USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 5 HIS : no HD1:sc= -1.49 K(o=-1.5,f=-3.2!) USER MOD Single : A 8 CYS SG : rot 180:sc= -0.442 USER MOD Single : A 9 ASN :FLIP amide:sc=-0.00973 F(o=-1.6!,f=-0.0097) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.126 F(o=-2.4!,f=-0.13) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 14 HIS : no HD1:sc= -0.291 K(o=-0.29,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.836 4.613 3.600 1.00 0.00 N ATOM 21 CA CYS A 3 1.881 4.151 2.596 1.00 0.00 C ATOM 22 C CYS A 3 2.542 3.862 1.252 1.00 0.00 C ATOM 23 O CYS A 3 1.911 3.301 0.357 1.00 0.00 O ATOM 24 CB CYS A 3 0.753 5.165 2.428 1.00 0.00 C ATOM 25 SG CYS A 3 -0.485 5.086 3.760 1.00 0.00 S ATOM 0 HA CYS A 3 1.467 3.210 2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.177 6.169 2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.259 4.995 1.471 1.00 0.00 H new ATOM 30 N SER A 4 3.832 4.147 1.144 1.00 0.00 N ATOM 31 CA SER A 4 4.577 3.837 -0.068 1.00 0.00 C ATOM 32 C SER A 4 5.357 2.536 0.095 1.00 0.00 C ATOM 33 O SER A 4 6.356 2.307 -0.588 1.00 0.00 O ATOM 34 CB SER A 4 5.531 4.984 -0.407 1.00 0.00 C ATOM 35 OG SER A 4 4.825 6.207 -0.564 1.00 0.00 O ATOM 0 H SER A 4 4.383 4.591 1.879 1.00 0.00 H new ATOM 0 HA SER A 4 3.867 3.712 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.274 5.088 0.383 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.072 4.752 -1.325 1.00 0.00 H new ATOM 0 HG SER A 4 5.457 6.924 -0.778 1.00 0.00 H new ATOM 41 N HIS A 5 4.955 1.734 1.076 1.00 0.00 N ATOM 42 CA HIS A 5 5.688 0.520 1.413 1.00 0.00 C ATOM 43 C HIS A 5 4.758 -0.682 1.419 1.00 0.00 C ATOM 44 O HIS A 5 3.723 -0.666 2.085 1.00 0.00 O ATOM 45 CB HIS A 5 6.374 0.669 2.778 1.00 0.00 C ATOM 46 CG HIS A 5 7.289 1.848 2.827 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.844 3.126 2.597 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.629 1.938 2.979 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.858 3.952 2.583 1.00 0.00 C ATOM 50 NE2 HIS A 5 8.963 3.264 2.822 1.00 0.00 N ATOM 0 H HIS A 5 4.128 1.903 1.649 1.00 0.00 H new ATOM 0 HA HIS A 5 6.454 0.361 0.654 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.615 0.768 3.554 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.939 -0.236 2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.309 1.124 3.185 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.803 5.016 2.406 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.905 3.652 2.880 1.00 0.00 H new ATOM 59 N PRO A 6 5.090 -1.720 0.631 1.00 0.00 N ATOM 60 CA PRO A 6 4.253 -2.918 0.485 1.00 0.00 C ATOM 61 C PRO A 6 3.903 -3.577 1.814 1.00 0.00 C ATOM 62 O PRO A 6 2.771 -4.017 2.008 1.00 0.00 O ATOM 63 CB PRO A 6 5.114 -3.853 -0.364 1.00 0.00 C ATOM 64 CG PRO A 6 6.008 -2.947 -1.134 1.00 0.00 C ATOM 65 CD PRO A 6 6.284 -1.776 -0.237 1.00 0.00 C ATOM 0 HA PRO A 6 3.288 -2.674 0.041 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.687 -4.539 0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.501 -4.462 -1.028 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.933 -3.454 -1.410 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.533 -2.625 -2.061 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.196 -1.920 0.343 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.410 -0.855 -0.806 1.00 0.00 H new ATOM 73 N ALA A 7 4.869 -3.629 2.728 1.00 0.00 N ATOM 74 CA ALA A 7 4.653 -4.233 4.041 1.00 0.00 C ATOM 75 C ALA A 7 3.602 -3.468 4.835 1.00 0.00 C ATOM 76 O ALA A 7 2.718 -4.064 5.451 1.00 0.00 O ATOM 77 CB ALA A 7 5.953 -4.294 4.824 1.00 0.00 C ATOM 0 H ALA A 7 5.809 -3.260 2.584 1.00 0.00 H new ATOM 0 HA ALA A 7 4.289 -5.248 3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.770 -4.747 5.798 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.680 -4.893 4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.343 -3.285 4.960 1.00 0.00 H new ATOM 83 N CYS A 8 3.685 -2.145 4.795 1.00 0.00 N ATOM 84 CA CYS A 8 2.719 -1.301 5.489 1.00 0.00 C ATOM 85 C CYS A 8 1.360 -1.381 4.805 1.00 0.00 C