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+ -130:sc= -0.21! (180deg=-3.69!) USER MOD Single : A 343 ASN :FLIP amide:sc= 0.159! F(o=-0.89,f=0.16!) USER MOD Single : A 345 LYS NZ :NH3+ 166:sc= -0.747 (180deg=-1.25) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.952 -2.452 -2.285 1.00 0.00 N ATOM 2 CA ILE A 340 -6.456 -1.116 -1.856 1.00 0.00 C ATOM 3 C ILE A 340 -5.332 -0.301 -1.174 1.00 0.00 C ATOM 4 O ILE A 340 -4.967 0.766 -1.661 1.00 0.00 O ATOM 5 CB ILE A 340 -7.797 -1.282 -1.042 1.00 0.00 C ATOM 6 CG1 ILE A 340 -9.028 -1.733 -1.917 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.205 0.015 -0.258 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.956 -3.120 -2.584 1.00 0.00 C ATOM 0 HA ILE A 340 -6.732 -0.506 -2.716 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.561 -2.079 -0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.916 -1.709 -1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.174 -0.990 -2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.135 -0.163 0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.419 0.274 0.451 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.345 0.836 -0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.868 -3.298 -3.153 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -8.097 -3.157 -3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.851 -3.888 -1.817 1.00 0.00 H new ATOM 19 N LYS A 341 -4.800 -0.795 -0.026 1.00 0.00 N ATOM 20 CA LYS A 341 -3.724 -0.228 0.804 1.00 0.00 C ATOM 21 C LYS A 341 -2.515 -1.190 0.764 1.00 0.00 C ATOM 22 O LYS A 341 -1.427 -0.800 0.331 1.00 0.00 O ATOM 23 CB LYS A 341 -4.257 0.095 2.254 1.00 0.00 C ATOM 24 CG LYS A 341 -3.307 0.802 3.264 1.00 0.00 C ATOM 25 CD LYS A 341 -2.594 2.078 2.749 1.00 0.00 C ATOM 26 CE LYS A 341 -1.803 2.853 3.812 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.925 3.809 3.137 1.00 0.00 N ATOM 0 H LYS A 341 -5.145 -1.670 0.368 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.383 0.730 0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.146 0.716 2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.577 -0.845 2.705 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.883 1.065 4.151 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.547 0.087 3.578 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.914 1.797 1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.341 2.744 2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.484 3.375 4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.216 2.166 4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 0.042 3.715 3.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.923 3.617 2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.269 4.776 3.307 1.00 0.00 H new ATOM 41 N GLU A 342 -2.723 -2.487 1.151 1.00 0.00 N ATOM 42 CA GLU A 342 -1.863 -3.678 1.179 1.00 0.00 C ATOM 43 C GLU A 342 -0.976 -3.925 -0.073 1.00 0.00 C ATOM 44 O GLU A 342 0.247 -3.990 0.047 1.00 0.00 O ATOM 45 CB GLU A 342 -2.752 -4.914 1.595 1.00 0.00 C ATOM 46 CG GLU A 342 -3.889 -5.435 0.642 1.00 0.00 C ATOM 47 CD GLU A 342 -4.624 -4.386 -0.181 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.355 -3.502 0.335 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.395 -4.378 -1.418 1.00 0.00 O ATOM 0 H GLU A 342 -3.647 -2.739 1.501 1.00 0.00 H new ATOM 0 HA GLU A 342 -1.091 -3.502 1.928 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -2.076 -5.750 1.777 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.219 -4.668 2.549 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.452 -6.161 -0.044 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.622 -5.968 1.247 1.00 0.00 H new ATOM 56 N ASN A 343 -1.554 -3.931 -1.321 