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+ -140:sc= -0.463 (180deg=-3.33!) USER MOD Single : A 343 ASN :FLIP amide:sc= -0.209! F(o=-0.72,f=-0.21!) USER MOD Single : A 345 LYS NZ :NH3+ -160:sc= 0.485 (180deg=-1.2!) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.847 -2.590 -2.007 1.00 0.00 N ATOM 2 CA ILE A 340 -6.317 -1.184 -1.771 1.00 0.00 C ATOM 3 C ILE A 340 -5.305 -0.299 -1.013 1.00 0.00 C ATOM 4 O ILE A 340 -5.070 0.839 -1.410 1.00 0.00 O ATOM 5 CB ILE A 340 -7.778 -1.200 -1.186 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.562 0.149 -1.353 1.00 0.00 C ATOM 7 CG2 ILE A 340 -7.855 -1.715 0.283 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.755 0.627 -2.802 1.00 0.00 C ATOM 0 HA ILE A 340 -6.372 -0.675 -2.733 1.00 0.00 H new ATOM 0 HB ILE A 340 -8.291 -1.929 -1.814 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.543 0.038 -0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -8.035 0.926 -0.799 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -8.891 -1.699 0.620 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.474 -2.735 0.331 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -7.254 -1.072 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.308 1.566 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.781 0.778 -3.268 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -9.313 -0.124 -3.362 1.00 0.00 H new ATOM 19 N LYS A 341 -4.713 -0.822 0.101 1.00 0.00 N ATOM 20 CA LYS A 341 -3.654 -0.237 0.940 1.00 0.00 C ATOM 21 C LYS A 341 -2.388 -1.109 0.803 1.00 0.00 C ATOM 22 O LYS A 341 -1.359 -0.649 0.311 1.00 0.00 O ATOM 23 CB LYS A 341 -4.183 -0.032 2.416 1.00 0.00 C ATOM 24 CG LYS A 341 -3.248 0.632 3.470 1.00 0.00 C ATOM 25 CD LYS A 341 -2.623 1.982 3.026 1.00 0.00 C ATOM 26 CE LYS A 341 -1.820 2.750 4.090 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.027 3.791 3.428 1.00 0.00 N ATOM 0 H LYS A 341 -4.996 -1.737 0.453 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.373 0.763 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.092 0.567 2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.470 -1.010 2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.815 0.794 4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.444 -0.063 3.711 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.968 1.791 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.425 2.629 2.671 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.494 3.197 4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.167 2.068 4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.087 3.845 3.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.923 3.559 2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.508 4.708 3.525 1.00 0.00 H new ATOM 41 N GLU A 342 -2.488 -2.417 1.177 1.00 0.00 N ATOM 42 CA GLU A 342 -1.554 -3.552 1.179 1.00 0.00 C ATOM 43 C GLU A 342 -0.692 -3.754 -0.096 1.00 0.00 C ATOM 44 O GLU A 342 0.534 -3.702 -0.009 1.00 0.00 O ATOM 45 CB GLU A 342 -2.326 -4.832 1.657 1.00 0.00 C ATOM 46 CG GLU A 342 -3.480 -5.441 0.779 1.00 0.00 C ATOM 47 CD GLU A 342 -4.286 -4.455 -0.063 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.020 -3.573 0.460 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.126 -4.497 -1.310 1.00 0.00 O ATOM 0 H GLU A 342 -3.385 -2.735 1.544 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.766 -3.313 1.893 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.585 -5.618 1.806 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.751 -4.605 2.635 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.045 -6.184 0.111 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.168 -5.969 1.439 1.00 0.00 H new ATOM 56 N ASN A 343 -1.318 -3.848 -1.319 