 0.00 H new ATOM 0 HA SER A 3 24.378 22.325 19.633 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.531 19.743 20.748 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.882 20.384 19.155 1.00 0.00 H new ATOM 0 HG SER A 3 26.493 22.406 20.413 1.00 0.00 H new ATOM 38 N GLN A 4 23.427 20.273 18.154 1.00 0.00 N ATOM 39 CA GLN A 4 22.826 19.213 17.370 1.00 0.00 C ATOM 40 C GLN A 4 23.058 17.838 17.980 1.00 0.00 C ATOM 41 O GLN A 4 24.063 17.522 18.613 1.00 0.00 O ATOM 42 CB GLN A 4 23.454 19.362 15.988 1.00 0.00 C ATOM 43 CG GLN A 4 22.943 20.501 15.109 1.00 0.00 C ATOM 44 CD GLN A 4 23.407 20.487 13.659 1.00 0.00 C ATOM 45 OE1 GLN A 4 22.645 20.242 12.728 1.00 0.00 O ATOM 46 NE2 GLN A 4 24.689 20.663 13.329 1.00 0.00 N ATOM 0 H GLN A 4 24.079 20.829 17.600 1.00 0.00 H new ATOM 0 HA GLN A 4 21.740 19.295 17.330 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.529 19.491 16.117 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.308 18.427 15.448 1.00 0.00 H new ATOM 0 HG2 GLN A 4 21.853 20.481 15.121 1.00 0.00 H new ATOM 0 HG3 GLN A 4 23.250 21.446 15.558 1.00 0.00 H new ATOM 0 HE21 GLN A 4 25.378 20.870 14.052 1.00 0.00 H new ATOM 0 HE22 GLN A 4 24.979 20.591 12.354 1.00 0.00 H new ATOM 55 N GLY A 5 22.166 16.892 17.676 1.00 0.00 N ATOM 56 CA GLY A 5 22.219 15.515 18.126 1.00 0.00 C ATOM 57 C GLY A 5 20.877 14.798 18.119 1.00 0.00 C ATOM 58 O GLY A 5 19.984 15.059 17.315 1.00 0.00 O ATOM 0 H GLY A 5 21.357 17.081 17.085 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.914 14.965 17.492 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.624 15.492 19.138 1.00 0.00 H new ATOM 62 N VAL A 6 20.804 13.761 18.957 1.00 0.00 N ATOM 63 CA VAL A 6 19.700 12.826 19.046 1.00 0.00 C ATOM 64 C VAL A 6 18.810 12.851 20.280 1.00 0.00 C ATOM 65 O VAL A 6 17.814 12.135 20.354 1.00 0.00 O ATOM 66 CB VAL A 6 20.186 11.399 18.806 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.912 11.386 17.464 1.00 0.00 C ATOM 68 CG2 VAL A 6 21.033 10.883 19.966 1.00 0.00 C ATOM 0 H VAL A 6 21.551 13.548 19.618 1.00 0.00 H new ATOM 0 HA VAL A 6 19.041 13.190 18.258 1.00 0.00 H new ATOM 0 HB VAL A 6 19.346 10.706 18.761 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.275 10.379 17.257 1.00 0.00 H new ATOM 0 HG12 VAL A 6 20.225 11.693 16.676 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.755 12.076 17.500 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.358 9.864 19.754 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.906 11.524 20.092 1.00 0.00 H new ATOM 0 HG23 VAL A 6 20.441 10.892 20.881 1.00 0.00 H new ATOM 78 N GLU A 7 19.149 13.634 21.307 1.00 0.00 N ATOM 79 CA GLU A 7 18.385 13.843 22.521 1.00 0.00 C ATOM 80 C GLU A 7 17.812 15.245 22.672 1.00 0.00 C ATOM 81 O GLU A 7 18.467 16.024 23.363 1.00 0.00 O ATOM 82 CB GLU A 7 19.360 13.571 23.662 1.00 0.00 C ATOM 83 CG GLU A 7 19.532 12.118 24.096 1.00 0.00 C ATOM 84 CD GLU A 7 18.227 11.437 24.480 1.00 0.00 C ATOM 85 OE1 GLU A 7 17.673 11.773 25.549 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 