USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 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 4 SER OG : rot -34:sc= 0.0269 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0681) USER MOD Single : A 12 HIS : no HD1:sc= -0.453 X(o=-0.45,f=0.013) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.708 4.083 -3.326 1.00 0.00 N ATOM 11 CA CYS A 2 -3.055 2.764 -3.303 1.00 0.00 C ATOM 12 C CYS A 2 -2.675 2.384 -1.889 1.00 0.00 C ATOM 13 O CYS A 2 -2.833 1.258 -1.462 1.00 0.00 O ATOM 14 CB CYS A 2 -1.801 2.826 -4.128 1.00 0.00 C ATOM 15 SG CYS A 2 -1.002 1.210 -4.468 1.00 0.00 S ATOM 0 HA CYS A 2 -3.748 2.024 -3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.036 3.303 -5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.082 3.467 -3.618 1.00 0.00 H new ATOM 20 N CYS A 3 -2.199 3.341 -1.163 1.00 0.00 N ATOM 21 CA CYS A 3 -1.787 3.106 0.216 1.00 0.00 C ATOM 22 C CYS A 3 -2.985 2.781 1.124 1.00 0.00 C ATOM 23 O CYS A 3 -2.821 2.269 2.228 1.00 0.00 O ATOM 24 CB CYS A 3 -1.016 4.298 0.750 1.00 0.00 C ATOM 25 SG CYS A 3 -0.309 4.084 2.414 1.00 0.00 S ATOM 0 H CYS A 3 -2.079 4.301 -1.486 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.132 2.235 0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.207 4.527 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.679 5.163 0.763 1.00 0.00 H new ATOM 30 N SER A 4 -4.175 3.054 0.651 1.00 0.00 N ATOM 31 CA SER A 4 -5.360 2.750 1.392 1.00 0.00 C ATOM 32 C SER A 4 -5.923 1.396 0.912 1.00 0.00 C ATOM 33 O SER A 4 -6.840 0.834 1.518 1.00 0.00 O ATOM 34 CB SER A 4 -6.387 3.877 1.202 1.00 0.00 C ATOM 35 OG SER A 4 -7.499 3.743 2.080 1.00 0.00 O ATOM 0 H SER A 4 -4.343 3.491 -0.255 1.00 0.00 H new ATOM 0 HA SER A 4 -5.132 2.674 2.455 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.904 4.839 1.374 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.738 3.876 0.170 1.00 0.00 H new ATOM 0 HG SER A 4 -7.694 2.793 2.219 1.00 0.00 H new ATOM 41 N ASP A 5 -5.336 0.871 -0.139 1.00 0.00 N ATOM 42 CA ASP A 5 -5.746 -0.384 -0.737 1.00 0.00 C ATOM 43 C ASP A 5 -4.778 -1.472 -0.311 1.00 0.00 C ATOM 44 O ASP A 5 -3.648 -1.487 -0.763 1.00 0.00 O ATOM 45 CB ASP A 5 -5.755 -0.255 -2.273 1.00 0.00 C ATOM 46 CG ASP A 5 -6.031 -1.559 -3.001 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.217 -1.953 -3.126 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.080 -2.189 -3.508 1.00 0.00 O ATOM 0 H ASP A 5 -4.546 1.310 -0.612 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.752 -0.640 -0.404 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.509 0.477 -2.561 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.791 0.135 -2.600 1.00 0.00 H new ATOM 53 N PRO A 6 -5.193 -2.381 0.592 1.00 0.00 N ATOM 54 CA PRO A 6 -4.324 -3.453 1.108 1.00 0.00 C ATOM 55 C PRO A 6 -3.518 -4.240 0.033 1.00 0.00 C ATOM 56 O PRO A 6 -2.292 -4.367 0.194 1.00 0.00 O ATOM 57 CB PRO A 6 -5.263 -4.363 1.907 1.00 0.00 C ATOM 58 CG PRO A 6 -6.401 -3.477 2.294 1.00 0.00 C ATOM 59 CD PRO A 6 -6.536 -2.435 1.204 1.00 0.00 C ATOM 0 HA PRO A 6 -3.527 -3.020 1.712 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.603 -5.207 1.307 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.765 -4.775 2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.321 -4.052 2.395 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.213 -3.005 3.258 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.296 -2.716 0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.828 -1.467 1.611 1.00 0.00 H new ATOM 67 N PRO A 7 -4.157 -4.757 -1.092 1.00 0.00 N ATOM 68 CA PRO A 7 -3.429 -5.495 -2.122 1.00 0.00 C ATOM 69 C PRO A 7 -2.218 -4.739 -2.657 1.00 0.00 C ATOM 70 O PRO A 7 -1.113 -5.301 -2.726 1.00 0.00 O ATOM 71 CB PRO A 7 -4.458 -5.708 -3.232 1.00 0.00 C ATOM 72 CG PRO A 7 -5.755 -5.693 -2.529 1.00 0.00 C ATOM 73 CD PRO A 7 -5.602 -4.686 -1.431 1.00 0.00 C ATOM 0 HA PRO A 7 -3.023 -6.423 -1.721 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.403 -4.920 -3.983 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.296 -6.654 -3.749 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.565 -5.417 -3.205 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.996 -6.678 -2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.888 -3.687 -1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.228 -4.930 -0.573 1.00 0.00 H new ATOM 81 N CYS A 8 -2.383 -3.472 -3.006 1.00 0.00 N ATOM 82 CA CYS A 8 -1.252 -2.763 -3.542 1.00 0.00 C ATOM 83 C CYS A 8 -0.410 -2.119 -2.447 1.00 0.00 C ATOM 84 O CYS A 8 0.754 -1.854 -2.651 1.00 0.00 O ATOM 85 CB CYS A 8 -1.607 -1.763 -4.661 1.00 0.00 C ATOM 86 SG CYS A 8 -2.442 -0.221 -4.161 1.00 0.00 S ATOM 0 H CYS A 8 -3.250 -2.941 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.640 -3.525 -4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.687 -1.496 -5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.244 -2.274 -5.382 1.00 0.00 H new ATOM 91 N ARG A 9 -0.978 -1.906 -1.264 1.00 0.00 N ATOM 92 CA ARG A 9 -0.223 -1.312 -0.154 1.00 0.00 C ATOM 93 C ARG A 9 0.847 -2.276 0.270 1.00 0.00 C ATOM 94 O ARG A 9 1.959 -1.889 0.601 1.00 0.00 O ATOM 95 CB ARG A 9 -1.150 -1.015 1.018 1.00 0.00 C ATOM 96 CG ARG A 9 -0.584 -0.028 2.050 1.00 0.00 C ATOM 97 CD ARG A 9 0.426 -0.660 3.009 1.00 0.00 C ATOM 98 NE ARG A 9 -0.178 -1.721 3.826 1.00 0.00 N ATOM 99 CZ ARG A 9 0.497 -2.662 4.490 1.00 0.00 C ATOM 100 NH1 ARG A 9 1.817 -2.694 4.451 1.00 0.00 N ATOM 101 NH2 ARG A 9 -0.152 -3.544 5.221 1.00 0.00 N ATOM 0 H ARG A 9 -1.948 -2.131 -1.045 1.00 0.00 H new ATOM 0 HA ARG A 9 0.228 -0.375 -0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.087 -0.616 0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.387 -1.952 1.523 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.106 0.800 1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.407 0.393 2.627 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.259 -1.072 2.439 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.837 0.110 3.662 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.196 -1.740 3.891 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.328 -1.996 3.911 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.325 -3.416 4.961 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.170 -3.508 5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.363 -4.263 5.729 1.00 0.00 H new ATOM 115 N ASN A 10 0.498 -3.529 0.254 1.00 0.00 N ATOM 116 CA ASN A 10 1.446 -4.611 0.573 1.00 0.00 C ATOM 117 C ASN A 10 2.615 -4.643 -0.439 1.00 0.00 C ATOM 118 O ASN A 10 3.684 -5.160 -0.155 1.00 0.00 O ATOM 119 CB ASN A 10 0.721 -5.972 0.655 1.00 0.00 C ATOM 120 CG ASN A 10 1.634 -7.141 1.051 1.00 0.00 C ATOM 121 OD1 ASN A 10 1.824 -7.420 2.242 1.00 0.00 O ATOM 122 ND2 ASN A 10 2.149 -7.871 0.084 1.00 0.00 N ATOM 0 H ASN A 10 -0.442 -3.852 0.023 1.00 0.00 H new ATOM 0 HA ASN A 10 1.875 -4.410 1.555 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.091 -5.897 1.378 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.267 -6.190 -0.312 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.719 -8.687 0.309 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.978 -7.621 -0.890 1.00 0.00 H new ATOM 129 N LYS A 11 2.408 -4.026 -1.589 1.00 0.00 N ATOM 130 CA LYS A 11 3.415 -3.907 -2.622 1.00 0.00 C ATOM 131 C LYS A 11 4.232 -2.652 -2.411 1.00 0.00 C ATOM 132 O LYS A 11 5.289 -2.475 -3.016 1.00 0.00 O ATOM 133 CB LYS A 11 2.742 -3.799 -3.989 1.00 0.00 C ATOM 134 CG LYS A 11 2.121 -5.077 -4.521 1.00 0.00 C ATOM 135 CD LYS A 11 3.181 -6.143 -4.732 1.00 0.00 C ATOM 136 CE LYS A 11 2.622 -7.368 -5.431 1.00 0.00 C ATOM 137 NZ LYS A 11 1.540 -8.005 -4.667 1.00 0.00 N ATOM 0 H LYS A 11 1.520 -3.587 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 11 4.056 -4.787 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.965 -3.036 -3.932 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.480 -3.448 -4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.368 -5.440 -3.821 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.610 -4.874 -5.462 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.999 -5.730 -5.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.599 -6.434 -3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.249 -7.083 -6.415 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.424 -8.089 -5.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.249 -8.883 -5.