USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 133 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+ -122:sc= 0.217 (180deg=-0.0314) USER MOD Single : A 3 SER OG : rot -100:sc= -0.385 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-2.4!) USER MOD Single : A 12 GLN : amide:sc= -0.395 X(o=-0.39,f=-0.27) USER MOD Single : A 13 THR OG1 : rot -154:sc= 0.645 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.774 0.793 -0.902 1.00 20.14 N ATOM 2 CA GLY A 1 2.199 0.345 -2.219 1.00 54.03 C ATOM 3 C GLY A 1 2.811 -1.028 -2.225 1.00 23.43 C ATOM 4 O GLY A 1 3.188 -1.507 -1.167 1.00 54.03 O ATOM 0 H2 GLY A 1 0.758 1.014 -0.922 1.00 20.14 H new ATOM 0 HA2 GLY A 1 1.340 0.352 -2.890 1.00 54.03 H new ATOM 0 HA3 GLY A 1 2.922 1.056 -2.619 1.00 54.03 H new ATOM 8 N LEU A 2 2.930 -1.638 -3.427 1.00 13.33 N ATOM 9 CA LEU A 2 3.651 -2.898 -3.582 1.00 44.34 C ATOM 10 C LEU A 2 4.651 -2.764 -4.717 1.00 64.33 C ATOM 11 O LEU A 2 5.005 -3.778 -5.297 1.00 70.20 O ATOM 12 CB LEU A 2 2.601 -3.998 -3.913 1.00 55.34 C ATOM 13 CG LEU A 2 1.433 -4.099 -2.884 1.00 51.42 C ATOM 14 CD1 LEU A 2 0.294 -4.990 -3.455 1.00 42.24 C ATOM 15 CD2 LEU A 2 1.910 -4.674 -1.521 1.00 71.52 C ATOM 0 H LEU A 2 2.534 -1.271 -4.292 1.00 13.33 H new ATOM 0 HA LEU A 2 4.194 -3.158 -2.673 1.00 44.34 H new ATOM 0 HB2 LEU A 2 2.184 -3.801 -4.901 1.00 55.34 H new ATOM 0 HB3 LEU A 2 3.107 -4.962 -3.967 1.00 55.34 H new ATOM 0 HG LEU A 2 1.061 -3.089 -2.711 1.00 51.42 H new ATOM 0 HD11 LEU A 2 -0.516 -5.054 -2.729 1.00 42.24 H new ATOM 0 HD12 LEU A 2 -0.081 -4.552 -4.380 1.00 42.24 H new ATOM 0 HD13 LEU A 2 0.680 -5.989 -3.657 1.00 42.24 H new ATOM 0 HD21 LEU A 2 1.066 -4.728 -0.833 1.00 71.52 H new ATOM 0 HD22 LEU A 2 2.320 -5.673 -1.671 1.00 71.52 H new ATOM 0 HD23 LEU A 2 2.679 -4.025 -1.102 1.00 71.52 H new ATOM 27 N SER A 3 5.098 -1.534 -5.082 1.00 71.32 N ATOM 28 CA SER A 3 5.886 -1.344 -6.304 1.00 64.23 C ATOM 29 C SER A 3 6.676 -0.048 -6.198 1.00 21.20 C ATOM 30 O SER A 3 6.746 0.459 -5.090 1.00 12.44 O ATOM 31 CB SER A 3 4.915 -1.354 -7.520 1.00 31.25 C ATOM 32 OG SER A 3 4.062 -2.510 -7.555 1.00 43.21 O ATOM 0 H SER A 3 4.925 -0.680 -4.551 1.00 71.32 H new ATOM 0 HA SER A 3 6.608 -2.149 -6.441 1.00 64.23 H new ATOM 0 