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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot -139:sc= 0.0275 USER MOD Single : A 4 GLN : amide:sc= -2.18 X(o=-2.2,f=-1.8) USER MOD Single : A 12 GLN : amide:sc= -0.0693 K(o=-0.069,f=-0.77) USER MOD Single : A 13 THR OG1 : rot 77:sc= 0.943 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -25:sc= 0.403 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 20.103 20.550 26.241 1.00 0.00 N ATOM 2 CA GLY A 1 21.055 20.497 25.150 1.00 0.00 C ATOM 3 C GLY A 1 21.062 21.756 24.295 1.00 0.00 C ATOM 4 O GLY A 1 19.995 22.254 23.942 1.00 0.00 O ATOM 0 H2 GLY A 1 20.148 19.664 26.784 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.054 20.336 25.556 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.826 19.639 24.518 1.00 0.00 H new ATOM 8 N LEU A 2 22.284 22.197 23.984 1.00 0.00 N ATOM 9 CA LEU A 2 22.612 23.387 23.224 1.00 0.00 C ATOM 10 C LEU A 2 23.427 23.123 21.967 1.00 0.00 C ATOM 11 O LEU A 2 23.874 24.079 21.336 1.00 0.00 O ATOM 12 CB LEU A 2 23.175 24.447 24.166 1.00 0.00 C ATOM 13 CG LEU A 2 24.444 24.137 24.956 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.573 23.554 24.112 1.00 0.00 C ATOM 15 CD2 LEU A 2 24.981 25.456 25.507 1.00 0.00 C ATOM 0 H LEU A 2 23.120 21.692 24.280 1.00 0.00 H new ATOM 0 HA LEU A 2 21.694 23.792 22.798 1.00 0.00 H new ATOM 0 HB2 LEU A 2 23.366 25.344 23.576 1.00 0.00 H new ATOM 0 HB3 LEU A 2 22.394 24.698 24.884 1.00 0.00 H new ATOM 0 HG LEU A 2 24.166 23.405 25.715 1.00 0.00 H new ATOM 0 HD11 LEU A 2 26.439 23.361 24.746 1.00 0.00 H new ATOM 0 HD12 LEU A 2 25.242 22.621 23.656 1.00 0.00 H new ATOM 0 HD13 LEU A 2 25.846 24.263 23.330 1.00 0.00 H new ATOM 0 HD21 LEU A 2 25.890 25.268 26.078 1.00 0.00 H new ATOM 0 HD22 LEU A 2 25.204 26.131 24.681 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.232 25.911 26.156 1.00 0.00 H new ATOM 27 N SER A 3 23.586 21.884 21.497 1.00 0.00 N ATOM 28 CA SER A 3 24.302 21.457 20.312 1.00 0.00 C ATOM 29 C SER A 3 23.366 20.767 19.330 1.00 0.00 C ATOM 30 O SER A 3 22.168 21.015 19.210 1.00 0.00 O ATOM 31 CB SER A 3 25.482 20.608 20.775 1.00 0.00 C ATOM 32 OG SER A 3 26.622 20.695 19.950 1.00 0.00 O ATOM 0 H SER A 3 23.176 21.089 21.987 1.00 0.00 H new ATOM 0 HA SER A 3 24.699 22.302 19.749 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.756 20.910 21.786 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.166 19.566 20.828 1.00 0.00 H new ATOM 0 HG SER A 3 27.019 19.805 19.846 1.00 0.00 H new ATOM 38 N GLN A 4 23.864 19.800 18.557 1.00 0.00 N ATOM 39 CA GLN A 4 23.129 18.843 17.753 1.00 0.00 C ATOM 40 C GLN A 4 23.406 17.382 18.077 1.00 0.00 C ATOM 41 O GLN A 4 24.465 16.988 18.558 1.00 0.00 O ATOM 42 CB GLN A 4 23.461 19.162 16.298 1.00 0.00 C ATOM 43 CG GLN A 4 23.214 20.620 15.922 1.00 0.00 C ATOM 44 CD GLN A 4 24.327 21.566 16.351 1.00 0.00 C ATOM 45 OE1 GLN A 4 25.480 21.243 16.075 1.00 0.00 O ATOM 46 NE2 GLN A 4 