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 Set 1.1: A 7 SER OG : rot -135:sc= 0.475 USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -161:sc=-0.00292 (180deg=-0.397) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -106:sc= -0.0328 (180deg=-0.999) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0207 X(o=-0.021,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 23.841 -5.850 -7.171 1.00 0.00 N ATOM 2 CA MET A 1 23.803 -7.070 -8.030 1.00 0.00 C ATOM 3 C MET A 1 22.349 -7.388 -8.405 1.00 0.00 C ATOM 4 O MET A 1 21.529 -7.681 -7.551 1.00 0.00 O ATOM 5 CB MET A 1 24.411 -8.255 -7.269 1.00 0.00 C ATOM 6 CG MET A 1 25.406 -8.990 -8.171 1.00 0.00 C ATOM 7 SD MET A 1 24.562 -10.353 -9.014 1.00 0.00 S ATOM 8 CE MET A 1 24.513 -9.609 -10.663 1.00 0.00 C ATOM 0 H1 MET A 1 24.826 -5.635 -6.917 1.00 0.00 H new ATOM 0 H2 MET A 1 23.434 -5.047 -7.691 1.00 0.00 H new ATOM 0 H3 MET A 1 23.289 -6.017 -6.306 1.00 0.00 H new ATOM 0 HA MET A 1 24.380 -6.892 -8.938 1.00 0.00 H new ATOM 0 HB2 MET A 1 24.913 -7.902 -6.368 1.00 0.00 H new ATOM 0 HB3 MET A 1 23.623 -8.937 -6.948 1.00 0.00 H new ATOM 0 HG2 MET A 1 25.828 -8.301 -8.903 1.00 0.00 H new ATOM 0 HG3 MET A 1 26.237 -9.373 -7.578 1.00 0.00 H new ATOM 0 HE1 MET A 1 23.754 -10.109 -11.265 1.00 0.00 H new ATOM 0 HE2 MET A 1 24.269 -8.550 -10.577 1.00 0.00 H new ATOM 0 HE3 MET A 1 25.486 -9.719 -11.141 1.00 0.00 H new ATOM 20 N GLU A 2 22.028 -7.326 -9.676 1.00 0.00 N ATOM 21 CA GLU A 2 20.631 -7.618 -10.123 1.00 0.00 C ATOM 22 C GLU A 2 20.600 -8.951 -10.879 1.00 0.00 C ATOM 23 O GLU A 2 21.341 -9.156 -11.825 1.00 0.00 O ATOM 24 CB GLU A 2 20.144 -6.493 -11.045 1.00 0.00 C ATOM 25 CG GLU A 2 19.392 -5.439 -10.224 1.00 0.00 C ATOM 26 CD GLU A 2 20.394 -4.560 -9.464 1.00 0.00 C ATOM 27 OE1 GLU A 2 20.968 -3.677 -10.082 1.00 0.00 O ATOM 28 OE2 GLU A 2 20.567 -4.783 -8.277 1.00 0.00 O ATOM 0 H GLU A 2 22.677 -7.085 -10.425 1.00 0.00 H new ATOM 0 HA GLU A 2 19.978 -7.683 -9.252 1.00 0.00 H new ATOM 0 HB2 GLU A 2 20.992 -6.034 -11.554 1.00 0.00 H new ATOM 0 HB3 GLU A 2 19.491 -6.900 -11.817 1.00 0.00 H new ATOM 0 HG2 GLU A 2 18.779 -4.822 -10.881 1.00 0.00 H new ATOM 0 HG3 GLU A 2 18.716 -5.926 -9.522 1.00 0.00 H new ATOM 35 N VAL A 3 19.745 -9.856 -10.464 1.00 0.00 N ATOM 36 CA VAL A 3 19.647 -11.185 -11.149 1.00 0.00 C ATOM 37 C VAL A 3 18.173 -11.528 -11.395 1.00 0.00 C ATOM 38 O VAL A 3 17.352 -11.455 -10.498 1.00 0.00 O ATOM 39 CB VAL A 3 20.295 -12.275 -10.279 1.00 0.00 C ATOM 40 CG1 VAL A 3 21.818 -12.154 -10.357 1.00 0.00 C ATOM 41 CG2 VAL A 3 19.848 -12.120 -8.819 1.00 0.00 C ATOM 0 H VAL A 3 19.108 -9.731 -9.677 1.00 0.00 H new ATOM 0 HA VAL A 3 20.172 -11.135 -12.103 1.00 0.00 H new ATOM 0 HB VAL A 3 19.984 -13.253 -10.647 1.00 0.00 H new ATOM 0 HG11 VAL A 3 22.276 -12.927 -9.740 1.00 0.00 H new ATOM 0 HG12 VAL A 3 22.140 -12.276 -11.391 1.00 0.00 H new ATOM 0 HG13 VAL A 3 22.124 -11.172 -9.995 1.00 0.00 H new ATOM 0 HG21 VAL A 3 20.313 -12.897 -8.212 1.00 0.00 H new ATOM 0 HG22 VAL A 3 20.150 -11.140 -8.448 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.764 -12.212 -8.759 1.00 0.00 H new ATOM 51 N ALA A 4 17.840 -11.901 -12.614 1.00 0.00 N ATOM 52 CA ALA A 4 16.422 -12.254 -12.958 1.00 0.00 C ATOM 53 C ALA A 4 15.475 -11.140 -12.481 1.00 0.00 C ATOM 54 O ALA A 4 14.678 -11.326 -11.577 1.00 0.00 O ATOM 55 CB ALA A 4 16.050 -13.584 -12.290 1.00 0.00 C ATOM 0 H ALA A 4 18.497 -11.976 -13.390 1.00 0.00 H new ATOM 0 HA ALA A 4 16.326 -12.357 -14.039 1.00 0.00 H new ATOM 0 HB1 ALA A 4 15.020 -13.841 -12.539 1.00 0.00 H new ATOM 0 HB2 ALA A 4 16.717 -14.369 -12.647 1.00 0.00 H new ATOM 0 HB3 ALA A 4 16.148 -13.488 -11.209 1.00 0.00 H new ATOM 61 N MET A 5 15.563 -9.979 -13.088 1.00 0.00 N ATOM 62 CA MET A 5 14.679 -8.842 -12.685 1.00 0.00 C ATOM 63 C MET A 5 13.355 -8.929 -13.458 1.00 0.00 C ATOM 64 O MET A 5 13.083 -8.139 -14.347 1.00 0.00 O ATOM 65 CB MET A 5 15.384 -7.513 -12.988 1.00 0.00 C ATOM 66 CG MET A 5 16.557 -7.320 -12.023 1.00 0.00 C ATOM 67 SD MET A 5 15.927 -6.894 -10.381 1.00 0.00 S ATOM 68 CE MET A 5 15.807 -5.107 -10.636 1.00 0.00 C ATOM 0 H MET A 5 16.212 -9.771 -13.847 1.00 0.00 H new ATOM 0 HA MET A 5 14.472 -8.896 -11.616 1.00 0.00 H new ATOM 0 HB2 MET A 5 15.742 -7.507 -14.017 1.00 0.00 H new ATOM 0 HB3 MET A 5 14.680 -6.686 -12.890 1.00 0.00 H new ATOM 0 HG2 MET A 5 17.152 -8.232 -11.970 1.00 0.00 H new ATOM 0 HG3 MET A 5 17.215 -6.531 -12.387 1.00 0.00 H new ATOM 0 HE1 MET A 5 16.612 -4.608 -10.096 1.00 0.00 H new ATOM 0 HE2 MET A 5 15.891 -4.885 -11.700 1.00 0.00 H new ATOM 0 HE3 MET A 5 14.846 -4.750 -10.266 1.00 0.00 H new ATOM 78 N VAL A 6 12.529 -9.894 -13.121 1.00 0.00 N ATOM 79 CA VAL A 6 11.216 -10.057 -13.821 1.00 0.00 C ATOM 80 C VAL A 6 10.119 -10.361 -12.793 1.00 0.00 C ATOM 81 O VAL A 6 10.326 -11.106 -11.851 1.00 0.00 O ATOM 82 CB VAL A 6 11.302 -11.207 -14.838 1.00 0.00 C ATOM 83 CG1 VAL A 6 12.145 -10.768 -16.038 1.00 0.00 C ATOM 84 CG2 VAL A 6 11.947 -12.437 -14.187 1.00 0.00 C ATOM 0 H VAL A 6 12.711 -10.578 -12.387 1.00 0.00 H new ATOM 0 HA VAL A 6 10.976 -9.133 -14.347 1.00 0.00 H new ATOM 0 HB VAL A 6 10.296 -11.463 -15.170 1.00 0.00 H new ATOM 0 HG11 VAL A 6 12.205 -11.584 -16.758 1.00 0.00 H new ATOM 0 HG12 VAL A 6 11.683 -9.901 -16.510 1.00 0.00 H new ATOM 0 HG13 VAL A 6 13.148 -10.506 -15.702 1.00 0.00 H new ATOM 0 HG21 VAL A 6 12.004 -13.246 -14.915 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.951 -12.184 -13.847 1.00 0.00 H new ATOM 0 HG23 VAL A 6 11.345 -12.756 -13.336 1.00 0.00 H new ATOM 94 N SER A 7 8.951 -9.785 -12.970 1.00 0.00 N ATOM 95 CA SER A 7 7.831 -10.030 -12.011 1.00 0.00 C ATOM 96 C SER A 7 6.908 -11.124 -12.559 1.00 0.00 C ATOM 97 O SER A 7 6.578 -11.144 -13.733 1.00 0.00 O ATOM 98 CB SER A 7 7.031 -8.740 -11.813 1.00 0.00 C ATOM 99 OG SER A 7 7.668 -7.937 -10.828 1.00 0.00 O ATOM 0 H SER A 7 8.728 -9.155 -13.740 1.00 0.00 H new ATOM 0 HA SER A 7 8.244 -10.352 -11.055 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.961 -8.194 -12.754 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.012 -8.974 -11.504 1.00 0.00 H new ATOM 0 HG SER A 7 6.995 -7.584 -10.209 1.00 0.00 H new ATOM 105 N ALA A 8 6.486 -12.029 -11.709 1.00 0.00 N ATOM 106 CA ALA A 8 5.579 -13.131 -12.151 1.00 0.00 C ATOM 107 C ALA A 8 4.609 -13.465 -11.011 1.00 0.00 C ATOM 108 O ALA A 8 4.648 -14.536 -10.428 1.00 0.00 O ATOM 109 CB ALA A 8 6.410 -14.362 -12.511 1.00 0.00 C ATOM 0 H ALA A 8 6.734 -12.050 -10.720 1.00 0.00 H new ATOM 0 HA ALA A 8 5.013 -12.819 -13.029 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.748 -15.166 -12.833 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.099 -14.113 -13.318 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.977 -14.686 -11.638 1.00 0.00 H new ATOM 212 N MET A 17 -2.170 -8.627 -0.725 1.00 0.00 N ATOM 213 CA MET A 17 -2.329 -7.244 -1.268 1.00 0.00 C ATOM 214 C MET A 17 -1.813 -7.200 -2.713 1.00 0.00 C ATOM 215 O MET A 17 -0.854 -7.876 -3.050 1.00 0.00 O ATOM 216 CB MET A 17 -1.524 -6.258 -0.413 1.00 0.00 C ATOM 217 CG MET A 17 -2.464 -5.513 0.538 1.00 0.00 C ATOM 218 SD MET A 17 -1.627 -5.234 2.119 1.00 0.00 S ATOM 219 CE MET A 17 -1.980 -6.850 2.854 1.00 0.00 C ATOM 0 HA MET A 17 -3.383 -6.967 -1.246 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.763 -6.792 0.156 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.002 -5.548 -1.054 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.762 -4.561 0.099 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.375 -6.092 0.694 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.546 -6.898 3.853 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.059 -6.992 2.919 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.548 -7.634 2.233 1.00 0.00 H new ATOM 229 N PRO A 18 -2.473 -6.398 -3.517 1.00 0.00 N ATOM 230 CA PRO A 18 -2.068 -6.266 -4.940 1.00 0.00 C ATOM 231 C PRO A 18 -0.575 -5.955 -5.062 1.00 0.00 C ATOM 232 O PRO A 18 -0.019 -5.174 -4.310 1.00 0.00 O ATOM 233 CB PRO A 18 -2.922 -5.114 -5.474 1.00 0.00 C ATOM 234 CG PRO A 18 -3.347 -4.284 -4.249 1.00 0.00 C ATOM 235 CD PRO A 18 -3.181 -5.195 -3.021 1.00 0.00 C ATOM 0 HA PRO A 18 -2.222 -7.187 -5.502 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.356 -4.505 -6.178 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.794 -5.492 -6.008 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.731 -3.390 -4.154 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.380 -3.950 -4.347 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.609 -4.698 -2.237 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.148 -5.457 -2.592 1.00 0.00 H new ATOM 243 N TYR A 19 0.066 -6.584 -6.012 1.00 0.00 N ATOM 244 CA TYR A 19 1.526 -6.377 -6.233 1.00 0.00 C ATOM 245 C TYR A 19 1.807 -4.903 -6.553 1.00 0.00 C ATOM 246 O TYR A 19 1.109 -4.285 -7.340 1.00 0.00 O ATOM 247 CB TYR A 19 1.968 -7.260 -7.399 1.00 0.00 C ATOM 248 CG TYR A 19 