USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 341 LYS NZ :NH3+ -169:sc= -0.358 (180deg=-0.943) USER MOD Single : A 343 ASN :FLIP amide:sc= 0.0238! F(o=-0.74,f=0.024!) USER MOD Single : A 345 LYS NZ :NH3+ -143:sc= -0.438! (180deg=-2.42!) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.815 -2.346 -2.120 1.00 0.00 N ATOM 2 CA ILE A 340 -6.263 -0.977 -1.718 1.00 0.00 C ATOM 3 C ILE A 340 -5.122 -0.223 -1.007 1.00 0.00 C ATOM 4 O ILE A 340 -4.741 0.862 -1.441 1.00 0.00 O ATOM 5 CB ILE A 340 -7.622 -1.000 -0.927 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.788 -1.829 -1.587 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.132 0.464 -0.671 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.714 -3.362 -1.454 1.00 0.00 C ATOM 0 HA ILE A 340 -6.490 -0.406 -2.618 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.377 -1.514 0.002 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.730 -1.496 -1.152 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -8.822 -1.582 -2.648 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.073 0.431 -0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.391 1.011 -0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.286 0.968 -1.625 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.574 -3.812 -1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.797 -3.724 -1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.719 -3.636 -0.399 1.00 0.00 H new ATOM 19 N LYS A 341 -4.578 -0.774 0.112 1.00 0.00 N ATOM 20 CA LYS A 341 -3.392 -0.315 0.857 1.00 0.00 C ATOM 21 C LYS A 341 -2.260 -1.335 0.674 1.00 0.00 C ATOM 22 O LYS A 341 -1.222 -1.001 0.106 1.00 0.00 O ATOM 23 CB LYS A 341 -3.707 -0.015 2.378 1.00 0.00 C ATOM 24 CG LYS A 341 -4.300 1.389 2.671 1.00 0.00 C ATOM 25 CD LYS A 341 -3.337 2.585 2.420 1.00 0.00 C ATOM 26 CE LYS A 341 -2.173 2.738 3.420 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.174 3.669 2.888 1.00 0.00 N ATOM 0 H LYS A 341 -4.989 -1.604 0.538 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.068 0.642 0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -4.405 -0.769 2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -2.787 -0.129 2.951 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -5.189 1.525 2.055 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.625 1.418 3.711 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.918 2.485 1.419 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.922 3.505 2.430 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.549 3.103 4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.714 1.767 3.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.314 3.626 3.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.942 3.407 1.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.556 4.636 2.906 1.00 0.00 H new ATOM 41 N GLU A 342 -2.471 -2.617 1.086 1.00 0.00 N ATOM 42 CA GLU A 342 -1.652 -3.843 1.038 1.00 0.00 C ATOM 43 C GLU A 342 -0.807 -4.078 -0.245 1.00 0.00 C ATOM 44 O GLU A 342 0.417 -4.203 -0.168 1.00 0.00 O ATOM 45 CB GLU A 342 -2.560 -5.061 1.464 1.00 0.00 C ATOM 46 CG GLU A 342 -3.767 -5.501 0.559 1.00 0.00 C ATOM 47 CD GLU A 342 -4.475 -4.399 -0.222 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.158 -3.496 0.336 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.271 -4.370 -1.460 1.00 0.00 O ATOM 0 H GLU A 342 -3.364 -2.835 1.527 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.844 -3.716 1.758 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.908 -5.927 1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.962 -4.835 2.452 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.406 -6.244 -0.152 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.503 -5.997 1.191 1.00 0.00 H new ATOM 56 N ASN A 343 -1.432 -4.008 -1.465 1.00 0.00 N ATOM 57 CA ASN A 343 -0.829 -4.063 -2.819 1.00 0.00 C ATOM 58 C ASN A 343 0.289 -3.023 -3.170 1.00 0.00 C ATOM 59 O ASN A 343 1.061 -3.237 -4.106 1.00 0.00 O ATOM 60 CB ASN A 343 -1.970 -4.112 -3.919 1.00 0.00 C ATOM 61 CG ASN A 343 -2.652 -2.776 -4.275 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.157 -2.123 -5.347 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.615 -2.321 -3.658 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.445 -3.904 -1.519 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.257 -4.991 -2.812 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.544 -4.529 -4.831 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.739 -4.806 -3.580 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -3.984 -2.820 -2.849 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.044 -1.445 -3.956 1.00 0.00 H new ATOM 70 N LEU A 344 0.357 -1.872 -2.439 1.00 0.00 N ATOM 71 CA LEU A 344 1.339 -0.783 -2.558 1.00 0.00 C ATOM 72 C LEU A 344 2.125 -0.515 -1.248 1.00 0.00 C ATOM 73 O LEU A 344 3.340 -0.311 -1.296 1.00 0.00 O ATOM 74 CB LEU A 344 0.783 0.504 -3.264 1.00 0.00 C ATOM 75 CG LEU A 344 -0.436 1.260 -2.653 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.511 2.697 -3.206 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.786 0.551 -2.904 1.00 0.00 C ATOM 0 H LEU A 344 -0.325 -1.680 -1.705 1.00 0.00 H new ATOM 0 HA LEU A 344 2.092 -1.152 -3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.605 1.216 -3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.515 0.225 -4.283 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.270 1.274 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.367 3.211 -2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.403 3.233 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.621 2.664 -4.290 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.591 1.131 -2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -1.958 0.466 -3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.762 -0.444 -2.460 1.00 0.00 H new ATOM 89 N LYS A 345 1.478 -0.560 -0.037 1.00 0.00 N ATOM 90 CA LYS A 345 2.019 -0.453 1.338 1.00 0.00 C ATOM 91 C LYS A 345 2.989 -1.597 1.747 1.00 0.00 C ATOM 92 O LYS A 345 3.941 -1.369 2.498 1.00 0.00 O ATOM 93 CB LYS A 345 0.853 -0.378 2.392 1.00 0.00 C ATOM 94 CG LYS A 345 1.176 0.231 3.788 1.00 0.00 C ATOM 95 CD LYS A 345 0.848 -0.656 5.020 1.00 0.00 C ATOM 96 CE LYS A 345 2.020 -1.380 5.725 1.00 0.00 C ATOM 97 NZ LYS A 345 2.639 -2.400 4.870 1.00 0.00 N ATOM 0 H LYS A 345 0.466 -0.685 -0.011 1.00 0.00 H new ATOM 0 HA LYS A 345 2.603 0.467 1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.041 0.202 1.953 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.475 -1.389 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.238 0.476 3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.629 1.169 3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.349 -0.030 5.759 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.129 -1.412 4.705 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.773 -0.648 6.017 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.657 -1.848 6.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.915 -3.218 5.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.959 -2.704 4.