24.154 22.636 17.132 1.00 0.00 N ATOM 0 H GLN A 4 24.871 19.662 18.476 1.00 0.00 H new ATOM 0 HA GLN A 4 22.066 18.950 17.971 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.507 18.919 16.111 1.00 0.00 H new ATOM 0 HB3 GLN A 4 22.864 18.522 15.649 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.088 20.690 14.842 1.00 0.00 H new ATOM 0 HG3 GLN A 4 22.278 20.948 16.374 1.00 0.00 H new ATOM 0 HE21 GLN A 4 23.212 22.937 17.384 1.00 0.00 H new ATOM 0 HE22 GLN A 4 24.963 23.152 17.476 1.00 0.00 H new ATOM 55 N GLY A 5 22.377 16.579 17.793 1.00 0.00 N ATOM 56 CA GLY A 5 22.424 15.202 18.240 1.00 0.00 C ATOM 57 C GLY A 5 21.096 14.486 18.044 1.00 0.00 C ATOM 58 O GLY A 5 20.522 14.597 16.963 1.00 0.00 O ATOM 0 H GLY A 5 21.539 16.850 17.278 1.00 0.00 H new ATOM 0 HA2 GLY A 5 23.204 14.672 17.694 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.697 15.174 19.295 1.00 0.00 H new ATOM 62 N VAL A 6 20.638 13.677 19.003 1.00 0.00 N ATOM 63 CA VAL A 6 19.438 12.872 18.889 1.00 0.00 C ATOM 64 C VAL A 6 18.520 13.105 20.081 1.00 0.00 C ATOM 65 O VAL A 6 17.349 12.751 19.960 1.00 0.00 O ATOM 66 CB VAL A 6 19.764 11.394 18.695 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.722 11.172 17.528 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.446 10.725 19.885 1.00 0.00 C ATOM 0 H VAL A 6 21.110 13.567 19.900 1.00 0.00 H new ATOM 0 HA VAL A 6 18.903 13.189 17.994 1.00 0.00 H new ATOM 0 HB VAL A 6 18.780 10.954 18.532 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.928 10.107 17.424 1.00 0.00 H new ATOM 0 HG12 VAL A 6 20.269 11.545 16.609 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.654 11.705 17.716 1.00 0.00 H new ATOM 0 HG21 VAL A 6 20.637 9.677 19.653 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.390 11.229 20.094 1.00 0.00 H new ATOM 0 HG23 VAL A 6 19.799 10.790 20.759 1.00 0.00 H new ATOM 78 N GLU A 7 19.004 13.830 21.092 1.00 0.00 N ATOM 79 CA GLU A 7 18.229 14.263 22.237 1.00 0.00 C ATOM 80 C GLU A 7 17.975 15.759 22.357 1.00 0.00 C ATOM 81 O GLU A 7 18.762 16.481 22.965 1.00 0.00 O ATOM 82 CB GLU A 7 18.962 13.714 23.459 1.00 0.00 C ATOM 83 CG GLU A 7 18.117 13.562 24.720 1.00 0.00 C ATOM 84 CD GLU A 7 17.270 12.300 24.648 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.442 12.168 23.721 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 17.366 11.484 25.590 1.00 0.00 O ATOM 0 H GLU A 7 19.976 14.137 21.129 1.00 0.00 H new ATOM 0 HA GLU A 7 17.216 13.875 22.131 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.379 12.740 23.203 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.802 14.372 23.683 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.765 13.522 25.596 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.472 14.433 24.840 1.00 0.00 H new ATOM 93 N PRO A 8 16.972 16.251 21.625 1.00 0.00 N ATOM 94 CA PRO A 8 16.605 17.653 21.613 1.00 0.00 C ATOM 95 C PRO A 8 16.087 17.999 23.002 1.00 0.00 C ATOM 96 O PRO A 8 