3.477 -7.249 -7.509 1.00 0.00 C ATOM 249 CD1 TYR A 19 4.253 -7.932 -6.565 1.00 0.00 C ATOM 250 CD2 TYR A 19 4.097 -6.555 -8.555 1.00 0.00 C ATOM 251 CE1 TYR A 19 5.650 -7.921 -6.666 1.00 0.00 C ATOM 252 CE2 TYR A 19 5.493 -6.544 -8.657 1.00 0.00 C ATOM 253 CZ TYR A 19 6.269 -7.227 -7.712 1.00 0.00 C ATOM 254 OH TYR A 19 7.646 -7.217 -7.813 1.00 0.00 O ATOM 0 H TYR A 19 -0.370 -7.245 -6.655 1.00 0.00 H new ATOM 0 HA TYR A 19 2.080 -6.644 -5.333 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.613 -8.280 -7.250 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.524 -6.901 -8.327 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.774 -8.468 -5.759 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.498 -6.028 -9.283 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.249 -8.447 -5.938 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.972 -6.009 -9.464 1.00 0.00 H new ATOM 0 HH TYR A 19 7.913 -6.691 -8.596 1.00 0.00 H new ATOM 264 N GLY A 20 2.821 -4.337 -5.937 1.00 0.00 N ATOM 265 CA GLY A 20 3.155 -2.900 -6.183 1.00 0.00 C ATOM 266 C GLY A 20 2.028 -2.022 -5.631 1.00 0.00 C ATOM 267 O GLY A 20 1.521 -1.149 -6.312 1.00 0.00 O ATOM 0 H GLY A 20 3.432 -4.813 -5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.100 -2.646 -5.702 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.283 -2.721 -7.251 1.00 0.00 H new ATOM 271 N TYR A 21 1.629 -2.264 -4.405 1.00 0.00 N ATOM 272 CA TYR A 21 0.525 -1.468 -3.790 1.00 0.00 C ATOM 273 C TYR A 21 1.009 -0.820 -2.507 1.00 0.00 C ATOM 274 O TYR A 21 0.982 0.389 -2.360 1.00 0.00 O ATOM 275 CB TYR A 21 -0.653 -2.398 -3.484 1.00 0.00 C ATOM 276 CG TYR A 21 -1.617 -1.711 -2.547 1.00 0.00 C ATOM 277 CD1 TYR A 21 -2.346 -0.599 -2.981 1.00 0.00 C ATOM 278 CD2 TYR A 21 -1.766 -2.182 -1.238 1.00 0.00 C ATOM 279 CE1 TYR A 21 -3.228 0.040 -2.106 1.00 0.00 C ATOM 280 CE2 TYR A 21 -2.647 -1.543 -0.363 1.00 0.00 C ATOM 281 CZ TYR A 21 -3.380 -0.430 -0.796 1.00 0.00 C ATOM 282 OH TYR A 21 -4.250 0.202 0.070 1.00 0.00 O ATOM 0 H TYR A 21 2.025 -2.985 -3.802 1.00 0.00 H new ATOM 0 HA TYR A 21 0.209 -0.689 -4.483 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.162 -2.671 -4.408 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.291 -3.323 -3.034 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.227 -0.235 -3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.200 -3.039 -0.904 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.793 0.897 -2.440 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.763 -1.907 0.647 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.235 -0.253 0.938 1.00 0.00 H new ATOM 292 N ALA A 22 1.447 -1.620 -1.585 1.00 0.00 N ATOM 293 CA ALA A 22 1.948 -1.086 -0.291 1.00 0.00 C ATOM 294 C ALA A 22 3.121 -0.126 -0.545 1.00 0.00 C ATOM 295 O ALA A 22 3.451 0.693 0.293 1.00 0.00 O ATOM 296 CB ALA A 22 2.398 -2.254 0.571 1.00 0.00 C ATOM 0 H ALA A 22 1.481 -2.636 -1.671 1.00 0.00 H new ATOM 0 HA ALA A 22 1.158 -0.536 