USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 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 Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 9:sc= 0.244 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.253 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 67 N PHE A 12 -14.766 1.351 3.518 1.00 0.00 N ATOM 68 CA PHE A 12 -13.496 1.995 3.202 1.00 0.00 C ATOM 69 C PHE A 12 -12.380 0.965 3.050 1.00 0.00 C ATOM 70 O PHE A 12 -11.564 1.053 2.132 1.00 0.00 O ATOM 71 CB PHE A 12 -13.129 3.005 4.291 1.00 0.00 C ATOM 72 CG PHE A 12 -12.867 2.378 5.631 1.00 0.00 C ATOM 73 CD1 PHE A 12 -13.893 1.777 6.343 1.00 0.00 C ATOM 74 CD2 PHE A 12 -11.594 2.389 6.179 1.00 0.00 C ATOM 75 CE1 PHE A 12 -13.654 1.199 7.575 1.00 0.00 C ATOM 76 CE2 PHE A 12 -11.349 1.813 7.411 1.00 0.00 C ATOM 77 CZ PHE A 12 -12.381 1.218 8.110 1.00 0.00 C ATOM 0 HA PHE A 12 -13.611 2.518 2.252 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.243 3.557 3.978 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.938 3.729 4.390 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.891 1.760 5.930 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -10.784 2.853 5.637 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -14.462 0.733 8.119 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.352 1.828 7.827 1.00 0.00 H new ATOM 0 HZ PHE A 12 -12.193 0.768 9.074 1.00 0.00 H new ATOM 87 N THR A 13 -12.350 -0.009 3.956 1.00 0.00 N ATOM 88 CA THR A 13 -11.332 -1.059 3.929 1.00 0.00 C ATOM 89 C THR A 13 -11.156 -1.627 2.523 1.00 0.00 C ATOM 90 O THR A 13 -10.073 -2.084 2.159 1.00 0.00 O ATOM 91 CB THR A 13 -11.706 -2.181 4.898 1.00 0.00 C ATOM 92 OG1 THR A 13 -10.690 -3.167 4.939 1.00 0.00 O ATOM 93 CG2 THR A 13 -13.003 -2.873 4.541 1.00 0.00 C ATOM 0 H THR A 13 -13.020 -0.094 4.720 1.00 0.00 H new ATOM 0 HA THR A 13 -10.386 -0.614 4.237 1.00 0.00 H new ATOM 0 HB THR A 13 -11.827 -1.697 5.867 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.947 -3.876 5.565 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.209 -3.658 5.269 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.817 -2.148 4.549 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.919 -3.313 3.547 1.00 0.00 H new ATOM 101 N SER A 14 -12.227 -1.596 1.737 1.00 0.00 N ATOM 102 CA SER A 14 -12.187 -2.108 0.373 1.00 0.00 C ATOM 103 C SER A 14 -11.488 -1.123 -0.560 1.00 0.00 C ATOM 104 O SER A 14 -10.605 -1.502 -1.329 1.00 0.00 O ATOM 105 CB SER A 14 -13.604 -2.390 -0.131 1.00 0.00 C ATOM 106 OG SER A 14 -13.982 -3.730 0.133 1.00 0.00 O ATOM 0 H SER A 14 -13.132 -1.222 2.021 1.00 0.00 H new ATOM 0 HA SER A 14 -11.619 -3.039 0.379 1.00 0.00 H new ATOM 0 HB2 SER A 14 -14.307 -1.709 0.350 1.00 0.00 H new ATOM 0 HB3 SER A 14 -13.657 -2.198 -1.203 1.00 0.00 H new ATOM 0 HG SER A 14 -14.892 -3.884 -0.197 1.00 0.00 H new ATOM 112 N ASP A 15 -11.890 0.141 -0.486 1.00 0.00 N ATOM 113 CA ASP A 15 -11.302 1.180 -1.324 1.00 0.00 C ATOM 114 C ASP A 15 -9.842 1.421 -0.954 1.00 0.00 C ATOM 115 O ASP A 15 -9.031 1.798 -1.801 1.00 0.00 O ATOM 116 CB ASP A 15 -12.095 2.482 -1.189 1.00 0.00 C ATOM 117 CG ASP A 15 -13.588 2.267 -1.338 1.00 0.00 C ATOM 118 OD1 ASP A 15 -13.997 1.590 -2.305 1.00 0.00 O ATOM 119 OD2 ASP A 15 -14.349 2.777 -0.489 1.00 0.00 O ATOM 0 H ASP A 15 -12.620 0.471 0.145 1.00 0.00 H new ATOM 0 HA ASP A 15 -11.343 0.841 -2.359 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.890 2.930 -0.216 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.756 3.191 -1.944 1.00 0.00 H new ATOM 124 N VAL A 16 -9.513 1.202 0.314 1.00 0.00 N ATOM 125 CA VAL A 16 -8.150 1.396 0.795 1.00 0.00 C ATOM 126 C VAL A 16 -7.161 0.517 0.034 1.00 0.00 C ATOM 127 O VAL A 16 -5.975 0.830 -0.049 1.00 0.00 O ATOM 128 CB VAL A 16 -8.037 1.089 2.301 1.00 0.00 C ATOM 129 CG1 VAL A 16 -6.653 1.452 2.818 1.00 0.00 C ATOM 130 CG2 VAL A 16 -9.118 1.826 3.079 1.00 0.00 C ATOM 0 H VAL A 16 -10.172 0.890 1.028 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.904 2.444 0.623 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.184 0.019 2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.592 1.228 3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.901 0.873 2.282 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.473 2.515 2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.022 1.597 4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.007 2.900 2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.100 1.510 2.727 1.00 0.00 H new ATOM 140 N SER A 17 -7.654 -0.588 -0.513 1.00 0.00 N ATOM 141 CA SER A 17 -6.809 -1.513 -1.261 1.00 0.00 C ATOM 142 C SER A 17 -6.768 -1.158 -2.748 1.00 0.00 C ATOM 143 O SER A 17 -5.869 -1.588 -3.471 1.00 0.00 O ATOM 144 CB SER A 17 -7.310 -2.947 -1.084 1.00 0.00 C ATOM 145 OG SER A 17 -7.638 -3.209 0.270 1.00 0.00 O ATOM 0 H SER A 17 -8.634 -0.866 -0.453 1.00 0.00 H new ATOM 0 HA SER A 17 -5.797 -1.431 -0.865 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.186 -3.110 -1.712 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.544 -3.647 -1.418 1.00 0.00 H new ATOM 0 HG SER A 17 -7.957 -4.131 0.357 1.00 0.00 H new ATOM 151 N SER A 18 -7.756 -0.393 -3.204 1.00 0.00 N ATOM 152 CA SER A 18 -7.837 -0.008 -4.610 1.00 0.00 C ATOM 153 C SER A 18 -7.023 1.249 -4.915 1.00 0.00 C ATOM 154 O SER A 18 -6.580 1.443 -6.047 1.00 0.00 O ATOM 155 CB SER A 18 -9.297 0.214 -5.009 1.00 0.00 C ATOM 156 OG SER A 18 -9.949 1.080 -4.096 1.00 0.00 O ATOM 0 H SER A 18 -8.510 -0.028 -2.622 1.00 0.00 H new ATOM 0 HA SER A 18 -7.412 -0.825 -5.193 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.343 0.637 -6.012 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.818 -0.743 -5.043 1.00 0.00 H new ATOM 0 HG SER A 18 -9.288 1.471 -3.487 1.00 0.00 H new ATOM 162 N TYR A 19 -6.838 2.109 -3.918 1.00 0.00 N ATOM 163 CA TYR A 19 -6.086 3.345 -4.121 1.00 0.00 C ATOM 164 C TYR A 19 -4.618 3.058 -4.438 1.00 0.00 C ATOM 165 O TYR A 19 -3.950 3.856 -5.095 1.00 0.00 O ATOM 166 CB TYR A 19 -6.208 4.265 -2.895 1.00 0.00 C ATOM 167 CG TYR A 19 -5.139 4.060 -1.840 1.00 0.00 C ATOM 168 CD1 TYR A 19 -3.855 4.561 -2.016 1.00 0.00 C ATOM 169 CD2 TYR A 19 -5.418 3.372 -0.668 1.00 0.00 C ATOM 170 CE1 TYR A 19 -2.880 4.380 -1.054 1.00 0.00 C ATOM 171 CE2 TYR A 19 -4.449 3.187 0.300 1.00 0.00 C ATOM 172 CZ TYR A 19 -3.182 3.692 0.102 1.00 0.00 C ATOM 173 OH TYR A 19 -2.214 3.510 1.063 1.00 0.00 O ATOM 0 H TYR A 19 -7.194 1.976 -2.971 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.517 3.858 -4.980 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.174 5.301 -3.231 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.185 4.110 -2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.615 5.101 -2.920 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.409 2.974 -0.509 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.887 4.775 -1.207 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.683 2.649 1.207 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.590 3.006 1.815 1.00 0.00 H new ATOM 183 N LEU A 20 -4.121 1.918 -3.968 1.00 0.00 N ATOM 184 CA LEU A 20 -2.732 1.539 -4.205 1.00 0.00 C ATOM 185 C LEU A 20 -2.568 0.883 -5.573 1.00 0.00 C ATOM 186 O LEU A 20 -1.780 