USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 149 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 13 THR OG1 : rot 180:sc= -0.236 USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.0731 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -70:sc= 1.15 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -136:sc= -0.439 (180deg=-2.73!) USER MOD ----------------------------------------------------------------- ATOM 67 N PHE A 12 -15.365 -2.429 1.900 1.00 0.00 N ATOM 68 CA PHE A 12 -14.547 -1.518 2.692 1.00 0.00 C ATOM 69 C PHE A 12 -13.159 -2.105 2.933 1.00 0.00 C ATOM 70 O PHE A 12 -12.147 -1.441 2.709 1.00 0.00 O ATOM 71 CB PHE A 12 -15.227 -1.220 4.030 1.00 0.00 C ATOM 72 CG PHE A 12 -14.475 -0.236 4.879 1.00 0.00 C ATOM 73 CD1 PHE A 12 -14.028 0.961 4.344 1.00 0.00 C ATOM 74 CD2 PHE A 12 -14.215 -0.509 6.213 1.00 0.00 C ATOM 75 CE1 PHE A 12 -13.335 1.869 5.124 1.00 0.00 C ATOM 76 CE2 PHE A 12 -13.523 0.395 6.997 1.00 0.00 C ATOM 77 CZ PHE A 12 -13.083 1.585 6.452 1.00 0.00 C ATOM 0 HA PHE A 12 -14.438 -0.588 2.134 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -16.229 -0.834 3.841 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -15.344 -2.151 4.584 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.223 1.188 3.306 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -14.557 -1.438 6.644 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.991 2.799 4.695 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.327 0.171 8.035 1.00 0.00 H new ATOM 0 HZ PHE A 12 -12.543 2.293 7.063 1.00 0.00 H new ATOM 87 N THR A 13 -13.121 -3.352 3.390 1.00 0.00 N ATOM 88 CA THR A 13 -11.857 -4.028 3.661 1.00 0.00 C ATOM 89 C THR A 13 -11.015 -4.136 2.394 1.00 0.00 C ATOM 90 O THR A 13 -9.824 -3.825 2.400 1.00 0.00 O ATOM 91 CB THR A 13 -12.113 -5.421 4.237 1.00 0.00 C ATOM 92 OG1 THR A 13 -12.645 -6.284 3.247 1.00 0.00 O ATOM 93 CG2 THR A 13 -13.073 -5.418 5.407 1.00 0.00 C ATOM 0 H THR A 13 -13.950 -3.915 3.580 1.00 0.00 H new ATOM 0 HA THR A 13 -11.307 -3.436 4.392 1.00 0.00 H new ATOM 0 HB THR A 13 -11.142 -5.772 4.586 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.800 -7.170 3.635 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.210 -6.437 5.768 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.667 -4.801 6.209 1.00 0.00 H new ATOM 0 HG23 THR A 13 -14.034 -5.013 5.088 1.00 0.00 H new ATOM 101 N SER A 14 -11.642 -4.577 1.309 1.00 0.00 N ATOM 102 CA SER A 14 -10.950 -4.725 0.034 1.00 0.00 C ATOM 103 C SER A 14 -10.995 -3.426 -0.763 1.00 0.00 C ATOM 104 O SER A 14 -10.080 -3.124 -1.530 1.00 0.00 O ATOM 105 CB SER A 14 -11.576 -5.859 -0.781 1.00 0.00 C ATOM 106 OG SER A 14 -12.943 -6.033 -0.447 1.00 0.00 O ATOM 0 H SER A 14 -12.628 -4.838 1.287 1.00 0.00 H new ATOM 0 HA SER A 14 -9.908 -4.968 0.241 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.483 -5.641 -1.845 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.033 -6.786 -0.597 1.00 0.00 H new ATOM 0 HG SER A 14 -13.320 -6.762 -0.982 1.00 0.00 H