15.215 17.397 23.627 1.00 0.00 O ATOM 97 CB PRO A 8 15.532 17.925 20.564 1.00 0.00 C ATOM 98 CG PRO A 8 14.933 16.531 20.401 1.00 0.00 C ATOM 99 CD PRO A 8 15.981 15.521 20.862 1.00 0.00 C ATOM 0 HA PRO A 8 17.469 18.267 21.359 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.796 18.654 20.904 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.951 18.306 19.633 1.00 0.00 H new ATOM 0 HG2 PRO A 8 14.022 16.434 20.992 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.659 16.351 19.361 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.523 14.742 21.472 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.441 15.027 20.007 1.00 0.00 H new ATOM 107 N ASP A 9 16.590 19.174 23.388 1.00 0.00 N ATOM 108 CA ASP A 9 16.846 19.621 24.742 1.00 0.00 C ATOM 109 C ASP A 9 16.255 21.008 24.955 1.00 0.00 C ATOM 110 O ASP A 9 15.046 21.094 25.159 1.00 0.00 O ATOM 111 CB ASP A 9 18.357 19.467 24.884 1.00 0.00 C ATOM 112 CG ASP A 9 18.866 20.053 26.193 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.238 19.893 27.262 1.00 0.00 O ATOM 0 H ASP A 9 16.845 19.885 22.703 1.00 0.00 H new ATOM 0 HA ASP A 9 16.364 19.053 25.537 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.621 18.411 24.832 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.853 19.961 24.048 1.00 0.00 H new ATOM 118 N ILE A 10 16.999 22.117 24.956 1.00 0.00 N ATOM 119 CA ILE A 10 16.543 23.492 24.912 1.00 0.00 C ATOM 120 C ILE A 10 15.975 23.820 23.539 1.00 0.00 C ATOM 121 O ILE A 10 16.616 24.288 22.601 1.00 0.00 O ATOM 122 CB ILE A 10 17.633 24.468 25.347 1.00 0.00 C ATOM 123 CG1 ILE A 10 18.398 24.116 26.620 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.922 25.808 25.505 1.00 0.00 C ATOM 125 CD1 ILE A 10 19.693 24.901 26.807 1.00 0.00 C ATOM 0 H ILE A 10 18.017 22.062 24.991 1.00 0.00 H new ATOM 0 HA ILE A 10 15.736 23.607 25.635 1.00 0.00 H new ATOM 0 HB ILE A 10 18.419 24.458 24.592 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.752 24.292 27.480 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.630 23.051 26.609 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.640 26.566 25.817 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.478 26.099 24.553 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.139 25.718 26.258 1.00 0.00 H new ATOM 0 HD11 ILE A 10 20.175 24.592 27.734 1.00 0.00 H new ATOM 0 HD12 ILE A 10 20.361 24.706 25.968 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.469 25.967 26.853 1.00 0.00 H new ATOM 137 N GLY A 11 14.676 23.587 23.334 1.00 0.00 N ATOM 138 CA GLY A 11 13.953 23.730 22.087 1.00 0.00 C ATOM 139 C GLY A 11 14.590 23.130 20.841 1.00 0.00 C ATOM 140 O GLY A 11 14.867 21.932 20.819 1.00 0.00 O ATOM 0 H GLY A 11 14.069 23.273 24.091 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.969 23.279 22.214 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.796 24.794 21.907 1.00 0.00 H new ATOM 144 N GLN A 12 15.114 23.927 19.906 1.00 