USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 Set 1.1: A 4 SER OG : rot 180:sc= -0.073 USER MOD Set 1.2: A 5 HIS : no HD1:sc= -2.43 K(o=-2.5,f=-5.6!) USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.107 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0953 F(o=-1.5!,f=-0.095) USER MOD Single : A 11 ASN : amide:sc= 1.02 K(o=1,f=-0.0095) USER MOD Single : A 12 ASN : amide:sc= 0.238 K(o=0.24,f=-0.55) USER MOD Single : A 14 HIS : no HD1:sc= 0.128 K(o=0.13,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.731 8.452 7.534 1.00 0.00 N ATOM 2 CA GLY A 1 2.717 6.974 7.412 1.00 0.00 C ATOM 3 C GLY A 1 3.720 6.482 6.392 1.00 0.00 C ATOM 4 O GLY A 1 4.471 7.273 5.824 1.00 0.00 O ATOM 0 H1 GLY A 1 2.939 8.717 8.518 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.462 8.845 6.907 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.802 8.832 7.263 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.937 6.528 8.382 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.718 6.643 7.128 1.00 0.00 H new ATOM 10 N CYS A 2 3.734 5.180 6.145 1.00 0.00 N ATOM 11 CA CYS A 2 4.657 4.600 5.178 1.00 0.00 C ATOM 12 C CYS A 2 3.902 3.898 4.053 1.00 0.00 C ATOM 13 O CYS A 2 4.204 2.758 3.707 1.00 0.00 O ATOM 14 CB CYS A 2 5.611 3.618 5.872 1.00 0.00 C ATOM 15 SG CYS A 2 4.799 2.460 7.026 1.00 0.00 S ATOM 0 H CYS A 2 3.118 4.506 6.599 1.00 0.00 H new ATOM 0 HA CYS A 2 5.242 5.410 4.741 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.137 3.043 5.110 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.364 4.187 6.418 1.00 0.00 H new ATOM 20 N CYS A 3 2.930 4.591 3.464 1.00 0.00 N ATOM 21 CA CYS A 3 2.103 4.014 2.399 1.00 0.00 C ATOM 22 C CYS A 3 2.896 3.681 1.134 1.00 0.00 C ATOM 23 O CYS A 3 2.352 3.090 0.204 1.00 0.00 O ATOM 24 CB CYS A 3 0.939 4.947 2.058 1.00 0.00 C ATOM 25 SG CYS A 3 -0.457 4.820 3.220 1.00 0.00 S ATOM 0 H CYS A 3 2.693 5.554 3.704 1.00 0.00 H new ATOM 0 HA CYS A 3 1.717 3.071 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.299 5.976 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.586 4.722 1.052 1.00 0.00 H new ATOM 30 N SER A 4 4.185 3.986 1.121 1.00 0.00 N ATOM 31 CA SER A 4 5.029 3.645 -0.016 1.00 0.00 C ATOM 32 C SER A 4 5.839 2.376 0.246 1.00 0.00 C ATOM 33 O SER A 4 6.888 2.160 -0.363 1.00 0.00 O ATOM 34 CB SER A 4 5.952 4.814 -0.353 1.00 0.00 C ATOM 35 OG SER A 4 6.523 5.374 0.819 1.00 0.00 O ATOM 0 H SER A 4 4.668 4.466 1.880 1.00 0.00 H new ATOM 0 HA SER A 4 4.381 3.447 -0.870 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.745 4.474 -1.020 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.392 5.580 -0.889 1.00 0.00 H new ATOM 0 HG SER A 4 7.110 6.119 0.573 1.00 0.00 H new ATOM 41 N HIS A 5 5.382 1.566 1.204 1.00 0.00 N ATOM 42 CA HIS A 5 6.113 0.364 1.603 1.00 0.00 C ATOM 43 C HIS A 5 5.195 -0.851 1.555 1.00 0.00 C ATOM 44 O HIS A 5 4.029 -0.762 1.941 1.00 0.00 O ATOM 45 CB HIS A 5 6.703 0.533 3.014 1.00 0.00 C ATOM 46 CG HIS A 5 7.566 1.748 3.137 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.095 3.000 2.850 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.881 1.896 3.420 1.00 0.00 C ATOM 49 CE1 HIS A 5 8.069 3.870 2.928 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.174 3.235 3.281 1.00 0.00 N ATOM 0 H HIS A 5 4.513 1.721 1.715 1.00 0.00 H new ATOM 0 HA HIS A 5 6.934 