USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 ILE N :NH3+ 151:sc= -0.768 (180deg=-1.8!) USER MOD Single : A 4 ASN : amide:sc= -2.74 K(o=-2.7,f=-8.3!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.349 5.789 -2.823 1.00 0.00 N ATOM 2 CA ILE A 1 1.785 5.256 -1.598 1.00 0.00 C ATOM 3 C ILE A 1 0.567 4.402 -1.921 1.00 0.00 C ATOM 4 O ILE A 1 0.021 4.485 -3.019 1.00 0.00 O ATOM 5 CB ILE A 1 1.408 6.408 -0.670 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.649 7.471 -1.458 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.676 7.020 -0.080 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.741 6.949 -1.809 1.00 0.00 C ATOM 0 H1 ILE A 1 2.814 6.698 -2.624 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.047 5.119 -3.204 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.591 5.934 -3.520 1.00 0.00 H new ATOM 0 HA ILE A 1 2.521 4.628 -1.096 1.00 0.00 H new ATOM 0 HB ILE A 1 0.775 6.034 0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.568 8.386 -0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.195 7.723 -2.367 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.408 7.843 0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.218 6.261 0.484 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.308 7.394 -0.885 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.283 7.709 -2.372 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.649 6.046 -2.413 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.285 6.719 -0.893 1.00 0.00 H new ATOM 22 N CYS A 2 0.171 3.598 -0.945 1.00 0.00 N ATOM 23 CA CYS A 2 -0.979 2.725 -1.114 1.00 0.00 C ATOM 24 C CYS A 2 -1.641 2.535 0.252 1.00 0.00 C ATOM 25 O CYS A 2 -1.030 2.799 1.286 1.00 0.00 O ATOM 26 CB CYS A 2 -0.586 1.390 -1.750 1.00 0.00 C ATOM 27 SG CYS A 2 -1.987 0.415 -2.411 1.00 0.00 S ATOM 0 H CYS A 2 0.626 3.533 -0.034 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.691 3.183 -1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.119 1.582 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.062 0.789 -1.007 1.00 0.00 H new ATOM 32 N CYS A 3 -2.883 2.075 0.211 1.00 0.00 N ATOM 33 CA CYS A 3 -3.636 1.845 1.432 1.00 0.00 C ATOM 34 C CYS A 3 -4.408 0.532 1.281 1.00 0.00 C ATOM 35 O CYS A 3 -5.635 0.535 1.202 1.00 0.00 O ATOM 36 CB CYS A 3 -4.564 3.018 1.754 1.00 0.00 C ATOM 37 SG CYS A 3 -4.911 3.256 3.536 1.00 0.00 S ATOM 0 H CYS A 3 -3.386 1.855 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.950 1.767 2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.121 3.932 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.509 2.870 1.231 1.00 0.00 H new ATOM 42 N ASN A 4 -3.655 -0.558 1.247 1.00 0.00 N ATOM 43 CA ASN A 4 -4.253 -1.876 1.106 1.00 0.00 C ATOM 44 C ASN A 4 -3.217 -2.942 1.465 1.00 0.00 C ATOM 45 O ASN A 4 -2.014 -2.688 1.409 1.00 0.00 O ATOM 46 CB ASN A 4 -4.708 -2.124 -0.333 1.00 0.00 C ATOM 47 CG ASN A 4 -6.193 -2.491 -0.383 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.855 -2.645 0.630 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.676 -2.621 -1.615 1.00 0.00 N ATOM 0 H ASN A 4 -2.637 -0.556 1.315 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.116 -1.927 1.770 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.530 -1.232 -0.933 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.116 -2.927 -0.772 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.657 -2.864 -1.755 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.066 -2.478 -2.420 1.00 0.00 H new ATOM 56 N PRO A 5 -3.732 -4.144 1.834 1.00 0.00 N