new ATOM 112 N ASP A 15 -12.065 -2.659 -0.577 1.00 0.00 N ATOM 113 CA ASP A 15 -12.230 -1.391 -1.279 1.00 0.00 C ATOM 114 C ASP A 15 -11.078 -0.441 -0.966 1.00 0.00 C ATOM 115 O ASP A 15 -10.589 0.268 -1.846 1.00 0.00 O ATOM 116 CB ASP A 15 -13.561 -0.741 -0.896 1.00 0.00 C ATOM 117 CG ASP A 15 -13.931 0.405 -1.818 1.00 0.00 C ATOM 118 OD1 ASP A 15 -13.443 0.423 -2.967 1.00 0.00 O ATOM 119 OD2 ASP A 15 -14.708 1.283 -1.389 1.00 0.00 O ATOM 0 H ASP A 15 -12.831 -2.894 0.054 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.228 -1.595 -2.350 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.350 -1.493 -0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -13.502 -0.375 0.129 1.00 0.00 H new ATOM 124 N VAL A 16 -10.649 -0.431 0.291 1.00 0.00 N ATOM 125 CA VAL A 16 -9.555 0.432 0.717 1.00 0.00 C ATOM 126 C VAL A 16 -8.226 -0.014 0.107 1.00 0.00 C ATOM 127 O VAL A 16 -7.272 0.760 0.044 1.00 0.00 O ATOM 128 CB VAL A 16 -9.424 0.465 2.252 1.00 0.00 C ATOM 129 CG1 VAL A 16 -9.036 -0.903 2.793 1.00 0.00 C ATOM 130 CG2 VAL A 16 -8.416 1.523 2.674 1.00 0.00 C ATOM 0 H VAL A 16 -11.042 -1.011 1.032 1.00 0.00 H new ATOM 0 HA VAL A 16 -9.792 1.435 0.363 1.00 0.00 H new ATOM 0 HB VAL A 16 -10.394 0.727 2.675 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.950 -0.854 3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.800 -1.631 2.522 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -8.080 -1.205 2.366 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.334 1.535 3.761 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.443 1.293 2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.747 2.501 2.325 1.00 0.00 H new ATOM 140 N SER A 17 -8.169 -1.264 -0.339 1.00 0.00 N ATOM 141 CA SER A 17 -6.955 -1.801 -0.943 1.00 0.00 C ATOM 142 C SER A 17 -6.921 -1.525 -2.445 1.00 0.00 C ATOM 143 O SER A 17 -5.860 -1.570 -3.069 1.00 0.00 O ATOM 144 CB SER A 17 -6.857 -3.307 -0.688 1.00 0.00 C ATOM 145 OG SER A 17 -5.546 -3.783 -0.937 1.00 0.00 O ATOM 0 H SER A 17 -8.947 -1.923 -0.294 1.00 0.00 H new ATOM 0 HA SER A 17 -6.102 -1.303 -0.483 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.136 -3.523 0.343 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.566 -3.834 -1.327 1.00 0.00 H new ATOM 0 HG SER A 17 -5.510 -4.747 -0.765 1.00 0.00 H new ATOM 151 N SER A 18 -8.087 -1.248 -3.022 1.00 0.00 N ATOM 152 CA SER A 18 -8.190 -0.975 -4.451 1.00 0.00 C ATOM 153 C SER A 18 -7.683 0.425 -4.795 1.00 0.00 C ATOM 154 O SER A 18 -6.984 0.609 -5.792 1.00 0.00 O ATOM 155 CB SER A 18 -9.639 -1.131 -4.915 1.00 0.00 C ATOM 156 OG SER A 18 -10.474 -0.153 -4.319 1.00 0.00 O ATOM 0 H SER A 18 -8.974 -1.207 -2.521 1.00 0.00 H new ATOM 0 HA SER A 18 -7.562 -1.698 -4.971 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.688 -1.043 -6.000 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.001 -2.127 -4.659 1.00 0.00 H new ATOM 0 HG SER A 18 -10.578 -0.350 -3.365 1.00 0.00 H new ATOM 162 N TYR A 19 -8.045 1.412 -3.978 1.00 0.00 N ATOM 163 CA TYR A 19 -7.625 