0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.769 -1.880 1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.555 -2.923 0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.193 -2.798 0.061 1.00 0.00 H new ATOM 302 N ALA A 23 3.728 -0.201 -1.713 1.00 0.00 N ATOM 303 CA ALA A 23 4.853 0.724 -2.047 1.00 0.00 C ATOM 304 C ALA A 23 4.262 2.057 -2.519 1.00 0.00 C ATOM 305 O ALA A 23 4.821 3.112 -2.290 1.00 0.00 O ATOM 306 CB ALA A 23 5.708 0.114 -3.162 1.00 0.00 C ATOM 0 H ALA A 23 3.487 -0.867 -2.447 1.00 0.00 H new ATOM 0 HA ALA A 23 5.480 0.883 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.528 0.791 -3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.113 -0.842 -2.829 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.093 -0.042 -4.048 1.00 0.00 H new ATOM 312 N GLN A 24 3.119 1.999 -3.163 1.00 0.00 N ATOM 313 CA GLN A 24 2.437 3.234 -3.652 1.00 0.00 C ATOM 314 C GLN A 24 1.943 4.044 -2.447 1.00 0.00 C ATOM 315 O GLN A 24 2.222 5.221 -2.322 1.00 0.00 O ATOM 316 CB GLN A 24 1.241 2.826 -4.525 1.00 0.00 C ATOM 317 CG GLN A 24 0.373 4.049 -4.834 1.00 0.00 C ATOM 318 CD GLN A 24 -0.945 3.957 -4.056 1.00 0.00 C ATOM 319 OE1 GLN A 24 -1.768 3.105 -4.329 1.00 0.00 O ATOM 320 NE2 GLN A 24 -1.181 4.807 -3.093 1.00 0.00 N ATOM 0 H GLN A 24 2.625 1.132 -3.372 1.00 0.00 H new ATOM 0 HA GLN A 24 3.129 3.840 -4.237 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.595 2.378 -5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.647 2.070 -4.012 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.904 4.962 -4.563 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.172 4.103 -5.904 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.491 5.522 -2.863 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.055 4.756 -2.570 1.00 0.00 H new ATOM 329 N ALA A 25 1.207 3.406 -1.565 1.00 0.00 N ATOM 330 CA ALA A 25 0.671 4.102 -0.351 1.00 0.00 C ATOM 331 C ALA A 25 1.821 4.691 0.479 1.00 0.00 C ATOM 332 O ALA A 25 1.677 5.738 1.084 1.00 0.00 O ATOM 333 CB ALA A 25 -0.101 3.096 0.505 1.00 0.00 C ATOM 0 H ALA A 25 0.953 2.421 -1.637 1.00 0.00 H new ATOM 0 HA ALA A 25 0.012 4.910 -0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.493 3.597 1.390 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.927 2.683 -0.075 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.566 2.290 0.810 1.00 0.00 H new ATOM 339 N ARG A 26 2.957 4.032 0.505 1.00 0.00 N ATOM 340 CA ARG A 26 4.118 4.557 1.288 1.00 0.00 C ATOM 341 C ARG A 26 4.807 5.658 0.479 1.00 0.00 C ATOM 342 O ARG A 26 5.273 6.638 1.025 1.00 0.00 O ATOM 343 CB ARG A 26 5.112 3.425 1.569 1.00 0.00 C ATOM 344 CG ARG A 26 5.635 3.543 3.006 1.00 0.00 C ATOM 345 CD ARG A 26 6.675 4.665 3.087 1.00 0.00 C ATOM 346 NE ARG A 26 6.066 5.864 3.735 1.00 0.00 N ATOM 347 CZ ARG A 26 6.479 6.252 4.914 1.00 0.00 C ATOM 348 NH1 ARG A 26 6.092 5.609 5.985 1.00 0.00 N ATOM 349 NH2 ARG A 26 7.275 7.283 5.020 1.00 0.00 N ATOM 0 H ARG A 26 3.128 3.153 0.017 1.00 0.00 H new