USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 154 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 VAL N :NH3+ 173:sc= 0.691 (180deg=0.625) USER MOD Single : A 2 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.1) USER MOD Single : A 5 HIS : no HD1:sc= -0.0512 X(o=-0.051,f=-0.011) USER MOD Single : A 8 TYR OH : rot 14:sc= 0.71 USER MOD Single : A 12 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 TYR OH : rot -11:sc= 0.766 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.330 -9.346 1.383 1.00 0.00 N ATOM 2 CA VAL A 1 -0.057 -9.391 0.884 1.00 0.00 C ATOM 3 C VAL A 1 -1.026 -8.624 1.790 1.00 0.00 C ATOM 4 O VAL A 1 -1.875 -7.887 1.293 1.00 0.00 O ATOM 5 CB VAL A 1 -0.507 -10.839 0.611 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.570 -11.711 1.873 1.00 0.00 C ATOM 7 CG2 VAL A 1 -1.864 -10.873 -0.104 1.00 0.00 C ATOM 0 H1 VAL A 1 1.927 -9.973 0.807 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.690 -8.372 1.320 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.353 -9.661 2.374 1.00 0.00 H new ATOM 0 HA VAL A 1 -0.077 -8.871 -0.074 1.00 0.00 H new ATOM 0 HB VAL A 1 0.261 -11.263 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.894 -12.717 1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.417 -11.758 2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.278 -11.278 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.155 -11.908 -0.283 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.615 -10.387 0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -1.787 -10.348 -1.056 1.00 0.00 H new ATOM 19 N GLN A 2 -0.902 -8.796 3.114 1.00 0.00 N ATOM 20 CA GLN A 2 -1.758 -8.144 4.095 1.00 0.00 C ATOM 21 C GLN A 2 -1.466 -6.644 4.098 1.00 0.00 C ATOM 22 O GLN A 2 -0.434 -6.215 4.612 1.00 0.00 O ATOM 23 CB GLN A 2 -1.533 -8.782 5.474 1.00 0.00 C ATOM 24 CG GLN A 2 -2.356 -8.125 6.591 1.00 0.00 C ATOM 25 CD GLN A 2 -3.855 -8.140 6.297 1.00 0.00 C ATOM 26 OE1 GLN A 2 -4.516 -9.156 6.493 1.00 0.00 O ATOM 27 NE2 GLN A 2 -4.396 -7.014 5.826 1.00 0.00 N ATOM 0 H GLN A 2 -0.194 -9.400 3.531 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.809 -8.278 3.838 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.785 -9.841 5.422 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.475 -8.719 5.727 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.168 -8.644 7.531 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.025 -7.095 6.724 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.812 -6.191 5.677 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -5.393 -6.977 5.615 1.00 0.00 H new ATOM 36 N CYS A 3 -2.373 -5.858 3.508 1.00 0.00 N ATOM 37 CA CYS A 3 -2.179 -4.437 3.273 1.00 0.00 C ATOM 38 C CYS A 3 -3.527 -3.705 3.297 1.00 0.00 C ATOM 39 O CYS A 3 -4.479 -4.196 2.691 1.00 0.00 O ATOM 40 CB CYS A 3 -1.515 -4.270 1.906 1.00 0.00 C ATOM 41 SG CYS A 3 -1.308 -2.544 1.426 1.00 0.00 S ATOM 0 H CYS A 3 -3.274 -6.204 3.178 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.549 -4.011 4.054 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.540 -4.756 1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.115 -4.781 1.153 1.00 0.00 H new ATOM 46 N PRO A 4 -3.636 -2.543 3.969 1.00 0.00 N ATOM 47 CA PRO A 4 -4.853 -1.743 3.993 1.00 0.00 C ATOM 48 C PRO A 4 -5.039 -0.969 2.680 1.00 0.00 C ATOM 