USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=1 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 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0.933 K(o=0.93,f=-6.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.22 K(o=-2.2,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.066 3.864 -3.473 1.00 0.00 N ATOM 11 CA CYS A 2 -3.052 2.853 -3.393 1.00 0.00 C ATOM 12 C CYS A 2 -2.721 2.554 -1.950 1.00 0.00 C ATOM 13 O CYS A 2 -2.903 1.450 -1.486 1.00 0.00 O ATOM 14 CB CYS A 2 -1.810 3.318 -4.124 1.00 0.00 C ATOM 15 SG CYS A 2 -0.524 2.049 -4.372 1.00 0.00 S ATOM 0 HA CYS A 2 -3.424 1.941 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.107 3.705 -5.099 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.374 4.149 -3.570 1.00 0.00 H new ATOM 20 N CYS A 3 -2.314 3.570 -1.240 1.00 0.00 N ATOM 21 CA CYS A 3 -1.843 3.433 0.141 1.00 0.00 C ATOM 22 C CYS A 3 -2.938 2.880 1.097 1.00 0.00 C ATOM 23 O CYS A 3 -2.640 2.202 2.087 1.00 0.00 O ATOM 24 CB CYS A 3 -1.277 4.780 0.635 1.00 0.00 C ATOM 25 SG CYS A 3 -0.391 4.722 2.238 1.00 0.00 S ATOM 0 H CYS A 3 -2.294 4.528 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.044 2.691 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.596 5.168 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.099 5.491 0.719 1.00 0.00 H new ATOM 30 N SER A 4 -4.191 3.139 0.797 1.00 0.00 N ATOM 31 CA SER A 4 -5.269 2.648 1.610 1.00 0.00 C ATOM 32 C SER A 4 -5.743 1.269 1.134 1.00 0.00 C ATOM 33 O SER A 4 -6.486 0.576 1.834 1.00 0.00 O ATOM 34 CB SER A 4 -6.403 3.629 1.529 1.00 0.00 C ATOM 35 OG SER A 4 -5.965 4.928 1.880 1.00 0.00 O ATOM 0 H SER A 4 -4.484 3.690 -0.009 1.00 0.00 H new ATOM 0 HA SER A 4 -4.922 2.542 2.638 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.811 3.638 0.518 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.208 3.318 2.195 1.00 0.00 H new ATOM 0 HG SER A 4 -6.717 5.554 1.820 1.00 0.00 H new ATOM 41 N ASP A 5 -5.284 0.870 -0.025 1.00 0.00 N ATOM 42 CA ASP A 5 -5.707 -0.374 -0.646 1.00 0.00 C ATOM 43 C ASP A 5 -4.659 -1.436 -0.398 1.00 0.00 C ATOM 44 O ASP A 5 -3.561 -1.323 -0.898 1.00 0.00 O ATOM 45 CB ASP A 5 -5.914 -0.156 -2.151 1.00 0.00 C ATOM 46 CG ASP A 5 -6.289 -1.411 -2.910 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.389 -1.972 -2.671 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.498 -1.848 -3.791 1.00 0.00 O ATOM 0 H ASP A 5 -4.603 1.396 -0.572 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.652 -0.703 -0.213 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.695 0.590 -2.295 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.999 0.254 -2.577 1.00 0.00 H new ATOM 53 N PRO A 6 -4.987 -2.473 0.402 1.00 0.00 N ATOM 54 CA PRO A 6 -4.042 -3.541 0.794 1.00 0.00 C ATOM 55 C PRO A 6 -3.129 -4.109 -0.336 1.00 0.00 C ATOM 56 O PRO A 6 -1.912 -4.174 -0.135 1.00 0.00 O ATOM 57 CB PRO A 6 -4.923 -4.614 1.428 1.00 0.00 C ATOM 58 CG PRO A 6 -6.112 -3.867 1.929 1.00 0.00 C ATOM 59 CD PRO A 6 -6.319 -2.691 1.005 1.00 0.00 C ATOM 0 HA PRO A 6 -3.295 -3.132 1.474 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.208 -5.375 0.701 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.405 -5.126 2.239 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.993 -4.508 1.940 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.951 -3.529 2.953 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.071 -2.907 0.246 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.660 -1.810 1.549 1.00 0.00 H new ATOM 67 N PRO A 7 -3.653 -4.507 -1.540 1.00 0.00 N ATOM 68 CA PRO A 7 -2.793 -5.008 -2.626 1.00 0.00 C ATOM 69 C PRO A 7 -1.827 -3.928 -3.153 1.00 0.00 C ATOM 70 O PRO A 7 -0.784 -4.230 -3.721 1.00 0.00 O ATOM 71 CB PRO A 7 -3.789 -5.411 -3.725 1.00 0.00 C ATOM 72 CG PRO A 7 -5.089 -5.565 -3.027 1.00 0.00 C ATOM 73 CD PRO A 7 -5.077 -4.548 -1.938 1.00 0.00 C ATOM 0 HA PRO A 7 -2.156 -5.827 -2.290 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.847 -4.650 -4.504 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.488 -6.340 -4.209 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.923 -5.400 -3.709 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.201 -6.571 -2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.427 -3.577 -2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.720 -4.838 -1.107 1.00 0.00 H new ATOM 81 N CYS A 8 -2.165 -2.680 -2.929 1.00 0.00 N ATOM 82 CA CYS A 8 -1.351 -1.573 -3.379 1.00 0.00 C ATOM 83 C CYS A 8 -0.619 -0.982 -2.158 1.00 0.00 C ATOM 84 O CYS A 8 -0.001 0.067 -2.216 1.00 0.00 O ATOM 85 CB CYS A 8 -2.250 -0.520 -4.040 1.00 0.00 C ATOM 86 SG CYS A 8 -1.457 0.520 -5.341 1.00 0.00 S ATOM 0 H CYS A 8 -3.011 -2.402 -2.431 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.616 -1.905 -4.112 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.107 -1.029 -4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.637 0.139 -3.262 1.00 0.00 H new ATOM 91 N ARG A 9 -0.663 -1.691 -1.064 1.00 0.00 N ATOM 92 CA ARG A 9 -0.038 -1.229 0.136 1.00 0.00 C ATOM 93 C ARG A 9 1.012 -2.192 0.592 1.00 0.00 C ATOM 94 O ARG A 9 2.164 -1.842 0.755 1.00 0.00 O ATOM 95 CB ARG A 9 -1.070 -1.124 1.210 1.00 0.00 C ATOM 96 CG ARG A 9 -0.536 -0.579 2.500 1.00 0.00 C ATOM 97 CD ARG A 9 -1.606 -0.570 3.577 1.00 0.00 C ATOM 98 NE ARG A 9 -2.130 -1.922 3.869 1.00 0.00 N ATOM 99 CZ ARG A 9 -3.372 -2.189 4.297 1.00 0.00 C ATOM 100 NH1 ARG A 9 -4.267 -1.212 4.395 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.714 -3.433 4.617 1.00 0.00 N ATOM 0 H ARG A 9 -1.129 -2.595 -0.983 1.00 0.00 H new ATOM 0 HA ARG A 9 0.422 -0.261 -0.063 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.881 -0.484 0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.497 -2.110 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.310 -1.181 2.830 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.165 0.434 2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.194 -0.139 4.490 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.427 0.074 3.263 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.498 -2.711 3.734 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.009 -0.257 4.144 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.212 -1.417 4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.031 -4.186 4.537 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.659 -3.634 4.943 1.00 0.00 H new ATOM 115 N ASN A 10 0.601 -3.409 0.797 1.00 0.00 N ATOM 116 CA ASN A 10 1.482 -4.435 1.348 1.00 0.00 C ATOM 117 C ASN A 10 2.552 -4.859 0.363 1.00 0.00 C ATOM 118 O ASN A 10 3.559 -5.443 0.741 1.00 0.00 O ATOM 119 CB ASN A 10 0.705 -5.645 1.890 1.00 0.00 C ATOM 120 CG ASN A 10 -0.202 -5.305 3.081 1.00 0.00 C ATOM 121 OD1 ASN A 10 -0.762 -4.209 3.175 1.00 0.00 O ATOM 122 ND2 ASN A 10 -0.345 -6.225 3.995 1.00 0.00 N ATOM 0 H ASN A 10 -0.345 -3.732 0.594 1.00 0.00 H new ATOM 0 HA ASN A 10 1.989 -3.976 2.197 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.097 -6.065 1.089 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.413 -6.417 2.191 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.931 -6.047 4.811 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.129 -7.123 3.894 1.00 0.00 H new ATOM 129 N LYS A 11 2.339 -4.548 -0.896 1.00 0.00 N ATOM 130 CA LYS A 11 3.302 -4.803 -1.928 1.00 0.00 C ATOM 131 C LYS A 11 4.154 -3.563 -2.133 1.00 0.00 C ATOM 132 O LYS A 11 5.043 -3.538 -2.976 1.00 0.00 O ATOM 133 CB LYS A 11 2.568 -5.102 -3.224 1.00 0.00 C ATOM 134 CG LYS A 11 1.617 -6.309 -3.243 1.00 0.00 C ATOM 135 CD LYS A 11 2.296 -7.688 -3.177 1.00 0.00 C ATOM 136 CE LYS A 11 2.830 -8.051 -1.797 1.00 0.00 C ATOM 137 NZ LYS A 11 3.288 -9.449 -1.730 1.00 0.00 N ATOM 0 H LYS A 11 1.482 -4.107 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 11 3.930 -5.647 -1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.993 -4.217 -3.496 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.313 -5.250 -4.005 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.930 -6.221 -2.402 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.016 -6.262 -4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.581 -8.449 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.119 -7.711 -3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.656 -7.387 -1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.050 -7.890 -1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.643 -9.653 -0.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.494 -10.085 -1.