HB2 SER A 3 4.298 -0.456 -7.491 1.00 31.25 H new ATOM 0 HB3 SER A 3 5.496 -1.312 -8.441 1.00 31.25 H new ATOM 0 HG SER A 3 4.421 -3.162 -8.192 1.00 43.21 H new ATOM 38 N GLN A 4 7.270 0.492 -7.297 1.00 21.23 N ATOM 39 CA GLN A 4 8.087 1.698 -7.225 1.00 74.24 C ATOM 40 C GLN A 4 7.445 2.837 -8.011 1.00 21.20 C ATOM 41 O GLN A 4 8.100 3.491 -8.821 1.00 52.22 O ATOM 42 CB GLN A 4 9.492 1.420 -7.762 1.00 52.22 C ATOM 43 CG GLN A 4 9.500 0.753 -9.128 1.00 45.11 C ATOM 44 CD GLN A 4 9.818 -0.727 -9.053 1.00 35.45 C ATOM 45 OE1 GLN A 4 9.027 -1.518 -8.537 1.00 55.11 O ATOM 46 NE2 GLN A 4 10.980 -1.111 -9.567 1.00 72.34 N ATOM 0 H GLN A 4 7.188 0.099 -8.235 1.00 21.23 H new ATOM 0 HA GLN A 4 8.158 1.997 -6.179 1.00 74.24 H new ATOM 0 HB2 GLN A 4 10.041 2.359 -7.822 1.00 52.22 H new ATOM 0 HB3 GLN A 4 10.024 0.785 -7.054 1.00 52.22 H new ATOM 0 HG2 GLN A 4 8.527 0.888 -9.600 1.00 45.11 H new ATOM 0 HG3 GLN A 4 10.234 1.247 -9.765 1.00 45.11 H new ATOM 0 HE21 GLN A 4 11.605 -0.422 -9.985 1.00 72.34 H new ATOM 0 HE22 GLN A 4 11.248 -2.095 -9.544 1.00 72.34 H new ATOM 55 N GLY A 5 6.115 3.043 -7.892 1.00 72.35 N ATOM 56 CA GLY A 5 5.491 4.141 -8.623 1.00 61.23 C ATOM 57 C GLY A 5 5.808 5.469 -7.968 1.00 31.53 C ATOM 58 O GLY A 5 6.923 5.640 -7.502 1.00 21.10 O ATOM 0 H GLY A 5 5.484 2.483 -7.319 1.00 72.35 H new ATOM 0 HA2 GLY A 5 5.844 4.145 -9.654 1.00 61.23 H new ATOM 0 HA3 GLY A 5 4.411 3.995 -8.656 1.00 61.23 H new ATOM 62 N VAL A 6 4.834 6.413 -7.956 1.00 33.11 N ATOM 63 CA VAL A 6 5.048 7.773 -7.475 1.00 74.24 C ATOM 64 C VAL A 6 4.198 8.060 -6.243 1.00 14.12 C ATOM 65 O VAL A 6 4.515 8.948 -5.452 1.00 32.32 O ATOM 66 CB VAL A 6 4.720 8.811 -8.565 1.00 11.12 C ATOM 67 CG1 VAL A 6 5.359 8.417 -9.888 1.00 2.23 C ATOM 68 CG2 VAL A 6 3.214 8.967 -8.716 1.00 63.33 C ATOM 0 H VAL A 6 3.884 6.238 -8.282 1.00 33.11 H new ATOM 0 HA VAL A 6 6.103 7.854 -7.212 1.00 74.24 H new ATOM 0 HB VAL A 6 5.133 9.773 -8.262 1.00 11.12 H new ATOM 0 HG11 VAL A 6 5.116 9.162 -10.646 1.00 2.23 H new ATOM 0 HG12 VAL A 6 6.441 8.362 -9.767 1.00 2.23 H new ATOM 0 HG13 VAL A 6 4.978 7.445 -10.201 1.00 2.23 H new ATOM 0 HG21 VAL A 6 3.000 9.704 -9.490 1.00 63.33 H new ATOM 0 HG22 VAL A 6 2.775 8.009 -8.996 1.00 63.33 H new ATOM 