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+ -138:sc= -0.149 (180deg=-3.22!) USER MOD Single : A 343 ASN : amide:sc= -0.934 K(o=-0.93,f=0.081!) USER MOD Single : A 345 LYS NZ :NH3+ -139:sc= -0.257 (180deg=-2.23!) USER MOD Single : A 347 CYS SG : rot 138:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.883 -2.485 -2.361 1.00 0.00 N ATOM 2 CA ILE A 340 -6.365 -1.124 -1.969 1.00 0.00 C ATOM 3 C ILE A 340 -5.238 -0.311 -1.291 1.00 0.00 C ATOM 4 O ILE A 340 -4.887 0.770 -1.761 1.00 0.00 O ATOM 5 CB ILE A 340 -7.709 -1.183 -1.145 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.866 -2.019 -1.802 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.242 0.259 -0.838 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.750 -3.556 -1.753 1.00 0.00 C ATOM 0 HA ILE A 340 -6.623 -0.577 -2.876 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.433 -1.706 -0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.801 -1.737 -1.319 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -8.945 -1.721 -2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.169 0.191 -0.269 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.499 0.805 -0.257 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.429 0.785 -1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.616 -4.002 -2.243 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.841 -3.869 -2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.711 -3.885 -0.715 1.00 0.00 H new ATOM 19 N LYS A 341 -4.683 -0.802 -0.148 1.00 0.00 N ATOM 20 CA LYS A 341 -3.594 -0.237 0.674 1.00 0.00 C ATOM 21 C LYS A 341 -2.385 -1.194 0.634 1.00 0.00 C ATOM 22 O LYS A 341 -1.280 -0.792 0.275 1.00 0.00 O ATOM 23 CB LYS A 341 -4.114 0.094 2.123 1.00 0.00 C ATOM 24 CG LYS A 341 -3.160 0.783 3.137 1.00 0.00 C ATOM 25 CD LYS A 341 -2.471 2.080 2.652 1.00 0.00 C ATOM 26 CE LYS A 341 -1.722 2.857 3.741 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.836 3.843 3.117 1.00 0.00 N ATOM 0 H LYS A 341 -5.021 -1.679 0.249 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.253 0.716 0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -4.993 0.729 2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.448 -0.841 2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.727 1.013 4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -2.386 0.069 3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -1.768 1.826 1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -3.225 2.733 2.213 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.432 3.356 4.400 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.142 2.171 4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 0.078 3.851 3.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.687 3.593 2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.270 4.786 3.176 1.00 0.00 H new ATOM 41 N GLU A 342 -2.596 -2.507 0.951 1.00 0.00 N ATOM 42 CA GLU A 342 -1.713 -3.688 0.968 1.00 0.00 C ATOM 43 C GLU A 342 -0.838 -3.906 -0.306 1.00 0.00 C ATOM 44 O GLU A 342 0.386 -3.982 -0.202 1.00 0.00 O ATOM 45 CB GLU A 342 -2.573 -4.939 1.391 1.00 0.00 C ATOM 46 CG GLU A 342 -3.722 -5.465 0.461 1.00 0.00 C ATOM 47 CD GLU A 342 -4.475 -4.418 -0.345 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.171 -3.513 0.194 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.298 -4.428 -1.584 1.00 0.00 O ATOM 0 H GLU A 342 -3.533 -2.787 1.242 1.00 0.00 H new ATOM 0 HA GLU A 342 -0.936 -3.512 1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.882 -5.767 1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.021 -4.710 2.358 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.295 -6.188 -0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.441 -6.003 1.078 1.00 0.00 H new ATOM 56 