USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 175 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 Single : A 1 MET CE :methyl -161:sc=-0.00439 (180deg=-0.393) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -100:sc=-4.33e-05 (180deg=-0.686) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0464 X(o=-0.046,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 23.426 -4.481 -12.615 1.00 0.00 N ATOM 2 CA MET A 1 23.436 -5.973 -12.601 1.00 0.00 C ATOM 3 C MET A 1 21.996 -6.495 -12.500 1.00 0.00 C ATOM 4 O MET A 1 21.307 -6.255 -11.523 1.00 0.00 O ATOM 5 CB MET A 1 24.252 -6.471 -11.400 1.00 0.00 C ATOM 6 CG MET A 1 25.228 -7.559 -11.857 1.00 0.00 C ATOM 7 SD MET A 1 24.483 -9.187 -11.592 1.00 0.00 S ATOM 8 CE MET A 1 24.145 -9.571 -13.328 1.00 0.00 C ATOM 0 H1 MET A 1 24.402 -4.128 -12.683 1.00 0.00 H new ATOM 0 H2 MET A 1 22.878 -4.145 -13.433 1.00 0.00 H new ATOM 0 H3 MET A 1 22.991 -4.129 -11.739 1.00 0.00 H new ATOM 0 HA MET A 1 23.889 -6.341 -13.521 1.00 0.00 H new ATOM 0 HB2 MET A 1 24.800 -5.642 -10.951 1.00 0.00 H new ATOM 0 HB3 MET A 1 23.585 -6.865 -10.633 1.00 0.00 H new ATOM 0 HG2 MET A 1 25.471 -7.425 -12.911 1.00 0.00 H new ATOM 0 HG3 MET A 1 26.163 -7.480 -11.302 1.00 0.00 H new ATOM 0 HE1 MET A 1 23.396 -10.360 -13.387 1.00 0.00 H new ATOM 0 HE2 MET A 1 23.773 -8.679 -13.832 1.00 0.00 H new ATOM 0 HE3 MET A 1 25.063 -9.905 -13.812 1.00 0.00 H new ATOM 20 N GLU A 2 21.541 -7.203 -13.506 1.00 0.00 N ATOM 21 CA GLU A 2 20.148 -7.746 -13.487 1.00 0.00 C ATOM 22 C GLU A 2 20.188 -9.264 -13.283 1.00 0.00 C ATOM 23 O GLU A 2 20.852 -9.981 -14.013 1.00 0.00 O ATOM 24 CB GLU A 2 19.457 -7.425 -14.817 1.00 0.00 C ATOM 25 CG GLU A 2 18.671 -6.114 -14.688 1.00 0.00 C ATOM 26 CD GLU A 2 19.638 -4.924 -14.710 1.00 0.00 C ATOM 27 OE1 GLU A 2 20.077 -4.559 -15.790 1.00 0.00 O ATOM 28 OE2 GLU A 2 19.921 -4.394 -13.647 1.00 0.00 O ATOM 0 H GLU A 2 22.078 -7.429 -14.343 1.00 0.00 H new ATOM 0 HA GLU A 2 19.593 -7.288 -12.668 1.00 0.00 H new ATOM 0 HB2 GLU A 2 20.198 -7.339 -15.612 1.00 0.00 H new ATOM 0 HB3 GLU A 2 18.785 -8.237 -15.094 1.00 0.00 H new ATOM 0 HG2 GLU A 2 17.954 -6.027 -15.505 1.00 0.00 H new ATOM 0 HG3 GLU A 2 18.099 -6.112 -13.760 1.00 0.00 H new ATOM 35 N VAL A 3 19.478 -9.756 -12.294 1.00 0.00 N ATOM 36 CA VAL A 3 19.461 -11.229 -12.026 1.00 0.00 C ATOM 37 C VAL A 3 18.016 -11.693 -11.803 1.00 0.00 C ATOM 38 O VAL A 3 17.283 -11.111 -11.021 1.00 0.00 O ATOM 39 CB VAL A 3 20.305 -11.550 -10.782 1.00 0.00 C ATOM 40 CG1 VAL A 3 21.792 -11.453 -11.134 1.00 0.00 C ATOM 41 CG2 VAL A 3 19.986 -10.557 -9.657 1.00 0.00 C ATOM 0 H VAL A 3 18.908 -9.197 -11.659 1.00 0.00 H new ATOM 0 HA VAL A 3 19.883 -11.752 -12.884 1.00 0.00 H new ATOM 0 HB VAL A 3 20.070 -12.560 -10.446 1.00 0.00 H new ATOM 0 HG11 VAL A 3 22.390 -11.681 -10.252 1.00 0.00 H new ATOM 0 HG12 VAL A 3 22.026 -12.166 -11.925 1.00 0.00 H new ATOM 0 HG13 VAL A 3 22.020 -10.444 -11.476 1.00 0.00 H new ATOM 0 HG21 VAL A 3 