ATOM 86 O CYS A 8 0.322 -1.182 5.432 1.00 0.00 O ATOM 87 CB CYS A 8 3.196 0.147 5.523 1.00 0.00 C ATOM 88 SG CYS A 8 4.880 0.365 6.180 1.00 0.00 S ATOM 0 H CYS A 8 4.409 -1.633 4.291 1.00 0.00 H new ATOM 0 HA CYS A 8 2.625 -1.662 6.513 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.157 0.554 4.513 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.504 0.731 6.129 1.00 0.00 H new ATOM 0 HG CYS A 8 5.192 1.627 6.165 1.00 0.00 H new ATOM 93 N ASN A 9 1.377 -1.712 3.518 1.00 0.00 N ATOM 94 CA ASN A 9 0.149 -1.864 2.745 1.00 0.00 C ATOM 95 C ASN A 9 -0.511 -3.207 3.027 1.00 0.00 C ATOM 96 O ASN A 9 -1.682 -3.401 2.719 1.00 0.00 O ATOM 97 CB ASN A 9 0.434 -1.729 1.247 1.00 0.00 C ATOM 98 CG ASN A 9 0.772 -0.308 0.830 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.633 0.639 1.749 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.147 -0.061 -0.313 1.00 0.00 N flip ATOM 0 H ASN A 9 2.231 -1.881 2.986 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.535 -1.071 3.048 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.262 -2.386 0.980 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.436 -2.069 0.686 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.242 -0.816 -0.993 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.363 0.899 -0.583 1.00 0.00 H new ATOM 107 N VAL A 10 0.216 -4.113 3.675 1.00 0.00 N ATOM 108 CA VAL A 10 -0.361 -5.383 4.083 1.00 0.00 C ATOM 109 C VAL A 10 -1.267 -5.162 5.288 1.00 0.00 C ATOM 110 O VAL A 10 -2.442 -5.529 5.272 1.00 0.00 O ATOM 111 CB VAL A 10 0.724 -6.424 4.437 1.00 0.00 C ATOM 112 CG1 VAL A 10 0.095 -7.742 4.855 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.669 -6.636 3.267 1.00 0.00 C ATOM 0 H VAL A 10 1.197 -3.990 3.926 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.935 -5.775 3.243 1.00 0.00 H new ATOM 0 HB VAL A 10 1.298 -6.037 5.279 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.879 -8.458 5.099 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.536 -7.583 5.729 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.510 -8.132 4.037 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.425 -7.373 3.539 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.106 -6.994 2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.155 -5.693 3.016 1.00 0.00 H new ATOM 123 N ASN A 11 -0.721 -4.519 6.315 1.00 0.00 N ATOM 124 CA ASN A 11 -1.485 -4.207 7.525 1.00 0.00 C ATOM 125 C ASN A 11 -2.521 -3.126 7.240 1.00 0.00 C ATOM 126 O ASN A 11 -3.586 -3.083 7.859 1.00 0.00 O ATOM 127 CB ASN A 11 -0.558 -3.739 8.654 1.00 0.00 C ATOM 128 CG ASN A 11 0.435 -4.800 9.102 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.463 -5.932 8.410 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.184 -4.592 10.055 1.00 0.00 N flip ATOM 0 H ASN A 11 0.248 -4.202 6.337 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.993 -5.119 7.840 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.010 -2.857 8.322 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.163 -3.435 9.508 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.131 -3.708 10.562 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.858 -5.303 10.339 1.00 0.00 H new ATOM 137 N ASN A 12 -2.183 -2.238 6.315 1.00 0.00 N ATOM 138 CA ASN A 12 -3.054 -1.128 5.943 1.00 0.00 C ATOM 139 C ASN A 12 -3.325 -1.136 4.437 1.00 0.00 C ATOM 140 O ASN A 12 -2.667 -0.425 3.680 1.00 0.00 O ATOM 141 CB ASN A 12 -2.416 0.191 6.371 1.00 0.00 C ATOM 142 CG ASN A 12 -2.339 0.337 7.878 1.00 0.00 C ATOM 143 OD1 ASN A 12 -3.362 0.332 8.566 1.00 0.00 O ATOM 144 ND2 ASN A 12 -1.128 0.470 8.404 1.00 0.00 N ATOM 0 H ASN A 12 -1.302 -2.265 5.802 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.010 -1.240 6.455 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.412 0.259 5.951 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.991 1.020 5.958 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.019 0.573 9.413 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.306 0.469 7.799 1.00 0.00 H new ATOM 151 N PRO A 13 -4.210 -2.045 3.973 