USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 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+ -135:sc= -0.231! (180deg=-3.34!) USER MOD Single : A 343 ASN : amide:sc= -0.873 K(o=-0.87,f=0.00012!) USER MOD Single : A 345 LYS NZ :NH3+ 162:sc= 0.66 (180deg=-0.874!) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.915 -2.544 -2.135 1.00 0.00 N ATOM 2 CA ILE A 340 -6.466 -1.198 -1.754 1.00 0.00 C ATOM 3 C ILE A 340 -5.384 -0.329 -1.083 1.00 0.00 C ATOM 4 O ILE A 340 -5.078 0.754 -1.572 1.00 0.00 O ATOM 5 CB ILE A 340 -7.789 -1.348 -0.923 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.848 -2.339 -1.530 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.439 0.042 -0.618 1.00 0.00 C ATOM 8 CD1 ILE A 340 -9.332 -2.035 -2.965 1.00 0.00 C ATOM 0 HA ILE A 340 -6.752 -0.657 -2.656 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.470 -1.807 0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.422 -3.342 -1.519 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.717 -2.354 -0.873 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.353 -0.102 -0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.741 0.652 -0.045 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.677 0.546 -1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.059 -2.788 -3.271 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -9.797 -1.050 -2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.482 -2.053 -3.647 1.00 0.00 H new ATOM 19 N LYS A 341 -4.821 -0.788 0.072 1.00 0.00 N ATOM 20 CA LYS A 341 -3.751 -0.186 0.883 1.00 0.00 C ATOM 21 C LYS A 341 -2.497 -1.077 0.830 1.00 0.00 C ATOM 22 O LYS A 341 -1.426 -0.624 0.423 1.00 0.00 O ATOM 23 CB LYS A 341 -4.289 0.095 2.337 1.00 0.00 C ATOM 24 CG LYS A 341 -3.362 0.790 3.371 1.00 0.00 C ATOM 25 CD LYS A 341 -2.663 2.084 2.891 1.00 0.00 C ATOM 26 CE LYS A 341 -1.852 2.828 3.958 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.003 3.821 3.306 1.00 0.00 N ATOM 0 H LYS A 341 -5.140 -1.665 0.484 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.448 0.781 0.480 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.188 0.705 2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.596 -0.860 2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.951 1.026 4.257 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.595 0.079 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.999 1.833 2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.421 2.761 2.497 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.521 3.314 4.668 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.241 2.125 4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.046 3.780 3.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.956 3.622 2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.402 4.770 3.455 1.00 0.00 H new ATOM 41 N GLU A 342 -2.640 -2.389 1.179 1.00 0.00 N ATOM 42 CA GLU A 342 -1.718 -3.532 1.203 1.00 0.00 C ATOM 43 C GLU A 342 -0.842 -3.741 -0.059 1.00 0.00 C ATOM 44 O GLU A 342 0.384 -3.722 0.040 1.00 0.00 O ATOM 45 CB GLU A 342 -2.527 -4.802 1.667 1.00 0.00 C ATOM 46 CG GLU A 342 -3.682 -5.386 0.775 1.00 0.00 C ATOM 47 CD GLU A 342 -4.465 -4.386 -0.067 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.207 -3.503 0.442 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.259 -4.407 -1.306 1.00 0.00 O ATOM 0 H GLU A 342 -3.557 -2.700 1.498 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.936 -3.311 1.930 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.805 -5.604 1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.959 -4.569 2.640 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.252 -6.132 0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.384 -5.908 1.425 1.00 