17.763 10.509 23.782 1.00 0.00 O ATOM 0 H GLU A 7 20.018 14.167 21.305 1.00 0.00 H new ATOM 0 HA GLU A 7 17.516 13.185 22.510 1.00 0.00 H new ATOM 0 HB2 GLU A 7 20.338 13.955 23.371 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.036 14.147 24.529 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.999 11.559 23.285 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.215 12.080 24.944 1.00 0.00 H new ATOM 93 N PRO A 8 16.664 15.590 22.086 1.00 0.00 N ATOM 94 CA PRO A 8 16.194 16.958 21.989 1.00 0.00 C ATOM 95 C PRO A 8 15.901 17.544 23.362 1.00 0.00 C ATOM 96 O PRO A 8 15.457 16.828 24.257 1.00 0.00 O ATOM 97 CB PRO A 8 14.913 16.988 21.160 1.00 0.00 C ATOM 98 CG PRO A 8 14.932 15.641 20.442 1.00 0.00 C ATOM 99 CD PRO A 8 15.805 14.728 21.298 1.00 0.00 C ATOM 0 HA PRO A 8 16.976 17.553 21.518 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.029 17.097 21.788 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.908 17.820 20.456 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.925 15.237 20.341 1.00 0.00 H new ATOM 0 HG3 PRO A 8 15.338 15.740 19.435 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.191 14.099 21.943 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.397 14.060 20.672 1.00 0.00 H new ATOM 107 N ASP A 9 16.209 18.830 23.551 1.00 0.00 N ATOM 108 CA ASP A 9 16.466 19.479 24.820 1.00 0.00 C ATOM 109 C ASP A 9 15.924 20.886 25.029 1.00 0.00 C ATOM 110 O ASP A 9 14.871 21.024 25.648 1.00 0.00 O ATOM 111 CB ASP A 9 17.991 19.487 24.890 1.00 0.00 C ATOM 112 CG ASP A 9 18.591 20.173 26.108 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.928 20.047 27.160 1.00 0.00 O ATOM 0 H ASP A 9 16.288 19.478 22.767 1.00 0.00 H new ATOM 0 HA ASP A 9 15.940 18.934 25.604 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.343 18.456 24.866 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.375 19.976 23.995 1.00 0.00 H new ATOM 118 N ILE A 10 16.560 21.946 24.523 1.00 0.00 N ATOM 119 CA ILE A 10 16.041 23.290 24.377 1.00 0.00 C ATOM 120 C ILE A 10 15.446 23.276 22.976 1.00 0.00 C ATOM 121 O ILE A 10 15.792 22.450 22.133 1.00 0.00 O ATOM 122 CB ILE A 10 17.082 24.386 24.585 1.00 0.00 C ATOM 123 CG1 ILE A 10 18.064 24.086 25.714 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.378 25.697 24.927 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.581 23.834 27.140 1.00 0.00 C ATOM 0 H ILE A 10 17.519 21.872 24.183 1.00 0.00 H new ATOM 0 HA ILE A 10 15.309 23.537 25.146 1.00 0.00 H new ATOM 0 HB ILE A 10 17.645 24.449 23.654 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.636 23.208 25.413 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.762 24.922 25.758 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.121 26.481 25.076 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.714 25.977 24.110 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.796 25.570 25.840 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.438 23.641 27.786 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.044 24.711 27.502 