N ASN A 343 -1.436 -3.881 -1.544 1.00 0.00 N ATOM 57 CA ASN A 343 -0.809 -3.955 -2.884 1.00 0.00 C ATOM 58 C ASN A 343 0.259 -2.875 -3.267 1.00 0.00 C ATOM 59 O ASN A 343 0.905 -2.973 -4.310 1.00 0.00 O ATOM 60 CB ASN A 343 -1.925 -4.110 -3.991 1.00 0.00 C ATOM 61 CG ASN A 343 -2.672 -2.825 -4.413 1.00 0.00 C ATOM 62 OD1 ASN A 343 -3.720 -2.440 -3.895 1.00 0.00 O ATOM 63 ND2 ASN A 343 -2.116 -2.125 -5.426 1.00 0.00 N ATOM 0 H ASN A 343 -2.450 -3.802 -1.621 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.186 -4.847 -2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.464 -4.542 -4.879 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.662 -4.829 -3.632 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -2.565 -1.274 -5.764 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -1.247 -2.448 -5.852 1.00 0.00 H new ATOM 70 N LEU A 344 0.429 -1.809 -2.433 1.00 0.00 N ATOM 71 CA LEU A 344 1.375 -0.696 -2.526 1.00 0.00 C ATOM 72 C LEU A 344 2.125 -0.453 -1.190 1.00 0.00 C ATOM 73 O LEU A 344 3.341 -0.273 -1.220 1.00 0.00 O ATOM 74 CB LEU A 344 0.788 0.584 -3.211 1.00 0.00 C ATOM 75 CG LEU A 344 -0.431 1.310 -2.572 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.565 2.741 -3.135 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.769 0.572 -2.766 1.00 0.00 C ATOM 0 H LEU A 344 -0.158 -1.714 -1.604 1.00 0.00 H new ATOM 0 HA LEU A 344 2.150 -1.004 -3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.596 1.311 -3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.507 0.310 -4.228 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.227 1.332 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.423 3.233 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.340 3.306 -2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.707 2.695 -4.215 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.570 1.140 -2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -1.977 0.470 -3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.708 -0.417 -2.311 1.00 0.00 H new ATOM 89 N LYS A 345 1.461 -0.490 0.012 1.00 0.00 N ATOM 90 CA LYS A 345 2.019 -0.401 1.386 1.00 0.00 C ATOM 91 C LYS A 345 2.938 -1.579 1.807 1.00 0.00 C ATOM 92 O LYS A 345 3.885 -1.395 2.578 1.00 0.00 O ATOM 93 CB LYS A 345 0.868 -0.251 2.453 1.00 0.00 C ATOM 94 CG LYS A 345 1.263 0.303 3.861 1.00 0.00 C ATOM 95 CD LYS A 345 0.801 -0.541 5.081 1.00 0.00 C ATOM 96 CE LYS A 345 1.864 -1.408 5.800 1.00 0.00 C ATOM 97 NZ LYS A 345 2.452 -2.418 4.914 1.00 0.00 N ATOM 0 H LYS A 345 0.446 -0.591 0.036 1.00 0.00 H new ATOM 0 HA LYS A 345 2.650 0.488 1.358 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.104 0.404 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.408 -1.229 2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.348 0.398 3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.851 1.307 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.370 0.139 5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 345 -0.001 -1.200 4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.654 -0.764 6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.407 -1.902 6.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.561 -3.313 5.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 1.829 -2.566 4.