1.00 0.00 N ATOM 152 CA PRO A 13 -4.441 -2.266 2.538 1.00 0.00 C ATOM 153 C PRO A 13 -5.272 -1.184 1.856 1.00 0.00 C ATOM 154 O PRO A 13 -4.850 -0.613 0.858 1.00 0.00 O ATOM 155 CB PRO A 13 -5.176 -3.607 2.488 1.00 0.00 C ATOM 156 CG PRO A 13 -5.797 -3.776 3.833 1.00 0.00 C ATOM 157 CD PRO A 13 -4.926 -3.031 4.809 1.00 0.00 C ATOM 0 HA PRO A 13 -3.495 -2.248 1.997 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.933 -3.610 1.704 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.487 -4.423 2.269 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.813 -3.382 3.842 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.862 -4.831 4.099 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.520 -2.542 5.581 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.233 -3.701 5.317 1.00 0.00 H new ATOM 165 N HIS A 14 -6.490 -0.985 2.322 1.00 0.00 N ATOM 166 CA HIS A 14 -7.406 -0.064 1.656 1.00 0.00 C ATOM 167 C HIS A 14 -7.420 1.288 2.344 1.00 0.00 C ATOM 168 O HIS A 14 -8.042 2.234 1.869 1.00 0.00 O ATOM 169 CB HIS A 14 -8.820 -0.653 1.612 1.00 0.00 C ATOM 170 CG HIS A 14 -9.417 -0.933 2.959 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.829 0.059 3.823 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.659 -2.106 3.593 1.00 0.00 C ATOM 173 CE1 HIS A 14 -10.295 -0.490 4.930 1.00 0.00 C ATOM 174 NE2 HIS A 14 -10.205 -1.800 4.816 1.00 0.00 N ATOM 0 H HIS A 14 -6.871 -1.441 3.151 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.053 0.080 0.635 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.471 0.037 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.797 -1.580 1.039 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.460 -3.096 3.209 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -10.684 0.044 5.784 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -10.494 -2.477 5.522 1.00 0.00 H new ATOM 183 N ILE A 15 -6.706 1.376 3.450 1.00 0.00 N ATOM 184 CA ILE A 15 -6.598 2.611 4.197 1.00 0.00 C ATOM 185 C ILE A 15 -5.307 3.327 3.858 1.00 0.00 C ATOM 186 O ILE A 15 -5.122 4.497 4.196 1.00 0.00 O ATOM 187 CB ILE A 15 -6.618 2.375 5.721 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.938 1.050 6.110 1.00 0.00 C ATOM 189 CG2 ILE A 15 -8.037 2.424 6.253 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.841 -0.169 6.037 1.00 0.00 C ATOM 0 H ILE A 15 -6.187 0.596 3.853 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.462 3.214 3.917 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.044 3.180 6.180 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.081 0.891 5.456 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.552 1.139 7.125 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.028 2.255 7.330 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.471 3.402 6.043 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.634 1.651 5.769 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.279 -1.056 6.328 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.686 -0.037 6.713 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.208 -0.290 5.018 1.00 0.00 H new ATOM 202 N CYS A 16 -4.353 2.557 3.377 1.00 0.00 N ATOM 203 CA CYS A 16 -3.007 3.061 3.190 1.00 0.00 C ATOM 204 C CYS A 16 -2.401 2.591 1.864 1.00 0.00 C ATOM 205 O CYS A 16 -1.446 3.185 1.366 1.00 0.00 O ATOM 206 CB CYS A 16 -2.155 2.609 4.375 1.00 0.00 C ATOM 207 SG CYS A 16 -0.410 3.135 4.326 1.00 0.00 S ATOM 0 H CYS A 16 -4.483 1.582 3.109 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.035 4.150 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.606 2.989 5.292 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.188 1.521 4.431 1.00 0.00 H new ATOM 212 N GLY A 17 -2.984 1.559 1.268 1.00 0.00 N ATOM 213 CA GLY A 17 -2.497 1.080 -0.012 1.00 0.00 C ATOM 214 C GLY A 17 -3.397 1.494 -1.156 1.00 0.00 C ATOM 215 O GLY A 17 -3.764 2.663 -1.265 1.00 0.00 O ATOM 0 H GLY A 17 -3.781 1.047 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.492 1.466 -0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.421 -0.007 0.014 1.00 0.00 H new