USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 hydrogens (2 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -16.122 -15.113 -2.522 1.00 0.00 N ATOM 2 CA TRP A 1 -15.865 -14.078 -1.506 1.00 0.00 C ATOM 3 C TRP A 1 -14.726 -13.151 -1.926 1.00 0.00 C ATOM 4 O TRP A 1 -13.580 -13.358 -1.539 1.00 0.00 O ATOM 5 CB TRP A 1 -15.640 -14.709 -0.129 1.00 0.00 C ATOM 6 CG TRP A 1 -15.175 -13.778 0.948 1.00 0.00 C ATOM 7 CD1 TRP A 1 -15.934 -12.825 1.536 1.00 0.00 C ATOM 8 CD2 TRP A 1 -13.849 -13.658 1.553 1.00 0.00 C ATOM 9 NE1 TRP A 1 -15.177 -12.135 2.458 1.00 0.00 N ATOM 10 CE2 TRP A 1 -13.884 -12.610 2.515 1.00 0.00 C ATOM 11 CE3 TRP A 1 -12.625 -14.341 1.407 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -12.771 -12.251 3.282 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -11.504 -13.991 2.174 1.00 0.00 C ATOM 14 CH2 TRP A 1 -11.572 -12.947 3.106 1.00 0.00 C ATOM 0 H1 TRP A 1 -16.901 -15.725 -2.205 1.00 0.00 H new ATOM 0 H2 TRP A 1 -16.382 -14.660 -3.421 1.00 0.00 H new ATOM 0 H3 TRP A 1 -15.265 -15.686 -2.658 1.00 0.00 H new ATOM 0 HA TRP A 1 -16.753 -13.450 -1.425 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -16.573 -15.171 0.194 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -14.907 -15.509 -0.233 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -16.974 -12.634 1.316 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -15.530 -11.367 3.029 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -12.549 -15.147 0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -12.837 -11.447 4.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -10.578 -14.532 2.045 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -10.701 -12.681 3.686 1.00 0.00 H new ATOM 27 N ASP A 2 -15.056 -12.126 -2.718 1.00 0.00 N ATOM 28 CA ASP A 2 -14.102 -11.161 -3.263 1.00 0.00 C ATOM 29 C ASP A 2 -14.419 -9.691 -2.966 1.00 0.00 C ATOM 30 O ASP A 2 -14.470 -8.877 -3.890 1.00 0.00 O ATOM 31 CB ASP A 2 -13.873 -11.412 -4.766 1.00 0.00 C ATOM 32 CG ASP A 2 -13.069 -12.671 -5.083 1.00 0.00 C ATOM 33 OD1 ASP A 2 -12.521 -13.284 -4.144 1.00 0.00 O ATOM 34 OD2 ASP A 2 -13.009 -13.020 -6.284 1.00 0.00 O1- ATOM 0 H ASP A 2 -16.018 -11.942 -3.003 1.00 0.00 H new ATOM 0 HA ASP A 2 -13.170 -11.340 -2.727 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.841 -11.480 -5.262 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.358 -10.551 -5.191 1.00 0.00 H new ATOM 39 N PRO A 3 -14.639 -9.322 -1.699 1.00 0.00 N ATOM 40 CA PRO A 3 -14.986 -7.956 -1.314 1.00 0.00 C ATOM 41 C PRO A 3 -13.833 -6.986 -1.586 1.00 0.00 C ATOM 42 O PRO A 3 -14.056 -5.786 -1.736 1.00 0.00 O ATOM 43 CB PRO A 3 -15.292 -8.035 0.185 1.00 0.00 C ATOM 44 CG PRO A 3 -14.462 -9.232 0.654 1.00 0.00 C ATOM 45 CD PRO A 3 -14.557 -10.182 -0.535 1.00 0.00 C ATOM 0 HA PRO A 3 -15.832 -7.578 -1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -15.005 -7.120 0.702 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -16.355 -8.186 0.371 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.431 -8.952 0.869 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -14.868 -9.677 1.563 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.686 -10.836 -0.588 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -15.434 -10.825 -0.457 1.00 0.00 H new ATOM 53 N TYR A 4 -12.606 -7.506 -1.649 1.00 0.00 N ATOM 54 CA TYR A 4 -11.410 -6.752 -1.997 1.00 0.00 C ATOM 55 C TYR A 4 -10.373 -7.832 -2.304 1.00 0.00 C ATOM 56 O TYR A 4 -10.730 -8.933 -2.731 1.00 0.00 O ATOM 57 CB TYR A 4 -10.979 -5.871 -0.808 1.00 0.00 C ATOM 58 CG TYR A 4 -10.381 -6.575 0.394 1.00 0.00 C ATOM 59 CD1 TYR A 4 -11.216 -7.256 1.290 1.00 0.00 C ATOM 60 CD2 TYR A 4 -8.995 -6.533 0.624 1.00 0.00 C ATOM 61 CE1 TYR A 4 -10.671 -7.913 2.403 1.00 0.00 C ATOM 62 CE2 TYR A 4 -8.445 -7.182 1.736 1.00 0.00 C ATOM 63 CZ TYR A 4 -9.282 -7.877 2.633 1.00 0.00 C ATOM 64 OH TYR A 4 -8.748 -8.508 3.715 1.00 0.00 O ATOM 0 H TYR A 4 -12.416 -8.489 -1.454 1.00 0.00 H new ATOM 0 HA TYR A 4 -11.552 -6.074 -2.838 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.251 -5.145 -1.171 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.850 -5.308 -0.471 