USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 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+ -178:sc=-0.00378 (180deg=-0.00868) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 87:sc= 0.00417 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.818 -3.545 3.327 1.00 99.99 N ATOM 2 CA ASP A 1 -5.301 -3.687 3.337 1.00 99.99 C ATOM 3 C ASP A 1 -5.889 -2.914 2.162 1.00 99.99 C ATOM 4 O ASP A 1 -6.335 -3.530 1.193 1.00 99.99 O ATOM 5 CB ASP A 1 -5.920 -3.291 4.729 1.00 99.99 C ATOM 6 CG ASP A 1 -5.422 -4.171 5.881 1.00 99.99 C ATOM 7 OD1 ASP A 1 -5.700 -5.401 5.863 1.00 99.99 O ATOM 8 OD2 ASP A 1 -4.762 -3.621 6.800 1.00 99.99 O ATOM 0 H1 ASP A 1 -3.411 -4.099 4.107 1.00 99.99 H new ATOM 0 H2 ASP A 1 -3.442 -3.893 2.422 1.00 99.99 H new ATOM 0 H3 ASP A 1 -3.564 -2.543 3.444 1.00 99.99 H new ATOM 0 HA ASP A 1 -5.567 -4.736 3.206 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -5.679 -2.250 4.944 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -7.006 -3.361 4.670 1.00 99.99 H new ATOM 15 N LYS A 2 -5.874 -1.541 2.230 1.00 99.99 N ATOM 16 CA LYS A 2 -6.271 -0.572 1.214 1.00 99.99 C ATOM 17 C LYS A 2 -5.135 0.467 1.133 1.00 99.99 C ATOM 18 O LYS A 2 -4.370 0.454 0.164 1.00 99.99 O ATOM 19 CB LYS A 2 -7.687 0.085 1.447 1.00 99.99 C ATOM 20 CG LYS A 2 -8.894 -0.877 1.299 1.00 99.99 C ATOM 21 CD LYS A 2 -10.277 -0.249 1.604 1.00 99.99 C ATOM 22 CE LYS A 2 -11.486 -1.197 1.427 1.00 99.99 C ATOM 23 NZ LYS A 2 -11.714 -1.575 0.009 1.00 99.99 N ATOM 0 H LYS A 2 -5.553 -1.072 3.077 1.00 99.99 H new ATOM 0 HA LYS A 2 -6.406 -1.085 0.262 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.709 0.518 2.447 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.809 0.907 0.741 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -8.906 -1.266 0.281 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -8.744 -1.728 1.964 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -10.272 0.120 2.630 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -10.416 0.616 0.955 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -11.325 -2.099 2.018 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -12.381 -0.715 1.819 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -12.535 -2.210 -0.053 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -11.895 -0.719 -0.554 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -10.872 -2.060 -0.361 1.00 99.99 H new ATOM 37 N ASN A 3 -5.015 1.377 2.154 1.00 99.99 N ATOM 38 CA ASN A 3 -3.989 2.381 2.290 1.00 99.99 C ATOM 39 C ASN A 3 -2.727 1.668 2.751 1.00 99.99 C ATOM 40 O ASN A 3 -1.686 2.054 2.215 1.00 99.99 O ATOM 41 CB ASN A 3 -4.363 3.589 3.220 1.00 99.99 C ATOM 42 CG ASN A 3 -5.508 4.415 2.603 1.00 99.99 C ATOM 43 OD1 ASN A 3 -5.292 5.193 1.667 1.00 99.99 O ATOM 44 ND2 ASN A 3 -6.750 4.234 3.153 1.00 99.99 N ATOM 0 H ASN A 3 -5.682 1.403 2.925 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.844 2.859 1.321 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -4.661 3.220 4.201 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -3.489 4.224 3.370 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -7.549 4.754 2.790 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -6.875 3.579 3.925 1.00 99.99 H new ATOM 51 N PRO A 4 -2.701 0.637 3.688 1.00 99.99 N ATOM 52 CA PRO A 4 -1.446 -0.027 4.148 1.00 99.99 C ATOM 53 C PRO A 4 -0.566 -0.809 3.143 1.00 99.99 C ATOM 54 O PRO A 4 0.637 -0.860 3.410 1.00 99.99 O ATOM 55 CB PRO A 4 -1.880 -0.952 5.311 1.00 99.99 C ATOM 56 CG PRO A 4 -3.088 -0.242 5.925 1.00 99.99 C ATOM 57 CD PRO A 4 -3.766 0.385 4.701 1.00 99.99 C ATOM 0 HA PRO A 4 -0.764 0.784 4.402 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -2.143 -1.947 4.952 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -1.079 -1.078 6.040 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.748 -0.939 6.441 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.788 0.512 6.653 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.529 -0.282 4.300 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.267 1.314 4.972 1.00 99.99 H new ATOM 65 N PHE A 5 -1.126 -1.380 2.033 1.00 99.99 N ATOM 66 CA PHE A 5 -0.352 -1.984 0.955 1.00 99.99 C ATOM 67 C PHE A 5 0.319 -0.883 0.127 1.00 99.99 C ATOM 68 O PHE A 5 1.461 -1.059 -0.297 1.00 99.99 O ATOM 69 CB PHE A 5 -1.112 -3.074 0.098 1.00 99.99 C ATOM 70 CG PHE A 5 -2.026 -2.573 -1.016 1.00 99.99 C ATOM 71 CD1 PHE A 5 -1.479 -2.193 -2.257 1.00 99.99 C ATOM 72 CD2 PHE A 5 -3.416 -2.456 -0.835 1.00 99.99 C ATOM 73 CE1 PHE A 5 -2.268 -1.609 -3.245 1.00 99.99 C ATOM 74 CE2 PHE A 5 -4.226 -1.924 -1.852 1.00 99.99 C ATOM 75 CZ PHE A 5 -3.648 -1.468 -3.043 1.00 99.99 C ATOM 0 H PHE A 5 -2.134 -1.423 1.881 1.00 99.99 H new ATOM 0 HA PHE A 5 0.428 -2.587 1.421 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -0.367 -3.733 -0.347 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -1.710 -3.682 0.778 1.00 99.99 H new ATOM 0 HD1 PHE A 5 -0.428 -2.357 -2.446 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.864 -2.778 0.093 1.00 99.99 H new ATOM 0 HE1 PHE A 5 -1.818 -1.266 -4.165 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -5.296 -1.867 -1.715 1.00 99.99 H new ATOM 0 HZ PHE A 5 -4.263 -1.009 -3.803 1.00 99.99 H new ATOM 85 N LYS A 6 -0.425 0.231 -0.165 1.00 99.99 N ATOM 86 CA LYS A 6 -0.106 1.312 -1.077 1.00 99.99 C ATOM 87 C LYS A 6 1.119 2.064 -0.574 1.00 99.99 C ATOM 88 O LYS A 6 1.998 2.365 -1.392 1.00 99.99 O ATOM 89 CB LYS A 6 -1.350 2.242 -1.307 1.00 99.99 C ATOM 90 CG LYS A 6 -1.273 3.235 -2.502 1.00 99.99 C ATOM 91 CD LYS A 6 -2.555 4.067 -2.716 