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.384 -2.092 4.586 1.00 0.00 H new ATOM 111 N ASP A 346 2.632 -2.831 1.354 1.00 0.00 N ATOM 112 CA ASP A 346 3.403 -4.075 1.535 1.00 0.00 C ATOM 113 C ASP A 346 4.241 -4.462 0.277 1.00 0.00 C ATOM 114 O ASP A 346 4.713 -5.592 0.129 1.00 0.00 O ATOM 115 CB ASP A 346 2.455 -5.215 2.079 1.00 0.00 C ATOM 116 CG ASP A 346 1.882 -4.814 3.431 1.00 0.00 C ATOM 117 OD1 ASP A 346 0.884 -4.037 3.465 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.529 -5.076 4.474 1.00 0.00 O ATOM 0 H ASP A 346 1.780 -2.996 0.818 1.00 0.00 H new ATOM 0 HA ASP A 346 4.166 -3.911 2.296 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.646 -5.395 1.371 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.011 -6.148 2.173 1.00 0.00 H new ATOM 123 N CYS A 347 4.477 -3.480 -0.651 1.00 0.00 N ATOM 124 CA CYS A 347 5.299 -3.499 -1.868 1.00 0.00 C ATOM 125 C CYS A 347 6.361 -2.375 -1.802 1.00 0.00 C ATOM 126 O CYS A 347 7.556 -2.673 -1.792 1.00 0.00 O ATOM 127 CB CYS A 347 4.423 -3.431 -3.169 1.00 0.00 C ATOM 128 SG CYS A 347 3.467 -4.966 -3.428 1.00 0.00 S ATOM 0 H CYS A 347 4.040 -2.566 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 347 5.825 -4.452 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.739 -2.585 -3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 347 5.066 -3.254 -4.031 1.00 0.00 H new ATOM 0 HG CYS A 347 2.264 -4.667 -3.820 1.00 0.00 H new ATOM 134 N GLY A 348 5.959 -1.059 -1.731 1.00 0.00 N ATOM 135 CA GLY A 348 6.860 0.102 -1.580 1.00 0.00 C ATOM 136 C GLY A 348 6.342 1.422 -2.126 1.00 0.00 C ATOM 137 O GLY A 348 6.875 1.925 -3.111 1.00 0.00 O ATOM 0 H GLY A 348 4.976 -0.790 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.080 0.231 -0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.803 -0.128 -2.075 1.00 0.00 H new ATOM 141 N LEU A 349 5.282 2.025 -1.497 1.00 0.00 N ATOM 142 CA LEU A 349 4.715 3.347 -1.836 1.00 0.00 C ATOM 143 C LEU A 349 4.360 4.170 -0.570 1.00 0.00 C ATOM 144 O LEU A 349 5.172 4.994 -0.146 1.00 0.00 O ATOM 145 CB LEU A 349 3.564 3.244 -2.911 1.00 0.00 C ATOM 146 CG LEU A 349 3.280 4.496 -3.818 1.00 0.00 C ATOM 147 CD1 LEU A 349 2.489 4.096 -5.084 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.575 5.668 -3.099 1.00 0.00 C ATOM 0 H LEU A 349 4.794 1.580 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 349 5.493 3.929 -2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 349 3.795 2.404 -3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.641 2.996 -2.387 1.00 0.00 H new ATOM 0 HG LEU A 349 4.266 4.868 -4.097 1.00 0.00 H new ATOM 0 HD11 LEU A 349 2.306 4.981 -5.694 1.00 0.00 H new ATOM 0 HD12 LEU A 349 3.066 3.372 -5.660 1.00 0.00 H new ATOM 0 HD13 LEU A 349 1.537 3.653 -4.793 1.00 0.00 H new ATOM 0 HD21 LEU A 349 2.420 6.486 -3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 349 1.612 5.333 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 349 3.195 6.013 -2.272 1.00 0.00 H new ATOM 160 N PHE A 350 3.145 3.989 0.039 1.00 0.00 N ATOM 161 CA PHE A 350 2.627 4.733 1.190 1.00 0.00 C ATOM 162 C PHE A 350 1.887 3.804 2.196 1.00 0.00 C ATOM 163 O PHE A 350 1.815 4.156 3.407 1.00 0.00 O ATOM 164 CB PHE A 350 1.692 5.949 0.771 1.00 0.00 C ATOM 165 CG PHE A 350 0.193 5.686 0.603 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.329 4.560 -0.080 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.726 6.588 1.179 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.710 4.316 -0.117 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.108 6.358 1.113 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.597 5.210 0.479 1.00 0.00 C ATOM 0 H PHE A 350 2.486 3.284 -0.290 1.00 0.00 H new ATOM 0 HA PHE A 350 3.502 5.152 1.687 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.810 6.733 1.519 1.00 0.00 H new ATOM 0 HB3 PHE A 350 2.067 6.348 -0.171 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.346 3.880 -0.579 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.359 7.472 1.680 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.087 3.432 -0.609 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.795 7.067 1.551 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.659 5.018 0.452 1.00 0.00 H new