USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 ASP N :NH3+ -134:sc= 0.0974 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.151) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.244 -4.061 4.913 1.00 99.99 N ATOM 2 CA ASP A 1 -5.228 -3.235 4.197 1.00 99.99 C ATOM 3 C ASP A 1 -5.743 -2.781 2.841 1.00 99.99 C ATOM 4 O ASP A 1 -6.076 -3.604 1.984 1.00 99.99 O ATOM 5 CB ASP A 1 -3.820 -3.935 4.142 1.00 99.99 C ATOM 6 CG ASP A 1 -3.774 -5.272 3.380 1.00 99.99 C ATOM 7 OD1 ASP A 1 -4.386 -6.261 3.866 1.00 99.99 O ATOM 8 OD2 ASP A 1 -3.119 -5.314 2.307 1.00 99.99 O ATOM 0 H1 ASP A 1 -6.318 -3.742 5.900 1.00 99.99 H new ATOM 0 H2 ASP A 1 -7.167 -3.957 4.446 1.00 99.99 H new ATOM 0 H3 ASP A 1 -5.956 -5.060 4.893 1.00 99.99 H new ATOM 0 HA ASP A 1 -5.066 -2.327 4.778 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -3.110 -3.249 3.680 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -3.479 -4.107 5.163 1.00 99.99 H new ATOM 15 N LYS A 2 -5.825 -1.429 2.652 1.00 99.99 N ATOM 16 CA LYS A 2 -6.248 -0.710 1.454 1.00 99.99 C ATOM 17 C LYS A 2 -5.177 0.344 1.154 1.00 99.99 C ATOM 18 O LYS A 2 -4.494 0.241 0.133 1.00 99.99 O ATOM 19 CB LYS A 2 -7.685 -0.070 1.540 1.00 99.99 C ATOM 20 CG LYS A 2 -8.877 -1.049 1.744 1.00 99.99 C ATOM 21 CD LYS A 2 -9.153 -2.027 0.571 1.00 99.99 C ATOM 22 CE LYS A 2 -10.306 -3.030 0.796 1.00 99.99 C ATOM 23 NZ LYS A 2 -11.637 -2.368 0.869 1.00 99.99 N ATOM 0 H LYS A 2 -5.574 -0.784 3.401 1.00 99.99 H new ATOM 0 HA LYS A 2 -6.340 -1.430 0.641 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.689 0.647 2.361 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.861 0.494 0.624 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -8.693 -1.634 2.645 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -9.778 -0.463 1.924 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -9.373 -1.442 -0.322 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -8.241 -2.589 0.367 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -10.311 -3.759 -0.014 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -10.128 -3.581 1.719 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -12.374 -3.086 1.021 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -11.645 -1.691 1.659 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -11.823 -1.864 -0.021 1.00 99.99 H new ATOM 37 N ASN A 3 -5.012 1.365 2.054 1.00 99.99 N ATOM 38 CA ASN A 3 -4.004 2.392 2.024 1.00 99.99 C ATOM 39 C ASN A 3 -2.695 1.730 2.450 1.00 99.99 C ATOM 40 O ASN A 3 -1.716 2.012 1.753 1.00 99.99 O ATOM 41 CB ASN A 3 -4.392 3.689 2.827 1.00 99.99 C ATOM 42 CG ASN A 3 -3.391 4.856 2.645 1.00 99.99 C ATOM 43 OD1 ASN A 3 -2.573 5.123 3.533 1.00 99.99 O ATOM 44 ND2 ASN A 3 -3.472 5.550 1.471 1.00 99.99 N ATOM 0 H ASN A 3 -5.635 1.468 2.855 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.892 2.794 1.017 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -5.382 4.019 2.511 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -4.461 3.443 3.887 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -2.839 6.330 1.295 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -4.166 5.288 0.771 1.00 99.99 H new ATOM 51 N PRO A 4 -2.586 0.837 3.510 1.00 99.99 N ATOM 52 CA PRO A 4 -1.294 0.219 3.930 1.00 99.99 C ATOM 53 C PRO A 4 -0.527 -0.731 2.972 1.00 99.99 C ATOM 54 O PRO A 4 0.669 -0.907 3.224 1.00 99.99 O ATOM 55 CB PRO A 4 -1.629 -0.530 5.250 1.00 99.99 C ATOM 56 CG PRO A 4 -2.762 0.286 5.873 1.00 99.99 C ATOM 57 CD PRO A 4 -3.552 0.744 4.643 1.00 99.99 C ATOM 0 HA PRO A 4 -0.583 1.043 3.990 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.939 -1.557 5.057 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.763 -0.577 5.911 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.372 -0.315 6.547 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.385 1.130 6.451 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.349 0.037 4.412 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.025 1.709 4.826 1.00 99.99 H new ATOM 65 N PHE A 5 -1.164 -1.304 1.897 1.00 99.99 N ATOM 66 CA PHE A 5 -0.466 -2.030 0.840 1.00 99.99 C ATOM 67 C PHE A 5 0.262 -1.026 -0.051 1.00 99.99 C ATOM 68 O PHE A 5 1.406 -1.278 -0.424 1.00 99.99 O ATOM 69 CB PHE A 5 -1.305 -3.128 0.075 1.00 99.99 C ATOM 70 CG PHE A 5 -2.291 -2.668 -0.995 1.00 99.99 C ATOM 71 CD1 PHE A 5 -1.825 -2.266 -2.265 1.00 99.99 C ATOM 72 CD2 PHE A 5 -3.682 -2.686 -0.768 1.00 99.99 C ATOM 73 CE1 PHE A 5 -2.710 -1.791 -3.232 1.00 99.99 C ATOM 74 CE2 PHE A 5 -4.575 -2.263 -1.760 1.00 99.99 C ATOM 75 CZ PHE A 5 -4.086 -1.777 -2.983 1.00 99.99 C ATOM 0 H PHE A 5 -2.174 -1.261 1.763 1.00 99.99 H new ATOM 0 HA PHE A 5 0.275 -2.670 1.319 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -0.602 -3.817 -0.394 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -1.862 -3.698 0.818 1.00 99.99 H new ATOM 0 HD1 PHE A 5 -0.771 -2.327 -2.490 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -4.063 -3.030 0.182 1.00 99.99 H new ATOM 0 HE1 PHE A 5 -2.331 -1.432 -4.178 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -5.640 -2.311 -1.584 1.00 99.99 H new ATOM 0 HZ PHE A 5 -4.769 -1.394 -3.727 1.00 99.99 H new ATOM 85 N LYS A 6 -0.416 0.102 -0.425 1.00 99.99 N ATOM 86 CA LYS A 6 0.058 1.173 -1.297 1.00 99.99 C ATOM 87 C LYS A 6 1.285 1.869 -0.708 1.00 99.99 C ATOM 88 O LYS A 6 2.162 2.277 -1.479 1.00 99.99 O ATOM 89 CB LYS A 6 -1.053 2.224 -1.653 1.00 99.99 C ATOM 90 CG LYS A 6 -2.255 1.655 -2.456 1.00 99.99 C ATOM 91 CD LYS A 6 -3.314 2.688 -2.921 1.00 99.99 C ATOM 92 CE LYS A 6 -4.220 3.268 -1.816 1.00 99.99 C ATOM 93 NZ LYS A 6 -5.195 4.225 -2.383 1.00 99.99 N ATOM 0 H LYS A 6 -1.364 0.278 -0.094 1.00 99.99 H new ATOM 0 HA LYS A 6 0.342 0.689 -2.232 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.427 2.663 -0.728 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.599 3.031 -2.228 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -1.868 1.141 -3.336 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.754 0.905 -1.842 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -2.797 3.513 -3.411 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -3.947 2.217 -3.673 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -4.749 2.459 -1.312 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -3.609 3.767 -1.064 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -5.794 4.603 -1.621 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -4.687 5.007 -2.843 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -5.791 3.739 -3.084 1.00 99.99 H new ATOM 107 N GLU A 7 1.362 2.010 0.655 1.00 99.99 N ATOM 108 CA GLU A 7 2.457 2.570 1.438 1.00 99.99 C ATOM 109 C GLU A 7 3.757 1.800 1.214 1.00 99.99 C ATOM 110 O GLU A 7 4.825 2.418 1.278 1.00 99.99 O ATOM 111 CB GLU A 7 2.162 2.648 2.980 1.00 99.99 C ATOM 112 CG GLU A 7 0.963 3.528 3.436 1.00 99.99 C ATOM 113 CD GLU A 7 1.109 5.002 3.042 1.00 99.99 C ATOM 114 OE1 GLU A 7 1.961 5.710 3.647 1.00 99.99 O ATOM 115 OE2 GLU A 7 0.343 5.442 2.147 1.00 99.99 O ATOM 0 H GLU A 7 0.594 1.706 1.254 1.00 99.99 H new ATOM 0 HA GLU A 7 2.564 3.592 1.076 1.00 99.99 H new ATOM 0 HB2 GLU A 7 1.992 1.634 3.342 1.00 99.99 H new ATOM 0 HB3 GLU A 7 3.059 3.018 3.476 1.00 99.99 H new ATOM 0 HG2 GLU A 7 0.045 3.132 3.002 1.00 99.99 H new ATOM 0 HG3 GLU A 7 0.860 3.457 4.519 1.00 99.99 H new ATOM 122 N LEU A 8 3.696 0.447 0.972 1.00 99.99 N ATOM 123 CA LEU A 8 4.815 -0.470 0.790 1.00 99.99 C ATOM 124 C LEU A 8 5.556 -0.102 -0.487 1.00 99.99 C ATOM 125 O LEU A 8 6.777 0.064 -0.455 1.00 99.99 O ATOM 126 CB LEU A 8 4.422 -2.002 0.778 1.00 99.99 C ATOM 127 CG LEU A 8 3.461 -2.524 1.894 1.00 99.99 C ATOM 128 CD1 LEU A 8 3.096 -4.012 1.695 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.949 -2.251 3.340 1.00 99.99 C ATOM 0 H LEU A 8 2.799 -0.034 0.900 1.00 99.99 H new ATOM 0 HA LEU A 8 5.455 -0.352 1.664 1.00 99.99 H new ATOM 0 HB2 LEU A 8 3.963 -2.221 -0.186 1.00 99.99 H new ATOM 0 HB3 LEU A 8 5.343 -2.583 0.832 1.00 99.99 H new ATOM 0 HG LEU A 8 2.554 -1.931 1.777 1.00 99.99 H new ATOM 0 HD11 LEU A 8 2.427 -4.332 2.493 1.00 99.99 H new ATOM 0 HD12 LEU A 8 2.600 -4.139 0.733 1.00 99.99 H new ATOM 0 HD13 LEU A 8 4.003 -4.615 1.718 1.00 99.99 H new ATOM 0 HD21 LEU A 8 3.222 -2.646 4.050 1.00 99.99 H new ATOM 0 HD22 LEU A 8 4.912 -2.738 3.497 1.00 99.99 H new ATOM 