0.00 H new ATOM 56 N ASN A 343 -1.445 -3.822 -1.290 1.00 0.00 N ATOM 57 CA ASN A 343 -0.810 -3.925 -2.629 1.00 0.00 C ATOM 58 C ASN A 343 0.267 -2.861 -3.029 1.00 0.00 C ATOM 59 O ASN A 343 1.056 -3.086 -3.942 1.00 0.00 O ATOM 60 CB ASN A 343 -1.917 -4.088 -3.737 1.00 0.00 C ATOM 61 CG ASN A 343 -2.669 -2.810 -4.150 1.00 0.00 C ATOM 62 OD1 ASN A 343 -3.688 -2.410 -3.586 1.00 0.00 O ATOM 63 ND2 ASN A 343 -2.160 -2.135 -5.203 1.00 0.00 N ATOM 0 H ASN A 343 -2.462 -3.816 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.195 -4.821 -2.549 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.450 -4.511 -4.626 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.648 -4.815 -3.384 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -2.620 -1.288 -5.536 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -1.316 -2.472 -5.665 1.00 0.00 H new ATOM 70 N LEU A 344 0.274 -1.677 -2.349 1.00 0.00 N ATOM 71 CA LEU A 344 1.206 -0.551 -2.488 1.00 0.00 C ATOM 72 C LEU A 344 2.001 -0.230 -1.198 1.00 0.00 C ATOM 73 O LEU A 344 3.176 0.124 -1.286 1.00 0.00 O ATOM 74 CB LEU A 344 0.563 0.693 -3.177 1.00 0.00 C ATOM 75 CG LEU A 344 -0.615 1.442 -2.492 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.721 2.881 -3.055 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.967 0.713 -2.644 1.00 0.00 C ATOM 0 H LEU A 344 -0.432 -1.485 -1.638 1.00 0.00 H new ATOM 0 HA LEU A 344 1.971 -0.892 -3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.358 1.420 -3.339 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.216 0.375 -4.160 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.394 1.471 -1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.548 3.401 -2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.208 3.417 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.898 2.839 -4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.748 1.287 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.210 0.614 -3.702 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.899 -0.277 -2.193 1.00 0.00 H new ATOM 89 N LYS A 345 1.414 -0.389 0.035 1.00 0.00 N ATOM 90 CA LYS A 345 2.025 -0.296 1.381 1.00 0.00 C ATOM 91 C LYS A 345 3.102 -1.384 1.655 1.00 0.00 C ATOM 92 O LYS A 345 4.211 -1.066 2.092 1.00 0.00 O ATOM 93 CB LYS A 345 0.894 -0.313 2.476 1.00 0.00 C ATOM 94 CG LYS A 345 1.271 0.071 3.944 1.00 0.00 C ATOM 95 CD LYS A 345 1.112 -1.057 4.999 1.00 0.00 C ATOM 96 CE LYS A 345 2.342 -1.963 5.229 1.00 0.00 C ATOM 97 NZ LYS A 345 1.906 -3.321 5.591 1.00 0.00 N ATOM 0 H LYS A 345 0.419 -0.603 0.103 1.00 0.00 H new ATOM 0 HA LYS A 345 2.562 0.651 1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.105 0.364 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.466 -1.315 2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.307 0.411 3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.654 0.917 4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.843 -0.599 5.951 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.275 -1.688 4.701 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.953 -1.997 4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 345 2.966 -1.549 6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.691 -3.988 5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.615 -3.338 6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 1.103 -3.599 4.992 1.00 0.00 H new ATOM 111 N ASP A 346 2.782 -2.682 1.364 1.00 0.00 N ATOM 112 CA ASP A 346 3.655 -3.866 1.422 1.00 0.00 C ATOM 113 C ASP A 346 4.560 -4.070 0.157 1.00 0.00 C ATOM 114 O ASP A 346 5.364 -5.000 0.089 1.00 0.00 O ATOM 115 CB ASP A 346 2.803 -5.131 1.799 1.00 0.00 C ATOM 116 CG ASP A 346 2.176 -4.976 3.179 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.066 -4.384 3.307 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.837 -5.329 4.188 1.00 0.00 O ATOM 0 H ASP A 346 1.839 -2.930 1.064 1.00 0.00 H new ATOM 0 HA ASP A 346 4.385 -3.695 2.214 1.00 0.00 H new ATOM 0 HB2 ASP A 346 2.021 -5.282 1.055 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.436 -6.018 1.781 1.00 0.00 H new ATOM 123 N CYS A 347 4.478 -3.141 -0.855 1.00 0.00 N ATOM 124 CA CYS A 347 5.334 -2.972 -2.041 1.00 0.00 C ATOM 125 C CYS A 347 6.380 -1.855 -1.800 1.00 0.00 C ATOM 126 O CYS A 347 7.578 -2.123 -1.897 1.00 0.00 O ATOM 127 CB CYS A 347 4.487 -2.721 -3.334 1.00 0.00 C ATOM 128 SG CYS A 347 5.412 -2.928 -4.904 1.00 0.00 S ATOM 0 H CYS A 347 3.739 -2.438 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 347 5.877 -3.903 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.638 -3.405 -3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.082 -1.710 -3.297 1.00 0.00 H new ATOM 0 HG CYS A 347 4.619 -2.700 -5.908 1.00 0.00 H new ATOM 134 N GLY A 348 5.932 -0.595 -1.489 1.00 0.00 N ATOM 135 CA GLY A 348 6.773 0.559 -1.125 1.00 0.00 C ATOM 136 C GLY A 348 6.347 1.933 -1.620 1.00 0.00 C ATOM 137 O GLY A 348 7.187 2.673 -2.119 1.00 0.00 O ATOM 0 H GLY A 348 4.938 -0.365 -1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 348 6.834 0.599 -0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.781 0.368 -1.494 1.00 0.00 H new ATOM 141 N LEU A 349 5.040 2.319 -1.480 1.00 0.00 N ATOM 142 CA LEU A 349 4.486 3.643 -1.834 1.00 0.00 C ATOM 143 C LEU A 349 4.019 4.461 -0.597 1.00 0.00 C ATOM 144 O LEU A 349 4.666 5.453 -0.255 1.00 0.00 O ATOM 145 CB LEU A 349 3.385 3.593 -2.965 1.00 0.00 C ATOM 146 CG LEU A 349 3.835 3.124 -4.387 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.650 3.112 -5.384 1.00 0.00 C ATOM 148 CD2 LEU A 349 4.998 3.956 -4.976 1.00 0.00 C ATOM 0 H LEU A 349 4.331 1.689 -1.105 1.00 0.00 H new ATOM 0 HA LEU A 349 5.328 4.185 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 349 2.587 2.931 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.954 4.590 -3.060 1.00 0.00 H new ATOM 0 HG LEU A 349 4.203 2.108 -4.246 1.00 0.00 H new ATOM 0 HD11 LEU A 349 3.000 2.781 -6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 349 1.879 2.430 -5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 349 2.235 4.116 -5.468 1.00 0.00 H new ATOM 0 HD21 LEU A 349 5.256 3.573 -5.963 1.00 0.00 H new ATOM 0 HD22 LEU A 349 4.693 4.999 -5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 349 5.866 3.883 -4.321 1.00 0.00 H new ATOM 160 N PHE A 350 2.881 4.100 0.086 1.00 0.00 N ATOM 161 CA PHE A 350 2.306 4.821 1.231 1.00 0.00 C ATOM 162 C PHE A 350 1.663 3.871 2.269 1.00 0.00 C ATOM 163 O PHE A 350 1.645 4.228 3.480 1.00 0.00 O ATOM 164 CB PHE A 350 1.296 5.972 0.808 1.00 0.00 C ATOM 165 CG PHE A 350 -0.191 5.624 0.678 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.661 4.454 0.055 1.00 0.00 C ATOM 167 CD2 PHE A 350 -1.150 6.501 1.236 1.00 0.00 C ATOM 168 CE1 PHE A 350 -2.028 4.132 0.054 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.520 6.195 1.205 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.959 5.002 0.629 1.00 0.00 C ATOM 0 H PHE A 350 2.339 3.274 -0.168 1.00 0.00 H new ATOM 0 HA PHE A 350 3.154 5.309 1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.386 6.777 1.537 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.629 6.370 -0.150 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.041 3.792 -0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.823 7.423 1.694 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.362 3.207 -0.393 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -3.236 6.884 1.628 1.00 0.00 H new ATOM 0 HZ PHE A 350 -4.010 4.753 0.627 1.00 0.00 H new