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.482 -2.002 4.409 1.00 0.00 H new ATOM 111 N ASP A 346 2.720 -2.862 1.305 1.00 0.00 N ATOM 112 CA ASP A 346 3.538 -4.072 1.469 1.00 0.00 C ATOM 113 C ASP A 346 4.358 -4.428 0.174 1.00 0.00 C ATOM 114 O ASP A 346 4.925 -5.508 0.048 1.00 0.00 O ATOM 115 CB ASP A 346 2.656 -5.233 2.062 1.00 0.00 C ATOM 116 CG ASP A 346 2.110 -4.836 3.422 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.095 -4.083 3.480 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.788 -5.095 4.447 1.00 0.00 O ATOM 0 H ASP A 346 1.862 -3.061 0.790 1.00 0.00 H new ATOM 0 HA ASP A 346 4.322 -3.887 2.203 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.833 -5.457 1.383 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.251 -6.142 2.152 1.00 0.00 H new ATOM 123 N CYS A 347 4.478 -3.455 -0.788 1.00 0.00 N ATOM 124 CA CYS A 347 5.305 -3.421 -1.999 1.00 0.00 C ATOM 125 C CYS A 347 6.418 -2.355 -1.824 1.00 0.00 C ATOM 126 O CYS A 347 7.597 -2.706 -1.826 1.00 0.00 O ATOM 127 CB CYS A 347 4.427 -3.205 -3.280 1.00 0.00 C ATOM 128 SG CYS A 347 5.269 -3.578 -4.864 1.00 0.00 S ATOM 0 H CYS A 347 3.933 -2.596 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 347 5.793 -4.385 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.537 -3.830 -3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.088 -2.169 -3.300 1.00 0.00 H new ATOM 0 HG CYS A 347 4.450 -3.367 -5.851 1.00 0.00 H new ATOM 134 N GLY A 348 6.051 -1.038 -1.661 1.00 0.00 N ATOM 135 CA GLY A 348 6.976 0.081 -1.397 1.00 0.00 C ATOM 136 C GLY A 348 6.524 1.468 -1.819 1.00 0.00 C ATOM 137 O GLY A 348 7.295 2.187 -2.451 1.00 0.00 O ATOM 0 H GLY A 348 5.078 -0.738 -1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.182 0.104 -0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.919 -0.134 -1.899 1.00 0.00 H new ATOM 141 N LEU A 349 5.267 1.883 -1.468 1.00 0.00 N ATOM 142 CA LEU A 349 4.691 3.214 -1.742 1.00 0.00 C ATOM 143 C LEU A 349 4.292 3.947 -0.434 1.00 0.00 C ATOM 144 O LEU A 349 5.079 4.737 0.088 1.00 0.00 O ATOM 145 CB LEU A 349 3.578 3.146 -2.861 1.00 0.00 C ATOM 146 CG LEU A 349 3.304 4.428 -3.716 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.573 4.073 -5.033 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.542 5.552 -2.970 1.00 0.00 C ATOM 0 H LEU A 349 4.618 1.272 -0.972 1.00 0.00 H new ATOM 0 HA LEU A 349 5.462 3.852 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.844 2.341 -3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.642 2.860 -2.381 1.00 0.00 H new ATOM 0 HG LEU A 349 4.292 4.832 -3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.395 4.982 -5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 349 3.188 3.389 -5.618 1.00 0.00 H new ATOM 0 HD13 LEU A 349 1.620 3.597 -4.803 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.397 6.400 -3.640 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.572 5.178 -2.642 1.00 0.00 H new ATOM 0 HD23 LEU A 349 3.120 5.870 -2.102 1.00 0.00 H new ATOM 160 N PHE A 350 3.055 3.724 0.117 1.00 0.00 N ATOM 161 CA PHE A 350 2.486 4.395 1.288 1.00 0.00 C ATOM 162 C PHE A 350 1.569 3.454 2.113 1.00 0.00 C ATOM 163 O PHE A 350 1.440 3.662 3.352 1.00 0.00 O ATOM 164 CB PHE A 350 1.736 5.743 0.929 1.00 0.00 C ATOM 165 CG PHE A 350 0.236 5.676 0.614 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.348 4.676 -0.198 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.627 6.628 1.200 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.744 4.570 -0.314 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.015 6.559 1.030 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.571 5.518 0.296 1.00 0.00 C ATOM 0 H PHE A 350 2.415 3.035 -0.278 1.00 0.00 H new ATOM 0 HA PHE A 350 3.339 4.664 1.911 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.871 6.431 1.763 1.00 0.00 H new ATOM 0 HB3 PHE A 350 2.238 6.184 0.068 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.286 3.986 -0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.207 7.427 1.793 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.179 3.756 -0.875 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.652 7.313 1.468 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.644 5.441 0.197 1.00 0.00 H new