1.00 0.00 N ATOM 57 CA ASN A 343 -0.908 -4.050 -2.652 1.00 0.00 C ATOM 58 C ASN A 343 0.222 -3.031 -3.021 1.00 0.00 C ATOM 59 O ASN A 343 1.006 -3.269 -3.940 1.00 0.00 O ATOM 60 CB ASN A 343 -2.002 -4.156 -3.787 1.00 0.00 C ATOM 61 CG ASN A 343 -2.685 -2.844 -4.231 1.00 0.00 C ATOM 62 OD1 ASN A 343 -2.090 -2.175 -5.247 1.00 0.00 O flip ATOM 63 ND2 ASN A 343 -3.727 -2.411 -3.738 1.00 0.00 N flip ATOM 0 H ASN A 343 -2.566 -3.845 -1.416 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.341 -4.977 -2.572 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.538 -4.609 -4.663 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.777 -4.842 -3.446 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -4.176 -2.914 -2.973 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -4.141 -1.550 -4.095 1.00 0.00 H new ATOM 70 N LEU A 344 0.273 -1.860 -2.317 1.00 0.00 N ATOM 71 CA LEU A 344 1.244 -0.773 -2.437 1.00 0.00 C ATOM 72 C LEU A 344 2.013 -0.472 -1.124 1.00 0.00 C ATOM 73 O LEU A 344 3.216 -0.211 -1.187 1.00 0.00 O ATOM 74 CB LEU A 344 0.667 0.471 -3.200 1.00 0.00 C ATOM 75 CG LEU A 344 -0.515 1.268 -2.582 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.596 2.688 -3.195 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.881 0.564 -2.745 1.00 0.00 C ATOM 0 H LEU A 344 -0.425 -1.655 -1.602 1.00 0.00 H new ATOM 0 HA LEU A 344 2.037 -1.134 -3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.489 1.171 -3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.351 0.131 -4.186 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.306 1.329 -1.514 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.430 3.230 -2.749 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.332 3.224 -2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.747 2.611 -4.272 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.662 1.175 -2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.096 0.429 -3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.850 -0.409 -2.254 1.00 0.00 H new ATOM 89 N LYS A 345 1.375 -0.562 0.097 1.00 0.00 N ATOM 90 CA LYS A 345 1.959 -0.463 1.465 1.00 0.00 C ATOM 91 C LYS A 345 2.977 -1.592 1.789 1.00 0.00 C ATOM 92 O LYS A 345 4.011 -1.349 2.407 1.00 0.00 O ATOM 93 CB LYS A 345 0.823 -0.446 2.564 1.00 0.00 C ATOM 94 CG LYS A 345 1.070 0.309 3.904 1.00 0.00 C ATOM 95 CD LYS A 345 2.149 -0.170 4.921 1.00 0.00 C ATOM 96 CE LYS A 345 1.956 -1.523 5.639 1.00 0.00 C ATOM 97 NZ LYS A 345 2.436 -2.632 4.823 1.00 0.00 N ATOM 0 H LYS A 345 0.368 -0.717 0.140 1.00 0.00 H new ATOM 0 HA LYS A 345 2.508 0.479 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 345 -0.069 -0.018 2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.589 -1.482 2.810 1.00 0.00 H new ATOM 0 HG2 LYS A 345 1.313 1.340 3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.119 0.329 4.437 1.00 0.00 H new ATOM 0 HD2 LYS A 345 3.102 -0.211 4.394 1.00 0.00 H new ATOM 0 HD3 LYS A 345 2.242 0.599 5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.489 -1.511 6.590 1.00 0.00 H new ATOM 0 HE3 LYS A 345 0.900 -1.668 5.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.515 -3.487 5.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.767 -2.806 4.