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.916 22.971 27.152 1.00 0.00 H new ATOM 137 N GLY A 11 14.567 24.257 22.758 1.00 0.00 N ATOM 138 CA GLY A 11 13.737 24.328 21.572 1.00 0.00 C ATOM 139 C GLY A 11 14.423 24.113 20.231 1.00 0.00 C ATOM 140 O GLY A 11 13.735 23.892 19.235 1.00 0.00 O ATOM 0 H GLY A 11 14.417 25.027 23.410 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.944 23.586 21.669 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.257 25.306 21.553 1.00 0.00 H new ATOM 144 N GLN A 12 15.748 24.240 20.122 1.00 0.00 N ATOM 145 CA GLN A 12 16.586 24.245 18.939 1.00 0.00 C ATOM 146 C GLN A 12 17.693 23.202 18.943 1.00 0.00 C ATOM 147 O GLN A 12 18.409 22.977 17.969 1.00 0.00 O ATOM 148 CB GLN A 12 17.175 25.638 18.733 1.00 0.00 C ATOM 149 CG GLN A 12 16.092 26.593 18.238 1.00 0.00 C ATOM 150 CD GLN A 12 16.479 28.061 18.348 1.00 0.00 C ATOM 151 OE1 GLN A 12 16.768 28.600 19.414 1.00 0.00 O ATOM 152 NE2 GLN A 12 16.511 28.742 17.201 1.00 0.00 N ATOM 0 H GLN A 12 16.315 24.354 20.962 1.00 0.00 H new ATOM 0 HA GLN A 12 15.935 23.973 18.108 1.00 0.00 H new ATOM 0 HB2 GLN A 12 17.596 26.006 19.668 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.991 25.594 18.011 1.00 0.00 H new ATOM 0 HG2 GLN A 12 15.864 26.363 17.197 1.00 0.00 H new ATOM 0 HG3 GLN A 12 15.180 26.422 18.809 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.268 28.278 16.326 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.779 29.726 17.200 1.00 0.00 H new ATOM 161 N THR A 13 17.891 22.526 20.077 1.00 0.00 N ATOM 162 CA THR A 13 19.028 21.691 20.408 1.00 0.00 C ATOM 163 C THR A 13 18.746 20.370 21.110 1.00 0.00 C ATOM 164 O THR A 13 17.631 20.017 21.484 1.00 0.00 O ATOM 165 CB THR A 13 20.064 22.458 21.226 1.00 0.00 C ATOM 166 OG1 THR A 13 19.460 22.969 22.393 1.00 0.00 O ATOM 167 CG2 THR A 13 20.566 23.696 20.490 1.00 0.00 C ATOM 0 H THR A 13 17.209 22.556 20.835 1.00 0.00 H new ATOM 0 HA THR A 13 19.402 21.420 19.421 1.00 0.00 H new ATOM 0 HB THR A 13 20.875 21.758 21.425 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.126 23.460 22.918 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.301 24.213 21.107 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.027 23.398 19.549 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.728 24.364 20.288 1.00 0.00 H new ATOM 175 N TYR A 14 19.824 19.627 21.370 1.00 0.00 N ATOM 176 CA TYR A 14 19.855 18.232 21.760 1.00 0.00 C ATOM 177 C TYR A 14 20.795 17.977 22.928 1.00 0.00 C ATOM 178 O TYR A 14 20.419 18.142 24.087 1.00 0.00 O ATOM 179 CB TYR A 14 20.143 17.315 20.575 1.00 0.00 C ATOM 180 CG TYR A 14 19.149 17.537 19.460 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.160 18.663 18.628 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.268 16.495 19.146 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.263 18.777 17.559 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.364 16.578 18.080 1.00 0.00 C ATOM 185 CZ TYR A 14 17.273 17.792 17.371 1.00 0.00 C ATOM 186 OH TYR A 14 16.390 17.876 16.336 1.00 