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.876 -8.226 -3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.728 -7.358 -4.609 1.00 0.00 H new ATOM 151 N HIS A 12 3.753 -1.794 -1.545 1.00 0.00 N ATOM 152 CA HIS A 12 4.368 -0.502 -1.342 1.00 0.00 C ATOM 153 C HIS A 12 4.539 -0.155 0.159 1.00 0.00 C ATOM 154 O HIS A 12 4.194 0.968 0.577 1.00 0.00 O ATOM 155 CB HIS A 12 3.498 0.567 -2.015 1.00 0.00 C ATOM 156 CG HIS A 12 3.384 0.413 -3.495 1.00 0.00 C ATOM 157 ND1 HIS A 12 4.436 0.537 -4.368 1.00 0.00 N ATOM 158 CD2 HIS A 12 2.323 0.087 -4.237 1.00 0.00 C ATOM 159 CE1 HIS A 12 3.989 0.281 -5.594 1.00 0.00 C ATOM 160 NE2 HIS A 12 2.703 0.006 -5.576 1.00 0.00 N ATOM 0 H HIS A 12 2.933 -1.967 -0.964 1.00 0.00 H new ATOM 0 HA HIS A 12 5.365 -0.532 -1.782 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.500 0.536 -1.579 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.912 1.551 -1.793 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.326 -0.087 -3.859 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.600 0.297 -6.485 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.109 -0.219 -6.374 1.00 0.00 H new ATOM 168 N PRO A 13 5.115 -1.057 1.004 1.00 0.00 N ATOM 169 CA PRO A 13 5.263 -0.776 2.421 1.00 0.00 C ATOM 170 C PRO A 13 6.415 0.197 2.721 1.00 0.00 C ATOM 171 O PRO A 13 6.412 0.882 3.746 1.00 0.00 O ATOM 172 CB PRO A 13 5.524 -2.153 3.040 1.00 0.00 C ATOM 173 CG PRO A 13 6.212 -2.917 1.962 1.00 0.00 C ATOM 174 CD PRO A 13 5.653 -2.404 0.665 1.00 0.00 C ATOM 0 HA PRO A 13 4.381 -0.281 2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.146 -2.077 3.932 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.594 -2.637 3.340 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.291 -2.769 2.007 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.033 -3.987 2.067 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.423 -2.343 -0.104 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.871 -3.060 0.282 1.00 0.00 H new ATOM 182 N ASP A 14 7.366 0.283 1.809 1.00 0.00 N ATOM 183 CA ASP A 14 8.512 1.139 1.986 1.00 0.00 C ATOM 184 C ASP A 14 8.213 2.493 1.383 1.00 0.00 C ATOM 185 O ASP A 14 8.829 3.490 1.738 1.00 0.00 O ATOM 186 CB ASP A 14 9.769 0.516 1.356 1.00 0.00 C ATOM 187 CG ASP A 14 11.012 1.360 1.552 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.577 1.341 2.669 1.00 0.00 O ATOM 189 OD2 ASP A 14 11.459 2.043 0.596 1.00 0.00 O ATOM 0 H ASP A 14 7.361 -0.237 0.932 1.00 0.00 H new ATOM 0 HA ASP A 14 8.713 1.257 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.935 -0.470 1.789 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.600 0.371 0.289 1.00 0.00 H new ATOM 194 N LEU A 15 7.195 2.530 0.544 1.00 0.00 N ATOM 195 CA LEU A 15 6.818 3.706 -0.149 1.00 0.00 C ATOM 196 C LEU A 15 5.850 4.467 0.727 1.00 0.00 C ATOM 197 O LEU A 15 5.953 5.690 0.913 1.00 0.00 O ATOM 198 CB LEU A 15 6.066 3.284 -1.412 1.00 0.00 C ATOM 199 CG LEU A 15 5.445 4.399 -2.189 1.00 0.00 C ATOM 200 CD1 LEU A 15 6.493 5.253 -2.818 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.460 3.901 -3.201 1.00 0.00 C ATOM 0 H LEU A 15 6.610 1.721 0.335 1.00 0.00 H new ATOM 0 HA LEU A 15 7.690 4.313 -0.394 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.756 2.749 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.283 2.580 -1.130 1.00 0.00 H new ATOM 0 HG LEU A 15 4.884 5.015 -1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.018 6.058 -3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.130 5.678 -2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.098 4.648 -3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.034 4.747 -3.741 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.964 3.238 -3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.663 3.355 -2.695 1.00 0.00 H new ATOM 213 N CYS A 16 4.903 3.722 1.272 1.00 0.00 N ATOM 214 CA CYS A 16 3.866 4.251 2.173 1.00 0.00 C ATOM 215 C CYS A 16 3.653 3.317 3.373 1.00 0.00 C ATOM 216 O CYS A 16 3.908 3.685 4.517 1.00 0.00 O ATOM 217 CB CYS A 16 2.565 4.469 1.461 1.00 0.00 C ATOM 218 SG CYS A 16 1.290 5.326 2.467 1.00 0.00 S ATOM 0 H CYS A 16 4.823 2.719 1.106 1.00 0.00 H new ATOM 0 HA CYS A 16 4.221 5.217 2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.751 5.051 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.172 3.504 1.143 1.00 0.00 H new