20.589 -10.794 -8.781 1.00 0.00 H new ATOM 0 HG22 VAL A 3 20.212 -9.544 -9.991 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.929 -10.626 -9.399 1.00 0.00 H new ATOM 51 N ALA A 4 17.607 -12.738 -12.491 1.00 0.00 N ATOM 52 CA ALA A 4 16.210 -13.266 -12.347 1.00 0.00 C ATOM 53 C ALA A 4 15.199 -12.118 -12.502 1.00 0.00 C ATOM 54 O ALA A 4 14.462 -11.790 -11.587 1.00 0.00 O ATOM 55 CB ALA A 4 16.053 -13.924 -10.970 1.00 0.00 C ATOM 0 H ALA A 4 18.189 -13.252 -13.153 1.00 0.00 H new ATOM 0 HA ALA A 4 16.020 -14.008 -13.123 1.00 0.00 H new ATOM 0 HB1 ALA A 4 15.038 -14.308 -10.864 1.00 0.00 H new ATOM 0 HB2 ALA A 4 16.764 -14.745 -10.876 1.00 0.00 H new ATOM 0 HB3 ALA A 4 16.245 -13.187 -10.190 1.00 0.00 H new ATOM 61 N MET A 5 15.164 -11.505 -13.663 1.00 0.00 N ATOM 62 CA MET A 5 14.210 -10.377 -13.896 1.00 0.00 C ATOM 63 C MET A 5 12.870 -10.941 -14.394 1.00 0.00 C ATOM 64 O MET A 5 12.487 -10.756 -15.538 1.00 0.00 O ATOM 65 CB MET A 5 14.801 -9.415 -14.938 1.00 0.00 C ATOM 66 CG MET A 5 16.007 -8.685 -14.340 1.00 0.00 C ATOM 67 SD MET A 5 15.439 -7.487 -13.107 1.00 0.00 S ATOM 68 CE MET A 5 15.075 -6.133 -14.251 1.00 0.00 C ATOM 0 H MET A 5 15.757 -11.739 -14.459 1.00 0.00 H new ATOM 0 HA MET A 5 14.045 -9.833 -12.966 1.00 0.00 H new ATOM 0 HB2 MET A 5 15.103 -9.968 -15.828 1.00 0.00 H new ATOM 0 HB3 MET A 5 14.046 -8.694 -15.251 1.00 0.00 H new ATOM 0 HG2 MET A 5 16.687 -9.401 -13.880 1.00 0.00 H new ATOM 0 HG3 MET A 5 16.564 -8.176 -15.127 1.00 0.00 H new ATOM 0 HE1 MET A 5 15.897 -5.417 -14.240 1.00 0.00 H new ATOM 0 HE2 MET A 5 14.953 -6.531 -15.259 1.00 0.00 H new ATOM 0 HE3 MET A 5 14.155 -5.635 -13.944 1.00 0.00 H new ATOM 78 N VAL A 6 12.158 -11.634 -13.535 1.00 0.00 N ATOM 79 CA VAL A 6 10.840 -12.222 -13.933 1.00 0.00 C ATOM 80 C VAL A 6 9.804 -11.965 -12.832 1.00 0.00 C ATOM 81 O VAL A 6 10.097 -12.073 -11.653 1.00 0.00 O ATOM 82 CB VAL A 6 10.989 -13.737 -14.157 1.00 0.00 C ATOM 83 CG1 VAL A 6 11.762 -13.988 -15.455 1.00 0.00 C ATOM 84 CG2 VAL A 6 11.748 -14.369 -12.984 1.00 0.00 C ATOM 0 H VAL A 6 12.436 -11.818 -12.571 1.00 0.00 H new ATOM 0 HA VAL A 6 10.507 -11.753 -14.859 1.00 0.00 H new ATOM 0 HB VAL A 6 9.998 -14.185 -14.226 1.00 0.00 H new ATOM 0 HG11 VAL A 6 11.868 -15.061 -15.614 1.00 0.00 H new ATOM 0 HG12 VAL A 6 11.219 -13.549 -16.292 1.00 0.00 H new ATOM 0 HG13 VAL A 6 12.750 -13.533 -15.384 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.849 -15.441 -13.151 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.738 -13.919 -12.907 1.00 0.00 H new ATOM 0 HG23 VAL A 6 11.198 -14.196 -12.059 1.00 0.00 H new ATOM 94 N SER A 7 8.595 -11.624 -13.212 1.00 0.00 N ATOM 95 CA SER A 7 7.525 -11.356 -12.201 1.00 0.00 C ATOM 96 C SER A 7 6.532 -12.523 -12.173 1.00 0.00 C ATOM 97 O SER A 7 6.247 -13.134 -13.190 1.00 0.00 O ATOM 98 CB SER A 7 6.787 -10.065 -12.569 1.00 0.00 C ATOM 99 OG SER A 7 7.239 -9.009 -11.731 1.00 0.00 O ATOM 0 H SER A 7 8.303 -11.520 -14.184 1.00 0.00 H new ATOM 0 HA