USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 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 -162:sc= -0.0918 (180deg=-0.259) USER MOD Single : A 1 MET N :NH3+ 146:sc= 0.0277 (180deg=-0.264) USER MOD Single : A 5 MET CE :methyl -112:sc= -0.0388 (180deg=-0.104) USER MOD Single : A 7 SER OG : rot 12:sc= 0.175 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=-8.31e-05 X(o=-8.3e-05,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.932 -19.768 13.202 1.00 0.00 N ATOM 2 CA MET A 1 6.496 -19.435 11.811 1.00 0.00 C ATOM 3 C MET A 1 7.720 -19.112 10.941 1.00 0.00 C ATOM 4 O MET A 1 8.713 -18.587 11.417 1.00 0.00 O ATOM 5 CB MET A 1 5.546 -18.227 11.836 1.00 0.00 C ATOM 6 CG MET A 1 6.207 -17.046 12.558 1.00 0.00 C ATOM 7 SD MET A 1 5.806 -15.509 11.690 1.00 0.00 S ATOM 8 CE MET A 1 7.056 -15.645 10.390 1.00 0.00 C ATOM 0 H1 MET A 1 6.218 -19.433 13.879 1.00 0.00 H new ATOM 0 H2 MET A 1 7.040 -20.798 13.295 1.00 0.00 H new ATOM 0 H3 MET A 1 7.842 -19.305 13.401 1.00 0.00 H new ATOM 0 HA MET A 1 5.974 -20.294 11.389 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.285 -17.940 10.817 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.617 -18.496 12.339 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.859 -16.995 13.590 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.287 -17.186 12.593 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.209 -14.669 9.929 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.994 -15.994 10.822 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.719 -16.354 9.634 1.00 0.00 H new ATOM 20 N GLU A 2 7.650 -19.423 9.668 1.00 0.00 N ATOM 21 CA GLU A 2 8.799 -19.141 8.752 1.00 0.00 C ATOM 22 C GLU A 2 8.616 -17.761 8.110 1.00 0.00 C ATOM 23 O GLU A 2 7.598 -17.480 7.500 1.00 0.00 O ATOM 24 CB GLU A 2 8.858 -20.214 7.658 1.00 0.00 C ATOM 25 CG GLU A 2 10.317 -20.610 7.401 1.00 0.00 C ATOM 26 CD GLU A 2 11.016 -19.518 6.580 1.00 0.00 C ATOM 27 OE1 GLU A 2 10.818 -19.489 5.376 1.00 0.00 O ATOM 28 OE2 GLU A 2 11.740 -18.733 7.171 1.00 0.00 O ATOM 0 H GLU A 2 6.843 -19.861 9.224 1.00 0.00 H new ATOM 0 HA GLU A 2 9.728 -19.154 9.321 1.00 0.00 H new ATOM 0 HB2 GLU A 2 8.282 -21.088 7.961 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.406 -19.837 6.740 1.00 0.00 H new ATOM 0 HG2 GLU A 2 10.836 -20.754 8.348 1.00 0.00 H new ATOM 0 HG3 GLU A 2 10.357 -21.560 6.868 1.00 0.00 H new ATOM 35 N VAL A 3 9.600 -16.902 8.243 1.00 0.00 N ATOM 36 CA VAL A 3 9.502 -15.531 7.644 1.00 0.00 C ATOM 37 C VAL A 3 9.664 -15.615 6.119 1.00 0.00 C ATOM 38 O VAL A 3 10.275 -16.532 5.599 1.00 0.00 O ATOM 39 CB VAL A 3 10.595 -14.622 8.229 1.00 0.00 C ATOM 40 CG1 VAL A 3 10.362 -14.437 9.731 1.00 0.00 C ATOM 41 CG2 VAL A 3 11.977 -15.249 8.003 1.00 0.00 C ATOM 0 H VAL A 3 10.469 -17.092 8.742 1.00 0.00 H new ATOM 0 HA VAL A 3 8.524 -15.112 7.880 1.00 0.00 H new ATOM 0 HB VAL A 3 10.554 -13.654 7.730 1.00 0.00 H new ATOM 0 HG11 VAL A 3 11.138 -13.792 10.143 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.386 -13.980 9.894 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.395 -15.407 10.227 1.00 0.00 H new ATOM 0 HG21 VAL A 3 12.745 -14.598 8.421 1.00 0.00 H new ATOM 0 HG22 VAL A 3 12.020 -16.222 8.493 1.00 0.00 H new ATOM 0 HG23 VAL A 3 12.150 -15.374 6.934 1.00 0.00 H new ATOM 51 N ALA A 4 9.119 -14.658 5.404 1.00 0.00 N ATOM 52 CA ALA A 4 9.233 -14.667 3.913 1.00 0.00 C ATOM 53 C ALA A 4 10.618 -14.157 3.498 1.00 0.00 C ATOM 54 O ALA A 4 10.973 -13.020 3.757 1.00 0.00 O ATOM 55 CB ALA A 4 8.154 -13.761 3.310 1.00 0.00 C ATOM 0 H ALA A 4 8.600 -13.870 5.792 1.00 0.00 H new ATOM 0 HA ALA A 4 9.098 -15.685 3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.238 -13.768 2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.169 -14.126 3.600 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.287 -12.743 3.677 1.00 0.00 H new ATOM 61 N MET A 5 11.399 -14.994 2.855 1.00 0.00 N ATOM 62 CA MET A 5 12.763 -14.573 2.414 1.00 0.00 C ATOM 63 C MET A 5 12.670 -13.954 1.011 1.00 0.00 C ATOM 64 O MET A 5 12.920 -14.606 0.011 1.00 0.00 O ATOM 65 CB MET A 5 13.696 -15.791 2.392 1.00 0.00 C ATOM 66 CG MET A 5 14.462 -15.877 3.715 1.00 0.00 C ATOM 67 SD MET A 5 13.456 -16.747 4.943 1.00 0.00 S ATOM 68 CE MET A 5 13.879 -18.433 4.433 1.00 0.00 C ATOM 0 H MET A 5 11.147 -15.953 2.617 1.00 0.00 H new ATOM 0 HA MET A 5 13.164 -13.835 3.108 1.00 0.00 H new ATOM 0 HB2 MET A 5 13.118 -16.702 2.235 1.00 0.00 H new ATOM 0 HB3 MET A 5 14.396 -15.711 1.560 1.00 0.00 H new ATOM 0 HG2 MET A 5 15.406 -16.401 3.567 1.00 0.00 H new ATOM 0 HG3 MET A 5 14.705 -14.876 4.072 1.00 0.00 H new ATOM 0 HE1 MET A 5 13.001 -18.914 4.003 1.00 0.00 H new ATOM 0 HE2 MET A 5 14.675 -18.399 3.689 1.00 0.00 H new ATOM 0 HE3 MET A 5 14.216 -19.001 5.300 1.00 0.00 H new ATOM 78 N VAL A 6 12.301 -12.696 0.936 1.00 0.00 N ATOM 79 CA VAL A 6 12.176 -12.015 -0.391 1.00 0.00 C ATOM 80 C VAL A 6 12.800 -10.614 -0.320 1.00 0.00 C ATOM 81 O VAL A 6 12.859 -10.002 0.733 1.00 0.00 O ATOM 82 CB VAL A 6 10.695 -11.897 -0.779 1.00 0.00 C ATOM 83 CG1 VAL A 6 10.140 -13.284 -1.113 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.896 -11.296 0.383 1.00 0.00 C ATOM 0 H VAL A 6 12.080 -12.110 1.741 1.00 0.00 H new ATOM 0 HA VAL A 6 12.700 -12.605 -1.142 1.00 0.00 H new ATOM 0 HB VAL A 6 10.606 -11.248 -1.650 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.089 -13.199 -1.388 1.00 0.00 H new ATOM 0 HG12 VAL A 6 10.700 -13.709 -1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.236 -13.933 -0.243 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.847 -11.216 0.100 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.987 -11.939 1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.285 -10.305 0.618 1.00 0.00 H new ATOM 94 N SER A 7 13.263 -10.106 -1.438 1.00 0.00 N ATOM 95 CA SER A 7 13.887 -8.746 -1.457 1.00 0.00 C ATOM 96 C SER A 7 13.578 -8.044 -2.786 1.00 0.00 C ATOM 97 O SER A 7 13.272 -8.681 -3.780 1.00 0.00 O ATOM 98 CB SER A 7 15.404 -8.880 -1.293 1.00 0.00 C ATOM 99 OG SER A 7 15.714 -9.066 0.082 1.00 0.00 O ATOM 0 H SER A 7 13.235 -10.578 -2.342 1.00 0.00 H new ATOM 0 HA SER A 7 13.479 -8.154 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 7 15.771 -9.723 -1.878 1.00 0.00 H new ATOM 0 HB3 SER A 7 15.902 -7.988 -1.672 1.00 0.00 H new ATOM 0 HG SER A 7 14.892 -9.259 0.579 1.00 0.00 H new ATOM 105 N ALA A 8 13.667 -6.730 -2.804 1.00 0.00 N ATOM 106 CA ALA A 8 13.389 -5.947 -4.054 1.00 0.00 C ATOM 107 C ALA A 8 12.039 -6.365 -4.658 1.00 0.00 C ATOM 108 O ALA A 8 11.923 -6.627 -5.844 1.00 0.00 O ATOM 109 CB ALA A 8 14.508 -6.195 -5.063 1.00 0.00 C ATOM 0 H ALA A 8 13.923 -6.163 -1.996 1.00 0.00 H new ATOM 0 HA ALA A 8 13.345 -4.886 -3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.310 -5.628 -5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.459 -5.877 -4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.555 -7.258 -5.301 1.00 0.00 H new ATOM 212 N MET A 17 -2.073 -8.423 -0.418 1.00 0.00 N ATOM 213 CA MET A 17 -2.262 -7.117 -1.112 1.00 0.00 C ATOM 214 C MET A 17 -1.677 -7.196 -2.529 1.00 0.00 C ATOM 215 O MET A 17 -0.762 -7.960 -2.787 1.00 0.00 O ATOM 216 CB MET A 17 -1.548 -6.014 -0.324 1.00 0.00 C ATOM 217 CG MET A 17 -2.478 -5.479 0.769 1.00 0.00 C ATOM 218 SD MET A 17 -1.559 -5.330 2.322 1.00 0.00 S ATOM 219 CE MET A 17 -1.631 -7.076 2.799 1.00 0.00 C ATOM 0 HA MET A 17 -3.326 -6.890 -1.174 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.634 -6.405 0.122 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.255 -5.206 -0.994 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.880 -4.509 0.477 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.327 -6.150 0.899 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.115 -7.215 3.749 1.00 0.00 H new ATOM 0 HE2 MET A 17 -2.672 -7.382 2.904 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.150 -7.683 2.032 1.00 0.00 H new ATOM 229 N PRO A 18 -2.233 -6.386 -3.399 1.00 0.00 N ATOM 230 CA PRO A 18 -1.764 -6.353 -4.806 1.00 0.00 C ATOM 231 C PRO A 18 -0.275 -6.009 -4.884 1.00 0.00 C ATOM 232 O PRO A 18 0.236 -5.192 -4.139 1.00 0.00 O ATOM 233 CB PRO A 18 -2.618 -5.267 -5.464 1.00 0.00 C ATOM 234 CG PRO A 18 -3.122 -4.360 -4.325 1.00 0.00 C ATOM 235 CD PRO A 18 -2.983 -5.167 -3.025 1.00 0.00 C ATOM 0 HA PRO A 18 -1.869 -7.319 -5.301 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.033 -4.696 -6.185 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.453 -5.707 -6.009 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.538 -3.441 -4.275 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.159 -4.070 -4.491 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.451 -4.597 -2.263 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.960 -5.418 -2.612 1.00 0.00 H new ATOM 243 N TYR A 19 0.409 -6.652 -5.790 1.00 0.00 N ATOM 244 CA TYR A 19 1.870 -6.421 -5.972 1.00 0.00 C ATOM 245 C TYR A 19 2.125 -4.961 -6.374 1.00 0.00 C ATOM 246 O TYR A 19 1.437 -4.410 -7.216 1.00 0.00 O ATOM 