2.791 -4.222 1.00 0.00 C ATOM 164 C TYR A 19 -6.102 2.893 -4.311 1.00 0.00 C ATOM 165 O TYR A 19 -5.568 3.824 -4.913 1.00 0.00 O ATOM 166 CB TYR A 19 -8.171 3.728 -3.129 1.00 0.00 C ATOM 167 CG TYR A 19 -7.255 3.913 -1.935 1.00 0.00 C ATOM 168 CD1 TYR A 19 -6.127 4.721 -2.020 1.00 0.00 C ATOM 169 CD2 TYR A 19 -7.523 3.287 -0.726 1.00 0.00 C ATOM 170 CE1 TYR A 19 -5.291 4.895 -0.934 1.00 0.00 C ATOM 171 CE2 TYR A 19 -6.692 3.457 0.365 1.00 0.00 C ATOM 172 CZ TYR A 19 -5.578 4.261 0.256 1.00 0.00 C ATOM 173 OH TYR A 19 -4.748 4.431 1.340 1.00 0.00 O ATOM 0 H TYR A 19 -8.624 1.285 -3.148 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.040 3.105 -5.180 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.369 4.704 -3.572 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -9.127 3.337 -2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.901 5.221 -2.950 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.395 2.657 -0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.417 5.524 -1.017 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.915 2.962 1.299 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.093 3.917 2.100 1.00 0.00 H new ATOM 183 N LEU A 20 -5.410 1.930 -3.707 1.00 0.00 N ATOM 184 CA LEU A 20 -3.951 1.913 -3.718 1.00 0.00 C ATOM 185 C LEU A 20 -3.420 1.871 -5.151 1.00 0.00 C ATOM 186 O LEU A 20 -4.143 2.178 -6.098 1.00 0.00 O ATOM 187 CB LEU A 20 -3.431 0.709 -2.926 1.00 0.00 C ATOM 188 CG LEU A 20 -4.127 0.460 -1.586 1.00 0.00 C ATOM 189 CD1 LEU A 20 -3.430 -0.656 -0.824 1.00 0.00 C ATOM 190 CD2 LEU A 20 -4.160 1.735 -0.755 1.00 0.00 C ATOM 0 H LEU A 20 -5.837 1.152 -3.204 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.593 2.828 -3.247 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.535 -0.184 -3.543 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.365 0.847 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.154 0.153 -1.784 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.938 -0.820 0.126 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.459 -1.572 -1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.393 -0.377 -0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.659 1.538 0.194 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.141 2.073 -0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.704 2.509 -1.297 1.00 0.00 H new ATOM 261 N LYS A 26 4.577 4.463 -2.246 1.00 0.00 N ATOM 262 CA LYS A 26 5.930 4.991 -2.123 1.00 0.00 C ATOM 263 C LYS A 26 6.224 5.422 -0.687 1.00 0.00 C ATOM 264 O LYS A 26 7.383 5.551 -0.295 1.00 0.00 O ATOM 265 CB LYS A 26 6.136 6.167 -3.081 1.00 0.00 C ATOM 266 CG LYS A 26 7.478 6.133 -3.801 1.00 0.00 C ATOM 267 CD LYS A 26 7.317 5.954 -5.306 1.00 0.00 C ATOM 268 CE LYS A 26 6.450 4.750 -5.651 1.00 0.00 C ATOM 269 NZ LYS A 26 6.862 3.545 -4.935 1.00 0.00 N ATOM 0 HA LYS A 26 6.626 4.195 -2.389 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.335 6.168 -3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.055 7.099 -2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.019 7.058 -3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.082 5.318 -3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.873 6.854 -5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.299 5.836 -5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.410 4.974 -5.412 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.498 4.566 -6.