49 O PRO A 4 -4.118 -0.854 1.873 1.00 0.00 O ATOM 50 CB PRO A 4 -4.690 -0.805 5.191 1.00 0.00 C ATOM 51 CG PRO A 4 -3.182 -0.577 5.230 1.00 0.00 C ATOM 52 CD PRO A 4 -2.612 -1.928 4.800 1.00 0.00 C ATOM 0 HA PRO A 4 -5.746 -2.361 4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.238 0.127 5.054 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.056 -1.257 6.113 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.878 0.222 4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.843 -0.296 6.227 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.682 -1.802 4.246 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.385 -2.550 5.666 1.00 0.00 H new ATOM 60 N HIS A 5 -6.254 -0.447 2.472 1.00 0.00 N ATOM 61 CA HIS A 5 -6.689 0.132 1.207 1.00 0.00 C ATOM 62 C HIS A 5 -5.942 1.414 0.832 1.00 0.00 C ATOM 63 O HIS A 5 -5.617 1.595 -0.340 1.00 0.00 O ATOM 64 CB HIS A 5 -8.203 0.376 1.251 1.00 0.00 C ATOM 65 CG HIS A 5 -8.778 0.873 -0.053 1.00 0.00 C ATOM 66 ND1 HIS A 5 -9.798 1.811 -0.107 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.495 0.574 -1.365 1.00 0.00 C ATOM 68 CE1 HIS A 5 -10.069 2.033 -1.404 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.305 1.310 -2.224 1.00 0.00 N ATOM 0 H HIS A 5 -6.972 -0.417 3.196 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.448 -0.588 0.425 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.703 -0.552 1.528 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.422 1.102 2.034 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.746 -0.135 -1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.825 2.724 -1.746 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.313 1.299 -3.244 1.00 0.00 H new ATOM 77 N PHE A 6 -5.682 2.306 1.800 1.00 0.00 N ATOM 78 CA PHE A 6 -5.093 3.619 1.538 1.00 0.00 C ATOM 79 C PHE A 6 -3.768 3.538 0.778 1.00 0.00 C ATOM 80 O PHE A 6 -3.464 4.428 -0.011 1.00 0.00 O ATOM 81 CB PHE A 6 -4.952 4.435 2.829 1.00 0.00 C ATOM 82 CG PHE A 6 -3.941 3.912 3.834 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.589 4.303 3.755 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.367 3.090 4.894 1.00 0.00 C ATOM 85 CE1 PHE A 6 -1.666 3.847 4.711 1.00 0.00 C ATOM 86 CE2 PHE A 6 -3.444 2.642 5.854 1.00 0.00 C ATOM 87 CZ PHE A 6 -2.090 3.008 5.755 1.00 0.00 C ATOM 0 H PHE A 6 -5.876 2.133 2.786 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.788 4.143 0.882 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.677 5.456 2.563 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.927 4.483 3.314 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.262 4.954 2.958 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.405 2.803 4.970 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.629 4.142 4.643 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.775 2.016 6.669 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.377 2.645 6.480 1.00 0.00 H new ATOM 97 N CYS A 7 -2.995 2.471 1.000 1.00 0.00 N ATOM 98 CA CYS A 7 -1.738 2.206 0.314 1.00 0.00 C ATOM 99 C CYS A 7 -1.912 2.124 -1.206 1.00 0.00 C ATOM 100 O CYS A 7 -0.995 2.482 -1.942 1.00 0.00 O ATOM 101 CB CYS A 7 -1.165 0.892 0.843 1.00 0.00 C ATOM 102 SG CYS A 7 -0.874 0.862 2.631 1.00 0.00 S ATOM 0 H CYS A 7 -3.237 1.752 1.681 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.057 3.034 