247 CB TYR A 19 2.364 -7.360 -7.070 1.00 0.00 C ATOM 248 CG TYR A 19 3.877 -7.400 -7.077 1.00 0.00 C ATOM 249 CD1 TYR A 19 4.604 -6.372 -7.690 1.00 0.00 C ATOM 250 CD2 TYR A 19 4.550 -8.465 -6.467 1.00 0.00 C ATOM 251 CE1 TYR A 19 6.003 -6.409 -7.693 1.00 0.00 C ATOM 252 CE2 TYR A 19 5.949 -8.502 -6.469 1.00 0.00 C ATOM 253 CZ TYR A 19 6.676 -7.474 -7.082 1.00 0.00 C ATOM 254 OH TYR A 19 8.056 -7.511 -7.084 1.00 0.00 O ATOM 0 H TYR A 19 0.008 -7.342 -6.425 1.00 0.00 H new ATOM 0 HA TYR A 19 2.402 -6.617 -5.041 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.967 -8.362 -6.909 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.997 -7.024 -8.040 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.085 -5.550 -8.161 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.990 -9.258 -5.995 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.563 -5.616 -8.166 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.468 -9.324 -5.998 1.00 0.00 H new ATOM 0 HH TYR A 19 8.362 -8.316 -6.617 1.00 0.00 H new ATOM 264 N GLY A 20 3.109 -4.335 -5.769 1.00 0.00 N ATOM 265 CA GLY A 20 3.421 -2.908 -6.096 1.00 0.00 C ATOM 266 C GLY A 20 2.267 -2.020 -5.626 1.00 0.00 C ATOM 267 O GLY A 20 1.808 -1.154 -6.348 1.00 0.00 O ATOM 0 H GLY A 20 3.711 -4.754 -5.060 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.349 -2.606 -5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.570 -2.793 -7.170 1.00 0.00 H new ATOM 271 N TYR A 21 1.795 -2.242 -4.423 1.00 0.00 N ATOM 272 CA TYR A 21 0.663 -1.430 -3.885 1.00 0.00 C ATOM 273 C TYR A 21 1.068 -0.793 -2.575 1.00 0.00 C ATOM 274 O TYR A 21 1.048 0.416 -2.424 1.00 0.00 O ATOM 275 CB TYR A 21 -0.548 -2.340 -3.663 1.00 0.00 C ATOM 276 CG TYR A 21 -1.551 -1.646 -2.775 1.00 0.00 C ATOM 277 CD1 TYR A 21 -2.247 -0.527 -3.242 1.00 0.00 C ATOM 278 CD2 TYR A 21 -1.772 -2.119 -1.478 1.00 0.00 C ATOM 279 CE1 TYR A 21 -3.164 0.121 -2.411 1.00 0.00 C ATOM 280 CE2 TYR A 21 -2.690 -1.474 -0.646 1.00 0.00 C ATOM 281 CZ TYR A 21 -3.388 -0.352 -1.111 1.00 0.00 C ATOM 282 OH TYR A 21 -4.294 0.287 -0.290 1.00 0.00 O ATOM 0 H TYR A 21 2.150 -2.957 -3.788 1.00 0.00 H new ATOM 0 HA TYR A 21 0.406 -0.646 -4.597 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.007 -2.590 -4.619 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.231 -3.278 -3.206 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.076 -0.164 -4.245 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.233 -2.983 -1.119 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.700 0.987 -2.770 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.862 -1.840 0.355 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.329 -0.170 0.576 1.00 0.00 H new ATOM 292 N ALA A 22 1.433 -1.603 -1.636 1.00 0.00 N ATOM 293 CA ALA A 22 1.861 -1.087 -0.313 1.00 0.00 C ATOM 294 C ALA A 22 3.065 -0.150 -0.489 1.00 0.00 C ATOM 295 O ALA A 22 3.370 0.646 0.381 1.00 0.00 O ATOM 296 CB ALA A 22 2.229 -2.271 0.563 1.00 0.00 C ATOM 0 H ALA A 22 1.455 -2.619 