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.283 -7.275 1.123 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.352 -5.998 -0.059 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -11.317 -8.447 3.084 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.379 -7.150 1.907 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.776 -8.383 3.720 1.00 0.00 H new ATOM 74 N PHE A 5 -9.093 -7.519 -2.087 1.00 0.00 N ATOM 75 CA PHE A 5 -7.972 -8.424 -2.310 1.00 0.00 C ATOM 76 C PHE A 5 -8.264 -9.705 -1.525 1.00 0.00 C ATOM 77 O PHE A 5 -7.800 -10.771 -1.918 1.00 0.00 O ATOM 78 CB PHE A 5 -6.758 -7.753 -1.677 1.00 0.00 C ATOM 79 CG PHE A 5 -5.468 -7.982 -2.419 1.00 0.00 C ATOM 80 CD1 PHE A 5 -4.849 -9.239 -2.413 1.00 0.00 C ATOM 81 CD2 PHE A 5 -4.896 -6.912 -3.117 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.645 -9.423 -3.108 1.00 0.00 C ATOM 83 CE2 PHE A 5 -3.694 -7.095 -3.811 1.00 0.00 C ATOM 84 CZ PHE A 5 -3.070 -8.349 -3.806 1.00 0.00 C ATOM 0 H PHE A 5 -8.804 -6.604 -1.742 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.812 -8.643 -3.366 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.942 -6.680 -1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.646 -8.118 -0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.297 -10.062 -1.876 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.381 -5.947 -3.120 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.161 -10.389 -3.106 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.249 -6.271 -4.349 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.143 -8.490 -4.341 1.00 0.00 H new ATOM 94 N ALA A 6 -9.031 -9.611 -0.429 1.00 0.00 N ATOM 95 CA ALA A 6 -9.426 -10.761 0.369 1.00 0.00 C ATOM 96 C ALA A 6 -8.215 -11.642 0.706 1.00 0.00 C ATOM 97 O ALA A 6 -7.105 -11.143 0.870 1.00 0.00 O ATOM 98 CB ALA A 6 -10.541 -11.509 -0.372 1.00 0.00 C ATOM 0 H ALA A 6 -9.393 -8.725 -0.076 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.822 -10.440 1.333 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.849 -12.375 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.393 -10.844 -0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.174 -11.840 -1.344 1.00 0.00 H new ATOM 104 N GLY A 7 -8.431 -12.959 0.810 1.00 0.00 N ATOM 105 CA GLY A 7 -7.383 -13.904 1.161 1.00 0.00 C ATOM 106 C GLY A 7 -6.374 -14.147 0.039 1.00 0.00 C ATOM 107 O GLY A 7 -5.501 -14.999 0.183 1.00 0.00 O ATOM 0 H GLY A 7 -9.341 -13.392 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.854 -13.536 2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.840 -14.854 1.438 1.00 0.00 H new ATOM 111 N VAL A 8 -6.464 -13.421 -1.078 1.00 0.00 N ATOM 112 CA VAL A 8 -5.549 -13.603 -2.200 1.00 0.00 C ATOM 113 C VAL A 8 -4.115 -13.225 -1.840 1.00 0.00 C ATOM 114 O VAL A 8 -3.184 -13.575 -2.564 1.00 0.00 O ATOM 115 CB VAL A 8 -6.062 -12.843 -3.427 1.00 0.00 C ATOM 116 CG1 VAL A 8 -5.234 -13.160 -4.673 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.516 -13.226 -3.712 1.00 0.00 C ATOM 0 H VAL A 8 -7.168 -12.698 -1.227 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.522 -14.664 -2.449 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.980 -11.779 -3.204 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.628 -12.603 -5.523 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.196 -12.876 -4.502 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.288 -14.228 -4.883 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.871 -12.680 -4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.579 -14.297 -3.903 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.134 -12.973 -2.851 1.00 0.00 H new ATOM 127 N LYS A 9 -3.916 -12.521 -0.719 1.00 0.00 N ATOM 128 CA LYS A 9 -2.570 -12.212 -0.240 1.00 0.00 C ATOM 129 C LYS A 9 -1.816 -13.497 0.102 1.00 0.00 C ATOM 130 O LYS A 9 -0.608 -13.468 0.309 1.00 0.00 O ATOM 131 CB LYS A 9 -2.642 -11.286 0.976 1.00 0.00 C ATOM 132 CG LYS A 9 -3.392 -9.994 0.636 1.00 0.00 C ATOM 133 CD LYS A 9 -3.398 -9.029 1.824 1.00 0.00 C ATOM 134 CE LYS A 9 -4.134 -9.645 3.016 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.176 -8.712 4.157 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.667 -12.158 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.025 -11.699 -1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.144 -11.797 1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.634 -11.047 1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.924 -9.514 -0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.417 -10.230 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.374 -8.787 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.879 -8.094 1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.150 -9.910 2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.638 -10.568 3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.681 -9.156 4.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.206 -8.479 4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.671 -7.842 3.876 1.00 0.00 H new ATOM 149 N LYS A 10 -2.526 -14.629 0.158 1.00 0.00 N ATOM 150 CA LYS A 10 -1.943 -15.946 0.372 1.00 0.00 C ATOM 151 C LYS A 10 -0.997 -16.307 -0.770 1.00 0.00 C ATOM 152 O LYS A 10 -0.011 -17.013 -0.555 1.00 0.00 O ATOM 153 CB LYS A 10 -3.096 -16.949 0.465 1.00 0.00 C ATOM 154 CG LYS A 10 -2.627 -18.401 0.515 1.00 0.00 C ATOM 155 CD LYS A 10 -3.831 -19.349 0.610 1.00 0.00 C ATOM 156 CE LYS A 10 -4.761 -19.181 -0.595 1.00 0.00 C ATOM 157 NZ LYS A 10 -5.879 -20.142 -0.537 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.540 -14.649 0.053 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.356 -15.960 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.686 -16.733 1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.755 -16.816 -0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.043 -18.632 -0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.971 -18.549 1.373 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.482 -20.380 0.663 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.382 -19.151 1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.152 -18.164 -0.618 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.198 -19.328 -1.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.495 -20.008 -1.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.504 -21.112 -0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.428 -19.984 0.332 1.00 0.00 H new ATOM 171 N LEU A 11 -1.289 -15.824 -1.980 1.00 0.00 N ATOM 172 CA LEU A 11 -0.434 -16.049 -3.136 1.00 0.00 C ATOM 173 C LEU A 11 0.676 -15.007 -3.151 1.00 0.00 C ATOM 174 O LEU A 11 1.811 -15.320 -3.503 1.00 0.00 O ATOM 175 CB LEU A 11 -1.271 -15.916 -4.413 1.00 0.00 C ATOM 176 CG LEU A 11 -1.924 -17.229 -4.856 1.00 0.00 C ATOM 177 CD1 LEU A 11 -0.850 -18.221 -5.303 1.00 0.00 C ATOM 178 CD2 LEU A 11 -2.772 -17.845 -3.746 1.00 0.00 C ATOM 0 H LEU A 11 -2.121 -15.269 -2.180 1.00 0.00 H new ATOM 0 HA LEU A 11 0.002 -17.047 -3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.048 -15.169 -4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.635 -15.546 -5.218 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.586 -17.004 -5.692 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.322 -19.152 -5.616 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.290 -17.799 -6.138 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.171 -18.420 -4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.217 -18.774 -4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.143 -18.052 -2.880 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.562 -17.149 -3.463 1.00 0.00 H new ATOM 190 N THR A 12 0.353 -13.769 -2.772 1.00 0.00 N ATOM 191 CA THR A 12 1.322 -12.690 -2.837 1.00 0.00 C ATOM 192 C THR A 12 2.395 -12.709 -1.756 1.00 0.00 C ATOM 193 O THR A 12 3.506 -12.246 -2.001 1.00 0.00 O ATOM 194 CB THR A 12 0.645 -11.323 -2.968 1.00 0.00 C ATOM 195 OG1 THR A 12 0.352 -10.807 -1.692 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.644 -11.394 -3.786 1.00 0.00 C ATOM 0 H THR A 12 -0.565 -13.497 -2.421 1.00 0.00 H new ATOM 0 HA THR A 12 1.878 -12.878 -3.755 1.00 0.00 H new ATOM 0 HB THR A 12 1.342 -10.668 -3.491 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.079 -9.932 -1.784 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.088 -10.401 -3.852 