0.211 0.903 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.891 0.595 3.738 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.289 -0.351 3.267 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.570 1.113 3.701 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.985 4.929 2.736 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.088 3.664 3.426 1.00 0.00 H new ATOM 59 N PRO A 6 5.698 -1.988 1.038 1.00 0.00 N ATOM 60 CA PRO A 6 4.899 -3.215 0.866 1.00 0.00 C ATOM 61 C PRO A 6 4.220 -3.683 2.148 1.00 0.00 C ATOM 62 O PRO A 6 3.033 -4.015 2.143 1.00 0.00 O ATOM 63 CB PRO A 6 5.929 -4.247 0.404 1.00 0.00 C ATOM 64 CG PRO A 6 7.004 -3.448 -0.241 1.00 0.00 C ATOM 65 CD PRO A 6 7.069 -2.150 0.516 1.00 0.00 C ATOM 0 HA PRO A 6 4.078 -3.056 0.167 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.315 -4.824 1.244 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.490 -4.958 -0.296 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.959 -3.972 -0.198 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.782 -3.275 -1.294 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.803 -2.191 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.353 -1.321 -0.132 1.00 0.00 H new ATOM 73 N ALA A 7 4.984 -3.749 3.231 1.00 0.00 N ATOM 74 CA ALA A 7 4.461 -4.220 4.510 1.00 0.00 C ATOM 75 C ALA A 7 3.445 -3.239 5.082 1.00 0.00 C ATOM 76 O ALA A 7 2.437 -3.642 5.663 1.00 0.00 O ATOM 77 CB ALA A 7 5.593 -4.445 5.502 1.00 0.00 C ATOM 0 H ALA A 7 5.968 -3.483 3.251 1.00 0.00 H new ATOM 0 HA ALA A 7 3.956 -5.170 4.335 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.183 -4.796 6.449 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.281 -5.192 5.106 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.127 -3.509 5.663 1.00 0.00 H new ATOM 83 N CYS A 8 3.689 -1.954 4.885 1.00 0.00 N ATOM 84 CA CYS A 8 2.764 -0.934 5.361 1.00 0.00 C ATOM 85 C CYS A 8 1.460 -0.978 4.572 1.00 0.00 C ATOM 86 O CYS A 8 0.405 -0.630 5.087 1.00 0.00 O ATOM 87 CB CYS A 8 3.387 0.453 5.251 1.00 0.00 C ATOM 88 SG CYS A 8 4.969 0.643 6.134 1.00 0.00 S ATOM 0 H CYS A 8 4.512 -1.592 4.403 1.00 0.00 H new ATOM 0 HA CYS A 8 2.549 -1.141 6.409 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.543 0.685 4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.680 1.187 5.637 1.00 0.00 H new ATOM 93 N ASN A 9 1.537 -1.406 3.316 1.00 0.00 N ATOM 94 CA ASN A 9 0.355 -1.493 2.461 1.00 0.00 C ATOM 95 C ASN A 9 -0.453 -2.750 2.745 1.00 0.00 C ATOM 96 O ASN A 9 -1.659 -2.777 2.526 1.00 0.00 O ATOM 97 CB ASN A 9 0.752 -1.469 0.984 1.00 0.00 C ATOM 98 CG ASN A 9 1.118 -0.085 0.493 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.898 0.923 1.323 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.582 0.080 -0.633 1.00 0.00 N flip ATOM 0 H ASN A 9 2.405 -1.698 2.866 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.265 -0.625 2.685 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.598 -2.139 0.830 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.073 -1.855 0.385 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.737 -0.722 -1.243 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.812 1.019 -0.957 1.00 0.00 H new ATOM 107 N VAL A 10 0.221 -3.816 3.154 1.00 0.00 N ATOM 108 CA VAL A 10 -0.456 -5.083 3.378 1.00 0.00 C ATOM 109 C VAL A 10 -1.199 -5.077 4.714 1.00 0.00 C ATOM 