1.340 -6.400 1.00 0.00 O ATOM 187 CB LEU A 20 -2.243 0.588 -3.111 1.00 0.00 C ATOM 188 CG LEU A 20 -2.734 0.917 -1.698 1.00 0.00 C ATOM 189 CD1 LEU A 20 -3.716 -0.138 -1.215 1.00 0.00 C ATOM 190 CD2 LEU A 20 -1.560 1.034 -0.737 1.00 0.00 C ATOM 0 H LEU A 20 -4.657 1.243 -3.423 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.130 2.447 -4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.560 -0.424 -3.363 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.153 0.590 -3.110 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.249 1.877 -1.729 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.054 0.113 -0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.573 -0.173 -1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.226 -1.112 -1.201 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.929 1.268 0.262 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.016 0.090 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.893 1.828 -1.073 1.00 0.00 H new ATOM 261 N LYS A 26 4.682 -1.426 -2.679 1.00 0.00 N ATOM 262 CA LYS A 26 4.680 -0.496 -1.556 1.00 0.00 C ATOM 263 C LYS A 26 5.326 -1.121 -0.319 1.00 0.00 C ATOM 264 O LYS A 26 5.746 -0.413 0.595 1.00 0.00 O ATOM 265 CB LYS A 26 3.250 -0.048 -1.241 1.00 0.00 C ATOM 266 CG LYS A 26 2.912 1.335 -1.780 1.00 0.00 C ATOM 267 CD LYS A 26 3.282 1.472 -3.250 1.00 0.00 C ATOM 268 CE LYS A 26 4.571 2.259 -3.431 1.00 0.00 C ATOM 269 NZ LYS A 26 5.402 1.712 -4.501 1.00 0.00 N ATOM 0 HA LYS A 26 5.270 0.376 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.551 -0.772 -1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.106 -0.053 -0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.846 1.524 -1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.441 2.091 -1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.394 0.482 -3.691 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.473 1.969 -3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.332 3.299 -3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.133 2.254 -2.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.270 2.278 -4.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.652 0.728 -4.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.876 1.741 -5.398 1.00 0.00 H new ATOM 281 N GLU A 27 5.403 -2.449 -0.295 1.00 0.00 N ATOM 282 CA GLU A 27 6.000 -3.160 0.831 1.00 0.00 C ATOM 283 C GLU A 27 7.433 -2.694 1.085 1.00 0.00 C ATOM 284 O GLU A 27 7.774 -2.291 2.197 1.00 0.00 O ATOM 285 CB GLU A 27 5.982 -4.668 0.574 1.00 0.00 C ATOM 286 CG GLU A 27 4.683 -5.340 0.987 1.00 0.00 C ATOM 287 CD GLU A 27 4.889 -6.767 1.458 1.00 0.00 C ATOM 288 OE1 GLU A 27 5.331 -6.953 2.611 1.00 0.00 O ATOM 289 OE2 GLU A 27 4.608 -7.697 0.674 1.00 0.00 O ATOM 0 H GLU A 27 5.060 -3.053 -1.042 1.00 0.00 H new ATOM 0 HA GLU A 27 5.407 -2.938 1.718 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.154 -4.849 -0.487 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.808 -5.130 1.114 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.217 -4.762 1.785 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.992 -5.336 0.144 1.00 0.00 H new ATOM 296 N PHE A 28 8.270 -2.757 0.052 1.00 0.00 N ATOM 297 CA PHE A 28 9.666 -2.346 0.175 1.00 0.00 C ATOM 298 C PHE A 28 9.774 -0.871 0.557 1.00 0.00 C ATOM 299 O PHE A 28 10.682 -0.477 1.289 1.00 0.00 O ATOM 300 CB PHE A 28 10.426 -2.617 -1.134 1.00 0.00 C ATOM 301 CG PHE A 28 10.125 -1.642 -2.237 1.00 0.00 C ATOM 302 CD1 PHE A 28 10.584 -0.337 -2.171 1.00 0.00 C ATOM 303 CD2 PHE A 28 9.386 -2.032 -3.341 1.00 0.00 C ATOM 304 CE1 PHE A 28 10.311 0.560 -3.178 1.00 