0.00 O ATOM 0 H TYR A 14 20.762 20.022 21.306 1.00 0.00 H new ATOM 0 HA TYR A 14 18.854 17.985 22.114 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.153 17.497 20.207 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.105 16.275 20.899 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.871 19.455 18.813 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.286 15.597 19.746 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.330 19.616 16.882 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.751 15.731 17.808 1.00 0.00 H new ATOM 0 HH TYR A 14 15.781 17.109 16.363 1.00 0.00 H new ATOM 196 N PHE A 15 22.022 17.523 22.660 1.00 0.00 N ATOM 197 CA PHE A 15 23.105 17.498 23.623 1.00 0.00 C ATOM 198 C PHE A 15 24.449 17.822 22.986 1.00 0.00 C ATOM 199 O PHE A 15 24.665 17.555 21.806 1.00 0.00 O ATOM 200 CB PHE A 15 23.177 16.184 24.397 1.00 0.00 C ATOM 201 CG PHE A 15 22.123 15.996 25.462 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.871 17.068 26.328 1.00 0.00 C ATOM 203 CD2 PHE A 15 21.409 14.809 25.659 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.902 16.956 27.331 1.00 0.00 C ATOM 205 CE2 PHE A 15 20.473 14.665 26.691 1.00 0.00 C ATOM 206 CZ PHE A 15 20.152 15.782 27.469 1.00 0.00 C ATOM 0 H PHE A 15 22.287 17.157 21.746 1.00 0.00 H new ATOM 0 HA PHE A 15 22.877 18.285 24.342 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.102 15.360 23.687 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.158 16.112 24.866 1.00 0.00 H new ATOM 0 HD1 PHE A 15 22.428 17.987 26.221 1.00 0.00 H new ATOM 0 HD2 PHE A 15 21.585 13.977 24.994 1.00 0.00 H new ATOM 0 HE1 PHE A 15 20.731 17.783 28.005 1.00 0.00 H new ATOM 0 HE2 PHE A 15 20.008 13.709 26.882 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.332 15.739 28.171 1.00 0.00 H new ATOM 216 N GLU A 16 25.387 18.415 23.728 1.00 0.00 N ATOM 217 CA GLU A 16 26.683 18.913 23.312 1.00 0.00 C ATOM 218 C GLU A 16 27.548 17.802 22.735 1.00 0.00 C ATOM 219 O GLU A 16 28.443 17.183 23.307 1.00 0.00 O ATOM 220 CB GLU A 16 27.355 19.695 24.436 1.00 0.00 C ATOM 221 CG GLU A 16 28.374 20.707 23.922 1.00 0.00 C ATOM 222 CD GLU A 16 29.131 21.408 25.043 1.00 0.00 C ATOM 223 OE1 GLU A 16 30.083 20.877 25.656 1.00 0.00 O ATOM 224 OE2 GLU A 16 28.816 22.573 25.369 1.00 0.00 O1- ATOM 0 H GLU A 16 25.236 18.569 24.725 1.00 0.00 H new ATOM 0 HA GLU A 16 26.538 19.622 22.497 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.593 20.215 25.017 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.850 18.998 25.112 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.086 20.199 23.272 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.863 21.453 23.314 1.00 0.00 H new ATOM 231 N GLU A 17 27.345 17.493 21.453 1.00 0.00 N ATOM 232 CA GLU A 17 28.220 16.719 20.595 1.00 0.00 C ATOM 233 C GLU A 17 29.542 17.428 20.337 1.00 0.00 C ATOM 234 O GLU A 17 30.511 16.715 20.082 1.00 0.00 O ATOM 235 CB GLU A 17 27.480 16.419 19.295 1.00 0.00 C ATOM 236 CG GLU A 17 28.167 15.518 18.272 1.00 0.00 C ATOM 237 CD GLU A 17 