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 22 1.056 -0.522 0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.547 -1.914 1.542 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.362 -2.922 0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.042 -2.829 0.098 1.00 0.00 H new ATOM 302 N ALA A 23 3.727 -0.216 -1.626 1.00 0.00 N ATOM 303 CA ALA A 23 4.885 0.690 -1.891 1.00 0.00 C ATOM 304 C ALA A 23 4.342 2.016 -2.434 1.00 0.00 C ATOM 305 O ALA A 23 4.883 3.075 -2.177 1.00 0.00 O ATOM 306 CB ALA A 23 5.818 0.051 -2.924 1.00 0.00 C ATOM 0 H ALA A 23 3.509 -0.864 -2.383 1.00 0.00 H new ATOM 0 HA ALA A 23 5.446 0.861 -0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.661 0.716 -3.114 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.186 -0.901 -2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.272 -0.117 -3.853 1.00 0.00 H new ATOM 312 N GLN A 24 3.258 1.945 -3.168 1.00 0.00 N ATOM 313 CA GLN A 24 2.615 3.167 -3.735 1.00 0.00 C ATOM 314 C GLN A 24 2.034 4.004 -2.588 1.00 0.00 C ATOM 315 O GLN A 24 2.306 5.183 -2.468 1.00 0.00 O ATOM 316 CB GLN A 24 1.486 2.734 -4.681 1.00 0.00 C ATOM 317 CG GLN A 24 0.719 3.961 -5.181 1.00 0.00 C ATOM 318 CD GLN A 24 -0.775 3.636 -5.250 1.00 0.00 C ATOM 319 OE1 GLN A 24 -1.329 3.498 -6.322 1.00 0.00 O ATOM 320 NE2 GLN A 24 -1.458 3.509 -4.143 1.00 0.00 N ATOM 0 H GLN A 24 2.784 1.072 -3.401 1.00 0.00 H new ATOM 0 HA GLN A 24 3.347 3.761 -4.282 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.900 2.185 -5.527 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.807 2.057 -4.163 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.888 4.806 -4.513 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.084 4.255 -6.165 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.995 3.624 -3.242 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.454 3.294 -4.180 1.00 0.00 H new ATOM 329 N ALA A 25 1.237 3.384 -1.748 1.00 0.00 N ATOM 330 CA ALA A 25 0.617 4.105 -0.590 1.00 0.00 C ATOM 331 C ALA A 25 1.706 4.678 0.326 1.00 0.00 C ATOM 332 O ALA A 25 1.533 5.731 0.912 1.00 0.00 O ATOM 333 CB ALA A 25 -0.243 3.123 0.207 1.00 0.00 C ATOM 0 H ALA A 25 0.987 2.397 -1.817 1.00 0.00 H new ATOM 0 HA ALA A 25 0.004 4.924 -0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.698 3.640 1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.026 2.720 -0.436 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.381 2.308 0.574 1.00 0.00 H new ATOM 339 N ARG A 26 2.826 4.002 0.443 1.00 0.00 N ATOM 340 CA ARG A 26 3.928 4.517 1.312 1.00 0.00 C ATOM 341 C ARG A 26 4.658 5.634 0.565 1.00 0.00 C ATOM 342 O ARG A 26 5.134 6.579 1.161 1.00 0.00 O ATOM 343 CB ARG A 26 4.910 3.387 1.640 1.00 0.00 C ATOM 344 CG ARG A 26 5.035 3.240 3.160 1.00 0.00 C ATOM 345 CD ARG A 26 6.014 4.287 3.704 1.00 0.00 C ATOM 346 NE ARG A 26 5.312 5.592 3.879 1.00 0.00 N ATOM 347 CZ ARG A 26 4.671 5.850 4.988 1.00 0.00 C ATOM 348 NH1 ARG A 26 3.412 5.513 5.109 1.00 0.00 N ATOM 349 NH2 ARG A 26 5.286 6.449 5.975 1.00 0.00 N