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.849 0.083 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.224 0.689 0.331 1.00 0.00 H new ATOM 107 N TYR A 8 -3.079 1.655 -1.668 1.00 0.00 N ATOM 108 CA TYR A 8 -3.407 1.480 -3.077 1.00 0.00 C ATOM 109 C TYR A 8 -4.257 2.633 -3.625 1.00 0.00 C ATOM 110 O TYR A 8 -4.538 2.657 -4.821 1.00 0.00 O ATOM 111 CB TYR A 8 -4.131 0.141 -3.260 1.00 0.00 C ATOM 112 CG TYR A 8 -3.351 -1.070 -2.783 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.090 -1.360 -3.340 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.891 -1.921 -1.800 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.383 -2.503 -2.931 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.187 -3.069 -1.398 1.00 0.00 C ATOM 117 CZ TYR A 8 -1.940 -3.369 -1.974 1.00 0.00 C ATOM 118 OH TYR A 8 -1.275 -4.502 -1.609 1.00 0.00 O ATOM 0 H TYR A 8 -3.840 1.380 -1.047 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.477 1.482 -3.646 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.079 0.180 -2.724 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.367 0.012 -4.316 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.666 -0.702 -4.084 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.848 -1.691 -1.354 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.412 -2.716 -3.352 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.604 -3.722 -0.646 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.349 -4.454 -1.926 1.00 0.00 H new ATOM 128 N GLU A 9 -4.654 3.590 -2.776 1.00 0.00 N ATOM 129 CA GLU A 9 -5.269 4.840 -3.205 1.00 0.00 C ATOM 130 C GLU A 9 -4.150 5.858 -3.429 1.00 0.00 C ATOM 131 O GLU A 9 -4.102 6.536 -4.453 1.00 0.00 O ATOM 132 CB GLU A 9 -6.252 5.337 -2.137 1.00 0.00 C ATOM 133 CG GLU A 9 -7.415 4.358 -1.942 1.00 0.00 C ATOM 134 CD GLU A 9 -8.395 4.873 -0.893 1.00 0.00 C ATOM 135 OE1 GLU A 9 -9.259 5.690 -1.276 1.00 0.00 O ATOM 136 OE2 GLU A 9 -8.267 4.441 0.273 1.00 0.00 O ATOM 0 H GLU A 9 -4.554 3.512 -1.764 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.830 4.696 -4.128 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.726 5.471 -1.192 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.642 6.313 -2.426 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.934 4.212 -2.889 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.029 3.385 -1.637 1.00 0.00 H new ATOM 143 N LEU A 10 -3.245 5.938 -2.450 1.00 0.00 N ATOM 144 CA LEU A 10 -2.041 6.746 -2.464 1.00 0.00 C ATOM 145 C LEU A 10 -0.941 5.926 -3.142 1.00 0.00 C ATOM 146 O LEU A 10 -0.110 5.311 -2.477 1.00 0.00 O ATOM 147 CB LEU A 10 -1.700 7.122 -1.013 1.00 0.00 C ATOM 148 CG LEU A 10 -2.816 7.923 -0.314 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.450 8.142 1.157 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.061 9.282 -0.980 1.00 0.00 C ATOM 0 H LEU A 10 -3.346 5.409 -1.584 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.162 7.674 -3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.505 6.212 -0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.781 7.708 -1.003 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.734 7.341 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.241 8.709 1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.334 7.177 1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.514 8.696 