ATOM 57 CA PRO A 5 -2.866 -5.251 2.202 1.00 0.00 C ATOM 58 C PRO A 5 -2.215 -5.871 0.964 1.00 0.00 C ATOM 59 O PRO A 5 -1.071 -6.322 1.019 1.00 0.00 O ATOM 60 CB PRO A 5 -3.763 -6.222 2.951 1.00 0.00 C ATOM 61 CG PRO A 5 -5.186 -5.849 2.574 1.00 0.00 C ATOM 62 CD PRO A 5 -5.151 -4.482 1.912 1.00 0.00 C ATOM 0 HA PRO A 5 -2.029 -4.941 2.828 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.542 -7.252 2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.611 -6.144 4.027 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.608 -6.591 1.896 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.822 -5.828 3.459 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.606 -4.510 0.922 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.702 -3.745 2.496 1.00 0.00 H new ATOM 70 N ALA A 6 -2.970 -5.875 -0.124 1.00 0.00 N ATOM 71 CA ALA A 6 -2.482 -6.433 -1.373 1.00 0.00 C ATOM 72 C ALA A 6 -1.308 -5.591 -1.878 1.00 0.00 C ATOM 73 O ALA A 6 -0.531 -6.043 -2.718 1.00 0.00 O ATOM 74 CB ALA A 6 -3.627 -6.502 -2.386 1.00 0.00 C ATOM 0 H ALA A 6 -3.918 -5.500 -0.166 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.119 -7.450 -1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.259 -6.921 -3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.423 -7.135 -1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.016 -5.499 -2.565 1.00 0.00 H new ATOM 80 N CYS A 7 -1.216 -4.382 -1.345 1.00 0.00 N ATOM 81 CA CYS A 7 -0.151 -3.472 -1.731 1.00 0.00 C ATOM 82 C CYS A 7 1.175 -4.042 -1.222 1.00 0.00 C ATOM 83 O CYS A 7 2.220 -3.835 -1.836 1.00 0.00 O ATOM 84 CB CYS A 7 -0.400 -2.055 -1.211 1.00 0.00 C ATOM 85 SG CYS A 7 -2.035 -1.355 -1.644 1.00 0.00 S ATOM 0 H CYS A 7 -1.862 -4.011 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.117 -3.388 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.298 -2.058 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.376 -1.398 -1.603 1.00 0.00 H new ATOM 90 N GLY A 8 1.088 -4.748 -0.104 1.00 0.00 N ATOM 91 CA GLY A 8 2.268 -5.349 0.495 1.00 0.00 C ATOM 92 C GLY A 8 3.409 -4.335 0.595 1.00 0.00 C ATOM 93 O GLY A 8 3.383 -3.447 1.445 1.00 0.00 O ATOM 0 H GLY A 8 0.219 -4.917 0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.024 -5.726 1.488 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.588 -6.204 -0.101 1.00 0.00 H new ATOM 97 N PRO A 9 4.410 -4.506 -0.311 1.00 0.00 N ATOM 98 CA PRO A 9 5.558 -3.616 -0.334 1.00 0.00 C ATOM 99 C PRO A 9 5.191 -2.261 -0.944 1.00 0.00 C ATOM 100 O PRO A 9 6.058 -1.412 -1.145 1.00 0.00 O ATOM 101 CB PRO A 9 6.616 -4.359 -1.132 1.00 0.00 C ATOM 102 CG PRO A 9 5.872 -5.426 -1.918 1.00 0.00 C ATOM 103 CD PRO A 9 4.474 -5.545 -1.333 1.00 0.00 C ATOM 0 HA PRO A 9 5.925 -3.378 0.664 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.149 -3.682 -1.800 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.360 -4.807 -0.473 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.823 -5.158 -2.973 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.395 -6.380 -1.855 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.711 -5.396 -2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.307 -6.533 -0.904 1.00 0.00 H new ATOM 111 N LYS A 10 3.906 -2.102 -1.220 1.00 0.00 N ATOM 112 CA LYS A 10 3.413 -0.866 -1.802 1.00 0.00 C ATOM 113 C LYS A 10 2.524 -0.147 -0.786 1.00 0.00 C ATOM 114 O LYS A 10 2.106 0.988 -1.014 1.00 0.00 O ATOM 115 CB LYS A 10 2.720 -1.141 -3.138 1.00 0.00 C ATOM 116 CG LYS A 10 2.400 0.164 -3.870 1.00 0.00 C ATOM 117 CD LYS A 10 0.992 0.127 -4.466 1.00 