SER A 7 7.980 -11.249 -11.216 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.966 -9.816 -13.615 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.712 -10.202 -12.453 1.00 0.00 H new ATOM 0 HG SER A 7 6.770 -8.181 -11.966 1.00 0.00 H new ATOM 105 N ALA A 8 6.001 -12.828 -11.014 1.00 0.00 N ATOM 106 CA ALA A 8 5.019 -13.949 -10.893 1.00 0.00 C ATOM 107 C ALA A 8 3.740 -13.428 -10.227 1.00 0.00 C ATOM 108 O ALA A 8 3.289 -13.940 -9.215 1.00 0.00 O ATOM 109 CB ALA A 8 5.629 -15.066 -10.050 1.00 0.00 C ATOM 0 H ALA A 8 6.208 -12.344 -10.140 1.00 0.00 H new ATOM 0 HA ALA A 8 4.777 -14.340 -11.881 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.915 -15.885 -9.960 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.538 -15.428 -10.529 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.869 -14.683 -9.058 1.00 0.00 H new ATOM 212 N MET A 17 -1.921 -8.486 -0.622 1.00 0.00 N ATOM 213 CA MET A 17 -2.172 -7.135 -1.209 1.00 0.00 C ATOM 214 C MET A 17 -1.738 -7.123 -2.681 1.00 0.00 C ATOM 215 O MET A 17 -0.829 -7.838 -3.068 1.00 0.00 O ATOM 216 CB MET A 17 -1.369 -6.083 -0.435 1.00 0.00 C ATOM 217 CG MET A 17 -2.302 -5.301 0.493 1.00 0.00 C ATOM 218 SD MET A 17 -1.397 -4.803 1.980 1.00 0.00 S ATOM 219 CE MET A 17 -1.591 -6.353 2.895 1.00 0.00 C ATOM 0 HA MET A 17 -3.235 -6.906 -1.142 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.584 -6.566 0.146 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.878 -5.402 -1.130 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.690 -4.422 -0.021 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.160 -5.916 0.765 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.098 -6.268 3.864 1.00 0.00 H new ATOM 0 HE2 MET A 17 -2.651 -6.557 3.044 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.140 -7.168 2.329 1.00 0.00 H new ATOM 229 N PRO A 18 -2.411 -6.298 -3.449 1.00 0.00 N ATOM 230 CA PRO A 18 -2.088 -6.186 -4.893 1.00 0.00 C ATOM 231 C PRO A 18 -0.612 -5.845 -5.104 1.00 0.00 C ATOM 232 O PRO A 18 -0.022 -5.063 -4.380 1.00 0.00 O ATOM 233 CB PRO A 18 -2.997 -5.064 -5.399 1.00 0.00 C ATOM 234 CG PRO A 18 -3.375 -4.221 -4.167 1.00 0.00 C ATOM 235 CD PRO A 18 -3.116 -5.103 -2.935 1.00 0.00 C ATOM 0 HA PRO A 18 -2.251 -7.121 -5.429 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.484 -4.455 -6.144 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.887 -5.472 -5.878 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.779 -3.310 -4.123 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.420 -3.916 -4.212 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.511 -4.578 -2.196 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.050 -5.378 -2.445 1.00 0.00 H new ATOM 243 N TYR A 19 -0.028 -6.454 -6.099 1.00 0.00 N ATOM 244 CA TYR A 19 1.411 -6.229 -6.418 1.00 0.00 C ATOM 245 C TYR A 19 1.663 -4.743 -6.709 1.00 0.00 C ATOM 246 O TYR A 19 0.926 -4.110 -7.445 1.00 0.00 O ATOM 247 CB TYR A 19 1.755 -7.069 -7.645 1.00 0.00 C ATOM 248 CG TYR A 19 3.245 -7.033 -7.902 1.00 0.00 C ATOM 249 CD1 TYR A 19 4.100 -7.879 -7.186 1.00 0.00 C ATOM 250 CD2 TYR A 19 3.769 -6.156 -8.860 1.00 0.00 C ATOM 251 CE1 TYR A 19 5.478 -7.848 -7.426 1.00 0.00 C ATOM 252 CE2 TYR A 19 5.148 -6.126 -9.101 1.00 0.00 C ATOM 253 CZ TYR A 19 6.003 -6.971 -8.385 1.00 0.00 C ATOM 254 OH TYR A 19 7.361 -6.943 -8.623 1.00 0.00 O ATOM 0 H TYR A 19 -0.499 -7.113 -6.719 1.00 0.00 H new ATOM 0 HA TYR A 19 2.035 -6.518 -5.573 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.430 -8.098 -7.493 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.219 -6.691 -8.516 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.696 -8.556 -6.448 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.110 -5.503 -9.413 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.137 -8.500 -6.872 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.552 -5.450 -9.840 1.00 0.00 H new ATOM 0 HH TYR A 19 7.558 -6.281 -9.318 1.00 0.00 H new ATOM 264 N GLY A 20 2.702 -4.186 -6.126 1.00 0.00 N ATOM 265 CA GLY A 20 3.017 -2.741 -6.346 1.00 0.00 C ATOM 266 C GLY A 20 1.900 -1.883 -5.747 1.00 0.00 C ATOM 267 O GLY A 20 1.356 -1.012 -6.403 1.00 0.00 O ATOM 0 H GLY A 20 3.346 -4.676 -5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.972 -2.490 -5.883 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.116 -2.537 -7.412 1.00 0.00 H new ATOM 271 N TYR A 21 1.550 -2.138 -4.509 1.00 0.00 N ATOM 272 CA TYR A 21 0.460 -1.359 -3.849 1.00 0.00 C ATOM 273 C TYR A 21 0.964 -0.757 -2.556 1.00 0.00 C ATOM 274 O TYR A 21 0.955 0.446 -2.369 1.00 0.00 O ATOM 275 CB TYR A 21 -0.721 -2.290 -3.557 1.00 0.00 C ATOM 276 CG TYR A 21 -1.661 -1.626 -2.580 1.00 0.00 C ATOM 277 CD1 TYR A 21 -2.414 -0.516 -2.976 1.00 0.00 C ATOM 278 CD2 TYR A 21 -1.765 -2.116 -1.274 1.00 0.00 C ATOM 279 CE1 TYR A 21 -3.272 0.105 -2.066 1.00 0.00 C ATOM 280 CE2 TYR A 21 -2.624 -1.499 -0.364 1.00 0.00 C ATOM 281 CZ TYR A 21 -3.378 -0.386 -0.757 1.00 0.00 C ATOM 282 OH TYR A 21 -4.227 0.227 0.143 1.00 0.00 O ATOM 0 H TYR A 21 1.977 -2.858 -3.925 1.00 0.00 H new ATOM 0 HA TYR A 21 0.139 -0.556 -4.512 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.248 -2.526 -4.481 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.361 -3.233 -3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.332 -0.139 -3.985 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.180 -2.972 -0.970 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.853 0.963 -2.370 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.708 -1.880 0.643 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.182 -0.238 1.004 1.00 0.00 H new ATOM 292 N ALA A 22 1.400 -1.592 -1.669 1.00 0.00 N ATOM 293 CA ALA A 22 1.923 -1.111 -0.368 1.00 0.00 C ATOM 294 C ALA A 22 3.114 -0.166 -0.604 1.00 0.00 C ATOM 295 O ALA A 22 3.490 0.598 0.267 1.00 0.00 O ATOM 296 CB ALA A 22 2.356 -2.316 0.448 1.00 0.00 C ATOM 0 H ALA A 22 1.417 -2.605 -1.790 1.00 0.00 H new ATOM 0 HA ALA A 22 1.152 -0.561 