1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.856 9.808 -0.451 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.147 9.875 -0.944 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.355 9.130 -2.019 1.00 0.00 H new ATOM 162 N ASP A 11 -0.967 5.916 -4.482 1.00 0.00 N ATOM 163 CA ASP A 11 -0.172 5.060 -5.353 1.00 0.00 C ATOM 164 C ASP A 11 1.242 5.609 -5.526 1.00 0.00 C ATOM 165 O ASP A 11 1.660 5.988 -6.619 1.00 0.00 O ATOM 166 CB ASP A 11 -0.878 4.908 -6.706 1.00 0.00 C ATOM 167 CG ASP A 11 -2.180 4.124 -6.577 1.00 0.00 C ATOM 168 OD1 ASP A 11 -2.080 2.894 -6.379 1.00 0.00 O ATOM 169 OD2 ASP A 11 -3.248 4.766 -6.682 1.00 0.00 O ATOM 0 H ASP A 11 -1.578 6.540 -5.009 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.080 4.077 -4.892 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.086 5.894 -7.121 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.216 4.401 -7.407 1.00 0.00 H new ATOM 174 N TYR A 12 1.974 5.619 -4.417 1.00 0.00 N ATOM 175 CA TYR A 12 3.399 5.898 -4.343 1.00 0.00 C ATOM 176 C TYR A 12 3.993 5.080 -3.196 1.00 0.00 C ATOM 177 O TYR A 12 3.267 4.347 -2.526 1.00 0.00 O ATOM 178 CB TYR A 12 3.630 7.408 -4.198 1.00 0.00 C ATOM 179 CG TYR A 12 2.799 8.099 -3.133 1.00 0.00 C ATOM 180 CD1 TYR A 12 3.256 8.166 -1.803 1.00 0.00 C ATOM 181 CD2 TYR A 12 1.555 8.664 -3.473 1.00 0.00 C ATOM 182 CE1 TYR A 12 2.504 8.850 -0.833 1.00 0.00 C ATOM 183 CE2 TYR A 12 0.804 9.348 -2.503 1.00 0.00 C ATOM 184 CZ TYR A 12 1.284 9.452 -1.186 1.00 0.00 C ATOM 185 OH TYR A 12 0.561 10.133 -0.250 1.00 0.00 O ATOM 0 H TYR A 12 1.567 5.423 -3.502 1.00 0.00 H new ATOM 0 HA TYR A 12 3.908 5.601 -5.260 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.684 7.577 -3.977 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.425 7.883 -5.158 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.186 7.691 -1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.178 8.571 -4.481 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.863 8.913 0.184 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.143 9.794 -2.769 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.120 10.678 -0.696 1.00 0.00 H new ATOM 195 N GLU A 13 5.311 5.187 -2.979 1.00 0.00 N ATOM 196 CA GLU A 13 6.024 4.426 -1.965 1.00 0.00 C ATOM 197 C GLU A 13 5.722 4.993 -0.574 1.00 0.00 C ATOM 198 O GLU A 13 6.536 5.697 0.021 1.00 0.00 O ATOM 199 CB GLU A 13 7.519 4.407 -2.302 1.00 0.00 C ATOM 200 CG GLU A 13 8.286 3.433 -1.403 1.00 0.00 C ATOM 201 CD GLU A 13 9.762 3.379 -1.782 1.00 0.00 C ATOM 202 OE1 GLU A 13 10.519 4.217 -1.245 1.00 0.00 O ATOM 203 OE2 GLU A 13 10.107 2.504 -2.606 1.00 0.00 O ATOM 0 H GLU A 13 5.912 5.814 -3.514 1.00 0.00 H new ATOM 0 HA GLU A 13 5.685 3.390 -1.954 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.654 4.123 -3.346 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.931 5.410 -2.188 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.186 3.739 -0.362 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.850 2.437 -1.485 1.00 0.00 H new ATOM 210 N LEU A 14 4.527 4.669 -0.076 1.00 0.00 N ATOM 211 CA LEU A 14 4.000 5.063 1.216 1.00 0.00 C ATOM 212 C LEU A 14 4.166 3.900 2.191 1.00 0.00 C ATOM 213 O LEU A 14 4.804 4.049 3.232 1.00 0.00 O ATOM 214 CB LEU A 14 2.527 5.445 1.015 1.00 0.00 C ATOM 215 CG LEU A 14 1.748 5.762 2.299 1.00 0.00 C ATOM 