0.00 N ATOM 145 CA GLN A 12 15.772 23.556 18.669 1.00 0.00 C ATOM 146 C GLN A 12 17.085 22.789 18.705 1.00 0.00 C ATOM 147 O GLN A 12 17.535 22.388 17.634 1.00 0.00 O ATOM 148 CB GLN A 12 15.822 24.751 17.723 1.00 0.00 C ATOM 149 CG GLN A 12 16.674 25.918 18.215 1.00 0.00 C ATOM 150 CD GLN A 12 17.191 26.817 17.102 1.00 0.00 C ATOM 151 OE1 GLN A 12 17.740 26.219 16.180 1.00 0.00 O ATOM 152 NE2 GLN A 12 17.169 28.151 17.162 1.00 0.00 N ATOM 0 H GLN A 12 15.081 24.941 20.015 1.00 0.00 H new ATOM 0 HA GLN A 12 15.121 22.768 18.291 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.207 24.418 16.759 1.00 0.00 H new ATOM 0 HB3 GLN A 12 14.806 25.107 17.554 1.00 0.00 H new ATOM 0 HG2 GLN A 12 16.085 26.518 18.909 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.523 25.525 18.775 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.705 28.619 17.941 1.00 0.00 H new ATOM 0 HE22 GLN A 12 17.616 28.702 16.429 1.00 0.00 H new ATOM 161 N THR A 13 17.689 22.680 19.891 1.00 0.00 N ATOM 162 CA THR A 13 19.008 22.103 20.055 1.00 0.00 C ATOM 163 C THR A 13 19.046 20.943 21.040 1.00 0.00 C ATOM 164 O THR A 13 18.091 20.759 21.790 1.00 0.00 O ATOM 165 CB THR A 13 20.041 23.147 20.472 1.00 0.00 C ATOM 166 OG1 THR A 13 19.552 23.764 21.640 1.00 0.00 O ATOM 167 CG2 THR A 13 20.327 24.184 19.390 1.00 0.00 C ATOM 0 H THR A 13 17.266 22.994 20.765 1.00 0.00 H new ATOM 0 HA THR A 13 19.263 21.712 19.070 1.00 0.00 H new ATOM 0 HB THR A 13 20.996 22.652 20.647 1.00 0.00 H new ATOM 0 HG1 THR A 13 19.690 23.169 22.407 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.069 24.894 19.754 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.708 23.685 18.499 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.408 24.715 19.143 1.00 0.00 H new ATOM 175 N TYR A 14 20.082 20.105 20.951 1.00 0.00 N ATOM 176 CA TYR A 14 20.264 18.750 21.430 1.00 0.00 C ATOM 177 C TYR A 14 21.491 18.600 22.318 1.00 0.00 C ATOM 178 O TYR A 14 22.245 19.567 22.412 1.00 0.00 O ATOM 179 CB TYR A 14 20.323 17.693 20.332 1.00 0.00 C ATOM 180 CG TYR A 14 19.306 17.760 19.217 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.286 18.864 18.356 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.524 16.628 18.964 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.435 18.901 17.244 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.524 16.738 17.990 1.00 0.00 C ATOM 185 CZ TYR A 14 17.437 17.908 17.209 1.00 0.00 C ATOM 186 OH TYR A 14 16.419 18.031 16.309 1.00 0.00 O ATOM 0 H TYR A 14 20.927 20.416 20.471 1.00 0.00 H new ATOM 0 HA TYR A 14 19.362 18.570 22.016 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.314 17.738 19.881 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.232 16.716 20.806 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.938 19.702 18.553 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.685 15.704 19.500 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.537 19.642 16.465 