0 HG23 VAL A 6 2.786 9.300 -7.770 1.00 63.33 H new ATOM 78 N GLU A 7 3.080 7.336 -5.965 1.00 65.54 N ATOM 79 CA GLU A 7 2.204 7.676 -4.837 1.00 64.23 C ATOM 80 C GLU A 7 2.574 6.778 -3.669 1.00 64.32 C ATOM 81 O GLU A 7 2.394 5.583 -3.838 1.00 34.43 O ATOM 82 CB GLU A 7 0.685 7.574 -5.197 1.00 12.05 C ATOM 83 CG GLU A 7 0.255 6.312 -5.999 1.00 53.32 C ATOM 84 CD GLU A 7 -1.246 6.188 -6.059 1.00 10.31 C ATOM 85 OE1 GLU A 7 -1.863 5.927 -4.991 1.00 32.32 O ATOM 86 OE2 GLU A 7 -1.824 6.345 -7.170 1.00 11.30 O ATOM 0 H GLU A 7 2.777 6.526 -6.505 1.00 65.54 H new ATOM 0 HA GLU A 7 2.358 8.721 -4.567 1.00 64.23 H new ATOM 0 HB2 GLU A 7 0.110 7.605 -4.271 1.00 12.05 H new ATOM 0 HB3 GLU A 7 0.409 8.457 -5.773 1.00 12.05 H new ATOM 0 HG2 GLU A 7 0.659 6.366 -7.010 1.00 53.32 H new ATOM 0 HG3 GLU A 7 0.678 5.421 -5.534 1.00 53.32 H new ATOM 93 N PRO A 8 3.098 7.227 -2.494 1.00 75.15 N ATOM 94 CA PRO A 8 3.509 6.274 -1.473 1.00 61.34 C ATOM 95 C PRO A 8 2.324 5.720 -0.722 1.00 64.11 C ATOM 96 O PRO A 8 1.241 6.262 -0.876 1.00 64.00 O ATOM 97 CB PRO A 8 4.369 7.171 -0.551 1.00 53.43 C ATOM 98 CG PRO A 8 3.706 8.559 -0.701 1.00 33.42 C ATOM 99 CD PRO A 8 3.324 8.635 -2.201 1.00 10.05 C ATOM 0 HA PRO A 8 4.026 5.400 -1.869 1.00 61.34 H new ATOM 0 HB2 PRO A 8 4.350 6.824 0.482 1.00 53.43 H new ATOM 0 HB3 PRO A 8 5.413 7.187 -0.863 1.00 53.43 H new ATOM 0 HG2 PRO A 8 2.829 8.653 -0.061 1.00 33.42 H new ATOM 0 HG3 PRO A 8 4.391 9.360 -0.423 1.00 33.42 H new ATOM 0 HD2 PRO A 8 2.434 9.241 -2.371 1.00 10.05 H new ATOM 0 HD3 PRO A 8 4.121 9.062 -2.810 1.00 10.05 H new ATOM 107 N ASP A 9 2.527 4.652 0.091 1.00 54.33 N ATOM 108 CA ASP A 9 1.441 4.096 0.904 1.00 34.34 C ATOM 109 C ASP A 9 1.728 4.406 2.358 1.00 75.34 C ATOM 110 O ASP A 9 0.930 5.095 2.976 1.00 4.33 O ATOM 111 CB ASP A 9 1.260 2.561 0.709 1.00 10.54 C ATOM 112 CG ASP A 9 1.556 2.114 -0.699 1.00 5.11 C ATOM 113 OD1 ASP A 9 1.605 2.935 -1.603 1.00 43.43 O ATOM 0 H ASP A 9 3.421 4.173 0.193 1.00 54.33 H new ATOM 0 HA ASP A 9 0.507 4.556 0.582 1.00 34.34 H new ATOM 0 HB2 ASP A 9 1.917 2.031 1.399 1.00 10.54 H new ATOM 0 HB3 ASP A 9 0.237 2.284 0.966 1.00 10.54 H new ATOM 118 N ILE A 10 2.857 3.897 2.916 1.00 11.34 N ATOM 119 CA ILE A 10 3.148 4.062 