ATOM 0 H ARG A 26 3.022 3.118 -0.026 1.00 0.00 H new ATOM 0 HA ARG A 26 3.513 4.900 2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.563 2.451 1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.886 3.601 1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.058 3.364 3.628 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.384 2.238 3.410 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.425 3.954 4.657 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.853 4.404 3.019 1.00 0.00 H new ATOM 0 HE ARG A 26 5.333 6.285 3.131 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.932 5.049 4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.911 5.714 5.974 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.266 6.715 5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.785 6.650 6.841 1.00 0.00 H new ATOM 363 N ALA A 27 4.731 5.529 -0.740 1.00 0.00 N ATOM 364 CA ALA A 27 5.408 6.577 -1.554 1.00 0.00 C ATOM 365 C ALA A 27 4.553 7.852 -1.558 1.00 0.00 C ATOM 366 O ALA A 27 5.067 8.953 -1.620 1.00 0.00 O ATOM 367 CB ALA A 27 5.575 6.060 -2.982 1.00 0.00 C ATOM 0 H ALA A 27 4.345 4.753 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 27 6.386 6.806 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.070 6.819 -3.588 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.179 5.153 -2.972 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.595 5.839 -3.406 1.00 0.00 H new ATOM 373 N ARG A 28 3.250 7.707 -1.478 1.00 0.00 N ATOM 374 CA ARG A 28 2.352 8.901 -1.454 1.00 0.00 C ATOM 375 C ARG A 28 2.357 9.496 -0.043 1.00 0.00 C ATOM 376 O ARG A 28 2.278 10.698 0.136 1.00 0.00 O ATOM 377 CB ARG A 28 0.927 8.485 -1.830 1.00 0.00 C ATOM 378 CG ARG A 28 0.681 8.770 -3.316 1.00 0.00 C ATOM 379 CD ARG A 28 0.648 7.452 -4.096 1.00 0.00 C ATOM 380 NE ARG A 28 -0.465 6.596 -3.592 1.00 0.00 N ATOM 381 CZ ARG A 28 -1.701 6.865 -3.923 1.00 0.00 C ATOM 382 NH1 ARG A 28 -2.116 6.638 -5.143 1.00 0.00 N ATOM 383 NH2 ARG A 28 -2.522 7.360 -3.033 1.00 0.00 N ATOM 0 H ARG A 28 2.771 6.808 -1.428 1.00 0.00 H new ATOM 0 HA ARG A 28 2.706 9.642 -2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.781 7.425 -1.624 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.206 9.030 -1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.262 9.302 -3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.467 9.416 -3.707 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.514 7.651 -5.159 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.599 6.930 -3.987 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.261 5.800 -2.988 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.475 6.251 -5.836 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.080 6.848 -5.401 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.198 7.536 -2.082 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.486 7.570 -3.290 1.00 0.00 H new ATOM 397 N GLU A 29 2.464 8.653 0.955 1.00 0.00 N ATOM 398 CA GLU A 29 2.491 9.136 2.369 1.00 0.00 C ATOM 399 