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.745 -1.983 1.410 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.501 -2.972 0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.134 -2.859 -0.089 1.00 0.00 H new ATOM 302 N ALA A 23 3.683 -0.191 -1.793 1.00 0.00 N ATOM 303 CA ALA A 23 4.819 0.725 -2.114 1.00 0.00 C ATOM 304 C ALA A 23 4.242 2.080 -2.537 1.00 0.00 C ATOM 305 O ALA A 23 4.827 3.119 -2.296 1.00 0.00 O ATOM 306 CB ALA A 23 5.650 0.136 -3.258 1.00 0.00 C ATOM 0 H ALA A 23 3.404 -0.811 -2.553 1.00 0.00 H new ATOM 0 HA ALA A 23 5.461 0.847 -1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.477 0.807 -3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.043 -0.836 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.021 0.017 -4.141 1.00 0.00 H new ATOM 312 N GLN A 24 3.083 2.057 -3.147 1.00 0.00 N ATOM 313 CA GLN A 24 2.407 3.314 -3.589 1.00 0.00 C ATOM 314 C GLN A 24 1.940 4.090 -2.352 1.00 0.00 C ATOM 315 O GLN A 24 2.239 5.258 -2.193 1.00 0.00 O ATOM 316 CB GLN A 24 1.191 2.942 -4.451 1.00 0.00 C ATOM 317 CG GLN A 24 0.325 4.179 -4.701 1.00 0.00 C ATOM 318 CD GLN A 24 -0.973 4.074 -3.893 1.00 0.00 C ATOM 319 OE1 GLN A 24 -1.801 3.223 -4.158 1.00 0.00 O ATOM 320 NE2 GLN A 24 -1.189 4.909 -2.912 1.00 0.00 N ATOM 0 H GLN A 24 2.568 1.203 -3.361 1.00 0.00 H new ATOM 0 HA GLN A 24 3.095 3.931 -4.168 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.523 2.523 -5.401 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.603 2.172 -3.951 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.870 5.079 -4.417 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.097 4.266 -5.763 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.496 5.623 -2.688 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.051 4.847 -2.370 1.00 0.00 H new ATOM 329 N ALA A 25 1.203 3.436 -1.485 1.00 0.00 N ATOM 330 CA ALA A 25 0.690 4.097 -0.243 1.00 0.00 C ATOM 331 C ALA A 25 1.851 4.651 0.593 1.00 0.00 C ATOM 332 O ALA A 25 1.718 5.674 1.241 1.00 0.00 O ATOM 333 CB ALA A 25 -0.078 3.068 0.590 1.00 0.00 C ATOM 0 H ALA A 25 0.932 2.458 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 25 0.036 4.921 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.455 3.542 1.496 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.914 2.680 0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.588 2.248 0.859 1.00 0.00 H new ATOM 339 N ARG A 26 2.986 3.992 0.578 1.00 0.00 N ATOM 340 CA ARG A 26 4.157 4.486 1.366 1.00 0.00 C ATOM 341 C ARG A 26 4.855 5.592 0.574 1.00 0.00 C ATOM 342 O ARG A 26 5.339 6.556 1.135 1.00 0.00 O ATOM 343 CB ARG A 26 5.138 3.336 1.622 1.00 0.00 C ATOM 344 CG ARG A 26 5.655 3.411 3.061 1.00 0.00 C ATOM 345 CD ARG A 26 6.692 4.534 3.182 1.00 0.00 C ATOM 346 NE ARG A 26 6.068 5.721 3.838 1.00 0.00 N ATOM 347 CZ ARG A 26 6.481 6.111 5.016 1.00 0.00 C ATOM 348 NH1 ARG A 26 6.138 5.439 6.083 1.00 0.00 N ATOM 349 NH2 ARG A 26 7.233 7.174 5.125 1.00 0.00 N ATOM 0 H ARG A 26 3.150 3.133 0.053 1.00 0.00 H new ATOM 0 