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+ -133:sc= -0.355! (180deg=-3.36!) USER MOD Single : A 343 ASN : amide:sc= -0.938 K(o=-0.94,f=0.074!) USER MOD Single : A 345 LYS NZ :NH3+ -134:sc= -0.372 (180deg=-2.77!) USER MOD Single : A 347 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.889 -2.612 -2.196 1.00 0.00 N ATOM 2 CA ILE A 340 -6.397 -1.247 -1.858 1.00 0.00 C ATOM 3 C ILE A 340 -5.302 -0.384 -1.211 1.00 0.00 C ATOM 4 O ILE A 340 -4.962 0.670 -1.744 1.00 0.00 O ATOM 5 CB ILE A 340 -7.740 -1.325 -1.041 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.842 -2.271 -1.643 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.344 0.092 -0.760 1.00 0.00 C ATOM 8 CD1 ILE A 340 -9.280 -1.983 -3.091 1.00 0.00 C ATOM 0 HA ILE A 340 -6.654 -0.728 -2.782 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.436 -1.784 -0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -8.474 -3.296 -1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.723 -2.218 -1.003 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.270 -0.013 -0.194 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.632 0.684 -0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.552 0.593 -1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -10.043 -2.702 -3.390 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -9.688 -0.974 -3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.420 -2.069 -3.755 1.00 0.00 H new ATOM 19 N LYS A 341 -4.752 -0.813 -0.039 1.00 0.00 N ATOM 20 CA LYS A 341 -3.685 -0.200 0.766 1.00 0.00 C ATOM 21 C LYS A 341 -2.447 -1.127 0.741 1.00 0.00 C ATOM 22 O LYS A 341 -1.368 -0.716 0.313 1.00 0.00 O ATOM 23 CB LYS A 341 -4.222 0.145 2.212 1.00 0.00 C ATOM 24 CG LYS A 341 -3.272 0.828 3.248 1.00 0.00 C ATOM 25 CD LYS A 341 -2.541 2.101 2.749 1.00 0.00 C ATOM 26 CE LYS A 341 -1.748 2.863 3.832 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.837 3.825 3.192 1.00 0.00 N ATOM 0 H LYS A 341 -5.083 -1.675 0.395 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.368 0.754 0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.091 0.792 2.091 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.576 -0.784 2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.855 1.088 4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.524 0.101 3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.856 1.819 1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.277 2.778 2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.434 3.385 4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.181 2.161 4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 0.108 3.746 3.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.775 3.620 2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.199 4.790 3.329 1.00 0.00 H new ATOM 41 N GLU A 342 -2.615 -2.421 1.138 1.00 0.00 N ATOM 42 CA GLU A 342 -1.715 -3.584 1.191 1.00 0.00 C ATOM 43 C GLU A 342 -0.855 -3.850 -0.076 1.00 0.00 C ATOM 44 O GLU A 342 0.373 -3.857 0.013 1.00 0.00 O ATOM 45 CB GLU A 342 -2.553 -4.824 1.698 1.00 0.00 C ATOM 46 CG GLU A 342 -3.713 -5.406 0.807 1.00 0.00 C ATOM 47 CD GLU A 342 -4.473 -4.415 -0.064 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.197 -3.504 0.422 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.271 -4.469 -1.301 1.00 0.00 O ATOM 0 H GLU A 342 -3.535 -2.700 1.479 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.922 -3.361 1.905 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.850 -5.636 1.886 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -2.988 -4.550 2.659 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.291 -6.174 0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.429 -5.901 1.463 1.00 0.00 H new ATOM 56 N ASN A 343 -1.468 -3.933 -1.303 1.00 0.00 N ATOM 57 CA ASN A 343 -0.843 -4.077 -2.641 1.00 0.00 C ATOM 58 C ASN A 343 0.263 -3.057 -3.063 1.00 0.00 C ATOM 59 O ASN A 343 1.045 -3.318 -3.974 1.00 0.00 O ATOM 60 CB ASN A 343 -1.952 -4.247 -3.756 1.00 0.00 C ATOM 61 CG ASN A 343 -2.680 -2.976 -4.223 1.00 0.00 C ATOM 62 OD1 ASN A 343 -3.703 -2.537 -3.693 1.00 0.00 O ATOM 63 ND2 ASN A 343 -2.149 -2.349 -5.296 1.00 0.00 N ATOM 0 H ASN A 343 -2.485 -3.897 -1.375 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.255 -4.989 -2.537 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.487 -4.709 -4.627 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.700 -4.947 -3.384 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -2.595 -1.511 -5.669 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -1.303 -2.714 -5.733 1.00 0.00 H new ATOM 70 N LEU A 344 0.308 -1.862 -2.403 1.00 0.00 N ATOM 71 CA LEU A 344 1.272 -0.765 -2.544 1.00 0.00 C ATOM 72 C LEU A 344 2.058 -0.477 -1.227 1.00 0.00 C ATOM 73 O LEU A 344 3.271 -0.254 -1.287 1.00 0.00 O ATOM 74 CB LEU A 344 0.688 0.501 -3.261 1.00 0.00 C ATOM 75 CG LEU A 344 -0.518 1.251 -2.629 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.613 2.689 -3.194 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.869 0.533 -2.824 1.00 0.00 C ATOM 0 H LEU A 344 -0.398 -1.638 -1.701 1.00 0.00 H new ATOM 0 HA LEU A 344 2.032 -1.118 -3.241 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.500 1.220 -3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.395 0.200 -4.267 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.325 1.274 -1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.462 3.202 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.304 3.232 -2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.747 2.647 -4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.662 1.116 -2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -2.075 0.429 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.826 -0.455 -2.365 1.00 0.00 H new ATOM 89 N LYS A 345 1.424 -0.528 -0.010 1.00 0.00 N ATOM 90 CA LYS A 345 2.014 -0.420 1.349 1.00 0.00 C ATOM 91 C LYS A 345 2.984 -1.565 1.740 1.00 0.00 C ATOM 92 O LYS A 345 3.960 -1.340 2.465 1.00 0.00 O ATOM 93 CB LYS A 345 0.879 -0.299 2.437 1.00 0.00 C ATOM 94 CG LYS A 345 1.277 0.251 3.842 1.00 0.00 C ATOM 95 CD LYS A 345 0.942 -0.648 5.063 1.00 0.00 C ATOM 96 CE LYS A 345 2.097 -1.435 5.743 1.00 0.00 C ATOM 97 NZ LYS A 345 2.673 -2.447 4.855 1.00 0.00 N ATOM 0 H LYS A 345 0.413 -0.655 0.039 1.00 0.00 H new ATOM 0 HA LYS A 345 2.620 0.485 1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.096 0.344 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.440 -1.287 2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.351 0.439 3.842 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.785 1.213 3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.479 -0.017 5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.190 -1.371 4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.877 -0.739 6.052 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.724 -1.917 6.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.783 -3.342 5.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 2.043 -2.594 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.603 -2.125 4.519 1.00 0.00 H new ATOM 111 N ASP A 346 2.703 -2.830 1.324 1.00 0.00 N ATOM 112 CA ASP A 346 3.515 -4.050 1.480 1.00 0.00 C ATOM 113 C ASP A 346 4.379 -4.386 0.214 1.00 0.00 C ATOM 114 O ASP A 346 5.014 -5.440 0.130 1.00 0.00 O ATOM 115 CB ASP A 346 2.616 -5.223 2.017 1.00 0.00 C ATOM 116 CG ASP A 346 2.091 -4.860 3.399 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.078 -4.106 3.482 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.790 -5.122 4.408 1.00 0.00 O ATOM 0 H ASP A 346 1.832 -3.029 0.833 1.00 0.00 H new ATOM 0 HA ASP A 346 4.276 -3.874 2.240 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.785 -5.402 1.335 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.193 -6.146 2.065 1.00 0.00 H new ATOM 123 N CYS A 347 4.437 -3.446 -0.781 1.00 0.00 N ATOM 124 CA CYS A 347 5.274 -3.380 -1.986 1.00 0.00 C ATOM 125 C CYS A 347 6.384 -2.322 -1.780 1.00 0.00 C ATOM 126 O CYS A 347 7.565 -2.660 -1.824 1.00 0.00 O ATOM 127 CB CYS A 347 4.422 -3.107 -3.270 1.00 0.00 C ATOM 128 SG CYS A 347 5.285 -3.409 -4.853 1.00 0.00 S ATOM 0 H CYS A 347 3.823 -2.633 -0.736 1.00 0.00 H new ATOM 0 HA CYS A 347 5.747 -4.349 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.530 -3.733 -3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.085 -2.071 -3.250 1.00 0.00 H new ATOM 0 HG CYS A 347 4.481 -3.152 -5.842 1.00 0.00 H new ATOM 134 N GLY A 348 6.011 -1.010 -1.556 1.00 0.00 N ATOM 135 CA GLY A 348 6.924 0.109 -1.247 1.00 0.00 C ATOM 136 C GLY A 348 6.506 1.461 -1.788 1.00 0.00 C ATOM 137 O GLY A 348 7.283 2.104 -2.490 1.00 0.00 O ATOM 0 H GLY A 348 5.035 -0.716 -1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.023 0.185 -0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.911 -0.131 -1.641 1.00 0.00 H new ATOM 141 N LEU A 349 5.267 1.945 -1.460 1.00 0.00 N ATOM 142 CA LEU A 349 4.704 3.254 -1.835 1.00 0.00 C ATOM 143 C LEU A 349 4.323 4.109 -0.595 1.00 0.00 C ATOM 144 O LEU A 349 5.099 4.984 -0.213 1.00 0.00 O ATOM 145 CB LEU A 349 3.575 3.092 -2.923 1.00 0.00 C ATOM 146 CG LEU A 349 3.261 4.300 -3.866 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.489 3.836 -5.126 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.521 5.484 -3.194 1.00 0.00 C ATOM 0 H LEU A 349 4.615 1.396 -0.900 1.00 0.00 H new ATOM 0 HA LEU A 349 5.481 3.845 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.842 2.243 -3.552 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.653 2.828 -2.405 1.00 0.00 H new ATOM 0 HG LEU A 349 4.240 4.688 -4.148 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.284 4.696 -5.764 1.00 0.00 H new ATOM 0 HD12 LEU A 349 3.091 3.112 -5.675 1.00 0.00 H new ATOM 0 HD13 LEU A 349 1.548 3.373 -4.827 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.350 6.270 -3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.564 5.139 -2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 349 3.128 5.876 -2.378 1.00 0.00 H new ATOM 160 N PHE A 350 3.121 3.906 0.036 1.00 0.00 N ATOM 161 CA PHE A 350 2.585 4.684 1.162 1.00 0.00 C ATOM 162 C PHE A 350 1.859 3.787 2.195 1.00 0.00 C ATOM 163 O PHE A 350 1.819 4.163 3.402 1.00 0.00 O ATOM 164 CB PHE A 350 1.643 5.872 0.701 1.00 0.00 C ATOM 165 CG PHE A 350 0.153 5.584 0.520 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.342 4.430 -0.128 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.784 6.483 1.078 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.718 4.151 -0.162 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.156 6.218 1.022 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.623 5.051 0.412 1.00 0.00 C ATOM 0 H PHE A 350 2.487 3.161 -0.252 1.00 0.00 H new ATOM 0 HA PHE A 350 3.453 5.130 1.647 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.740 6.676 1.430 1.00 0.00 H new ATOM 0 HB3 PHE A 350 2.026 6.252 -0.246 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.349 3.751 -0.605 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.436 7.387 1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.076 3.246 -0.629 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.857 6.918 1.452 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.682 4.843 0.383 1.00 0.00 H new TER 180 PHE A 350