4.342 1.00 23.40 C ATOM 120 C ILE A 10 4.651 4.210 4.519 1.00 33.24 C ATOM 121 O ILE A 10 5.083 5.276 4.930 1.00 4.11 O ATOM 122 CB ILE A 10 2.579 2.887 5.202 1.00 24.30 C ATOM 123 CG1 ILE A 10 1.069 2.636 4.901 1.00 54.21 C ATOM 124 CG2 ILE A 10 2.827 3.168 6.712 1.00 50.15 C ATOM 125 CD1 ILE A 10 0.460 1.439 5.681 1.00 53.51 C ATOM 0 H ILE A 10 3.565 3.377 2.398 1.00 11.34 H new ATOM 0 HA ILE A 10 2.649 4.961 4.702 1.00 23.40 H new ATOM 0 HB ILE A 10 3.106 1.972 4.932 1.00 24.30 H new ATOM 0 HG12 ILE A 10 0.506 3.538 5.142 1.00 54.21 H new ATOM 0 HG13 ILE A 10 0.946 2.460 3.832 1.00 54.21 H new ATOM 0 HG21 ILE A 10 2.428 2.345 7.305 1.00 50.15 H new ATOM 0 HG22 ILE A 10 3.898 3.261 6.894 1.00 50.15 H new ATOM 0 HG23 ILE A 10 2.329 4.095 6.996 1.00 50.15 H new ATOM 0 HD11 ILE A 10 -0.592 1.330 5.417 1.00 53.51 H new ATOM 0 HD12 ILE A 10 0.996 0.526 5.422 1.00 53.51 H new ATOM 0 HD13 ILE A 10 0.548 1.620 6.752 1.00 53.51 H new ATOM 137 N GLY A 11 5.465 3.166 4.217 1.00 34.20 N ATOM 138 CA GLY A 11 6.917 3.272 4.358 1.00 72.15 C ATOM 139 C GLY A 11 7.499 3.682 3.027 1.00 34.31 C ATOM 140 O GLY A 11 6.914 4.556 2.406 1.00 14.20 O ATOM 0 H GLY A 11 5.136 2.261 3.881 1.00 34.20 H new ATOM 0 HA2 GLY A 11 7.171 4.005 5.124 1.00 72.15 H new ATOM 0 HA3 GLY A 11 7.337 2.318 4.677 1.00 72.15 H new ATOM 144 N GLN A 12 8.631 3.086 2.573 1.00 41.41 N ATOM 145 CA GLN A 12 9.199 3.452 1.277 1.00 21.03 C ATOM 146 C GLN A 12 8.662 2.484 0.245 1.00 71.44 C ATOM 147 O GLN A 12 9.426 1.702 -0.299 1.00 22.54 O ATOM 148 CB GLN A 12 10.756 3.461 1.293 1.00 24.13 C ATOM 149 CG GLN A 12 11.357 4.399 2.377 1.00 70.20 C ATOM 150 CD GLN A 12 11.431 3.714 3.724 1.00 73.14 C ATOM 151 OE1 GLN A 12 12.320 2.896 3.904 1.00 74.43 O ATOM 152 NE2 GLN A 12 10.530 4.007 4.688 1.00 11.21 N ATOM 0 H GLN A 12 9.148 2.368 3.081 1.00 41.41 H new ATOM 0 HA GLN A 12 8.903 4.471 1.029 1.00 21.03 H new ATOM 0 HB2 GLN A 12 11.116 2.446 1.461 1.00 24.13 H new ATOM 0 HB3 GLN A 12 11.120 3.770 0.313 1.00 24.13 H new ATOM 0 HG2 GLN A 12 12.355 4.715 2.073 1.00 70.20 H new ATOM 0 HG3 GLN A 12 10.748 5.299 2.459 1.00 70.20 H new ATOM 0 HE21 GLN A 12 9.798 4.695 4.510 1.00 11.21 H new ATOM 0 HE22 GLN A 12 10.582 3.541 5.594 1.00 11.21 H new ATOM 