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.867 2.737 -5.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.817 3.682 -4.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.196 3.358 -4.159 1.00 0.00 H new ATOM 281 N GLU A 27 5.171 5.646 0.096 1.00 0.00 N ATOM 282 CA GLU A 27 5.331 6.063 1.484 1.00 0.00 C ATOM 283 C GLU A 27 6.063 5.000 2.298 1.00 0.00 C ATOM 284 O GLU A 27 6.823 5.323 3.211 1.00 0.00 O ATOM 285 CB GLU A 27 3.969 6.358 2.115 1.00 0.00 C ATOM 286 CG GLU A 27 3.558 7.818 2.015 1.00 0.00 C ATOM 287 CD GLU A 27 2.677 8.094 0.812 1.00 0.00 C ATOM 288 OE1 GLU A 27 3.052 7.680 -0.305 1.00 0.00 O ATOM 289 OE2 GLU A 27 1.613 8.724 0.986 1.00 0.00 O ATOM 0 H GLU A 27 4.202 5.546 -0.207 1.00 0.00 H new ATOM 0 HA GLU A 27 5.931 6.973 1.491 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.212 5.742 1.630 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.993 6.067 3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.028 8.105 2.923 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.451 8.440 1.957 1.00 0.00 H new ATOM 296 N PHE A 28 5.833 3.731 1.968 1.00 0.00 N ATOM 297 CA PHE A 28 6.483 2.638 2.681 1.00 0.00 C ATOM 298 C PHE A 28 7.834 2.304 2.058 1.00 0.00 C ATOM 299 O PHE A 28 8.794 1.994 2.763 1.00 0.00 O ATOM 300 CB PHE A 28 5.590 1.387 2.707 1.00 0.00 C ATOM 301 CG PHE A 28 5.399 0.730 1.374 1.00 0.00 C ATOM 302 CD1 PHE A 28 6.449 0.070 0.768 1.00 0.00 C ATOM 303 CD2 PHE A 28 4.171 0.759 0.734 1.00 0.00 C ATOM 304 CE1 PHE A 28 6.290 -0.544 -0.447 1.00 0.00 C ATOM 305 CE2 PHE A 28 4.001 0.140 -0.489 1.00 0.00 C ATOM 306 CZ PHE A 28 5.064 -0.513 -1.082 1.00 0.00 C ATOM 0 H PHE A 28 5.207 3.437 1.218 1.00 0.00 H new ATOM 0 HA PHE A 28 6.647 2.968 3.707 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.023 0.662 3.396 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.613 1.662 3.105 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.410 0.037 1.259 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.339 1.270 1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.124 -1.052 -0.908 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.040 0.166 -0.980 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.937 -0.998 -2.039 1.00 0.00 H new ATOM 316 N ILE A 29 7.909 2.361 0.731 1.00 0.00 N ATOM 317 CA ILE A 29 9.150 2.047 0.035 1.00 0.00 C ATOM 318 C ILE A 29 10.319 2.868 0.587 1.00 0.00 C ATOM 319 O ILE A 29 11.480 2.489 0.439 1.00 0.00 O ATOM 320 CB ILE A 29 9.019 2.244 -1.495 1.00 0.00 C ATOM 321 CG1 ILE A 29 9.837 1.174 -2.234 1.00 0.00 C ATOM 322 CG2 ILE A 29 9.444 3.647 -1.919 1.00 0.00 C ATOM 323 CD1 ILE A 29 11.326 1.453 -2.274 1.00 0.00 C ATOM 0 H ILE A 29 7.132 2.619 0.122 1.00 0.00 H new ATOM 0 HA ILE A 29 9.358 0.992 0.215 1.00 0.00 H new ATOM 0 HB ILE A 29 7.969 2.132 -1.764 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.672 0.209 -1.754 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.466 1.090 -3.256 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.339 3.748 -2.999 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.813 4.384 -1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.484 3.812 -1.639 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.832 0.652 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.505 2.401 -2.781 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.713 1.507 -1.257 1.00 0.00 H new ATOM 335 N ALA A 30 10.003 3.986 1.233 1.00 0.00 N ATOM 336 CA ALA A 30 11.025 4.846 1.814 1.00 0.00 C ATOM 337 C ALA A 30 11.563 4.262 3.121 1.00 0.00 C ATOM 338 O ALA A 30 12.649 4.628 3.571 1.00 0.00 O ATOM 339 CB ALA A 30 10.468 6.245 2.044 1.00 0.00 C ATOM 0 H ALA A 30 9.047 4.317 1.367 1.00 0.00 H new ATOM 0 HA ALA A 30 11.855 4.908 1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.242 6.878 2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.144 6.669 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.619 6.191 2.725 1.00 0.00 H new ATOM 345 N TRP A 31 10.798 3.356 3.731 1.00 0.00 N ATOM 346 CA TRP A 31 11.205 2.734 4.989 1.00 0.00 C ATOM 347 C TRP A 31 12.019 1.457 4.750 1.00 0.00 C ATOM 348 O TRP A 31 13.153 1.334 5.211 1.00 0.00 O ATOM 349 CB TRP A 31 9.972 2.393 5.852 1.00 0.00 C ATOM 350 CG TRP A 31 9.899 0.933 6.201 1.00 0.00 C ATOM 351 CD1 TRP A 31 10.667 0.272 7.116 1.00 0.00 C ATOM 352 CD2 TRP A 31 9.052 -0.055 5.601 1.00 0.00 C ATOM 353 NE1 TRP A 31 10.356 -1.066 7.115 1.00 0.00 N ATOM 354 CE2 TRP A 31 9.365 -1.290 6.196 1.00 0.00 C ATOM 355 CE3 TRP A 31 8.058 -0.016 4.619 1.00 0.00 C ATOM 356 CZ2 TRP A 31 8.727 -2.472 5.835 1.00 0.00 C ATOM 357 CZ3 TRP A 31 7.421 -1.191 4.267 1.00 0.00 C ATOM 358 CH2 TRP A 31 7.760 -2.405 4.871 1.00 0.00 C ATOM 0 H TRP A 31 9.897 3.038 3.375 1.00 0.00 H new ATOM 0 HA TRP A 31 11.832 3.455 5.514 1.00 0.00 H new ATOM 0 HB2 TRP A 31 10.001 2.981 6.769 1.00 0.00 H new ATOM 0 HB3 TRP A 31 9.067 2.681 5.317 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.411 0.734 7.748 1.00 0.00 H new ATOM 0 HE1 TRP A 31 10.792 -1.777 7.703 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.792 0.916 4.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.987 -3.411 6.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 6.648 -1.171 3.513 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.248 -3.307 4.570 1.00 0.00 H new ATOM 369 N LEU A 32 11.400 0.491 4.069 1.00 0.00 N ATOM 370 CA LEU A 32 12.027 -0.803 3.814 1.00 0.00 C ATOM 371 C LEU A 32 13.416 -0.665 3.186 1.00 0.00 C ATOM 372 O LEU A 32 14.224 -1.591 3.259 1.00 0.00 O ATOM 373 CB LEU A 32 11.093 -1.688 2.960 1.00 0.00 C ATOM 374 CG LEU A 32 11.251 -1.589 1.443 1.00 0.00 C ATOM 375 CD1 LEU A 32 11.232 -0.143 