216 CD1 LEU A 14 2.361 6.913 3.099 1.00 0.00 C ATOM 217 CD2 LEU A 14 0.325 6.146 1.893 1.00 0.00 C ATOM 0 H LEU A 14 3.870 4.091 -0.600 1.00 0.00 H new ATOM 0 HA LEU A 14 4.531 5.918 1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.481 6.314 0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.025 4.628 0.498 1.00 0.00 H new ATOM 0 HG LEU A 14 1.773 4.880 2.940 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.767 7.090 3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.381 6.655 3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.373 7.815 2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.258 6.378 2.785 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.356 7.020 1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.139 5.314 1.363 1.00 0.00 H new ATOM 229 N CYS A 15 3.581 2.747 1.845 1.00 0.00 N ATOM 230 CA CYS A 15 3.543 1.555 2.681 1.00 0.00 C ATOM 231 C CYS A 15 4.686 0.594 2.316 1.00 0.00 C ATOM 232 O CYS A 15 5.353 0.804 1.304 1.00 0.00 O ATOM 233 CB CYS A 15 2.167 0.909 2.506 1.00 0.00 C ATOM 234 SG CYS A 15 0.787 2.026 2.874 1.00 0.00 S ATOM 0 H CYS A 15 3.110 2.620 0.949 1.00 0.00 H new ATOM 0 HA CYS A 15 3.690 1.814 3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.071 0.552 1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.100 0.036 3.155 1.00 0.00 H new ATOM 239 N PRO A 16 4.952 -0.458 3.114 1.00 0.00 N ATOM 240 CA PRO A 16 6.053 -1.382 2.861 1.00 0.00 C ATOM 241 C PRO A 16 5.825 -2.290 1.647 1.00 0.00 C ATOM 242 O PRO A 16 4.779 -2.247 0.998 1.00 0.00 O ATOM 243 CB PRO A 16 6.207 -2.218 4.140 1.00 0.00 C ATOM 244 CG PRO A 16 5.472 -1.412 5.208 1.00 0.00 C ATOM 245 CD PRO A 16 4.358 -0.741 4.411 1.00 0.00 C ATOM 0 HA PRO A 16 6.954 -0.817 2.621 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.772 -3.211 4.021 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.256 -2.359 4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.077 -2.051 5.998 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.125 -0.682 5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.491 -1.394 4.315 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.017 0.172 4.898 1.00 0.00 H new ATOM 253 N ASP A 17 6.821 -3.142 1.368 1.00 0.00 N ATOM 254 CA ASP A 17 6.781 -4.147 0.311 1.00 0.00 C ATOM 255 C ASP A 17 5.617 -5.129 0.491 1.00 0.00 C ATOM 256 O ASP A 17 5.166 -5.709 -0.491 1.00 0.00 O ATOM 257 CB ASP A 17 8.124 -4.889 0.264 1.00 0.00 C ATOM 258 CG ASP A 17 8.164 -5.944 -0.843 1.00 0.00 C ATOM 259 OD1 ASP A 17 8.435 -5.555 -2.000 1.00 0.00 O ATOM 260 OD2 ASP A 17 7.924 -7.126 -0.512 1.00 0.00 O ATOM 0 H ASP A 17 7.698 -3.147 1.889 1.00 0.00 H new ATOM 0 HA ASP A 17 6.613 -3.638 -0.638 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.929 -4.170 0.108 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.306 -5.368 1.226 1.00 0.00 H new ATOM 265 N VAL A 18 5.117 -5.312 1.721 1.00 0.00 N ATOM 266 CA VAL A 18 3.937 -6.129 1.993 1.00 0.00 C ATOM 267 C VAL A 18 2.751 -5.707 1.116 1.00 0.00 C ATOM 268 O VAL A 18 1.946 -6.549 0.723 1.00 0.00 O ATOM 269 CB VAL A 18 3.600 -6.085 3.496 1.00 0.00 C ATOM 270 CG1 VAL A 18 2.966 -4.754 3.924 1.00 0.00 C ATOM 271 CG2 VAL A 18 2.666 -7.239 3.881 1.00 0.00 C ATOM 0 H VAL A 18 5.526 -4.893 2.556 1.00 0.00 H new ATOM 0 HA VAL A 18 4.158 -7.164 1.732 1.00 0.00 H new ATOM 0 HB