1.00 0.00 N ATOM 57 CA ASN A 343 -0.714 -3.955 -2.664 1.00 0.00 C ATOM 58 C ASN A 343 0.337 -2.881 -3.106 1.00 0.00 C ATOM 59 O ASN A 343 1.119 -3.101 -4.031 1.00 0.00 O ATOM 60 CB ASN A 343 -1.841 -4.145 -3.754 1.00 0.00 C ATOM 61 CG ASN A 343 -2.643 -2.888 -4.141 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.227 -2.239 -5.250 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.620 -2.475 -3.508 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.336 -3.850 -1.375 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.086 -4.842 -2.577 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.379 -4.546 -4.656 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.541 -4.898 -3.393 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -3.931 -2.968 -2.671 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.116 -1.641 -3.822 1.00 0.00 H new ATOM 70 N LEU A 344 0.339 -1.691 -2.442 1.00 0.00 N ATOM 71 CA LEU A 344 1.235 -0.541 -2.613 1.00 0.00 C ATOM 72 C LEU A 344 2.006 -0.155 -1.320 1.00 0.00 C ATOM 73 O LEU A 344 3.169 0.240 -1.414 1.00 0.00 O ATOM 74 CB LEU A 344 0.563 0.660 -3.365 1.00 0.00 C ATOM 75 CG LEU A 344 -0.629 1.398 -2.700 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.778 2.825 -3.280 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.963 0.635 -2.835 1.00 0.00 C ATOM 0 H LEU A 344 -0.351 -1.510 -1.713 1.00 0.00 H new ATOM 0 HA LEU A 344 2.020 -0.875 -3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.339 1.400 -3.561 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.222 0.292 -4.333 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.399 1.455 -1.636 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.619 3.326 -2.801 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.135 3.390 -3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.955 2.765 -4.354 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.757 1.202 -2.350 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.202 0.505 -3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.873 -0.342 -2.360 1.00 0.00 H new ATOM 89 N LYS A 345 1.411 -0.309 -0.090 1.00 0.00 N ATOM 90 CA LYS A 345 2.010 -0.189 1.266 1.00 0.00 C ATOM 91 C LYS A 345 3.143 -1.214 1.520 1.00 0.00 C ATOM 92 O LYS A 345 4.253 -0.825 1.881 1.00 0.00 O ATOM 93 CB LYS A 345 0.885 -0.257 2.369 1.00 0.00 C ATOM 94 CG LYS A 345 1.245 0.075 3.847 1.00 0.00 C ATOM 95 CD LYS A 345 1.784 -1.088 4.725 1.00 0.00 C ATOM 96 CE LYS A 345 0.761 -2.188 5.081 1.00 0.00 C ATOM 97 NZ LYS A 345 1.431 -3.377 5.645 1.00 0.00 N ATOM 0 H LYS A 345 0.419 -0.539 -0.028 1.00 0.00 H new ATOM 0 HA LYS A 345 2.489 0.788 1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.088 0.422 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.470 -1.265 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 345 1.992 0.869 3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.354 0.478 4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 345 2.623 -1.552 4.206 1.00 0.00 H new ATOM 0 HD3 LYS A 345 2.175 -0.668 5.652 1.00 0.00 H new ATOM 0 HE2 LYS A 345 0.039 -1.799 5.799 1.00 0.00 H new ATOM 0 HE3 LYS A 345 0.202 -2.471 4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 0.803 -4.202 5.