110 O VAL A 10 -2.334 -5.544 4.799 1.00 0.00 O ATOM 111 CB VAL A 10 0.530 -6.271 3.292 1.00 0.00 C ATOM 112 CG1 VAL A 10 1.478 -6.315 4.475 1.00 0.00 C ATOM 113 CG2 VAL A 10 -0.215 -7.587 3.144 1.00 0.00 C ATOM 0 H VAL A 10 1.225 -3.829 3.335 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.193 -5.211 2.585 1.00 0.00 H new ATOM 0 HB VAL A 10 1.138 -6.118 2.400 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.151 -7.166 4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.060 -5.394 4.509 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.905 -6.417 5.397 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.502 -8.406 3.086 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.866 -7.735 4.005 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.815 -7.565 2.235 1.00 0.00 H new ATOM 123 N ASN A 11 -0.602 -4.454 5.728 1.00 0.00 N ATOM 124 CA ASN A 11 -1.261 -4.299 7.018 1.00 0.00 C ATOM 125 C ASN A 11 -2.181 -3.088 7.006 1.00 0.00 C ATOM 126 O ASN A 11 -2.864 -2.805 7.987 1.00 0.00 O ATOM 127 CB ASN A 11 -0.225 -4.157 8.129 1.00 0.00 C ATOM 128 CG ASN A 11 0.598 -5.411 8.296 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.168 -6.372 8.933 1.00 0.00 O ATOM 130 ND2 ASN A 11 1.759 -5.434 7.666 1.00 0.00 N ATOM 0 H ASN A 11 0.334 -4.050 5.679 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.860 -5.190 7.206 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.434 -3.318 7.906 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.729 -3.926 9.068 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.339 -6.273 7.696 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.076 -4.613 7.150 1.00 0.00 H new ATOM 137 N ASN A 12 -2.208 -2.389 5.874 1.00 0.00 N ATOM 138 CA ASN A 12 -3.084 -1.226 5.691 1.00 0.00 C ATOM 139 C ASN A 12 -3.650 -1.213 4.276 1.00 0.00 C ATOM 140 O ASN A 12 -3.173 -0.473 3.420 1.00 0.00 O ATOM 141 CB ASN A 12 -2.326 0.068 5.975 1.00 0.00 C ATOM 142 CG ASN A 12 -1.997 0.244 7.440 1.00 0.00 C ATOM 143 OD1 ASN A 12 -2.891 0.377 8.276 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.713 0.229 7.761 1.00 0.00 N ATOM 0 H ASN A 12 -1.630 -2.607 5.062 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.910 -1.299 6.398 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.402 0.077 5.396 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.923 0.915 5.637 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.430 0.330 8.736 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.007 0.116 7.034 1.00 0.00 H new ATOM 151 N PRO A 13 -4.577 -2.142 3.970 1.00 0.00 N ATOM 152 CA PRO A 13 -5.056 -2.367 2.597 1.00 0.00 C ATOM 153 C PRO A 13 -6.101 -1.364 2.120 1.00 0.00 C ATOM 154 O PRO A 13 -6.072 -0.927 0.970 1.00 0.00 O ATOM 155 CB PRO A 13 -5.664 -3.776 2.646 1.00 0.00 C ATOM 156 CG PRO A 13 -5.297 -4.341 3.982 1.00 0.00 C ATOM 157 CD PRO A 13 -5.089 -3.168 4.890 1.00 0.00 C ATOM 0 HA PRO A 13 -4.236 -2.251 1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.746 -3.738 2.523 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.274 -4.397 1.840 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.087 -4.990 4.360 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.393 -4.945 3.914 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.017 -2.856 5.370 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.378 -3.391 