0.00 C ATOM 118 CE LYS A 10 0.998 -0.522 -5.850 1.00 0.00 C ATOM 119 NZ LYS A 10 -0.371 -0.930 -6.239 1.00 0.00 N ATOM 0 H LYS A 10 3.190 -2.809 -1.051 1.00 0.00 H new ATOM 0 HA LYS A 10 4.242 -0.197 -2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.360 -1.764 -3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.800 -1.700 -2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.484 1.003 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.130 0.329 -4.662 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.328 -0.428 -3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.597 1.140 -4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.397 0.178 -6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.656 -1.391 -5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.348 -1.369 -7.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.739 -1.614 -5.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.989 -0.094 -6.262 1.00 0.00 H new ATOM 133 N TYR A 11 2.260 -0.837 0.315 1.00 0.00 N ATOM 134 CA TYR A 11 1.429 -0.278 1.367 1.00 0.00 C ATOM 135 C TYR A 11 2.122 0.905 2.045 1.00 0.00 C ATOM 136 O TYR A 11 3.172 0.740 2.665 1.00 0.00 O ATOM 137 CB TYR A 11 1.236 -1.398 2.391 1.00 0.00 C ATOM 138 CG TYR A 11 0.329 -1.020 3.563 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.774 -0.218 3.352 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.614 -1.480 4.833 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.628 0.138 4.456 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.239 -1.124 5.937 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.319 -0.333 5.694 1.00 0.00 C ATOM 144 OH TYR A 11 -2.124 0.004 6.736 1.00 0.00 O ATOM 0 H TYR A 11 2.607 -1.778 0.500 1.00 0.00 H new ATOM 0 HA TYR A 11 0.485 0.083 0.959 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.817 -2.269 1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.211 -1.693 2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.997 0.143 2.359 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.477 -2.107 4.999 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.494 0.765 4.304 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.026 -1.477 6.935 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.782 -0.404 7.559 1.00 0.00 H new ATOM 154 N SER A 12 1.508 2.069 1.905 1.00 0.00 N ATOM 155 CA SER A 12 2.054 3.279 2.497 1.00 0.00 C ATOM 156 C SER A 12 0.927 4.271 2.795 1.00 0.00 C ATOM 157 O SER A 12 0.841 5.324 2.166 1.00 0.00 O ATOM 158 CB SER A 12 3.096 3.920 1.578 1.00 0.00 C ATOM 159 OG SER A 12 4.351 4.091 2.231 1.00 0.00 O ATOM 0 H SER A 12 0.637 2.201 1.390 1.00 0.00 H new ATOM 0 HA SER A 12 2.549 3.010 3.430 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.230 3.298 0.693 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.731 4.888 1.236 1.00 0.00 H new ATOM 0 HG SER A 12 4.989 4.501 1.611 1.00 0.00 H new ATOM 165 N CYS A 13 0.093 3.898 3.754 1.00 0.00 N ATOM 166 CA CYS A 13 -1.024 4.741 4.143 1.00 0.00 C ATOM 167 C CYS A 13 -1.300 4.517 5.630 1.00 0.00 C ATOM 168 O CYS A 13 -2.339 3.966 5.997 1.00 0.00 O ATOM 169 CB CYS A 13 -2.263 4.471 3.285 1.00 0.00 C ATOM 170 SG CYS A 13 -3.830 5.118 3.974 1.00 0.00 S ATOM 0 H CYS A 13 0.168 3.023 4.273 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.768 5.787 3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.108 4.909 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.362 3.395 3.143 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.355 4.955 6.448 1.00 0.00 N TER 178 NH2 A 14