161 N THR A 13 7.339 2.533 -0.039 1.00 73.42 N ATOM 162 CA THR A 13 6.754 1.664 -1.062 1.00 74.42 C ATOM 163 C THR A 13 5.705 2.452 -1.807 1.00 5.12 C ATOM 164 O THR A 13 5.201 3.397 -1.222 1.00 75.41 O ATOM 165 CB THR A 13 6.155 0.368 -0.451 1.00 74.01 C ATOM 166 OG1 THR A 13 5.621 -0.478 -1.485 1.00 72.15 O ATOM 167 CG2 THR A 13 5.018 0.685 0.555 1.00 23.32 C ATOM 0 H THR A 13 6.675 3.156 0.421 1.00 73.42 H new ATOM 0 HA THR A 13 7.536 1.341 -1.749 1.00 74.42 H new ATOM 0 HB THR A 13 6.965 -0.140 0.072 1.00 74.01 H new ATOM 0 HG1 THR A 13 4.919 -1.050 -1.110 1.00 72.15 H new ATOM 0 HG21 THR A 13 4.623 -0.246 0.962 1.00 23.32 H new ATOM 0 HG22 THR A 13 5.410 1.298 1.366 1.00 23.32 H new ATOM 0 HG23 THR A 13 4.221 1.225 0.045 1.00 23.32 H new ATOM 175 N TYR A 14 5.386 2.107 -3.077 1.00 74.22 N ATOM 176 CA TYR A 14 4.513 2.954 -3.889 1.00 72.23 C ATOM 177 C TYR A 14 3.623 2.109 -4.779 1.00 54.33 C ATOM 178 O TYR A 14 4.089 1.080 -5.239 1.00 62.51 O ATOM 179 CB TYR A 14 5.411 3.875 -4.754 1.00 14.32 C ATOM 180 CG TYR A 14 6.340 4.788 -3.942 1.00 62.32 C ATOM 181 CD1 TYR A 14 7.496 4.276 -3.340 1.00 1.30 C ATOM 182 CD2 TYR A 14 6.062 6.152 -3.812 1.00 12.33 C ATOM 183 CE1 TYR A 14 8.312 5.096 -2.558 1.00 32.22 C ATOM 184 CE2 TYR A 14 6.920 6.992 -3.098 1.00 4.31 C ATOM 185 CZ TYR A 14 8.034 6.460 -2.438 1.00 63.31 C ATOM 186 OH TYR A 14 8.876 7.264 -1.663 1.00 12.24 O ATOM 0 H TYR A 14 5.718 1.263 -3.544 1.00 74.22 H new ATOM 0 HA TYR A 14 3.867 3.548 -3.243 1.00 72.23 H new ATOM 0 HB2 TYR A 14 6.016 3.256 -5.417 1.00 14.32 H new ATOM 0 HB3 TYR A 14 4.775 4.493 -5.388 1.00 14.32 H new ATOM 0 HD1 TYR A 14 7.759 3.238 -3.482 1.00 1.30 H new ATOM 0 HD2 TYR A 14 5.173 6.561 -4.269 1.00 12.33 H new ATOM 0 HE1 TYR A 14 9.162 4.674 -2.043 1.00 32.22 H new ATOM 0 HE2 TYR A 14 6.724 8.053 -3.055 1.00 4.31 H new ATOM 0 HH TYR A 14 8.551 8.188 -1.679 1.00 12.24 H new ATOM 196 N PHE A 15 2.346 2.496 -5.028 1.00 74.42 N ATOM 197 CA PHE A 15 1.475 1.658 -5.857 1.00 2.03 C ATOM 198 C PHE A 15 1.954 1.678 -7.287 1.00 13.25 C ATOM 199 O PHE A 15 2.696 2.581 -7.634 1.00 53.44 O ATOM 200 CB PHE A 15 -0.020 2.076 -5.800 1.00 43.25 C ATOM 201 CG PHE A 15 -0.590 1.789 -4.404 1.00 3.54 C ATOM 202 CD1 PHE A 15 -0.979 