HA ARG A 26 3.815 4.876 2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.644 2.379 1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.972 3.393 0.922 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.827 3.593 3.746 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.102 2.459 3.347 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.548 4.192 3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.066 4.806 2.195 1.00 0.00 H new ATOM 0 HE ARG A 26 5.319 6.228 3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.549 4.611 5.997 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.460 5.742 7.002 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.498 7.699 4.292 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.555 7.479 6.044 1.00 0.00 H new ATOM 363 N ALA A 27 4.898 5.456 -0.729 1.00 0.00 N ATOM 364 CA ALA A 27 5.549 6.489 -1.586 1.00 0.00 C ATOM 365 C ALA A 27 4.697 7.766 -1.596 1.00 0.00 C ATOM 366 O ALA A 27 5.209 8.859 -1.757 1.00 0.00 O ATOM 367 CB ALA A 27 5.673 5.942 -3.007 1.00 0.00 C ATOM 0 H ALA A 27 4.505 4.664 -1.238 1.00 0.00 H new ATOM 0 HA ALA A 27 6.537 6.726 -1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.148 6.688 -3.644 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.279 5.036 -2.996 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.681 5.711 -3.396 1.00 0.00 H new ATOM 373 N ARG A 28 3.404 7.635 -1.410 1.00 0.00 N ATOM 374 CA ARG A 28 2.513 8.833 -1.387 1.00 0.00 C ATOM 375 C ARG A 28 2.540 9.442 0.017 1.00 0.00 C ATOM 376 O ARG A 28 2.480 10.647 0.183 1.00 0.00 O ATOM 377 CB ARG A 28 1.081 8.421 -1.745 1.00 0.00 C ATOM 378 CG ARG A 28 0.922 8.384 -3.268 1.00 0.00 C ATOM 379 CD ARG A 28 -0.053 9.480 -3.710 1.00 0.00 C ATOM 380 NE ARG A 28 0.701 10.737 -3.989 1.00 0.00 N ATOM 381 CZ ARG A 28 0.892 11.614 -3.039 1.00 0.00 C ATOM 382 NH1 ARG A 28 -0.129 12.232 -2.502 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.105 11.877 -2.627 1.00 0.00 N ATOM 0 H ARG A 28 2.928 6.743 -1.273 1.00 0.00 H new ATOM 0 HA ARG A 28 2.861 9.566 -2.115 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.857 7.442 -1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.370 9.125 -1.312 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.890 8.529 -3.748 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.553 7.407 -3.582 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.593 9.162 -4.602 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.796 9.655 -2.932 1.00 0.00 H new ATOM 0 HE ARG A 28 1.069 10.912 -4.924 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.075 12.029 -2.825 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.021 12.916 -1.761 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.901 11.398 -3.047 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.255 12.561 -1.886 1.00 0.00 H new ATOM 397 N GLU A 29 2.649 8.607 1.021 1.00 0.00 N ATOM 398 CA GLU A 29 2.703 9.105 2.429 1.00 0.00 C ATOM 399 C GLU A 29 4.096 9.685 2.700 1.00 0.00 