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.823 15.931 17.838 1.00 0.00 H new ATOM 0 HH TYR A 14 15.807 17.271 16.401 1.00 0.00 H new ATOM 196 N PHE A 15 21.702 17.409 22.884 1.00 0.00 N ATOM 197 CA PHE A 15 22.826 17.223 23.778 1.00 0.00 C ATOM 198 C PHE A 15 24.198 17.526 23.191 1.00 0.00 C ATOM 199 O PHE A 15 24.417 17.567 21.982 1.00 0.00 O ATOM 200 CB PHE A 15 22.770 15.798 24.320 1.00 0.00 C ATOM 201 CG PHE A 15 21.901 15.693 25.551 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.665 16.344 25.633 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.372 14.890 26.597 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.838 16.221 26.756 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.506 14.706 27.680 1.00 0.00 C ATOM 206 CZ PHE A 15 20.280 15.376 27.782 1.00 0.00 C ATOM 0 H PHE A 15 21.121 16.584 22.739 1.00 0.00 H new ATOM 0 HA PHE A 15 22.718 17.965 24.570 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.386 15.132 23.548 1.00 0.00 H new ATOM 0 HB3 PHE A 15 23.779 15.461 24.559 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.340 16.959 24.807 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.352 14.437 26.569 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.901 16.754 26.828 1.00 0.00 H new ATOM 0 HE2 PHE A 15 21.793 14.023 28.466 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.669 15.239 28.662 1.00 0.00 H new ATOM 216 N GLU A 16 25.191 17.842 24.025 1.00 0.00 N ATOM 217 CA GLU A 16 26.472 18.412 23.660 1.00 0.00 C ATOM 218 C GLU A 16 27.418 17.488 22.906 1.00 0.00 C ATOM 219 O GLU A 16 28.304 16.871 23.492 1.00 0.00 O ATOM 220 CB GLU A 16 27.124 18.979 24.918 1.00 0.00 C ATOM 221 CG GLU A 16 28.230 19.975 24.581 1.00 0.00 C ATOM 222 CD GLU A 16 28.737 20.705 25.818 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.524 20.150 26.613 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 28.254 21.839 26.029 1.00 0.00 O ATOM 0 H GLU A 16 25.109 17.695 25.031 1.00 0.00 H new ATOM 0 HA GLU A 16 26.266 19.198 22.934 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.367 19.469 25.531 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.537 18.164 25.513 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.058 19.450 24.105 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.856 20.701 23.859 1.00 0.00 H new ATOM 231 N GLU A 17 27.325 17.445 21.575 1.00 0.00 N ATOM 232 CA GLU A 17 28.235 16.933 20.570 1.00 0.00 C ATOM 233 C GLU A 17 29.342 17.923 20.236 1.00 0.00 C ATOM 234 O GLU A 17 29.164 19.130 20.378 1.00 0.00 O ATOM 235 CB GLU A 17 27.412 16.687 19.309 1.00 0.00 C ATOM 236 CG GLU A 17 28.334 16.128 18.229 1.00 0.00 C ATOM 237 CD GLU A 17 27.571 15.376 17.148 1.00 0.00 C ATOM 238 OE1 GLU A 17 27.311 14.184 17.420 1.00 0.00 O ATOM 239 OE2 GLU A 17 27.431 15.790 15.977 1.00 0.00 O1- ATOM 0 H GLU A 17 26.491 17.823 21.126 1.00 0.00 H new ATOM 0 HA GLU A 17 28.708 16.027 20.949 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.603 15.987 19.516 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.951 17.615 18.970 1.00 0.00 H new ATOM 0 HG2 GLU A 17 28.893 16.945 17.