USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 3 CYS SG : rot 120:sc= 0.193 USER MOD Set 1.2: A 6 CYS SG : rot -67:sc= 0.508 USER MOD Set 1.3: A 16 CYS SG : rot 141:sc= 0.228 USER MOD Single : A 5 ASN : amide:sc= -0.0827 K(o=-0.083,f=-1.4!) USER MOD Single : A 8 LYS NZ :NH3+ -153:sc= -0.223 (180deg=-0.577) USER MOD Single : A 11 HIS : no HD1:sc= -0.308 K(o=-0.31,f=-2.8!) USER MOD Single : A 15 ASN : amide:sc= -0.169 X(o=-0.17,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 0.261 2.906 2.412 1.00 0.00 N ATOM 42 CA CYS A 3 0.176 2.271 1.089 1.00 0.00 C ATOM 43 C CYS A 3 -0.304 3.261 0.068 1.00 0.00 C ATOM 44 O CYS A 3 -1.395 3.633 0.052 1.00 0.00 O ATOM 45 CB CYS A 3 -0.762 1.053 1.155 1.00 0.00 C ATOM 46 SG CYS A 3 -0.892 0.126 -0.387 1.00 0.00 S ATOM 0 HA CYS A 3 1.167 1.930 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.411 0.382 1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.756 1.391 1.446 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.497 -1.097 -0.193 1.00 0.00 H new ATOM 51 N PHE A 4 0.569 3.664 -0.776 1.00 0.00 N ATOM 52 CA PHE A 4 0.385 4.544 -1.927 1.00 0.00 C ATOM 53 C PHE A 4 -0.937 4.385 -2.601 1.00 0.00 C ATOM 54 O PHE A 4 -1.624 5.290 -2.850 1.00 0.00 O ATOM 55 CB PHE A 4 1.545 4.388 -2.959 1.00 0.00 C ATOM 56 CG PHE A 4 2.024 5.712 -3.482 1.00 0.00 C ATOM 57 CD1 PHE A 4 2.570 6.706 -2.670 1.00 0.00 C ATOM 58 CD2 PHE A 4 1.907 5.937 -4.856 1.00 0.00 C ATOM 59 CE1 PHE A 4 2.931 7.945 -3.207 1.00 0.00 C ATOM 60 CE2 PHE A 4 2.252 7.160 -5.409 1.00 0.00 C ATOM 61 CZ PHE A 4 2.753 8.170 -4.583 1.00 0.00 C ATOM 0 H PHE A 4 1.542 3.369 -0.692 1.00 0.00 H new ATOM 0 HA PHE A 4 0.406 5.555 -1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.377 3.862 -2.490 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.207 3.772 -3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.715 6.517 -1.617 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.543 5.147 -5.496 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.341 8.718 -2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.135 7.331 -6.469 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.005 9.131 -5.005 1.00 0.00 H new ATOM 71 N ASN A 5 -1.271 3.182 -2.903 1.00 0.00 N ATOM 72 CA ASN A 5 -2.463 2.759 -3.663 1.00 0.00 C ATOM 73 C ASN A 5 -3.680 2.902 -2.824 1.00 0.00 C ATOM 74 O ASN A 5 -4.555 3.616 -3.095 1.00 0.00 O ATOM 75 CB ASN A 5 -2.211 1.394 -4.310 1.00 0.00 C ATOM 76 CG ASN A 5 -3.250 1.020 -5.345 1.00 0.00 C ATOM 77 OD1 ASN A 5 -3.895 1.894 -5.948 1.00 0.00 O ATOM 78 ND2 ASN A 5 -3.422 -0.284 -5.569 1.00 0.00 N ATOM 0 H ASN A 5 -0.698 2.387 -2.620 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.660 3.415 -4.511 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.227 1.398 -4.779 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.191 0.630 -3.533 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.105 -0.597 -6.259 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.870 -0.968 -5.051 1.00 0.00 H new ATOM 85 N CYS A 6 -3.745 2.153 -1.745 1.00 0.00 N ATOM 86 CA CYS A 6 -4.960 1.695 -1.091 1.00 0.00 C ATOM 87 C CYS A 6 -5.238 2.224 0.260 1.00 0.00 C ATOM 88 O CYS A 6 -6.180 1.843 0.841 1.00 0.00 O ATOM 89 CB CYS A 6 -5.103 0.161 -1.158 1.00 0.00 C ATOM 90 SG CYS A 6 -4.419 -0.718 0.260 1.00 0.00 S ATOM 0 H CYS A 6 -2.904 1.826 -1.270 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.748 2.152 -1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.160 -0.089 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.612 -0.198 -2.063 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.126 -0.580 0.274 1.00 0.00 H new ATOM 95 N GLY A 7 -4.440 3.084 0.773 1.00 0.00 N ATOM 96 CA GLY A 7 -4.663 3.892 1.976 1.00 0.00 C ATOM 97 C GLY A 7 -4.130 3.240 3.216 1.00 0.00 C ATOM 98 O GLY A 7 -3.708 3.855 4.104 1.00 0.00 O ATOM 0 H GLY A 7 -3.532 3.278 0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.188 4.865 1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.731 4.072 2.095 1.00 0.00 H new ATOM 102 N LYS A 8 -4.194 1.949 3.249 1.00 0.00 N ATOM 103 CA LYS