VAL A 18 4.549 -6.187 4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.750 -4.781 4.992 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.657 -3.938 3.714 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.040 -4.597 3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.443 -7.186 4.947 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.740 -7.163 3.312 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.151 -8.189 3.659 1.00 0.00 H new ATOM 281 N CYS A 19 2.659 -4.410 0.797 1.00 0.00 N ATOM 282 CA CYS A 19 1.679 -3.875 -0.127 1.00 0.00 C ATOM 283 C CYS A 19 2.206 -3.999 -1.549 1.00 0.00 C ATOM 284 O CYS A 19 1.520 -4.521 -2.427 1.00 0.00 O ATOM 285 CB CYS A 19 1.420 -2.406 0.208 1.00 0.00 C ATOM 286 SG CYS A 19 0.654 -2.143 1.818 1.00 0.00 S ATOM 0 H CYS A 19 3.279 -3.699 1.186 1.00 0.00 H new ATOM 0 HA CYS A 19 0.746 -4.433 -0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.365 -1.865 0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.779 -1.976 -0.562 1.00 0.00 H new ATOM 291 N TYR A 20 3.425 -3.495 -1.762 1.00 0.00 N ATOM 292 CA TYR A 20 4.031 -3.332 -3.071 1.00 0.00 C ATOM 293 C TYR A 20 4.998 -4.491 -3.317 1.00 0.00 C ATOM 294 O TYR A 20 6.203 -4.288 -3.450 1.00 0.00 O ATOM 295 CB TYR A 20 4.717 -1.958 -3.125 1.00 0.00 C ATOM 296 CG TYR A 20 3.902 -0.796 -2.574 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.514 -0.702 -2.800 1.00 0.00 C ATOM 298 CD2 TYR A 20 4.544 0.186 -1.799 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.775 0.358 -2.244 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.811 1.259 -1.270 1.00 0.00 C ATOM 301 CZ TYR A 20 2.424 1.338 -1.472 1.00 0.00 C ATOM 302 OH TYR A 20 1.716 2.363 -0.915 1.00 0.00 O ATOM 0 H TYR A 20 4.028 -3.182 -1.001 1.00 0.00 H new ATOM 0 HA TYR A 20 3.286 -3.359 -3.866 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.654 -2.017 -2.571 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.973 -1.740 -4.162 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.016 -1.447 -3.403 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.605 0.114 -1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.710 0.419 -2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.316 2.028 -0.705 1.00 0.00 H new ATOM 0 HH TYR A 20 0.809 2.373 -1.285 1.00 0.00 H new ATOM 312 N VAL A 21 4.448 -5.710 -3.360 1.00 0.00 N ATOM 313 CA VAL A 21 5.203 -6.953 -3.457 1.00 0.00 C ATOM 314 C VAL A 21 5.977 -6.991 -4.778 1.00 0.00 C ATOM 315 O VAL A 21 5.403 -7.247 -5.834 1.00 0.00 O ATOM 316 CB VAL A 21 4.255 -8.159 -3.298 1.00 0.00 C ATOM 317 CG1 VAL A 21 5.032 -9.481 -3.380 1.00 0.00 C ATOM 318 CG2 VAL A 21 3.518 -8.121 -1.950 1.00 0.00 C ATOM 0 H VAL A 21 3.439 -5.857 -3.327 1.00 0.00 H new ATOM 0 HA VAL A 21 5.934 -7.007 -2.650 1.00 0.00 H new ATOM 0 HB VAL A 21 3.532 -8.098 -4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.342 -10.317 -3.265 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.529 -9.551 -4.347 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.778 -9.515 -2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.859 -8.985 -1.871 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.244 -8.144 -1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.928 -7.207 -1.884 1.00 0.00 H new HETATM 328 N NH2 A 22 7.286 -6.735 -4.721 1.00 0.00 N TER 331 NH2 A 22