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+ -136:sc= -0.273! (180deg=-3.5!) USER MOD Single : A 343 ASN : amide:sc= -0.726 K(o=-0.73,f=0.1!) USER MOD Single : A 345 LYS NZ :NH3+ -171:sc= 0.728 (180deg=0.0662) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.905 -2.746 -2.092 1.00 0.00 N ATOM 2 CA ILE A 340 -6.327 -1.311 -1.934 1.00 0.00 C ATOM 3 C ILE A 340 -5.285 -0.422 -1.205 1.00 0.00 C ATOM 4 O ILE A 340 -4.987 0.679 -1.656 1.00 0.00 O ATOM 5 CB ILE A 340 -7.792 -1.228 -1.373 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.514 0.146 -1.605 1.00 0.00 C ATOM 7 CG2 ILE A 340 -7.896 -1.661 0.126 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.669 0.580 -3.070 1.00 0.00 C ATOM 0 HA ILE A 340 -6.354 -0.860 -2.926 1.00 0.00 H new ATOM 0 HB ILE A 340 -8.333 -1.956 -1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.505 0.095 -1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -7.961 0.920 -1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -8.932 -1.582 0.456 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.559 -2.692 0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -7.270 -1.011 0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.181 1.542 -3.112 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.684 0.672 -3.528 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -9.252 -0.165 -3.611 1.00 0.00 H new ATOM 19 N LYS A 341 -4.741 -0.904 -0.052 1.00 0.00 N ATOM 20 CA LYS A 341 -3.694 -0.316 0.794 1.00 0.00 C ATOM 21 C LYS A 341 -2.461 -1.241 0.767 1.00 0.00 C ATOM 22 O LYS A 341 -1.389 -0.823 0.329 1.00 0.00 O ATOM 23 CB LYS A 341 -4.258 -0.032 2.242 1.00 0.00 C ATOM 24 CG LYS A 341 -3.358 0.696 3.284 1.00 0.00 C ATOM 25 CD LYS A 341 -2.701 2.007 2.791 1.00 0.00 C ATOM 26 CE LYS A 341 -1.909 2.798 3.845 1.00 0.00 C ATOM 27 NZ LYS A 341 -1.098 3.806 3.167 1.00 0.00 N ATOM 0 H LYS A 341 -5.061 -1.793 0.332 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.375 0.654 0.412 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.169 0.556 2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.549 -0.990 2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.959 0.920 4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.571 0.012 3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.031 1.767 1.966 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.482 2.654 2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.590 3.274 4.550 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.272 2.126 4.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.143 3.817 3.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -1.037 3.578 2.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.537 4.742 3.285 1.00 0.00 H new ATOM 41 N GLU A 342 -2.625 -2.527 1.184 1.00 0.00 N ATOM 42 CA GLU A 342 -1.723 -3.689 1.269 1.00 0.00 C ATOM 43 C GLU A 342 -0.831 -3.965 0.029 1.00 0.00 C ATOM 44 O GLU A 342 0.393 -3.942 0.124 1.00 0.00 O ATOM 45 CB GLU A 342 -2.563 -4.936 1.753 1.00 0.00 C ATOM 46 CG GLU A 342 -3.693 -5.536 0.837 1.00 0.00 C ATOM 47 CD GLU A 342 -4.450 -4.557 -0.048 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.165 -3.622 0.410 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.255 -4.650 -1.282 1.00 0.00 O ATOM 0 H GLU A 342 -3.547 -2.804 1.520 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.958 -3.449 2.008 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.857 -5.739 1.962 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.027 -4.664 2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.244 -6.296 0.197 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.415 -6.044 1.476 1.00 0.00 H new ATOM 56 N ASN A 343 -1.421 -4.077 -1.202 1.00 0.00 N ATOM 57 CA ASN A 343 -0.780 -4.239 -2.526 1.00 0.00 C ATOM 58 C ASN A 343 0.312 -3.202 -2.964 1.00 0.00 C ATOM 59 O ASN A 343 1.085 -3.450 -3.888 1.00 0.00 O ATOM 60 CB ASN A 343 -1.882 -4.435 -3.640 1.00 0.00 C ATOM 61 CG ASN A 343 -2.641 -3.175 -4.106 1.00 0.00 C ATOM 62 OD1 ASN A 343 -3.658 -2.738 -3.567 1.00 0.00 O ATOM 63 ND2 ASN A 343 -2.133 -2.563 -5.203 1.00 0.00 N ATOM 0 H ASN A 343 -2.437 -4.053 -1.289 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.176 -5.138 -2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.406 -4.885 -4.511 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.614 -5.153 -3.270 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -2.593 -1.737 -5.585 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -1.290 -2.928 -5.646 1.00 0.00 H new ATOM 70 N LEU A 344 0.349 -2.011 -2.305 1.00 0.00 N ATOM 71 CA LEU A 344 1.285 -0.895 -2.473 1.00 0.00 C ATOM 72 C LEU A 344 2.027 -0.523 -1.162 1.00 0.00 C ATOM 73 O LEU A 344 3.221 -0.206 -1.222 1.00 0.00 O ATOM 74 CB LEU A 344 0.683 0.313 -3.271 1.00 0.00 C ATOM 75 CG LEU A 344 -0.539 1.084 -2.700 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.666 2.478 -3.358 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.868 0.317 -2.876 1.00 0.00 C ATOM 0 H LEU A 344 -0.341 -1.803 -1.583 1.00 0.00 H new ATOM 0 HA LEU A 344 2.077 -1.257 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.484 1.037 -3.418 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.402 -0.057 -4.257 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.355 1.192 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.528 2.999 -2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.237 3.057 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.796 2.362 -4.434 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.685 0.905 -2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.051 0.144 -3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.807 -0.640 -2.357 1.00 0.00 H new ATOM 89 N LYS A 345 1.392 -0.598 0.059 1.00 0.00 N ATOM 90 CA LYS A 345 1.962 -0.452 1.422 1.00 0.00 C ATOM 91 C LYS A 345 2.983 -1.564 1.797 1.00 0.00 C ATOM 92 O LYS A 345 3.994 -1.299 2.451 1.00 0.00 O ATOM 93 CB LYS A 345 0.803 -0.389 2.489 1.00 0.00 C ATOM 94 CG LYS A 345 1.037 0.279 3.881 1.00 0.00 C ATOM 95 CD LYS A 345 2.055 -0.321 4.892 1.00 0.00 C ATOM 96 CE LYS A 345 1.882 -1.801 5.295 1.00 0.00 C ATOM 97 NZ LYS A 345 3.116 -2.560 4.995 1.00 0.00 N ATOM 0 H LYS A 345 0.389 -0.777 0.103 1.00 0.00 H new ATOM 0 HA LYS A 345 2.522 0.483 1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 345 -0.035 0.128 2.022 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.482 -1.414 2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 345 1.340 1.309 3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.071 0.317 4.384 1.00 0.00 H new ATOM 0 HD2 LYS A 345 3.054 -0.203 4.472 1.00 0.00 H new ATOM 0 HD3 LYS A 345 2.019 0.280 5.801 1.00 0.00 H new ATOM 0 HE2 LYS A 345 1.652 -1.871 6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.039 -2.236 4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.939 -3.576 5.