A 8 -4.152 1.107 4.453 1.00 0.00 C ATOM 104 C LYS A 8 -2.860 1.324 5.197 1.00 0.00 C ATOM 105 O LYS A 8 -1.842 1.009 4.762 1.00 0.00 O ATOM 106 CB LYS A 8 -4.320 -0.373 4.116 1.00 0.00 C ATOM 107 CG LYS A 8 -5.765 -0.803 3.862 1.00 0.00 C ATOM 108 CD LYS A 8 -6.455 -1.357 5.087 1.00 0.00 C ATOM 109 CE LYS A 8 -6.060 -2.760 5.433 1.00 0.00 C ATOM 110 NZ LYS A 8 -5.956 -3.630 4.384 1.00 0.00 N ATOM 0 H LYS A 8 -4.283 1.397 2.396 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.988 1.400 5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.725 -0.602 3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.915 -0.968 4.935 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.330 0.053 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.778 -1.557 3.075 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.237 -0.710 5.937 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.533 -1.323 4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.101 -2.729 5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.790 -3.158 6.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.135 -4.599 4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.655 -3.380 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.999 -3.574 3.980 1.00 0.00 H new ATOM 124 N GLU A 9 -2.974 1.896 6.352 1.00 0.00 N ATOM 125 CA GLU A 9 -1.895 2.538 7.114 1.00 0.00 C ATOM 126 C GLU A 9 -0.949 1.510 7.667 1.00 0.00 C ATOM 127 O GLU A 9 -0.989 1.153 8.760 1.00 0.00 O ATOM 128 CB GLU A 9 -2.540 3.415 8.184 1.00 0.00 C ATOM 129 CG GLU A 9 -2.979 2.993 9.463 1.00 0.00 C ATOM 130 CD GLU A 9 -3.959 1.861 9.519 1.00 0.00 C ATOM 131 OE1 GLU A 9 -3.654 0.683 9.454 1.00 0.00 O ATOM 132 OE2 GLU A 9 -5.138 2.262 9.640 1.00 0.00 O ATOM 0 H GLU A 9 -3.869 1.943 6.838 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.282 3.173 6.475 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.829 4.220 8.370 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.412 3.863 7.708 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.101 2.707 10.042 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.427 3.851 9.965 1.00 0.00 H new ATOM 139 N GLY A 10 -0.091 1.037 6.817 1.00 0.00 N ATOM 140 CA GLY A 10 0.724 -0.169 6.986 1.00 0.00 C ATOM 141 C GLY A 10 1.859 -0.221 6.004 1.00 0.00 C ATOM 142 O GLY A 10 2.933 0.107 6.272 1.00 0.00 O ATOM 0 H GLY A 10 0.084 1.498 5.924 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.121 -0.200 8.001 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.096 -1.051 6.862 1.00 0.00 H new ATOM 146 N HIS A 11 1.560 -0.697 4.839 1.00 0.00 N ATOM 147 CA HIS A 11 2.496 -1.322 3.890 1.00 0.00 C ATOM 148 C HIS A 11 2.828 -0.385 2.766 1.00 0.00 C ATOM 149 O HIS A 11 2.229 0.582 2.576 1.00 0.00 O ATOM 150 CB HIS A 11 1.961 -2.667 3.330 1.00 0.00 C ATOM 151 CG HIS A 11 0.463 -2.715 3.262 1.00 0.00 C ATOM 152 ND1 HIS A 11 -0.373 -2.662 4.351 1.00 0.00 N ATOM 153 CD2 HIS A 11 -0.349 -2.840 2.181 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.600 -2.988 3.962 1.00 0.00 C ATOM 155 NE2 HIS A 11 -1.623 -3.029 2.648 1.00 0.00 N ATOM 0 H HIS A 11 0.606 -0.671 4.480 1.00 0.00 H new ATOM 0 HA HIS A 11 3.406 -1.541 4.448 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.371 -2.828 2.333 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.318 -3.484 3.957 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.047 -2.798 1.145 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.437 -3.186 4.615 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.452 -3.177 2.072 1.00 0.00 H new ATOM 164 N ILE A 12 3.836 -0.734 2.018 1.00 0.00 N ATOM 165 CA ILE A 12 4.127 -0.224 0.688 1.00 0.00 C ATOM 166 C ILE A 12 3.275 -0.935 -0.351 1.00 0.00 C ATOM 167 O ILE A 12 2.780 -1.947 -0.158 1.00 0.00 O ATOM 168 CB ILE A 12 5.643 -0.231 0.325 1.00 0.00 C ATOM 169 CG1 ILE A 12 6.301 -1.587 0.602 1.00 0.00 C ATOM 170 CG2 ILE A 12 6.433 0.959 0.918 1.00 0.00 C ATOM 171 CD1 ILE A 12 7.702 -1.778 -0.055 1.00 0.00 C ATOM 0 H ILE A 12 4.522 -1.421 2.329 1.00 0.00 H new ATOM 0 HA ILE A 12 3.855 0.832 0.690 1.00 0.00 H new ATOM 0 HB ILE