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.369 -2.395 4.430 1.00 0.00 H new ATOM 111 N ASP A 346 2.664 -2.868 1.409 1.00 0.00 N ATOM 112 CA ASP A 346 3.481 -4.086 1.522 1.00 0.00 C ATOM 113 C ASP A 346 4.387 -4.365 0.274 1.00 0.00 C ATOM 114 O ASP A 346 5.127 -5.346 0.236 1.00 0.00 O ATOM 115 CB ASP A 346 2.575 -5.295 1.965 1.00 0.00 C ATOM 116 CG ASP A 346 1.905 -4.980 3.291 1.00 0.00 C ATOM 117 OD1 ASP A 346 0.903 -4.203 3.292 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.479 -5.303 4.365 1.00 0.00 O ATOM 0 H ASP A 346 1.759 -3.071 0.984 1.00 0.00 H new ATOM 0 HA ASP A 346 4.217 -3.929 2.310 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.820 -5.493 1.204 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.178 -6.198 2.058 1.00 0.00 H new ATOM 123 N CYS A 347 4.371 -3.451 -0.756 1.00 0.00 N ATOM 124 CA CYS A 347 5.232 -3.374 -1.944 1.00 0.00 C ATOM 125 C CYS A 347 6.326 -2.281 -1.761 1.00 0.00 C ATOM 126 O CYS A 347 7.513 -2.589 -1.850 1.00 0.00 O ATOM 127 CB CYS A 347 4.382 -3.156 -3.242 1.00 0.00 C ATOM 128 SG CYS A 347 5.274 -3.472 -4.800 1.00 0.00 S ATOM 0 H CYS A 347 3.688 -2.693 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 347 5.747 -4.327 -2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.508 -3.807 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.015 -2.130 -3.251 1.00 0.00 H new ATOM 0 HG CYS A 347 4.477 -3.264 -5.806 1.00 0.00 H new ATOM 134 N GLY A 348 5.931 -0.987 -1.518 1.00 0.00 N ATOM 135 CA GLY A 348 6.814 0.160 -1.237 1.00 0.00 C ATOM 136 C GLY A 348 6.385 1.497 -1.828 1.00 0.00 C ATOM 137 O GLY A 348 7.172 2.133 -2.527 1.00 0.00 O ATOM 0 H GLY A 348 4.946 -0.723 -1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 348 6.896 0.273 -0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.811 -0.075 -1.609 1.00 0.00 H new ATOM 141 N LEU A 349 5.134 1.971 -1.545 1.00 0.00 N ATOM 142 CA LEU A 349 4.574 3.266 -1.974 1.00 0.00 C ATOM 143 C LEU A 349 4.143 4.155 -0.772 1.00 0.00 C ATOM 144 O LEU A 349 4.855 5.100 -0.433 1.00 0.00 O ATOM 145 CB LEU A 349 3.471 3.075 -3.086 1.00 0.00 C ATOM 146 CG LEU A 349 3.160 4.246 -4.081 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.459 5.466 -3.441 1.00 0.00 C ATOM 148 CD2 LEU A 349 4.388 4.673 -4.916 1.00 0.00 C ATOM 0 H LEU A 349 4.472 1.430 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 349 5.370 3.837 -2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.756 2.208 -3.682 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.539 2.821 -2.580 1.00 0.00 H new ATOM 0 HG LEU A 349 2.431 3.816 -4.768 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.283 6.226 -4.203 1.00 0.00 H new ATOM 0 HD12 LEU A 349 1.506 5.155 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 349 3.092 5.879 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 349 4.108 5.487 -5.585 1.00 0.00 H new ATOM 0 HD22 LEU A 349 5.182 5.008 -4.249 1.00 0.00 H new ATOM 0 HD23 LEU A 349 4.741 3.825 -5.504 1.00 0.00 H new ATOM 160 N PHE A 350 2.971 3.885 -0.123 1.00 0.00 N ATOM 161 CA PHE A 350 2.399 4.652 0.994 1.00 0.00 C ATOM 162 C PHE A 350 1.730 3.736 2.051 1.00 0.00 C ATOM 163 O PHE A 350 1.744 4.094 3.264 1.00 0.00 O ATOM 164 CB PHE A 350 1.415 5.813 0.538 1.00 0.00 C ATOM 165 CG PHE A 350 -0.081 5.510 0.426 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.592 4.329 -0.158 1.00 0.00 C ATOM 167 CD2 PHE A 350 -1.008 6.434 0.957 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.967 4.048 -0.144 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.383 6.175 0.939 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.858 4.977 0.399 1.00 0.00 C ATOM 0 H PHE A 350 2.386 3.092 -0.385 1.00 0.00 H new ATOM 0 HA PHE A 350 3.251 5.143 1.464 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.533 6.640 1.239 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.753 6.169 -0.435 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.088 3.630 -0.623 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.649 7.358 1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.335 3.118 -0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -3.076 6.899 1.342 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.918 4.768 0.401 1.00 0.00 H new