C ATOM 400 O GLU A 29 4.236 10.685 3.377 1.00 0.00 O ATOM 401 CB GLU A 29 2.429 7.946 3.395 1.00 0.00 C ATOM 402 CG GLU A 29 2.319 8.481 4.828 1.00 0.00 C ATOM 403 CD GLU A 29 3.530 8.018 5.647 1.00 0.00 C ATOM 404 OE1 GLU A 29 3.461 6.939 6.213 1.00 0.00 O ATOM 405 OE2 GLU A 29 4.506 8.751 5.696 1.00 0.00 O ATOM 0 H GLU A 29 2.703 7.593 0.923 1.00 0.00 H new ATOM 0 HA GLU A 29 1.949 9.878 2.576 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.507 7.437 3.115 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.231 7.210 3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.270 9.570 4.817 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.398 8.125 5.290 1.00 0.00 H new ATOM 412 N ARG A 30 5.119 9.060 2.163 1.00 0.00 N ATOM 413 CA ARG A 30 6.516 9.559 2.363 1.00 0.00 C ATOM 414 C ARG A 30 6.658 10.960 1.743 1.00 0.00 C ATOM 415 O ARG A 30 7.431 11.776 2.214 1.00 0.00 O ATOM 416 CB ARG A 30 7.509 8.584 1.704 1.00 0.00 C ATOM 417 CG ARG A 30 7.440 8.700 0.179 1.00 0.00 C ATOM 418 CD ARG A 30 8.600 9.564 -0.327 1.00 0.00 C ATOM 419 NE ARG A 30 9.754 8.690 -0.683 1.00 0.00 N ATOM 420 CZ ARG A 30 10.623 8.347 0.231 1.00 0.00 C ATOM 421 NH1 ARG A 30 11.639 9.127 0.492 1.00 0.00 N ATOM 422 NH2 ARG A 30 10.474 7.223 0.884 1.00 0.00 N ATOM 0 H ARG A 30 5.043 8.219 1.591 1.00 0.00 H new ATOM 0 HA ARG A 30 6.733 9.621 3.429 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.521 8.800 2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.281 7.562 2.008 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.488 7.709 -0.273 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.489 9.141 -0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.285 10.141 -1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.896 10.280 0.440 1.00 0.00 H new ATOM 0 HE ARG A 30 9.866 8.359 -1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.753 10.003 -0.018 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.317 8.860 1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.680 6.616 0.679 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.151 6.954 1.598 1.00 0.00 H new ATOM 436 N GLU A 31 5.908 11.243 0.697 1.00 0.00 N ATOM 437 CA GLU A 31 5.981 12.585 0.045 1.00 0.00 C ATOM 438 C GLU A 31 5.393 13.633 0.996 1.00 0.00 C ATOM 439 O GLU A 31 6.016 14.637 1.282 1.00 0.00 O ATOM 440 CB GLU A 31 5.176 12.562 -1.260 1.00 0.00 C ATOM 441 CG GLU A 31 5.457 13.835 -2.067 1.00 0.00 C ATOM 442 CD GLU A 31 4.369 14.880 -1.789 1.00 0.00 C ATOM 443 OE1 GLU A 31 3.276 14.725 -2.312 1.00 0.00 O ATOM 444 OE2 GLU A 31 4.647 15.820 -1.061 1.00 0.00 O ATOM 0 H GLU A 31 5.247 10.594 0.269 1.00 0.00 H new ATOM 0 HA GLU A 31 7.019 12.834 -0.178 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.442 11.683 -1.847 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.111 12.488 -1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.435 14.236 -1.801 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.486 13.602 -3.131 1.00 0.00 H new