5.685 1.00 0.00 H new ATOM 165 N HIS A 14 -7.072 -1.069 2.966 1.00 0.00 N ATOM 166 CA HIS A 14 -8.184 -0.208 2.567 1.00 0.00 C ATOM 167 C HIS A 14 -7.972 1.225 3.033 1.00 0.00 C ATOM 168 O HIS A 14 -8.657 2.142 2.582 1.00 0.00 O ATOM 169 CB HIS A 14 -9.511 -0.739 3.124 1.00 0.00 C ATOM 170 CG HIS A 14 -9.491 -1.024 4.595 1.00 0.00 C ATOM 171 ND1 HIS A 14 -8.878 -2.131 5.141 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.965 -0.306 5.640 1.00 0.00 C ATOM 173 CE1 HIS A 14 -8.968 -2.076 6.456 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.623 -0.978 6.790 1.00 0.00 N ATOM 0 H HIS A 14 -7.118 -1.407 3.927 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.224 -0.216 1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.296 -0.011 2.917 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.775 -1.653 2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.511 0.624 5.581 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.572 -2.807 7.145 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.839 -0.679 7.741 1.00 0.00 H new ATOM 183 N ILE A 15 -7.038 1.406 3.949 1.00 0.00 N ATOM 184 CA ILE A 15 -6.749 2.719 4.491 1.00 0.00 C ATOM 185 C ILE A 15 -5.532 3.333 3.825 1.00 0.00 C ATOM 186 O ILE A 15 -5.332 4.543 3.875 1.00 0.00 O ATOM 187 CB ILE A 15 -6.488 2.673 6.012 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.614 1.473 6.412 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.793 2.663 6.781 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.380 0.190 6.650 1.00 0.00 C ATOM 0 H ILE A 15 -6.465 0.655 4.334 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.632 3.326 4.294 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.937 3.577 6.271 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.876 1.300 5.629 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.064 1.726 7.318 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.585 2.630 7.850 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.359 3.565 6.549 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.375 1.786 6.498 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.685 -0.603 6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.099 0.340 7.455 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.908 -0.093 5.739 1.00 0.00 H new ATOM 202 N CYS A 16 -4.625 2.474 3.400 1.00 0.00 N ATOM 203 CA CYS A 16 -3.315 2.925 2.961 1.00 0.00 C ATOM 204 C CYS A 16 -2.927 2.350 1.599 1.00 0.00 C ATOM 205 O CYS A 16 -2.082 2.907 0.896 1.00 0.00 O ATOM 206 CB CYS A 16 -2.298 2.527 4.028 1.00 0.00 C ATOM 207 SG CYS A 16 -0.551 2.828 3.598 1.00 0.00 S ATOM 0 H CYS A 16 -4.768 1.465 3.349 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.336 4.008 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.527 3.071 4.945 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.423 1.466 4.247 1.00 0.00 H new ATOM 212 N GLY A 17 -3.543 1.238 1.222 1.00 0.00 N ATOM 213 CA GLY A 17 -3.224 0.614 -0.048 1.00 0.00 C ATOM 214 C GLY A 17 -4.228 0.956 -1.121 1.00 0.00 C ATOM 215 O GLY A 17 -5.200 1.662 -0.858 1.00 0.00 O ATOM 0 H GLY A 17 -4.256 0.757 1.771 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.231 0.932 -0.367 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.187 -0.468 0.080 1.00 0.00 H new HETATM 219 N NH2 A 18 -4.022 0.477 -2.337 1.00 0.00 N TER 222 NH2 A 18