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.051 -9.598 -2.421 1.00 0.00 H new ATOM 151 N HIS A 12 3.869 -2.536 -1.362 1.00 0.00 N ATOM 152 CA HIS A 12 4.503 -1.227 -1.501 1.00 0.00 C ATOM 153 C HIS A 12 4.768 -0.646 -0.094 1.00 0.00 C ATOM 154 O HIS A 12 4.374 0.492 0.202 1.00 0.00 O ATOM 155 CB HIS A 12 3.527 -0.296 -2.259 1.00 0.00 C ATOM 156 CG HIS A 12 3.076 -0.814 -3.598 1.00 0.00 C ATOM 157 ND1 HIS A 12 3.736 -0.615 -4.787 1.00 0.00 N ATOM 158 CD2 HIS A 12 2.009 -1.574 -3.891 1.00 0.00 C ATOM 159 CE1 HIS A 12 3.058 -1.255 -5.748 1.00 0.00 C ATOM 160 NE2 HIS A 12 1.990 -1.858 -5.253 1.00 0.00 N ATOM 0 H HIS A 12 3.183 -2.579 -0.609 1.00 0.00 H new ATOM 0 HA HIS A 12 5.444 -1.313 -2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.649 -0.127 -1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.007 0.672 -2.402 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.275 -1.914 -3.176 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.345 -1.276 -6.789 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.300 -2.412 -5.761 1.00 0.00 H new ATOM 168 N PRO A 13 5.494 -1.386 0.786 1.00 0.00 N ATOM 169 CA PRO A 13 5.627 -1.020 2.193 1.00 0.00 C ATOM 170 C PRO A 13 6.527 0.192 2.419 1.00 0.00 C ATOM 171 O PRO A 13 6.405 0.885 3.436 1.00 0.00 O ATOM 172 CB PRO A 13 6.226 -2.281 2.855 1.00 0.00 C ATOM 173 CG PRO A 13 6.260 -3.325 1.784 1.00 0.00 C ATOM 174 CD PRO A 13 6.291 -2.588 0.485 1.00 0.00 C ATOM 0 HA PRO A 13 4.666 -0.724 2.613 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.226 -2.083 3.240 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.618 -2.606 3.699 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.137 -3.963 1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.385 -3.972 1.844 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.308 -2.337 0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.855 -3.173 -0.325 1.00 0.00 H new ATOM 182 N ASP A 14 7.378 0.480 1.462 1.00 0.00 N ATOM 183 CA ASP A 14 8.323 1.574 1.606 1.00 0.00 C ATOM 184 C ASP A 14 7.711 2.897 1.182 1.00 0.00 C ATOM 185 O ASP A 14 8.013 3.936 1.756 1.00 0.00 O ATOM 186 CB ASP A 14 9.613 1.290 0.844 1.00 0.00 C ATOM 187 CG ASP A 14 10.631 2.385 0.977 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.241 2.519 2.060 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.883 3.107 -0.010 1.00 0.00 O ATOM 0 H ASP A 14 7.439 -0.023 0.577 1.00 0.00 H new ATOM 0 HA ASP A 14 8.573 1.656 2.664 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.043 0.356 1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.380 1.145 -0.211 1.00 0.00 H new ATOM 194 N LEU A 15 6.831 2.865 0.200 1.00 0.00 N ATOM 195 CA LEU A 15 6.176 4.076 -0.232 1.00 0.00 C ATOM 196 C LEU A 15 4.887 4.309 0.559 1.00 0.00 C ATOM 197 O LEU A 15 4.371 5.429 0.634 1.00 0.00 O ATOM 198 CB LEU A 15 5.977 4.117 -1.780 1.00 0.00 C ATOM 199 CG LEU A 15 5.108 3.035 -2.454 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.616 3.301 -2.268 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.454 2.917 -3.928 1.00 0.00 C ATOM 0 H LEU A 15 6.558 2.023 -0.306 1.00 0.00 H new ATOM 0 HA LEU A 15 6.833 4.917 -0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.547 5.087 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.965 4.078 -2.239 1.00 0.00 H new ATOM 0 HG LEU A 15 5.329 2.087 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.042 2.515 -2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.379 3.314 -1.204 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.361 4.265 -2.708 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.832 2.149 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.275 3.872 -4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.504 2.645 -4.035 1.00 0.00 H new ATOM 213 N CYS A 16 4.377 3.244 1.134 1.00 0.00 N ATOM 214 CA CYS A 16 3.219 3.300 1.986 1.00 0.00 C ATOM 215 C CYS A 16 3.402 2.353 3.165 1.00 0.00 C ATOM 216 O CYS A 16 3.747 2.781 4.264 1.00 0.00 O ATOM 217 CB CYS A 16 1.928 2.984 1.217 1.00 0.00 C ATOM 218 SG CYS A 16 0.444 2.874 2.289 1.00 0.00 S ATOM 0 H CYS A 16 4.761 2.306 1.020 1.00 0.00 H new ATOM 0 HA CYS A 16 3.120 4.319 2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.766 3.755 0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.053 2.041 0.686 1.00 0.00 H new