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.419 -11.758 -4.789 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.345 -12.074 -3.302 1.00 0.00 H new ATOM 204 N LYS A 13 2.090 -13.234 -0.563 1.00 0.00 N ATOM 205 CA LYS A 13 3.079 -13.281 0.510 1.00 0.00 C ATOM 206 C LYS A 13 4.237 -14.204 0.136 1.00 0.00 C ATOM 207 O LYS A 13 5.339 -14.052 0.657 1.00 0.00 O ATOM 208 CB LYS A 13 2.416 -13.737 1.811 1.00 0.00 C ATOM 209 CG LYS A 13 1.953 -15.193 1.748 1.00 0.00 C ATOM 210 CD LYS A 13 1.291 -15.580 3.069 1.00 0.00 C ATOM 211 CE LYS A 13 0.912 -17.062 3.036 1.00 0.00 C ATOM 212 NZ LYS A 13 0.283 -17.487 4.301 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.179 -13.626 -0.322 1.00 0.00 H new ATOM 0 HA LYS A 13 3.485 -12.280 0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.119 -13.617 2.636 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.561 -13.095 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.250 -15.326 0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.803 -15.847 1.551 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.971 -15.386 3.899 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.403 -14.970 3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.227 -17.245 2.208 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.803 -17.663 2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.038 -18.496 4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.947 -17.334 5.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.580 -16.930 4.464 1.00 0.00 H new ATOM 226 N ALA A 14 3.995 -15.160 -0.766 1.00 0.00 N ATOM 227 CA ALA A 14 5.036 -16.050 -1.248 1.00 0.00 C ATOM 228 C ALA A 14 5.857 -15.380 -2.346 1.00 0.00 C ATOM 229 O ALA A 14 7.048 -15.655 -2.478 1.00 0.00 O ATOM 230 CB ALA A 14 4.386 -17.328 -1.777 1.00 0.00 C ATOM 0 H ALA A 14 3.077 -15.332 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 14 5.712 -16.291 -0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.158 -18.005 -2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.829 -17.812 -0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.706 -17.080 -2.592 1.00 0.00 H new ATOM 236 N ILE A 15 5.237 -14.500 -3.136 1.00 0.00 N ATOM 237 CA ILE A 15 5.928 -13.804 -4.214 1.00 0.00 C ATOM 238 C ILE A 15 6.815 -12.692 -3.655 1.00 0.00 C ATOM 239 O ILE A 15 7.898 -12.440 -4.178 1.00 0.00 O ATOM 240 CB ILE A 15 4.898 -13.249 -5.208 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.210 -14.423 -5.920 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.562 -12.327 -6.235 1.00 0.00 C ATOM 243 CD1 ILE A 15 3.035 -13.953 -6.777 1.00 0.00 C ATOM 0 H ILE A 15 4.251 -14.254 -3.045 1.00 0.00 H new ATOM 0 HA ILE A 15 6.576 -14.506 -4.739 1.00 0.00 H new ATOM 0 HB ILE A 15 4.161 -12.661 -4.661 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.934 -14.943 -6.548 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.857 -15.141 -5.180 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.808 -11.949 -6.926 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.035 -11.490 -5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.316 -12.884 -6.791 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.574 -14.812 -7.265 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.299 -13.456 -6.145 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.393 -13.255 -7.534 1.00 0.00 H new ATOM 255 N LEU A 16 6.373 -12.022 -2.587 1.00 0.00 N ATOM 256 CA LEU A 16 7.156 -10.970 -1.961 1.00 0.00 C ATOM 257 C LEU A 16 8.418 -11.537 -1.305 1.00 0.00 C ATOM 258 O LEU A 16 9.327 -10.780 -0.971 1.00 0.00 O ATOM 259 CB LEU A 16 6.287 -10.234 -0.936 1.00 0.00 C ATOM 260 CG LEU A 16 5.148 -9.457 -1.607 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.171 -8.968 -0.543 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.682 -8.244 -2.373 1.00 0.00 C ATOM 0 H LEU A 16 5.472 -12.196 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 16 7.480 -10.265 -2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.870 -10.953 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.907 -9.546 -0.361 1.00 0.00 H new ATOM 0 HG LEU A 16 4.650 -10.127 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.361 -8.416 -1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.760 -9.823 -0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.692 -8.316 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.851 -7.713 -2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.199 -7.577 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.377 -8.577 -3.144 1.00 0.00 H new ATOM 274 N ALA A 17 8.479 -12.859 -1.120 1.00 0.00 N ATOM 275 CA ALA A 17 9.672 -13.516 -0.610 1.00 0.00 C ATOM 276 C ALA A 17 10.633 -13.856 -1.749 1.00 0.00 C ATOM 277 O ALA A 17 11.826 -14.037 -1.515 1.00 0.00 O ATOM 278 CB ALA A 17 9.258 -14.788 0.126 1.00 0.00 C ATOM 0 H ALA A 17 7.706 -13.494 -1.320 1.00 0.00 H new ATOM 0 HA ALA A 17 10.188 -12.843 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.145 -15.289 0.513 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.597 -14.531 0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.736 -15.453 -0.562 1.00 0.00 H new ATOM 284 N VAL A 18 10.117 -13.948 -2.979 1.00 0.00 N ATOM 285 CA VAL A 18 10.929 -14.270 -4.145 1.00 0.00 C ATOM 286 C VAL A 18 11.499 -12.980 -4.737 1.00 0.00 C ATOM 287 O VAL A 18 12.608 -12.983 -5.272 1.00 0.00 O ATOM 288 CB VAL A 18 10.049 -14.997 -5.171 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.772 -15.177 -6.507 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.673 -16.376 -4.633 1.00 0.00 C ATOM 0 H VAL A 18 9.130 -13.801 -3.188 1.00 0.00 H new ATOM 0 HA VAL A 18 11.760 -14.918 -3.865 1.00 0.00 H new ATOM 0 HB VAL A 18 9.159 -14.389 -5.335 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.118 -15.695 -7.208 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.036 -14.200 -6.912 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.678 -15.764 -6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.048 -16.893 -5.361 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.578 -16.956 -4.455 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.124 -16.264 -3.698 1.00 0.00 H new ATOM 300 N ARG A 19 10.750 -11.878 -4.639 1.00 0.00 N ATOM 301 CA ARG A 19 11.199 -10.577 -5.111 1.00 0.00 C ATOM 302 C ARG A 19 12.235 -9.984 -4.159 1.00 0.00 C ATOM 303 O ARG A 19 12.352 -10.423 -3.013 1.00 0.00 O ATOM 304 CB ARG A 19 9.999 -9.639 -5.267 1.00 0.00 C ATOM 305 CG ARG A 19 8.992 -10.131 -6.313 1.00 0.00 C ATOM 306 CD ARG A 19 9.611 -10.184 -7.711 1.00 0.00 C ATOM 307 NE ARG A 19 8.626 -10.625 -8.706 1.00 0.00 N ATOM 308 CZ ARG A 19 7.835 -9.804 -9.406 1.00 0.00 C ATOM 309 NH1 ARG A 19 7.891 -8.483 -9.234 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 6.977 -10.306 -10.285 1.00 0.00 N ATOM 0 H ARG A 19 9.816 -11.869 -4.229 1.00 0.00 H new ATOM 0 HA ARG A 19 11.675 -10.700 -6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.496 -9.537 -4.305 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.353 -8.647 -5.549 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.634 -11.122 -6.036 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.125 -9.470 -6.323 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.991 -9.199 -7.982 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.462 -10.865 -7.710 1.00 0.00 H new ATOM 0 HE ARG A 19 8.539 -11.627 -8.875 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.544 -8.084 -8.560 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.281 -7.872 -9.776 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.922 -11.315 -10.425 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.372 -9.683 -10.820 1.00 0.00 H new ATOM 324 N ALA A 20 12.980 -8.986 -4.639 1.00 0.00 N ATOM 325 CA ALA A 20 14.007 -8.315 -3.855 1.00 0.00 C ATOM 326 C ALA A 20 14.241 -6.900 -4.381 1.00 0.00 C ATOM 327 O ALA A 20 13.838 -6.564 -5.495 1.00 0.00 O ATOM 328 CB ALA A 20 15.301 -9.132 -3.913 1.00 0.00 C ATOM 0 H ALA A 20 12.884 -8.622 -5.587 1.00 0.00 H new ATOM 0 HA ALA A 20 13.678 -8.238 -2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 20 16.073 -8.633 -3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.122 -10.127 -3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 20 15.631 -9.219 -4.948 1.00 0.00 H new HETATM 334 N NH2 A 21 14.896 -6.059 -3.580 1.00 0.00 N TER 337 NH2 A 21