0.00 C ATOM 305 CE2 PHE A 28 9.107 -1.138 -4.352 1.00 0.00 C ATOM 306 CZ PHE A 28 9.570 0.157 -4.270 1.00 0.00 C ATOM 0 H PHE A 28 8.007 -3.088 -0.876 1.00 0.00 H new ATOM 0 HA PHE A 28 10.120 -2.936 0.971 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.496 -2.597 -0.930 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.186 -3.623 -1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.164 -0.019 -1.317 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.024 -3.047 -3.411 1.00 0.00 H new ATOM 0 HE1 PHE A 28 10.675 1.575 -3.114 1.00 0.00 H new ATOM 0 HE2 PHE A 28 8.527 -1.452 -5.207 1.00 0.00 H new ATOM 0 HZ PHE A 28 9.353 0.858 -5.062 1.00 0.00 H new ATOM 316 N ILE A 29 8.850 -0.058 0.052 1.00 0.00 N ATOM 317 CA ILE A 29 8.854 1.373 0.339 1.00 0.00 C ATOM 318 C ILE A 29 8.857 1.636 1.845 1.00 0.00 C ATOM 319 O ILE A 29 9.353 2.664 2.304 1.00 0.00 O ATOM 320 CB ILE A 29 7.655 2.091 -0.332 1.00 0.00 C ATOM 321 CG1 ILE A 29 8.097 3.450 -0.877 1.00 0.00 C ATOM 322 CG2 ILE A 29 6.481 2.258 0.629 1.00 0.00 C ATOM 323 CD1 ILE A 29 7.217 3.969 -1.993 1.00 0.00 C ATOM 0 H ILE A 29 8.091 -0.365 -0.556 1.00 0.00 H new ATOM 0 HA ILE A 29 9.772 1.782 -0.083 1.00 0.00 H new ATOM 0 HB ILE A 29 7.312 1.466 -1.157 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.102 4.175 -0.063 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.122 3.371 -1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.662 2.766 0.119 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.145 1.278 0.967 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.796 2.850 1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.590 4.936 -2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.231 3.265 -2.825 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.196 4.081 -1.629 1.00 0.00 H new ATOM 335 N ALA A 30 8.302 0.699 2.607 1.00 0.00 N ATOM 336 CA ALA A 30 8.242 0.830 4.058 1.00 0.00 C ATOM 337 C ALA A 30 9.636 0.997 4.654 1.00 0.00 C ATOM 338 O ALA A 30 9.859 1.859 5.504 1.00 0.00 O ATOM 339 CB ALA A 30 7.546 -0.377 4.669 1.00 0.00 C ATOM 0 H ALA A 30 7.887 -0.159 2.244 1.00 0.00 H new ATOM 0 HA ALA A 30 7.666 1.725 4.293 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.509 -0.265 5.753 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.532 -0.450 4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.098 -1.282 4.416 1.00 0.00 H new ATOM 345 N TRP A 31 10.572 0.167 4.203 1.00 0.00 N ATOM 346 CA TRP A 31 11.946 0.224 4.693 1.00 0.00 C ATOM 347 C TRP A 31 12.533 1.622 4.495 1.00 0.00 C ATOM 348 O TRP A 31 12.970 2.263 5.452 1.00 0.00 O ATOM 349 CB TRP A 31 12.799 -0.846 3.987 1.00 0.00 C ATOM 350 CG TRP A 31 14.111 -0.346 3.450 1.00 0.00 C ATOM 351 CD1 TRP A 31 15.129 0.217 4.164 1.00 0.00 C ATOM 352 CD2 TRP A 31 14.541 -0.369 2.085 1.00 0.00 C ATOM 353 NE1 TRP A 31 16.165 0.550 3.325 1.00 0.00 N ATOM 354 CE2 TRP A 31 15.828 0.200 2.044 1.00 0.00 C ATOM 355 CE3 TRP A 31 13.964 -0.814 0.891 1.00 0.00 C ATOM 356 CZ2 TRP A 31 16.545 0.336 0.858 1.00 0.00 C ATOM 357 CZ3 TRP A 31 14.678 -0.679 -0.285 1.00 0.00 C ATOM 358 CH2 TRP A 31 15.957 -0.108 -0.293 1.00 0.00 C ATOM 0 H TRP A 31 10.405 -0.553 3.500 1.00 0.00 H new ATOM 0 HA TRP A 31 11.950 0.015 5.763 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.994 -1.657 4.688 1.00 0.00 H new ATOM 0 HB3 TRP A 31 12.222 -1.268 3.164 1.00 0.00 H new ATOM 0 HD1 TRP A 31 15.121 0.377 5.232 1.00 0.00 H new ATOM 0 HE1 TRP A 31 17.042 0.987 3.609 1.00 0.00 H new ATOM 0 HE3 TRP A 31 12.978 -1.255 0.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 17.531 0.777 0.