1.000 1.00 0.00 C ATOM 376 CD2 LEU A 32 12.520 -2.291 0.989 1.00 0.00 C ATOM 0 H LEU A 32 10.460 0.583 3.683 1.00 0.00 H new ATOM 0 HA LEU A 32 12.181 -1.294 4.775 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.249 -2.727 3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 32 10.063 -1.437 3.212 1.00 0.00 H new ATOM 0 HG LEU A 32 10.407 -2.093 0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.346 -0.093 -0.083 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.284 0.313 1.287 1.00 0.00 H new ATOM 0 HD13 LEU A 32 12.052 0.394 1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.614 -2.209 -0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 32 13.383 -1.825 1.464 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.474 -3.343 1.271 1.00 0.00 H new ATOM 388 N VAL A 33 13.700 0.484 2.579 1.00 0.00 N ATOM 389 CA VAL A 33 15.002 0.708 1.960 1.00 0.00 C ATOM 390 C VAL A 33 15.977 1.327 2.959 1.00 0.00 C ATOM 391 O VAL A 33 17.130 0.907 3.057 1.00 0.00 O ATOM 392 CB VAL A 33 14.895 1.614 0.711 1.00 0.00 C ATOM 393 CG1 VAL A 33 16.276 2.027 0.215 1.00 0.00 C ATOM 394 CG2 VAL A 33 14.122 0.907 -0.395 1.00 0.00 C ATOM 0 H VAL A 33 13.052 1.268 2.503 1.00 0.00 H new ATOM 0 HA VAL A 33 15.378 -0.266 1.645 1.00 0.00 H new ATOM 0 HB VAL A 33 14.353 2.517 0.994 1.00 0.00 H new ATOM 0 HG11 VAL A 33 16.172 2.663 -0.664 1.00 0.00 H new ATOM 0 HG12 VAL A 33 16.796 2.575 1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 33 16.849 1.138 -0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 33 14.056 1.558 -1.266 1.00 0.00 H new ATOM 0 HG22 VAL A 33 14.638 -0.013 -0.668 1.00 0.00 H new ATOM 0 HG23 VAL A 33 13.118 0.669 -0.043 1.00 0.00 H new ATOM 404 N ARG A 34 15.505 2.326 3.697 1.00 0.00 N ATOM 405 CA ARG A 34 16.335 3.000 4.689 1.00 0.00 C ATOM 406 C ARG A 34 16.653 2.067 5.852 1.00 0.00 C ATOM 407 O ARG A 34 17.818 1.826 6.167 1.00 0.00 O ATOM 408 CB ARG A 34 15.632 4.258 5.203 1.00 0.00 C ATOM 409 CG ARG A 34 16.566 5.445 5.385 1.00 0.00 C ATOM 410 CD ARG A 34 16.489 6.007 6.795 1.00 0.00 C ATOM 411 NE ARG A 34 17.792 6.458 7.277 1.00 0.00 N ATOM 412 CZ ARG A 34 18.081 6.653 8.561 1.00 0.00 C ATOM 413 NH1 ARG A 34 17.162 6.440 9.495 1.00 0.00 N ATOM 414 NH2 ARG A 34 19.293 7.061 8.913 1.00 0.00 N ATOM 0 H ARG A 34 14.553 2.687 3.627 1.00 0.00 H new ATOM 0 HA ARG A 34 17.271 3.288 4.211 1.00 0.00 H new ATOM 0 HB2 ARG A 34 14.840 4.533 4.506 1.00 0.00 H new ATOM 0 HB3 ARG A 34 15.153 4.033 6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 34 17.590 5.139 5.170 1.00 0.00 H new ATOM 0 HG3 ARG A 34 16.309 6.224 4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 34 15.787 6.840 6.815 1.00 0.00 H new ATOM 0 HD3 ARG A 34 16.098 5.244 7.468 1.00 0.00 H new ATOM 0 HE ARG A 34 18.524 6.634 6.588 1.00 0.00 H new ATOM 0 HH11 ARG A 34 16.229 6.125 9.230 1.00 0.00 H new ATOM 0 HH12 ARG A 34 17.389 6.591 10.478 1.00 0.00 H new ATOM 0 HH21 ARG A 34 20.003 7.225 8.199 1.00 0.00 H new ATOM 0 HH22 ARG A 34 19.515 7.211 9.897 1.00 0.00 H new