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 29.063 15.460 18.687 1.00 0.00 H new ATOM 246 N SER A 18 30.513 17.434 19.820 1.00 0.00 N ATOM 247 CA SER A 18 31.648 18.196 19.338 1.00 0.00 C ATOM 248 C SER A 18 32.294 19.219 20.261 1.00 0.00 C ATOM 249 O SER A 18 31.983 19.294 21.448 1.00 0.00 O ATOM 250 CB SER A 18 31.384 18.729 17.933 1.00 0.00 C ATOM 251 OG SER A 18 30.545 19.861 17.869 1.00 0.00 O ATOM 0 H SER A 18 30.696 16.431 19.814 1.00 0.00 H new ATOM 0 HA SER A 18 32.445 17.453 19.311 1.00 0.00 H new ATOM 0 HB2 SER A 18 32.339 18.978 17.470 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.939 17.932 17.337 1.00 0.00 H new ATOM 0 HG SER A 18 29.962 19.881 18.656 1.00 0.00 H new ATOM 257 N ARG A 19 33.313 19.859 19.682 1.00 0.00 N ATOM 258 CA ARG A 19 34.123 20.955 20.176 1.00 0.00 C ATOM 259 C ARG A 19 34.521 20.770 21.633 1.00 0.00 C ATOM 260 O ARG A 19 34.242 21.615 22.481 1.00 0.00 O ATOM 261 CB ARG A 19 33.357 22.239 19.866 1.00 0.00 C ATOM 262 CG ARG A 19 34.256 23.469 19.954 1.00 0.00 C ATOM 263 CD ARG A 19 33.623 24.741 19.398 1.00 0.00 C ATOM 264 NE ARG A 19 34.591 25.800 19.111 1.00 0.00 N ATOM 265 CZ ARG A 19 34.321 27.032 18.661 1.00 0.00 C ATOM 266 NH1 ARG A 19 33.140 27.361 18.120 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 35.233 28.013 18.604 1.00 0.00 N ATOM 0 H ARG A 19 33.618 19.583 18.749 1.00 0.00 H new ATOM 0 HA ARG A 19 35.090 20.999 19.675 1.00 0.00 H new ATOM 0 HB2 ARG A 19 32.927 22.174 18.867 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.527 22.345 20.564 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.526 23.635 20.997 1.00 0.00 H new ATOM 0 HG3 ARG A 19 35.181 23.270 19.413 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.082 24.498 18.484 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.890 25.114 20.113 1.00 0.00 H new ATOM 0 HE ARG A 19 35.573 25.577 19.270 1.00 0.00 H new ATOM 0 HH11 ARG A 19 32.404 26.660 18.038 1.00 0.00 H new ATOM 0 HH12 ARG A 19 32.978 28.312 17.790 1.00 0.00 H new ATOM 0 HH21 ARG A 19 36.189 27.839 18.913 1.00 0.00 H new ATOM 0 HH22 ARG A 19 34.971 28.933 18.252 1.00 0.00 H new ATOM 281 N ILE A 20 35.165 19.641 21.938 1.00 0.00 N ATOM 282 CA ILE A 20 35.717 19.303 23.235 1.00 0.00 C ATOM 283 C ILE A 20 36.842 20.287 23.523 1.00 0.00 C ATOM 284 O ILE A 20 37.614 20.731 22.676 1.00 0.00 O ATOM 285 CB ILE A 20 36.179 17.849 23.208 1.00 0.00 C ATOM 286 CG1 ILE A 20 35.071 16.867 22.837 1.00 0.00 C ATOM 287 CG2 ILE A 20 36.744 17.540 24.591 1.00 0.00 C ATOM 288 CD1 ILE A 20 34.041 16.582 23.927 1.00 0.00 C ATOM 0 H ILE A 20 35.319 18.907 21.247 1.00 0.00 H new ATOM 0 HA ILE A 20 34.984 19.384 24.037 1.00 0.00 H new ATOM 0 HB ILE A 20 36.932 17.727 22.429 1.00 0.00 H new ATOM 0 HG12 ILE A 20 34.548 17.253 