0 HD23 LEU A 8 4.057 -1.177 3.491 1.00 99.99 H new ATOM 141 N LYS A 9 4.798 0.025 -1.616 1.00 99.99 N ATOM 142 CA LYS A 9 5.268 0.266 -2.971 1.00 99.99 C ATOM 143 C LYS A 9 5.840 1.672 -3.058 1.00 99.99 C ATOM 144 O LYS A 9 6.934 1.833 -3.610 1.00 99.99 O ATOM 145 CB LYS A 9 4.155 0.050 -4.066 1.00 99.99 C ATOM 146 CG LYS A 9 3.702 -1.408 -4.338 1.00 99.99 C ATOM 147 CD LYS A 9 2.797 -2.062 -3.269 1.00 99.99 C ATOM 148 CE LYS A 9 2.300 -3.475 -3.635 1.00 99.99 C ATOM 149 NZ LYS A 9 1.504 -4.072 -2.537 1.00 99.99 N ATOM 0 H LYS A 9 3.781 -0.046 -1.577 1.00 99.99 H new ATOM 0 HA LYS A 9 6.042 -0.471 -3.184 1.00 99.99 H new ATOM 0 HB2 LYS A 9 3.278 0.628 -3.774 1.00 99.99 H new ATOM 0 HB3 LYS A 9 4.517 0.472 -5.004 1.00 99.99 H new ATOM 0 HG2 LYS A 9 3.173 -1.428 -5.291 1.00 99.99 H new ATOM 0 HG3 LYS A 9 4.593 -2.025 -4.454 1.00 99.99 H new ATOM 0 HD2 LYS A 9 3.346 -2.115 -2.329 1.00 99.99 H new ATOM 0 HD3 LYS A 9 1.934 -1.419 -3.098 1.00 99.99 H new ATOM 0 HE2 LYS A 9 1.694 -3.426 -4.540 1.00 99.99 H new ATOM 0 HE3 LYS A 9 3.153 -4.116 -3.857 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 0.889 -4.818 -2.920 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 2.144 -4.481 -1.827 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 0.919 -3.336 -2.092 1.00 99.99 H new ATOM 163 N GLY A 10 5.088 2.689 -2.545 1.00 99.99 N ATOM 164 CA GLY A 10 5.338 4.104 -2.665 1.00 99.99 C ATOM 165 C GLY A 10 6.582 4.504 -1.927 1.00 99.99 C ATOM 166 O GLY A 10 7.400 5.240 -2.487 1.00 99.99 O ATOM 0 H GLY A 10 4.243 2.499 -2.007 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.436 4.370 -3.718 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.486 4.660 -2.274 1.00 99.99 H new ATOM 170 N GLY A 11 6.700 4.051 -0.643 1.00 99.99 N ATOM 171 CA GLY A 11 7.710 4.440 0.312 1.00 99.99 C ATOM 172 C GLY A 11 9.008 3.820 -0.070 1.00 99.99 C ATOM 173 O GLY A 11 9.995 4.522 -0.302 1.00 99.99 O ATOM 0 H GLY A 11 6.046 3.371 -0.255 1.00 99.99 H new ATOM 0 HA2 GLY A 11 7.805 5.526 0.337 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.422 4.122 1.314 1.00 99.99 H new ATOM 177 N CYS A 12 9.017 2.458 -0.119 1.00 99.99 N ATOM 178 CA CYS A 12 10.172 1.598 -0.354 1.00 99.99 C ATOM 179 C CYS A 12 10.286 1.290 -1.867 1.00 99.99 C ATOM 180 O CYS A 12 11.316 1.704 -2.468 1.00 99.99 O ATOM 181 CB CYS A 12 10.130 0.260 0.458 1.00 99.99 C ATOM 182 SG CYS A 12 10.091 0.493 2.264 1.00 99.99 S ATOM 183 OXT CYS A 12 9.367 0.638 -2.439 1.00 99.99 O ATOM 0 H CYS A 12 8.162 1.918 0.014 1.00 99.99 H new ATOM 0 HA CYS A 12 11.048 2.144 -0.004 1.00 99.99 H new ATOM 0 HB2 CYS A 12 9.251 -0.309 0.156 1.00 99.99 H new ATOM 0 HB3 CYS A 12 11.003 -0.339 0.198 1.00 99.99 H new ATOM 0 HG CYS A 12 10.055 -0.667 2.850 1.00 99.99 H new TER 188 CYS A 12