1.00 99.99 C ATOM 92 CE LYS A 6 -2.470 5.056 -3.891 1.00 99.99 C ATOM 93 NZ LYS A 6 -3.748 5.794 -4.051 1.00 99.99 N ATOM 0 H LYS A 6 -1.330 0.380 0.282 1.00 99.99 H new ATOM 0 HA LYS A 6 0.144 0.902 -2.055 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -2.226 1.609 -1.448 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -1.516 2.818 -0.397 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -0.435 3.914 -2.343 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -1.061 2.675 -3.413 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -3.392 3.389 -2.885 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -2.773 4.621 -1.803 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -1.656 5.761 -3.721 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -2.238 4.517 -4.810 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -3.669 6.456 -4.849 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -4.518 5.119 -4.235 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -3.954 6.324 -3.180 1.00 99.99 H new ATOM 107 N GLU A 7 1.173 2.390 0.758 1.00 99.99 N ATOM 108 CA GLU A 7 2.198 3.198 1.397 1.00 99.99 C ATOM 109 C GLU A 7 3.546 2.482 1.375 1.00 99.99 C ATOM 110 O GLU A 7 4.562 3.147 1.149 1.00 99.99 O ATOM 111 CB GLU A 7 1.789 3.802 2.791 1.00 99.99 C ATOM 112 CG GLU A 7 1.442 2.862 3.984 1.00 99.99 C ATOM 113 CD GLU A 7 2.676 2.344 4.735 1.00 99.99 C ATOM 114 OE1 GLU A 7 3.453 3.182 5.268 1.00 99.99 O ATOM 115 OE2 GLU A 7 2.840 1.096 4.812 1.00 99.99 O ATOM 0 H GLU A 7 0.463 2.071 1.417 1.00 99.99 H new ATOM 0 HA GLU A 7 2.313 4.097 0.791 1.00 99.99 H new ATOM 0 HB2 GLU A 7 2.606 4.447 3.115 1.00 99.99 H new ATOM 0 HB3 GLU A 7 0.924 4.443 2.623 1.00 99.99 H new ATOM 0 HG2 GLU A 7 0.800 3.397 4.683 1.00 99.99 H new ATOM 0 HG3 GLU A 7 0.870 2.012 3.612 1.00 99.99 H new ATOM 122 N LEU A 8 3.569 1.133 1.615 1.00 99.99 N ATOM 123 CA LEU A 8 4.760 0.297 1.627 1.00 99.99 C ATOM 124 C LEU A 8 5.354 0.180 0.234 1.00 99.99 C ATOM 125 O LEU A 8 6.582 0.175 0.112 1.00 99.99 O ATOM 126 CB LEU A 8 4.623 -1.072 2.395 1.00 99.99 C ATOM 127 CG LEU A 8 3.564 -2.145 1.961 1.00 99.99 C ATOM 128 CD1 LEU A 8 3.968 -3.039 0.759 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.149 -3.043 3.160 1.00 99.99 C ATOM 0 H LEU A 8 2.718 0.605 1.809 1.00 99.99 H new ATOM 0 HA LEU A 8 5.487 0.822 2.246 1.00 99.99 H new ATOM 0 HB2 LEU A 8 5.599 -1.556 2.360 1.00 99.99 H new ATOM 0 HB3 LEU A 8 4.424 -0.832 3.439 1.00 99.99 H new ATOM 0 HG LEU A 8 2.718 -1.550 1.615 1.00 99.99 H new ATOM 0 HD11 LEU A 8 3.165 -3.744 0.544 1.00 99.99 H new ATOM 0 HD12 LEU A 8 4.146 -2.414 -0.116 1.00 99.99 H new ATOM 0 HD13 LEU A 8 4.877 -3.588 1.003 1.00 99.99 H new ATOM 0 HD21 LEU A 8 2.414 -3.777 2.828 1.00 99.99 H new ATOM 0 HD22 LEU A 8 4.027 -3.559 3.549 1.00 