21.962 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.531 15.924 22.543 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.089 16.506 24.621 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.580 18.208 24.800 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.967 17.685 25.342 1.00 0.00 H new ATOM 0 HD11 ILE A 20 33.303 15.872 23.553 1.00 0.00 H new ATOM 0 HD12 ILE A 20 34.541 16.160 24.799 1.00 0.00 H new ATOM 0 HD13 ILE A 20 33.543 17.510 24.208 1.00 0.00 H new ATOM 300 N ASN A 21 36.908 20.709 24.788 1.00 0.00 N ATOM 301 CA ASN A 21 37.935 21.483 25.457 1.00 0.00 C ATOM 302 C ASN A 21 38.595 20.714 26.593 1.00 0.00 C ATOM 303 O ASN A 21 38.015 19.797 27.170 1.00 0.00 O ATOM 304 CB ASN A 21 37.244 22.763 25.918 1.00 0.00 C ATOM 305 CG ASN A 21 36.529 23.545 24.825 1.00 0.00 C ATOM 306 OD1 ASN A 21 37.110 23.979 23.833 1.00 0.00 O ATOM 307 ND2 ASN A 21 35.212 23.733 24.943 1.00 0.00 N ATOM 0 H ASN A 21 36.151 20.486 25.435 1.00 0.00 H new ATOM 0 HA ASN A 21 38.765 21.711 24.788 1.00 0.00 H new ATOM 0 HB2 ASN A 21 36.520 22.507 26.692 1.00 0.00 H new ATOM 0 HB3 ASN A 21 37.988 23.412 26.379 1.00 0.00 H new ATOM 0 HD21 ASN A 21 34.701 24.232 24.215 1.00 0.00 H new ATOM 0 HD22 ASN A 21 34.717 23.378 25.761 1.00 0.00 H new ATOM 314 N GLN A 22 39.721 21.213 27.105 1.00 0.00 N ATOM 315 CA GLN A 22 40.597 20.630 28.101 1.00 0.00 C ATOM 316 C GLN A 22 40.731 19.114 28.067 1.00 0.00 C ATOM 317 O GLN A 22 40.318 18.470 29.028 1.00 0.00 O ATOM 318 CB GLN A 22 40.276 21.187 29.486 1.00 0.00 C ATOM 319 CG GLN A 22 41.226 20.868 30.636 1.00 0.00 C ATOM 320 CD GLN A 22 41.086 21.857 31.785 1.00 0.00 C ATOM 321 OE1 GLN A 22 41.696 22.924 31.774 1.00 0.00 O ATOM 322 NE2 GLN A 22 40.220 21.636 32.777 1.00 0.00 N ATOM 0 H GLN A 22 40.068 22.122 26.798 1.00 0.00 H new ATOM 0 HA GLN A 22 41.604 20.947 27.828 1.00 0.00 H new ATOM 0 HB2 GLN A 22 40.211 22.272 29.400 1.00 0.00 H new ATOM 0 HB3 GLN A 22 39.285 20.830 29.766 1.00 0.00 H new ATOM 0 HG2 GLN A 22 41.028 19.860 31.000 1.00 0.00 H new ATOM 0 HG3 GLN A 22 42.253 20.880 30.271 1.00 0.00 H new ATOM 0 HE21 GLN A 22 39.699 20.760 32.813 1.00 0.00 H new ATOM 0 HE22 GLN A 22 40.080 22.343 33.498 1.00 0.00 H new ATOM 331 N ASP A 23 41.233 18.557 26.962 1.00 0.00 N ATOM 332 CA ASP A 23 41.404 17.154 26.641 1.00 0.00 C ATOM 333 C ASP A 23 40.156 16.307 26.433 1.00 0.00 C ATOM 334 O ASP A 23 39.826 15.959 25.279 1.00 0.00 O ATOM 335 CB ASP A 23 42.477 16.472 27.484 1.00 0.00 C ATOM 336 CG ASP A 23 43.851 17.118 27.376 1.00 0.00 C ATOM 337 OD1 ASP A 23 44.462 17.068 26.286 1.00 0.00 O ATOM 338 OD2 ASP A 23 44.288 17.808 28.322 1.00 0.00 O1- ATOM 339 OXT ASP A 23 39.556 15.829 27.420 1.00 0.00 O ATOM 0 H ASP A 23 41.561 19.146 26.197 1.00 0.00 H new ATOM 0 HA ASP A 23 41.779 17.211 25.619 1.00 0.00 H new ATOM 0 HB2 ASP A 23 42.164 16.480 28.528 1.00 0.00 H new ATOM 0 HB3 ASP A 23 42.553 15.427 27.182 1.00 0.00 H new TER 344 ASP A 23