A 12 5.687 -0.081 -0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.400 -1.714 1.680 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.638 -2.376 0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.479 0.885 0.622 1.00 0.00 H new ATOM 0 HG22 ILE A 12 6.016 1.895 0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.361 0.938 2.005 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.090 -2.765 0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.612 -1.687 -1.137 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.385 -1.015 0.317 1.00 0.00 H new ATOM 183 N ALA A 13 3.139 -0.294 -1.458 1.00 0.00 N ATOM 184 CA ALA A 13 2.146 -0.519 -2.504 1.00 0.00 C ATOM 185 C ALA A 13 2.462 -1.780 -3.298 1.00 0.00 C ATOM 186 O ALA A 13 1.634 -2.442 -3.731 1.00 0.00 O ATOM 187 CB ALA A 13 2.114 0.703 -3.443 1.00 0.00 C ATOM 0 H ALA A 13 3.766 0.475 -1.697 1.00 0.00 H new ATOM 0 HA ALA A 13 1.170 -0.653 -2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.374 0.541 -4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.849 1.593 -2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.096 0.841 -3.895 1.00 0.00 H new ATOM 193 N ARG A 14 3.717 -1.928 -3.570 1.00 0.00 N ATOM 194 CA ARG A 14 4.213 -2.491 -4.857 1.00 0.00 C ATOM 195 C ARG A 14 3.804 -3.920 -4.977 1.00 0.00 C ATOM 196 O ARG A 14 3.537 -4.404 -5.990 1.00 0.00 O ATOM 197 CB ARG A 14 5.708 -2.282 -5.010 1.00 0.00 C ATOM 198 CG ARG A 14 6.337 -2.981 -6.208 1.00 0.00 C ATOM 199 CD ARG A 14 6.284 -2.129 -7.433 1.00 0.00 C ATOM 200 NE ARG A 14 5.356 -2.657 -8.423 1.00 0.00 N ATOM 201 CZ ARG A 14 5.590 -2.627 -9.737 1.00 0.00 C ATOM 202 NH1 ARG A 14 6.614 -1.950 -10.245 1.00 0.00 N ATOM 203 NH2 ARG A 14 4.774 -3.290 -10.558 1.00 0.00 N ATOM 0 H ARG A 14 4.462 -1.670 -2.923 1.00 0.00 H new ATOM 0 HA ARG A 14 3.754 -1.953 -5.686 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.904 -1.213 -5.088 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.203 -2.631 -4.104 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.374 -3.229 -5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.818 -3.921 -6.395 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.985 -1.117 -7.159 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.280 -2.060 -7.870 1.00 0.00 H new ATOM 0 HE ARG A 14 4.483 -3.071 -8.096 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.243 -1.437 -9.627 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.771 -1.943 -11.253 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.983 -3.811 -10.180 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.941 -3.276 -11.564 1.00 0.00 H new ATOM 217 N ASN A 15 3.754 -4.595 -3.864 1.00 0.00 N ATOM 218 CA ASN A 15 3.292 -5.966 -3.687 1.00 0.00 C ATOM 219 C ASN A 15 2.254 -6.127 -2.616 1.00 0.00 C ATOM 220 O ASN A 15 1.998 -7.167 -2.169 1.00 0.00 O ATOM 221 CB ASN A 15 4.485 -6.927 -3.579 1.00 0.00 C ATOM 222 CG ASN A 15 4.814 -7.635 -4.877 1.00 0.00 C ATOM 223 OD1 ASN A 15 4.820 -8.875 -4.944 1.00 0.00 O ATOM 224 ND2 ASN A 15 5.090 -6.857 -5.924 1.00 0.00 N ATOM 0 H ASN A 15 4.056 -4.180 -2.982 1.00 0.00 H new ATOM 0 HA ASN A 15 2.746 -6.248 -4.587 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.361 -6.369 -3.247 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.272 -7.672 -2.812 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.318 -7.277 -6.825 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.073 -5.842 -5.824 1.00 0.00 H new ATOM 231 N CYS A 16 1.647 -5.068 -2.233 1.00 0.00 N ATOM 232 CA CYS A 16 0.338 -4.965 -1.572 1.00 0.00 C ATOM 233 C CYS A 16 -0.574 -6.088 -1.953 1.00 0.00 C ATOM 234 O CYS A 16 -0.788 -6.971 -1.240 1.00 0.00 O ATOM 235 CB CYS A 16 -0.258 -3.583 -1.933 1.00 0.00 C ATOM 236 SG CYS A 16 -1.928 -3.309 -1.362 1.00 0.00 S ATOM 0 H CYS A 16 2.066 -4.149 -2.373 1.00 0.00 H new ATOM 0 HA CYS A 16 0.458 -5.048 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.384 -2.807 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.237 -3.467 -3.017 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.047 -2.085 -0.941 1.00 0.00 H new