99.99 H new ATOM 0 HD23 LEU A 8 2.714 -2.424 3.945 1.00 99.99 H new ATOM 141 N LYS A 9 4.500 0.074 -0.826 1.00 99.99 N ATOM 142 CA LYS A 9 4.854 -0.120 -2.226 1.00 99.99 C ATOM 143 C LYS A 9 5.551 1.136 -2.737 1.00 99.99 C ATOM 144 O LYS A 9 6.624 1.031 -3.341 1.00 99.99 O ATOM 145 CB LYS A 9 3.603 -0.534 -3.079 1.00 99.99 C ATOM 146 CG LYS A 9 3.883 -1.135 -4.485 1.00 99.99 C ATOM 147 CD LYS A 9 2.625 -1.553 -5.303 1.00 99.99 C ATOM 148 CE LYS A 9 1.782 -2.728 -4.758 1.00 99.99 C ATOM 149 NZ LYS A 9 2.531 -4.013 -4.780 1.00 99.99 N ATOM 0 H LYS A 9 3.490 0.128 -0.695 1.00 99.99 H new ATOM 0 HA LYS A 9 5.553 -0.951 -2.325 1.00 99.99 H new ATOM 0 HB2 LYS A 9 3.027 -1.261 -2.507 1.00 99.99 H new ATOM 0 HB3 LYS A 9 2.971 0.345 -3.205 1.00 99.99 H new ATOM 0 HG2 LYS A 9 4.446 -0.405 -5.067 1.00 99.99 H new ATOM 0 HG3 LYS A 9 4.523 -2.009 -4.365 1.00 99.99 H new ATOM 0 HD2 LYS A 9 1.974 -0.683 -5.389 1.00 99.99 H new ATOM 0 HD3 LYS A 9 2.949 -1.810 -6.312 1.00 99.99 H new ATOM 0 HE2 LYS A 9 1.472 -2.508 -3.737 1.00 99.99 H new ATOM 0 HE3 LYS A 9 0.874 -2.828 -5.353 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 1.928 -4.773 -4.406 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 2.805 -4.238 -5.758 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 3.384 -3.927 -4.192 1.00 99.99 H new ATOM 163 N GLY A 10 4.926 2.325 -2.497 1.00 99.99 N ATOM 164 CA GLY A 10 5.371 3.639 -2.897 1.00 99.99 C ATOM 165 C GLY A 10 6.659 4.021 -2.215 1.00 99.99 C ATOM 166 O GLY A 10 7.560 4.548 -2.876 1.00 99.99 O ATOM 0 H GLY A 10 4.045 2.363 -1.985 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.510 3.663 -3.978 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.601 4.373 -2.658 1.00 99.99 H new ATOM 170 N GLY A 11 6.723 3.791 -0.870 1.00 99.99 N ATOM 171 CA GLY A 11 7.777 4.153 0.052 1.00 99.99 C ATOM 172 C GLY A 11 9.070 3.481 -0.299 1.00 99.99 C ATOM 173 O GLY A 11 10.110 4.143 -0.340 1.00 99.99 O ATOM 0 H GLY A 11 5.964 3.307 -0.391 1.00 99.99 H new ATOM 0 HA2 GLY A 11 7.914 5.234 0.043 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.486 3.877 1.065 1.00 99.99 H new ATOM 177 N CYS A 12 9.022 2.141 -0.568 1.00 99.99 N ATOM 178 CA CYS A 12 10.151 1.284 -0.926 1.00 99.99 C ATOM 179 C CYS A 12 10.528 1.498 -2.411 1.00 99.99 C ATOM 180 O CYS A 12 11.688 1.923 -2.653 1.00 99.99 O ATOM 181 CB CYS A 12 9.903 -0.229 -0.676 1.00 99.99 C ATOM 182 SG CYS A 12 9.687 -0.642 1.084 1.00 99.99 S ATOM 183 OXT CYS A 12 9.681 1.256 -3.312 1.00 99.99 O ATOM 0 H CYS A 12 8.144 1.623 -0.534 1.00 99.99 H new ATOM 0 HA CYS A 12 10.968 1.580 -0.268 1.00 99.99 H new ATOM 0 HB2 CYS A 12 9.015 -0.540 -1.227 1.00 99.99 H new ATOM 0 HB3 CYS A 12 10.742 -0.799 -1.075 1.00 99.99 H new ATOM 0 HG CYS A 12 8.438 -0.496 1.414 1.00 99.99 H new TER 188 CYS A 12