28.279 14.071 18.730 1.00 0.00 C ATOM 238 OE1 GLU A 17 27.256 13.355 18.661 1.00 0.00 O1- ATOM 239 OE2 GLU A 17 29.341 13.548 19.132 1.00 0.00 O ATOM 0 H GLU A 17 26.506 17.801 20.961 1.00 0.00 H new ATOM 0 HA GLU A 17 28.476 15.785 21.095 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.524 15.964 19.552 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.260 17.369 18.809 1.00 0.00 H new ATOM 0 HG2 GLU A 17 27.612 15.554 17.334 1.00 0.00 H new ATOM 0 HG3 GLU A 17 29.165 15.906 18.067 1.00 0.00 H new ATOM 246 N SER A 18 29.584 18.757 20.447 1.00 0.00 N ATOM 247 CA SER A 18 30.560 19.778 20.122 1.00 0.00 C ATOM 248 C SER A 18 31.876 19.764 20.889 1.00 0.00 C ATOM 249 O SER A 18 32.318 20.847 21.266 1.00 0.00 O ATOM 250 CB SER A 18 29.875 21.135 20.258 1.00 0.00 C ATOM 251 OG SER A 18 28.794 21.198 19.355 1.00 0.00 O ATOM 0 H SER A 18 28.766 19.217 20.846 1.00 0.00 H new ATOM 0 HA SER A 18 30.882 19.559 19.104 1.00 0.00 H new ATOM 0 HB2 SER A 18 29.521 21.277 21.279 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.584 21.937 20.052 1.00 0.00 H new ATOM 0 HG SER A 18 27.996 21.524 19.822 1.00 0.00 H new ATOM 257 N ARG A 19 32.437 18.554 20.950 1.00 0.00 N ATOM 258 CA ARG A 19 33.715 18.223 21.547 1.00 0.00 C ATOM 259 C ARG A 19 34.864 18.760 20.706 1.00 0.00 C ATOM 260 O ARG A 19 35.536 17.913 20.122 1.00 0.00 O ATOM 261 CB ARG A 19 33.801 16.731 21.854 1.00 0.00 C ATOM 262 CG ARG A 19 35.027 16.257 22.628 1.00 0.00 C ATOM 263 CD ARG A 19 34.967 14.779 23.005 1.00 0.00 C ATOM 264 NE ARG A 19 35.927 14.399 24.042 1.00 0.00 N ATOM 265 CZ ARG A 19 37.235 14.234 23.805 1.00 0.00 C ATOM 266 NH1 ARG A 19 37.866 14.448 22.643 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 38.015 13.818 24.811 1.00 0.00 N ATOM 0 H ARG A 19 31.975 17.734 20.557 1.00 0.00 H new ATOM 0 HA ARG A 19 33.804 18.724 22.511 1.00 0.00 H new ATOM 0 HB2 ARG A 19 32.913 16.449 22.419 1.00 0.00 H new ATOM 0 HB3 ARG A 19 33.764 16.187 20.910 1.00 0.00 H new ATOM 0 HG2 ARG A 19 35.919 16.436 22.028 1.00 0.00 H new ATOM 0 HG3 ARG A 19 35.128 16.853 23.535 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.960 14.541 23.349 1.00 0.00 H new ATOM 0 HD3 ARG A 19 35.150 14.178 22.114 1.00 0.00 H new ATOM 0 HE ARG A 19 35.584 14.253 24.991 1.00 0.00 H new ATOM 0 HH11 ARG A 19 37.341 14.769 21.829 1.00 0.00 H new ATOM 0 HH12 ARG A 19 38.871 14.290 22.572 1.00 0.00 H new ATOM 0 HH21 ARG A 19 37.609 13.635 25.729 1.00 0.00 H new ATOM 0 HH22 ARG A 19 39.015 13.684 24.659 1.00 0.00 H new ATOM 281 N ILE A 20 34.894 20.070 20.446 1.00 0.00 N ATOM 282 CA ILE A 20 35.770 20.790 19.545 1.00 0.00 C ATOM 283 C ILE A 20 36.256 22.037 20.270 1.00 0.00 C ATOM 284 O ILE A 20 35.526 23.001 20.485 1.00 0.00 O ATOM 285 CB ILE A 20 34.966 21.198 18.313 1.00 0.00 C ATOM 286 CG1 ILE A 20 34.266 20.009 17.659 1.00 0.00 C ATOM 287 CG2 ILE A 20 35.876 21.813 17.254 1.00 0.00 C ATOM 288 CD1 ILE A 20 33.578 20.382 16.350 1.00 0.00 C ATOM 0 H ILE A 20 34.242 20.703 20.909 1.00 0.00 H new ATOM 0 HA ILE A 20 36.617 