0.485 -4.073 1.00 20.13 C ATOM 203 CD2 PHE A 15 -0.722 2.806 -3.452 1.00 52.53 C ATOM 204 CE1 PHE A 15 -1.446 0.189 -2.790 1.00 43.41 C ATOM 205 CE2 PHE A 15 -1.207 2.516 -2.173 1.00 64.01 C ATOM 206 CZ PHE A 15 -1.553 1.205 -1.835 1.00 71.22 C ATOM 0 H PHE A 15 1.918 3.353 -4.677 1.00 74.42 H new ATOM 0 HA PHE A 15 1.535 0.649 -5.449 1.00 2.03 H new ATOM 0 HB2 PHE A 15 -0.119 3.136 -6.032 1.00 43.25 H new ATOM 0 HB3 PHE A 15 -0.588 1.530 -6.553 1.00 43.25 H new ATOM 0 HD1 PHE A 15 -0.918 -0.297 -4.815 1.00 20.13 H new ATOM 0 HD2 PHE A 15 -0.448 3.819 -3.706 1.00 52.53 H new ATOM 0 HE1 PHE A 15 -1.724 -0.823 -2.536 1.00 43.41 H new ATOM 0 HE2 PHE A 15 -1.314 3.307 -1.445 1.00 64.01 H new ATOM 0 HZ PHE A 15 -1.902 0.977 -0.839 1.00 71.22 H new ATOM 216 N GLU A 16 1.539 0.689 -8.115 1.00 0.31 N ATOM 217 CA GLU A 16 1.983 0.631 -9.511 1.00 71.15 C ATOM 218 C GLU A 16 0.956 1.371 -10.342 1.00 52.52 C ATOM 219 O GLU A 16 -0.005 1.864 -9.772 1.00 34.33 O ATOM 220 CB GLU A 16 2.151 -0.868 -9.925 1.00 41.00 C ATOM 221 CG GLU A 16 3.332 -1.179 -10.892 1.00 41.14 C ATOM 222 CD GLU A 16 3.691 -2.645 -10.868 1.00 1.51 C ATOM 223 OE1 GLU A 16 2.756 -3.490 -10.866 1.00 65.41 O ATOM 224 OE2 GLU A 16 4.911 -2.966 -10.851 1.00 33.13 O ATOM 0 H GLU A 16 0.908 -0.063 -7.838 1.00 0.31 H new ATOM 0 HA GLU A 16 2.951 1.108 -9.665 1.00 71.15 H new ATOM 0 HB2 GLU A 16 2.281 -1.462 -9.020 1.00 41.00 H new ATOM 0 HB3 GLU A 16 1.225 -1.201 -10.394 1.00 41.00 H new ATOM 0 HG2 GLU A 16 3.061 -0.886 -11.906 1.00 41.14 H new ATOM 0 HG3 GLU A 16 4.201 -0.585 -10.610 1.00 41.14 H new ATOM 231 N GLU A 17 1.140 1.447 -11.683 1.00 43.24 N ATOM 232 CA GLU A 17 0.181 2.091 -12.573 1.00 42.02 C ATOM 233 C GLU A 17 -0.693 1.054 -13.273 1.00 11.14 C ATOM 234 O GLU A 17 -0.987 1.175 -14.462 1.00 11.02 O ATOM 235 CB GLU A 17 0.910 2.945 -13.613 1.00 60.42 C ATOM 236 CG GLU A 17 1.860 2.151 -14.495 1.00 32.05 C ATOM 237 CD GLU A 17 2.425 2.976 -15.635 1.00 14.05 C ATOM 238 OE1 GLU A 17 3.320 3.808 -15.377 1.00 70.11 O ATOM 239 OE2 GLU A 17 1.972 2.790 -16.783 1.00 53.42 O ATOM 0 H GLU A 17 1.955 1.063 -12.161 1.00 43.24 H new ATOM 0 HA GLU A 17 -0.460 2.734 -11.970 1.00 42.02 H new ATOM 0 HB2 GLU A 17 0.173 3.443 -14.243 1.00 60.42 H new