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 2.313 -3.558 5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 1.650 -3.209 6.648 1.00 0.00 H new ATOM 111 N ASP A 346 2.881 -2.533 1.280 1.00 0.00 N ATOM 112 CA ASP A 346 3.819 -3.670 1.361 1.00 0.00 C ATOM 113 C ASP A 346 4.759 -3.845 0.119 1.00 0.00 C ATOM 114 O ASP A 346 5.597 -4.749 0.063 1.00 0.00 O ATOM 115 CB ASP A 346 3.034 -4.973 1.756 1.00 0.00 C ATOM 116 CG ASP A 346 2.366 -4.802 3.107 1.00 0.00 C ATOM 117 OD1 ASP A 346 3.072 -4.705 4.147 1.00 0.00 O ATOM 118 OD2 ASP A 346 1.112 -4.683 3.180 1.00 0.00 O ATOM 0 H ASP A 346 1.946 -2.838 1.008 1.00 0.00 H new ATOM 0 HA ASP A 346 4.531 -3.443 2.154 1.00 0.00 H new ATOM 0 HB2 ASP A 346 2.283 -5.196 0.998 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.718 -5.821 1.787 1.00 0.00 H new ATOM 123 N CYS A 347 4.658 -2.919 -0.887 1.00 0.00 N ATOM 124 CA CYS A 347 5.535 -2.666 -2.041 1.00 0.00 C ATOM 125 C CYS A 347 6.506 -1.495 -1.720 1.00 0.00 C ATOM 126 O CYS A 347 7.718 -1.642 -1.887 1.00 0.00 O ATOM 127 CB CYS A 347 4.700 -2.391 -3.343 1.00 0.00 C ATOM 128 SG CYS A 347 5.665 -2.441 -4.901 1.00 0.00 S ATOM 0 H CYS A 347 3.870 -2.271 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 347 6.129 -3.559 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.898 -3.126 -3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.229 -1.412 -3.255 1.00 0.00 H new ATOM 0 HG CYS A 347 4.877 -2.203 -5.907 1.00 0.00 H new ATOM 134 N GLY A 348 5.976 -0.308 -1.269 1.00 0.00 N ATOM 135 CA GLY A 348 6.725 0.866 -0.775 1.00 0.00 C ATOM 136 C GLY A 348 6.282 2.235 -1.265 1.00 0.00 C ATOM 137 O GLY A 348 7.133 3.090 -1.506 1.00 0.00 O ATOM 0 H GLY A 348 4.968 -0.154 -1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 348 6.673 0.865 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.773 0.735 -1.044 1.00 0.00 H new ATOM 141 N LEU A 349 4.946 2.494 -1.409 1.00 0.00 N ATOM 142 CA LEU A 349 4.338 3.759 -1.871 1.00 0.00 C ATOM 143 C LEU A 349 3.774 4.643 -0.728 1.00 0.00 C ATOM 144 O LEU A 349 4.236 5.774 -0.564 1.00 0.00 O ATOM 145 CB LEU A 349 3.267 3.552 -3.006 1.00 0.00 C ATOM 146 CG LEU A 349 3.777 3.092 -4.414 1.00 0.00 C ATOM 147 CD1 LEU A 349 4.240 1.619 -4.494 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.719 3.368 -5.511 1.00 0.00 C ATOM 0 H LEU A 349 4.242 1.788 -1.194 1.00 0.00 H new ATOM 0 HA LEU A 349 5.173 4.310 -2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 349 2.544 2.816 -2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.729 4.491 -3.135 1.00 0.00 H new ATOM 0 HG LEU A 349 4.668 3.696 -4.588 1.00 0.00 H new ATOM 0 HD11 LEU A 349 4.574 1.397 -5.507 1.00 0.00 H new ATOM 0 HD12 LEU A 349 5.063 1.458 -3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 349 3.410 0.962 -4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 349 3.102 3.038 -6.477 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.803 2.824 -5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 349 2.506 4.436 -5.551 1.00 0.00 H new ATOM 160 N PHE A 350 2.732 4.193 0.048 1.00 0.00 N ATOM 161 CA PHE A 350 2.077 4.952 1.128 1.00 0.00 C ATOM 162 C PHE A 350 1.590 4.051 2.300 1.00 0.00 C ATOM 163 O PHE A 350 1.526 4.547 3.460 1.00 0.00 O ATOM 164 CB PHE A 350 0.901 5.894 0.634 1.00 0.00 C ATOM 165 CG PHE A 350 -0.499 5.284 0.496 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.745 3.987 -0.017 1.00 0.00 C ATOM 167 CD2 PHE A 350 -1.615 6.037 0.924 1.00 0.00 C ATOM 168 CE1 PHE A 350 -2.046 3.464 -0.063 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.915 5.531 0.849 1.00 0.00 C ATOM 170 CZ PHE A 350 -3.132 4.237 0.364 1.00 0.00 C ATOM 0 H PHE A 350 2.327 3.265 -0.079 1.00 0.00 H new ATOM 0 HA PHE A 350 2.868 5.600 1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 350 0.833 6.734 1.325 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.185 6.302 -0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.081 3.392 -0.378 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -1.459 7.030 1.320 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.210 2.461 -0.429 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -3.751 6.138 1.165 1.00 0.00 H new ATOM 0 HZ PHE A 350 -4.134 3.836 0.319 1.00 0.00 H new