20.175 19.241 1.00 0.00 H new ATOM 0 HB ILE A 20 34.224 21.915 18.665 1.00 0.00 H new ATOM 0 HG12 ILE A 20 34.995 19.221 17.470 1.00 0.00 H new ATOM 0 HG13 ILE A 20 33.528 19.601 18.350 1.00 0.00 H new ATOM 0 HG21 ILE A 20 35.283 22.097 16.385 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.365 22.697 17.663 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.631 21.086 16.956 1.00 0.00 H new ATOM 0 HD11 ILE A 20 33.096 19.500 15.928 1.00 0.00 H new ATOM 0 HD12 ILE A 20 32.828 21.150 16.539 1.00 0.00 H new ATOM 0 HD13 ILE A 20 34.318 20.764 15.646 1.00 0.00 H new ATOM 300 N ASN A 21 37.560 21.998 20.558 1.00 0.00 N ATOM 301 CA ASN A 21 38.314 23.147 21.017 1.00 0.00 C ATOM 302 C ASN A 21 39.611 23.370 20.252 1.00 0.00 C ATOM 303 O ASN A 21 40.245 22.446 19.746 1.00 0.00 O ATOM 304 CB ASN A 21 38.709 22.850 22.461 1.00 0.00 C ATOM 305 CG ASN A 21 37.654 23.340 23.442 1.00 0.00 C ATOM 306 OD1 ASN A 21 37.803 24.410 24.027 1.00 0.00 O ATOM 307 ND2 ASN A 21 36.494 22.685 23.530 1.00 0.00 N ATOM 0 H ASN A 21 38.121 21.150 20.475 1.00 0.00 H new ATOM 0 HA ASN A 21 37.692 24.032 20.884 1.00 0.00 H new ATOM 0 HB2 ASN A 21 38.853 21.777 22.586 1.00 0.00 H new ATOM 0 HB3 ASN A 21 39.663 23.327 22.683 1.00 0.00 H new ATOM 0 HD21 ASN A 21 35.730 23.073 24.083 1.00 0.00 H new ATOM 0 HD22 ASN A 21 36.372 21.797 23.044 1.00 0.00 H new ATOM 314 N GLN A 22 40.087 24.616 20.300 1.00 0.00 N ATOM 315 CA GLN A 22 41.311 24.957 19.603 1.00 0.00 C ATOM 316 C GLN A 22 42.284 25.666 20.534 1.00 0.00 C ATOM 317 O GLN A 22 43.388 26.032 20.136 1.00 0.00 O ATOM 318 CB GLN A 22 41.059 25.858 18.397 1.00 0.00 C ATOM 319 CG GLN A 22 40.242 25.120 17.341 1.00 0.00 C ATOM 320 CD GLN A 22 40.132 25.941 16.065 1.00 0.00 C ATOM 321 OE1 GLN A 22 39.296 26.823 15.874 1.00 0.00 O ATOM 322 NE2 GLN A 22 40.837 25.613 14.980 1.00 0.00 N ATOM 0 H GLN A 22 39.648 25.386 20.805 1.00 0.00 H new ATOM 0 HA GLN A 22 41.736 24.015 19.256 1.00 0.00 H new ATOM 0 HB2 GLN A 22 40.530 26.757 18.712 1.00 0.00 H new ATOM 0 HB3 GLN A 22 42.009 26.180 17.971 1.00 0.00 H new ATOM 0 HG2 GLN A 22 40.708 24.160 17.121 1.00 0.00 H new ATOM 0 HG3 GLN A 22 39.245 24.909 17.729 1.00 0.00 H new ATOM 0 HE21 GLN A 22 41.555 24.891 15.037 1.00 0.00 H new ATOM 0 HE22 GLN A 22 40.658 26.084 14.093 1.00 0.00 H new ATOM 331 N ASP A 23 41.914 25.780 21.811 1.00 0.00 N ATOM 332 CA ASP A 23 42.663 26.288 22.944 1.00 0.00 C ATOM 333 C ASP A 23 42.648 25.342 24.136 1.00 0.00 C ATOM 334 O ASP A 23 41.898 24.342 24.132 1.00 0.00 O ATOM 335 CB ASP A 23 42.063 27.596 23.453 1.00 0.00 C ATOM 336 CG ASP A 23 41.966 28.724 22.436 1.00 0.00 C ATOM 337 OD1 ASP A 23 42.984 29.343 22.055 1.00 0.00 O ATOM 338 OD2 ASP A 23 40.869 28.922 21.870 1.00 0.00 O1- ATOM 339 OXT ASP A 23 43.308 25.557 25.176 1.00 0.00 O ATOM 0 H ASP A 23 40.981 25.485 22.099 1.00 0.00 H new ATOM 0 HA ASP A 23 43.680 26.415 22.573 1.00 0.00 H new ATOM 0 HB2 ASP A 23 41.063 27.390 23.835 1.00 0.00 H new ATOM 0 HB3 ASP A 23 42.660 27.943 24.296 1.00 0.00 H new TER 344 ASP A 23