C GLU A 29 3.877 9.712 2.677 1.00 0.00 C ATOM 400 O GLU A 29 4.002 10.723 3.343 1.00 0.00 O ATOM 401 CB GLU A 29 2.197 7.969 3.318 1.00 0.00 C ATOM 402 CG GLU A 29 1.251 8.434 4.430 1.00 0.00 C ATOM 403 CD GLU A 29 2.055 9.109 5.546 1.00 0.00 C ATOM 404 OE1 GLU A 29 2.596 8.395 6.376 1.00 0.00 O ATOM 405 OE2 GLU A 29 2.114 10.328 5.553 1.00 0.00 O ATOM 0 H GLU A 29 2.534 7.641 0.848 1.00 0.00 H new ATOM 0 HA GLU A 29 1.734 9.908 2.506 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.747 7.143 2.766 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.126 7.596 3.750 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.515 9.130 4.027 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.699 7.583 4.830 1.00 0.00 H new ATOM 412 N ARG A 30 4.914 9.075 2.184 1.00 0.00 N ATOM 413 CA ARG A 30 6.307 9.569 2.422 1.00 0.00 C ATOM 414 C ARG A 30 6.477 10.961 1.788 1.00 0.00 C ATOM 415 O ARG A 30 7.263 11.767 2.251 1.00 0.00 O ATOM 416 CB ARG A 30 7.316 8.579 1.811 1.00 0.00 C ATOM 417 CG ARG A 30 7.340 8.715 0.286 1.00 0.00 C ATOM 418 CD ARG A 30 8.575 9.514 -0.142 1.00 0.00 C ATOM 419 NE ARG A 30 8.237 10.365 -1.319 1.00 0.00 N ATOM 420 CZ ARG A 30 8.401 9.904 -2.531 1.00 0.00 C ATOM 421 NH1 ARG A 30 9.607 9.717 -3.001 1.00 0.00 N ATOM 422 NH2 ARG A 30 7.360 9.631 -3.272 1.00 0.00 N ATOM 0 H ARG A 30 4.853 8.226 1.622 1.00 0.00 H new ATOM 0 HA ARG A 30 6.490 9.645 3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.311 8.768 2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.048 7.559 2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.355 7.728 -0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.434 9.214 -0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.921 10.137 0.683 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.390 8.836 -0.393 1.00 0.00 H new ATOM 0 HE ARG A 30 7.877 11.309 -1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.419 9.931 -2.422 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.736 9.357 -3.947 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.420 9.778 -2.905 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.488 9.271 -4.218 1.00 0.00 H new ATOM 436 N GLU A 31 5.735 11.246 0.737 1.00 0.00 N ATOM 437 CA GLU A 31 5.833 12.580 0.070 1.00 0.00 C ATOM 438 C GLU A 31 5.255 13.660 0.992 1.00 0.00 C ATOM 439 O GLU A 31 5.675 14.799 0.957 1.00 0.00 O ATOM 440 CB GLU A 31 5.045 12.552 -1.243 1.00 0.00 C ATOM 441 CG GLU A 31 5.445 13.747 -2.118 1.00 0.00 C ATOM 442 CD GLU A 31 6.921 13.631 -2.519 1.00 0.00 C ATOM 443 OE1 GLU A 31 7.207 12.897 -3.452 1.00 0.00 O ATOM 444 OE2 GLU A 31 7.740 14.282 -1.890 1.00 0.00 O ATOM 0 H GLU A 31 5.064 10.604 0.315 1.00 0.00 H new ATOM 0 HA GLU A 31 6.879 12.806 -0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.239 11.620 -1.774 1.00 0.00 H new ATOM 0 HB3 GLU A 31 3.975 12.584 -1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.819 13.782 -3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.279 14.678 -1.575 1.00 0.00 H new