ATOM 0 HA ARG A 26 3.766 4.961 2.237 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.628 2.459 1.426 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.942 3.473 0.864 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.810 3.749 3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.080 2.599 3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.542 4.331 3.658 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.030 4.919 2.088 1.00 0.00 H new ATOM 0 HE ARG A 26 5.327 6.381 3.258 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.469 4.806 5.900 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.413 5.911 6.905 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.574 7.785 4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.597 7.586 5.939 1.00 0.00 H new ATOM 363 N ALA A 27 4.862 5.499 -0.822 1.00 0.00 N ATOM 364 CA ALA A 27 5.506 6.527 -1.693 1.00 0.00 C ATOM 365 C ALA A 27 4.663 7.810 -1.694 1.00 0.00 C ATOM 366 O ALA A 27 5.179 8.898 -1.871 1.00 0.00 O ATOM 367 CB ALA A 27 5.609 5.976 -3.115 1.00 0.00 C ATOM 0 H ALA A 27 4.484 4.693 -1.320 1.00 0.00 H new ATOM 0 HA ALA A 27 6.501 6.759 -1.314 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.078 6.719 -3.760 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.211 5.067 -3.110 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.611 5.748 -3.490 1.00 0.00 H new ATOM 373 N ARG A 28 3.372 7.689 -1.485 1.00 0.00 N ATOM 374 CA ARG A 28 2.492 8.896 -1.453 1.00 0.00 C ATOM 375 C ARG A 28 2.522 9.493 -0.043 1.00 0.00 C ATOM 376 O ARG A 28 2.518 10.697 0.131 1.00 0.00 O ATOM 377 CB ARG A 28 1.057 8.496 -1.817 1.00 0.00 C ATOM 378 CG ARG A 28 0.312 9.712 -2.380 1.00 0.00 C ATOM 379 CD ARG A 28 -0.551 10.340 -1.282 1.00 0.00 C ATOM 380 NE ARG A 28 -0.536 11.823 -1.424 1.00 0.00 N ATOM 381 CZ ARG A 28 0.032 12.564 -0.508 1.00 0.00 C ATOM 382 NH1 ARG A 28 -0.564 12.751 0.641 1.00 0.00 N ATOM 383 NH2 ARG A 28 1.193 13.119 -0.744 1.00 0.00 N ATOM 0 H ARG A 28 2.891 6.802 -1.335 1.00 0.00 H new ATOM 0 HA ARG A 28 2.848 9.634 -2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.068 7.691 -2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.540 8.116 -0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.025 10.444 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.313 9.411 -3.220 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.573 9.968 -1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.173 10.054 -0.300 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.969 12.261 -2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.470 12.319 0.822 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.123 13.329 1.356 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.655 12.974 -1.642 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.637 13.697 -0.030 1.00 0.00 H new ATOM 397 N GLU A 29 2.571 8.649 0.959 1.00 0.00 N ATOM 398 CA GLU A 29 2.621 9.137 2.371 1.00 0.00 C ATOM 399 C GLU A 29 4.008 9.731 2.647 1.00 0.00 