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 14.242 -1.019 -1.213 1.00 0.00 H new ATOM 0 HH2 TRP A 31 16.490 -0.017 -1.228 1.00 0.00 H new ATOM 369 N LEU A 32 12.537 2.089 3.251 1.00 0.00 N ATOM 370 CA LEU A 32 13.067 3.412 2.932 1.00 0.00 C ATOM 371 C LEU A 32 12.306 4.495 3.684 1.00 0.00 C ATOM 372 O LEU A 32 12.899 5.313 4.387 1.00 0.00 O ATOM 373 CB LEU A 32 12.982 3.676 1.426 1.00 0.00 C ATOM 374 CG LEU A 32 13.419 2.513 0.539 1.00 0.00 C ATOM 375 CD1 LEU A 32 12.205 1.765 0.020 1.00 0.00 C ATOM 376 CD2 LEU A 32 14.273 3.014 -0.616 1.00 0.00 C ATOM 0 H LEU A 32 12.180 1.573 2.447 1.00 0.00 H new ATOM 0 HA LEU A 32 14.112 3.437 3.241 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.954 3.937 1.176 1.00 0.00 H new ATOM 0 HB3 LEU A 32 13.597 4.544 1.190 1.00 0.00 H new ATOM 0 HG LEU A 32 14.021 1.827 1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 32 12.530 0.938 -0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 32 11.630 1.376 0.861 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.582 2.443 -0.563 1.00 0.00 H new ATOM 0 HD21 LEU A 32 14.575 2.171 -1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 32 13.697 3.719 -1.216 1.00 0.00 H new ATOM 0 HD23 LEU A 32 15.160 3.512 -0.224 1.00 0.00 H new ATOM 388 N VAL A 33 10.986 4.496 3.529 1.00 0.00 N ATOM 389 CA VAL A 33 10.141 5.481 4.190 1.00 0.00 C ATOM 390 C VAL A 33 10.387 5.496 5.697 1.00 0.00 C ATOM 391 O VAL A 33 10.672 6.543 6.279 1.00 0.00 O ATOM 392 CB VAL A 33 8.646 5.208 3.923 1.00 0.00 C ATOM 393 CG1 VAL A 33 7.773 6.227 4.642 1.00 0.00 C ATOM 394 CG2 VAL A 33 8.362 5.217 2.430 1.00 0.00 C ATOM 0 H VAL A 33 10.479 3.825 2.951 1.00 0.00 H new ATOM 0 HA VAL A 33 10.404 6.454 3.775 1.00 0.00 H new ATOM 0 HB VAL A 33 8.404 4.220 4.314 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.723 6.015 4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.954 6.168 5.715 1.00 0.00 H new ATOM 0 HG13 VAL A 33 8.016 7.229 4.287 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.303 5.023 2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.623 6.191 2.016 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.956 4.444 1.942 1.00 0.00 H new ATOM 404 N ARG A 34 10.274 4.329 6.323 1.00 0.00 N ATOM 405 CA ARG A 34 10.484 4.210 7.761 1.00 0.00 C ATOM 406 C ARG A 34 11.893 4.650 8.143 1.00 0.00 C ATOM 407 O ARG A 34 12.072 5.524 8.992 1.00 0.00 O ATOM 408 CB ARG A 34 10.250 2.768 8.215 1.00 0.00 C ATOM 409 CG ARG A 34 9.919 2.643 9.693 1.00 0.00 C ATOM 410 CD ARG A 34 8.418 2.604 9.927 1.00 0.00 C ATOM 411 NE ARG A 34 7.791 3.900 9.673 1.00 0.00 N ATOM 412 CZ ARG A 34 6.488 4.065 9.456 1.00 0.00 C ATOM 413 NH1 ARG A 34 5.668 3.022 9.467 1.00 0.00 N ATOM 414 NH2 ARG A 34 6.004 5.278 9.230 1.00 0.00 N ATOM 0 H ARG A 34 10.038 3.453 5.857 1.00 0.00 H new ATOM 0 HA ARG A 34 9.769 4.863 8.262 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.435 2.339 7.631 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.141 2.179 7.999 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.374 1.737 10.093 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.351 3.484 10.236 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.969 1.851 9.279 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.219 2.300 10.955 1.00 0.00 H new ATOM 0 HE ARG A 34 8.388 4.727 9.661 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.035 2.087 9.643 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.671 3.156 9.300 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.630 6.084 9.222 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.006 5.406 9.064 1.00 0.00 H new