USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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 Set 1.1: A 8 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.431 K(o=-0.43,f=-2.9!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-2.6!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.164 F(o=-3.2!,f=-0.16) USER MOD Single : A 11 ASN : amide:sc= 0.111 X(o=0.11,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.809 K(o=-0.81,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.528 4.508 3.310 1.00 0.00 N ATOM 21 CA CYS A 3 1.947 3.833 2.154 1.00 0.00 C ATOM 22 C CYS A 3 2.960 3.688 1.025 1.00 0.00 C ATOM 23 O CYS A 3 2.618 3.266 -0.078 1.00 0.00 O ATOM 24 CB CYS A 3 0.714 4.587 1.663 1.00 0.00 C ATOM 25 SG CYS A 3 -0.619 4.691 2.902 1.00 0.00 S ATOM 0 HA CYS A 3 1.651 2.832 2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.007 5.596 1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.330 4.096 0.769 1.00 0.00 H new ATOM 30 N SER A 4 4.218 3.973 1.328 1.00 0.00 N ATOM 31 CA SER A 4 5.294 3.825 0.364 1.00 0.00 C ATOM 32 C SER A 4 6.059 2.524 0.591 1.00 0.00 C ATOM 33 O SER A 4 7.141 2.331 0.036 1.00 0.00 O ATOM 34 CB SER A 4 6.246 5.016 0.465 1.00 0.00 C ATOM 35 OG SER A 4 5.555 6.244 0.278 1.00 0.00 O ATOM 0 H SER A 4 4.518 4.311 2.242 1.00 0.00 H new ATOM 0 HA SER A 4 4.858 3.792 -0.635 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.732 5.014 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.033 4.921 -0.284 1.00 0.00 H new ATOM 0 HG SER A 4 6.187 6.989 0.349 1.00 0.00 H new ATOM 41 N HIS A 5 5.545 1.674 1.481 1.00 0.00 N ATOM 42 CA HIS A 5 6.242 0.441 1.844 1.00 0.00 C ATOM 43 C HIS A 5 5.327 -0.760 1.631 1.00 0.00 C ATOM 44 O HIS A 5 4.152 -0.716 1.999 1.00 0.00 O ATOM 45 CB HIS A 5 6.717 0.474 3.310 1.00 0.00 C ATOM 46 CG HIS A 5 7.010 1.846 3.824 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.662 2.792 3.074 1.00 0.00 N ATOM 48 CD2 HIS A 5 6.668 2.454 4.983 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.690 3.929 3.732 1.00 0.00 C ATOM 50 NE2 HIS A 5 7.101 3.752 4.899 1.00 0.00 N ATOM 0 H HIS A 5 4.656 1.815 1.960 1.00 0.00 H new ATOM 0 HA HIS A 5 7.118 0.353 1.202 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.953 0.017 3.939 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.615 -0.137 3.404 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.151 2.002 5.817 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.122 4.853 3.377 1.00 0.00 H new ATOM 0 HE2 HIS A 5 6.987 4.464 5.620 1.00 0.00 H new ATOM 59 N PRO A 6 5.846 -1.832 1.007 1.00 0.00 N ATOM 60 CA PRO A 6 5.062 -3.037 0.696 1.00 0.00 C ATOM 61 C PRO A 6 4.329 -3.614 1.903 1.00 0.00 C ATOM 62 O PRO A 6 3.121 -3.852 1.851 1.00 0.00 O ATOM 63 CB PRO A 6 6.116 -4.026 0.193 1.00 0.00 C ATOM 64 CG PRO A 6 7.211 -3.171 -0.345 1.00 0.00 C ATOM 65 CD PRO A 6 7.235 -1.935 0.513 1.00 0.00 C ATOM 0 HA PRO A 6 4.272 -2.818 -0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.474 -4.667 0.999 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.709 -4.680 -0.578 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.168 -3.692 -0.305 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.030 -2.917 -1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.947 -2.029 1.333 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.524 -1.054 -0.060 1.00 0.00 H new ATOM 73 N ALA A 7 5.069 -3.857 2.979 1.00 0.00 N ATOM 74 CA ALA A 7 4.503 -4.445 4.191 1.00 0.00 C ATOM 75 C ALA A 7 3.431 -3.549 4.804 1.00 0.00 C ATOM 76 O ALA A 7 2.414 -4.031 5.301 1.00 0.00 O ATOM 77 CB ALA A 7 5.603 -4.719 5.207 1.00 0.00 C ATOM 0 H ALA A 7 6.067 -3.655 3.038 1.00 0.00 H new ATOM 0 HA ALA A 7 4.029 -5.386 3.912 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.168 -5.157 6.105 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.328 -5.412 4.780 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.102 -3.785 5.464 1.00 0.00 H new ATOM 83 N CYS A 8 3.657 -2.244 4.757 1.00 0.00 N ATOM 84 CA CYS A 8 2.711 -1.287 5.321 1.00 0.00 C ATOM 85 C CYS A 8 1.415 -1.264 4.515 1.00 0.00 C ATOM 86 O CYS A 8 0.338 -1.026 5.059 1.00 0.00 O ATOM 87 CB CYS A 8 3.331 0.110 5.361 1.00 0.00 C ATOM 88 SG CYS A 8 2.374 1.335 6.316 1.00 0.00 S ATOM 0 H CYS A 8 4.485 -1.822 4.336 1.00 0.00 H new ATOM 0 HA CYS A 8 2.476 -1.600 6.339 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.332 0.038 5.787 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.445 0.473 4.339 1.00 0.00 H new ATOM 0 HG CYS A 8 2.986 2.481 6.288 1.00 0.00 H new ATOM 93 N ASN A 9 1.517 -1.575 3.227 1.00 0.00 N ATOM 94 CA ASN A 9 0.346 -1.637 2.355 1.00 0.00 C ATOM 95 C ASN A 9 -0.472 -2.897 2.614 1.00 0.00 C ATOM 96 O ASN A 9 -1.659 -2.947 2.297 1.00 0.00 O ATOM 97 CB ASN A 9 0.766 -1.595 0.882 1.00 0.00 C ATOM 98 CG ASN A 9 1.131 -0.205 0.405 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.979 0.787 1.268 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.538 -0.023 -0.740 1.00 0.00 N flip ATOM 0 H ASN A 9 2.399 -1.789 2.762 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.273 -0.768 2.579 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.619 -2.258 0.735 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.048 -1.981 0.268 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.642 -0.814 -1.376 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.772 0.919 -1.054 1.00 0.00 H new ATOM 107 N VAL A 10 0.164 -3.916 3.181 1.00 0.00 N ATOM 108 CA VAL A 10 -0.522 -5.165 3.485 1.00 0.00 C ATOM 109 C VAL A 10 -1.371 -5.018 4.745 1.00 0.00 C ATOM 110 O VAL A 10 -2.577 -5.256 4.724 1.00 0.00 O ATOM 111 CB VAL A 10 0.475 -6.330 3.664 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.255 -7.637 3.933 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.363 -6.470 2.441 1.00 0.00 C ATOM 0 H VAL A 10 1.151 -3.902 3.439 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.169 -5.395 2.639 1.00 0.00 H new ATOM 0 HB VAL A 10 1.101 -6.102 4.527 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.471 -8.441 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.848 -7.542 4.843 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.912 -7.866 3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.058 -7.297 2.589 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.746 -6.667 1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.924 -5.547 2.291 1.00 0.00 H new ATOM 123 N ASN A 11 -0.736 -4.624 5.845 1.00 0.00 N ATOM 124 CA ASN A 11 -1.438 -4.455 7.115 1.00 0.00 C ATOM 125 C ASN A 11 -2.430 -3.299 7.046 1.00 0.00 C ATOM 126 O ASN A 11 -3.422 -3.275 7.771 1.00 0.00 O ATOM 127 CB ASN A 11 -0.436 -4.213 8.240 1.00 0.00 C ATOM 128 CG ASN A 11 0.538 -5.361 8.389 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.192 -6.421 8.910 1.00 0.00 O ATOM 130 ND2 ASN A 11 1.743 -5.176 7.877 1.00 0.00 N ATOM 0 H ASN A 11 0.262 -4.416 5.884 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.994 -5.370 7.318 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.115 -3.293 8.043 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.972 -4.069 9.178 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.430 -5.930 7.904 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.986 -4.280 7.455 1.00 0.00 H new ATOM 137 N ASN A 12 -2.167 -2.360 6.149 1.00 0.00 N ATOM 138 CA ASN A 12 -3.047 -1.213 5.946 1.00 0.00 C ATOM 139 C ASN A 12 -3.503 -1.152 4.490 1.00 0.00 C ATOM 140 O ASN A 12 -2.877 -0.482 3.679 1.00 0.00 O ATOM 141 CB ASN A 12 -2.323 0.070 6.340 1.00 0.00 C ATOM 142 CG ASN A 12 -1.984 0.107 7.815 1.00 0.00 C ATOM 143 OD1 ASN A 12 -2.873 0.117 8.665 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.697 0.116 8.132 1.00 0.00 N ATOM 0 H ASN A 12 -1.345 -2.369 5.545 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.930 -1.321 6.576 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.407 0.162 5.756 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.947 0.928 6.091 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.413 0.132 9.112 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.010 0.107 7.396 1.00 0.00 H new ATOM 151 N PRO A 13 -4.493 -1.987 4.108 1.00 0.00 N ATOM 152 CA PRO A 13 -4.881 -2.165 2.705 1.00 0.00 C ATOM 153 C PRO A 13 -6.073 -1.317 2.248 1.00 0.00 C ATOM 154 O PRO A 13 -6.226 -1.055 1.058 1.00 0.00 O ATOM 155 CB PRO A 13 -5.240 -3.649 2.648 1.00 0.00 C ATOM 156 CG PRO A 13 -5.706 -4.007 4.026 1.00 0.00 C ATOM 157 CD PRO A 13 -5.166 -2.964 4.980 1.00 0.00 C ATOM 0 HA PRO A 13 -4.079 -1.847 2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.021 -3.835 1.910 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.378 -4.249 2.358 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.795 -4.035 4.066 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.351 -5.000 4.304 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.966 -2.499 5.555 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.471 -3.402 5.697 1.00 0.00 H new ATOM 165 N HIS A 14 -6.945 -0.936 3.170 1.00 0.00 N ATOM 166 CA HIS A 14 -8.150 -0.191 2.799 1.00 0.00 C ATOM 167 C HIS A 14 -7.961 1.300 3.021 1.00 0.00 C ATOM 168 O HIS A 14 -8.664 2.126 2.442 1.00 0.00 O ATOM 169 CB HIS A 14 -9.368 -0.682 3.590 1.00 0.00 C ATOM 170 CG HIS A 14 -9.245 -0.543 5.079 1.00 0.00 C ATOM 171 ND1 HIS A 14 -8.437 -1.352 5.850 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.806 0.346 5.933 1.00 0.00 C ATOM 173 CE1 HIS A 14 -8.504 -0.963 7.109 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.327 0.064 7.189 1.00 0.00 N ATOM 0 H HIS A 14 -6.848 -1.124 4.168 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.327 -0.368 1.738 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.247 -0.129 3.258 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.542 -1.731 3.350 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.501 1.131 5.674 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.973 -1.411 7.936 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.568 0.566 8.043 1.00 0.00 H new ATOM 183 N ILE A 15 -7.016 1.628 3.879 1.00 0.00 N ATOM 184 CA ILE A 15 -6.706 3.008 4.207 1.00 0.00 C ATOM 185 C ILE A 15 -5.413 3.438 3.542 1.00 0.00 C ATOM 186 O ILE A 15 -5.205 4.614 3.253 1.00 0.00 O ATOM 187 CB ILE A 15 -6.536 3.178 5.724 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.827 1.958 6.312 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.875 3.390 6.399 1.00 0.00 C ATOM 190 CD1 ILE A 15 -5.324 2.170 7.710 1.00 0.00 C ATOM 0 H ILE A 15 -6.439 0.945 4.370 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.533 3.622 3.850 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.925 4.062 5.905 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.514 1.112 6.307 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.988 1.692 5.670 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.727 3.508 7.472 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.347 4.287 5.997 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.516 2.528 6.214 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.833 1.263 8.061 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.612 2.995 7.719 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.162 2.406 8.366 1.00 0.00 H new ATOM 202 N CYS A 16 -4.483 2.506 3.490 1.00 0.00 N ATOM 203 CA CYS A 16 -3.132 2.807 3.069 1.00 0.00 C ATOM 204 C CYS A 16 -2.769 2.039 1.804 1.00 0.00 C ATOM 205 O CYS A 16 -1.750 2.302 1.168 1.00 0.00 O ATOM 206 CB CYS A 16 -2.181 2.449 4.206 1.00 0.00 C ATOM 207 SG CYS A 16 -0.453 2.950 3.936 1.00 0.00 S ATOM 0 H CYS A 16 -4.641 1.529 3.736 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.051 3.869 2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.541 2.915 5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.212 1.371 4.362 1.00 0.00 H new ATOM 212 N GLY A 17 -3.602 1.074 1.456 1.00 0.00 N ATOM 213 CA GLY A 17 -3.344 0.267 0.278 1.00 0.00 C ATOM 214 C GLY A 17 -4.153 0.721 -0.915 1.00 0.00 C ATOM 215 O GLY A 17 -5.073 1.530 -0.773 1.00 0.00 O ATOM 0 H GLY A 17 -4.452 0.833 1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.283 0.313 0.034 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.576 -0.775 0.496 1.00 0.00 H new