C ATOM 400 O GLU A 29 4.137 10.732 3.328 1.00 0.00 O ATOM 401 CB GLU A 29 2.362 7.969 3.328 1.00 0.00 C ATOM 402 CG GLU A 29 2.233 8.493 4.764 1.00 0.00 C ATOM 403 CD GLU A 29 3.438 8.033 5.592 1.00 0.00 C ATOM 404 OE1 GLU A 29 3.361 6.963 6.171 1.00 0.00 O ATOM 405 OE2 GLU A 29 4.418 8.762 5.634 1.00 0.00 O ATOM 0 H GLU A 29 2.579 7.634 0.857 1.00 0.00 H new ATOM 0 HA GLU A 29 1.858 9.900 2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.451 7.445 3.039 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.177 7.248 3.266 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.176 9.582 4.760 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.310 8.127 5.213 1.00 0.00 H new ATOM 412 N ARG A 30 5.039 9.120 2.109 1.00 0.00 N ATOM 413 CA ARG A 30 6.431 9.633 2.315 1.00 0.00 C ATOM 414 C ARG A 30 6.552 11.047 1.723 1.00 0.00 C ATOM 415 O ARG A 30 7.336 11.853 2.191 1.00 0.00 O ATOM 416 CB ARG A 30 7.432 8.686 1.630 1.00 0.00 C ATOM 417 CG ARG A 30 7.329 8.813 0.107 1.00 0.00 C ATOM 418 CD ARG A 30 8.474 9.684 -0.419 1.00 0.00 C ATOM 419 NE ARG A 30 9.636 8.820 -0.776 1.00 0.00 N ATOM 420 CZ ARG A 30 10.522 8.506 0.133 1.00 0.00 C ATOM 421 NH1 ARG A 30 11.519 9.317 0.379 1.00 0.00 N ATOM 422 NH2 ARG A 30 10.411 7.383 0.794 1.00 0.00 N ATOM 0 H ARG A 30 4.974 8.282 1.532 1.00 0.00 H new ATOM 0 HA ARG A 30 6.652 9.675 3.382 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.446 8.922 1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.233 7.657 1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.370 7.826 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.370 9.253 -0.167 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.145 10.247 -1.292 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.768 10.412 0.337 1.00 0.00 H new ATOM 0 HE ARG A 30 9.740 8.474 -1.730 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.604 10.192 -0.138 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.211 9.074 1.088 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.633 6.752 0.600 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.102 7.138 1.503 1.00 0.00 H new ATOM 436 N GLU A 31 5.776 11.353 0.704 1.00 0.00 N ATOM 437 CA GLU A 31 5.829 12.711 0.083 1.00 0.00 C ATOM 438 C GLU A 31 5.305 13.742 1.087 1.00 0.00 C ATOM 439 O GLU A 31 5.963 14.721 1.378 1.00 0.00 O ATOM 440 CB GLU A 31 4.958 12.729 -1.180 1.00 0.00 C ATOM 441 CG GLU A 31 5.299 13.960 -2.028 1.00 0.00 C ATOM 442 CD GLU A 31 4.281 15.075 -1.758 1.00 0.00 C ATOM 443 OE1 GLU A 31 3.202 15.016 -2.324 1.00 0.00 O ATOM 444 OE2 GLU A 31 4.600 15.972 -0.993 1.00 0.00 O ATOM 0 H GLU A 31 5.106 10.713 0.277 1.00 0.00 H new ATOM 0 HA GLU A 31 6.857 12.954 -0.187 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.122 11.820 -1.759 1.00 0.00 H new ATOM 0 HB3 GLU A 31 3.903 12.746 -0.905 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.305 14.308 -1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.293 13.697 -3.086 1.00 0.00 H new