ATOM 0 HB3 GLU A 17 1.471 3.726 -13.100 1.00 60.42 H new ATOM 0 HG2 GLU A 17 2.680 1.769 -13.887 1.00 32.05 H new ATOM 0 HG3 GLU A 17 1.335 1.287 -14.902 1.00 32.05 H new ATOM 246 N SER A 18 -1.105 0.035 -12.525 1.00 64.23 N ATOM 247 CA SER A 18 -1.941 -1.026 -13.074 1.00 34.14 C ATOM 248 C SER A 18 -3.344 -0.509 -13.377 1.00 73.24 C ATOM 249 O SER A 18 -3.909 0.272 -12.612 1.00 10.41 O ATOM 250 CB SER A 18 -2.019 -2.200 -12.096 1.00 22.31 C ATOM 251 OG SER A 18 -1.249 -3.298 -12.555 1.00 51.12 O ATOM 0 H SER A 18 -0.874 -0.078 -11.538 1.00 64.23 H new ATOM 0 HA SER A 18 -1.488 -1.367 -14.005 1.00 34.14 H new ATOM 0 HB2 SER A 18 -1.661 -1.885 -11.116 1.00 22.31 H new ATOM 0 HB3 SER A 18 -3.058 -2.506 -11.973 1.00 22.31 H new ATOM 0 HG SER A 18 -1.314 -4.035 -11.912 1.00 51.12 H new ATOM 257 N ARG A 19 -3.901 -0.952 -14.500 1.00 42.43 N ATOM 258 CA ARG A 19 -5.237 -0.534 -14.907 1.00 41.41 C ATOM 259 C ARG A 19 -6.263 -1.550 -14.498 1.00 0.00 C ATOM 260 O ARG A 19 -7.201 -1.220 -13.774 1.00 0.00 O ATOM 261 CB ARG A 19 -5.289 -0.322 -16.421 1.00 52.52 C ATOM 262 CG ARG A 19 -6.210 0.811 -16.846 1.00 63.12 C ATOM 263 CD ARG A 19 -5.929 1.251 -18.275 1.00 32.53 C ATOM 264 NE ARG A 19 -5.028 2.398 -18.327 1.00 44.21 N ATOM 265 CZ ARG A 19 -5.413 3.647 -18.088 1.00 62.14 C ATOM 266 NH1 ARG A 19 -6.676 3.907 -17.782 1.00 52.31 N ATOM 267 NH2 ARG A 19 -4.533 4.638 -18.155 1.00 52.14 N ATOM 268 OXT ARG A 19 -6.158 -2.812 -14.919 1.00 0.00 O ATOM 0 H ARG A 19 -3.447 -1.600 -15.144 1.00 42.43 H new ATOM 0 HA ARG A 19 -5.464 0.408 -14.407 1.00 41.41 H new ATOM 0 HB2 ARG A 19 -4.282 -0.117 -16.785 1.00 52.52 H new ATOM 0 HB3 ARG A 19 -5.619 -1.245 -16.898 1.00 52.52 H new ATOM 0 HG2 ARG A 19 -7.248 0.489 -16.761 1.00 63.12 H new ATOM 0 HG3 ARG A 19 -6.082 1.658 -16.172 1.00 63.12 H new ATOM 0 HD2 ARG A 19 -5.492 0.421 -18.830 1.00 32.53 H new ATOM 0 HD3 ARG A 19 -6.868 1.505 -18.767 1.00 32.53 H new ATOM 0 HE ARG A 19 -4.049 2.232 -18.560 1.00 44.21 H new ATOM 0 HH11 ARG A 19 -7.355 3.147 -17.730 1.00 52.31 H new ATOM 0 HH12 ARG A 19 -6.969 4.867 -17.599 1.00 52.31 H new ATOM 0 HH21 ARG A 19 -3.560 4.441 -18.390 1.00 52.14 H new ATOM 0 HH22 ARG A 19 -4.829 5.597 -17.971 1.00 52.14 H new TER 282 ARG A 19