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 3.402 -2.382 4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.876 -2.255 5.637 1.00 0.00 H new ATOM 111 N ASP A 346 2.714 -2.851 1.422 1.00 0.00 N ATOM 112 CA ASP A 346 3.580 -4.037 1.558 1.00 0.00 C ATOM 113 C ASP A 346 4.470 -4.319 0.302 1.00 0.00 C ATOM 114 O ASP A 346 5.156 -5.337 0.214 1.00 0.00 O ATOM 115 CB ASP A 346 2.721 -5.256 2.059 1.00 0.00 C ATOM 116 CG ASP A 346 2.081 -4.934 3.403 1.00 0.00 C ATOM 117 OD1 ASP A 346 2.776 -5.068 4.442 1.00 0.00 O ATOM 118 OD2 ASP A 346 0.950 -4.382 3.415 1.00 0.00 O ATOM 0 H ASP A 346 1.822 -3.090 0.988 1.00 0.00 H new ATOM 0 HA ASP A 346 4.330 -3.837 2.323 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.948 -5.490 1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.351 -6.141 2.151 1.00 0.00 H new ATOM 123 N CYS A 347 4.509 -3.344 -0.666 1.00 0.00 N ATOM 124 CA CYS A 347 5.361 -3.224 -1.856 1.00 0.00 C ATOM 125 C CYS A 347 6.413 -2.105 -1.625 1.00 0.00 C ATOM 126 O CYS A 347 7.611 -2.386 -1.609 1.00 0.00 O ATOM 127 CB CYS A 347 4.496 -3.004 -3.149 1.00 0.00 C ATOM 128 SG CYS A 347 5.373 -3.308 -4.727 1.00 0.00 S ATOM 0 H CYS A 347 3.870 -2.551 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 347 5.903 -4.155 -2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.626 -3.659 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.124 -1.980 -3.149 1.00 0.00 H new ATOM 0 HG CYS A 347 4.562 -3.098 -5.721 1.00 0.00 H new ATOM 134 N GLY A 348 5.975 -0.816 -1.407 1.00 0.00 N ATOM 135 CA GLY A 348 6.809 0.346 -1.060 1.00 0.00 C ATOM 136 C GLY A 348 6.355 1.683 -1.625 1.00 0.00 C ATOM 137 O GLY A 348 7.163 2.385 -2.227 1.00 0.00 O ATOM 0 H GLY A 348 4.987 -0.571 -1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 348 6.850 0.428 0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.825 0.155 -1.404 1.00 0.00 H new ATOM 141 N LEU A 349 5.059 2.078 -1.424 1.00 0.00 N ATOM 142 CA LEU A 349 4.445 3.338 -1.898 1.00 0.00 C ATOM 143 C LEU A 349 3.944 4.254 -0.750 1.00 0.00 C ATOM 144 O LEU A 349 4.603 5.246 -0.440 1.00 0.00 O ATOM 145 CB LEU A 349 3.365 3.042 -3.016 1.00 0.00 C ATOM 146 CG LEU A 349 3.001 4.151 -4.054 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.210 5.351 -3.478 1.00 0.00 C ATOM 148 CD2 LEU A 349 4.216 4.647 -4.883 1.00 0.00 C ATOM 0 H LEU A 349 4.398 1.498 -0.907 1.00 0.00 H new ATOM 0 HA LEU A 349 5.229 3.933 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.706 2.171 -3.576 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.443 2.754 -2.510 1.00 0.00 H new ATOM 0 HG LEU A 349 2.321 3.633 -4.731 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.004 6.067 -4.274 1.00 0.00 H new ATOM 0 HD12 LEU A 349 1.269 4.998 -3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 349 2.799 5.834 -2.698 1.00 0.00 H new ATOM 0 HD21 LEU A 349 3.889 5.416 -5.583 1.00 0.00 H new ATOM 0 HD22 LEU A 349 4.968 5.063 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 349 4.645 3.811 -5.436 1.00 0.00 H new ATOM 160 N PHE A 350 2.767 3.958 -0.111 1.00 0.00 N ATOM 161 CA PHE A 350 2.121 4.769 0.931 1.00 0.00 C ATOM 162 C PHE A 350 1.552 3.909 2.083 1.00 0.00 C ATOM 163 O PHE A 350 1.502 4.417 3.238 1.00 0.00 O ATOM 164 CB PHE A 350 1.004 5.740 0.361 1.00 0.00 C ATOM 165 CG PHE A 350 -0.437 5.223 0.233 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.763 3.929 -0.230 1.00 0.00 C ATOM 167 CD2 PHE A 350 -1.502 6.064 0.629 1.00 0.00 C ATOM 168 CE1 PHE A 350 -2.089 3.475 -0.251 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.828 5.622 0.582 1.00 0.00 C ATOM 170 CZ PHE A 350 -3.123 4.325 0.153 1.00 0.00 C ATOM 0 H PHE A 350 2.237 3.114 -0.328 1.00 0.00 H new ATOM 0 HA PHE A 350 2.917 5.393 1.338 1.00 0.00 H new ATOM 0 HB2 PHE A 350 0.981 6.625 0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.325 6.067 -0.628 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.025 3.276 -0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -1.288 7.065 0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.312 2.470 -0.579 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -3.627 6.285 0.878 1.00 0.00 H new ATOM 0 HZ PHE A 350 -4.146 3.980 0.134 1.00 0.00 H new TER 180 PHE A 350