USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 59 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+ -110:sc= -2.53! (180deg=-8.53!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.42) USER MOD Single : A 9 SER OG : rot 18:sc= -2.43! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.723 0.618 1.952 1.00 0.00 N ATOM 2 CA ASP A 1 -4.067 -0.483 1.269 1.00 0.00 C ATOM 3 C ASP A 1 -4.286 -0.347 -0.239 1.00 0.00 C ATOM 4 O ASP A 1 -5.209 0.341 -0.676 1.00 0.00 O ATOM 5 CB ASP A 1 -4.646 -1.828 1.710 1.00 0.00 C ATOM 6 CG ASP A 1 -6.077 -1.771 2.249 1.00 0.00 C ATOM 7 OD1 ASP A 1 -6.370 -0.798 2.978 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.845 -2.701 1.922 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.005 1.261 2.343 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.322 1.137 1.278 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.312 0.246 2.724 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.006 -0.448 1.516 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.620 -2.513 0.863 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.000 -2.249 2.480 1.00 0.00 H new ATOM 12 N LYS A 2 -3.422 -1.011 -0.994 1.00 0.00 N ATOM 13 CA LYS A 2 -3.509 -0.971 -2.443 1.00 0.00 C ATOM 14 C LYS A 2 -3.333 0.472 -2.921 1.00 0.00 C ATOM 15 O LYS A 2 -3.150 0.716 -4.113 1.00 0.00 O ATOM 16 CB LYS A 2 -4.810 -1.622 -2.919 1.00 0.00 C ATOM 17 CG LYS A 2 -4.526 -2.753 -3.911 1.00 0.00 C ATOM 18 CD LYS A 2 -5.562 -3.871 -3.777 1.00 0.00 C ATOM 19 CE LYS A 2 -5.505 -4.508 -2.387 1.00 0.00 C ATOM 20 NZ LYS A 2 -6.181 -5.824 -2.393 1.00 0.00 N ATOM 0 H LYS A 2 -2.658 -1.580 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.704 -1.555 -2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.359 -2.014 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.445 -0.872 -3.389 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.538 -2.361 -4.928 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.528 -3.154 -3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.560 -3.471 -3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.382 -4.631 -4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.467 -4.627 -2.077 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.981 -3.851 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.133 -6.243 -1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.176 -5.702 -2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.709 -6.454 -3.073 1.00 0.00 H new ATOM 30 N ASN A 3 -3.392 1.389 -1.967 1.00 0.00 N ATOM 31 CA ASN A 3 -3.242 2.800 -2.276 1.00 0.00 C ATOM 32 C ASN A 3 -3.344 3.615 -0.985 1.00 0.00 C ATOM 33 O ASN A 3 -2.805 4.718 -0.898 1.00 0.00 O ATOM 34 CB ASN A 3 -4.344 3.279 -3.224 1.00 0.00 C ATOM 35 CG ASN A 3 -4.493 4.800 -3.169 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.559 5.550 -3.401 1.00 0.00 O ATOM 37 ND2 ASN A 3 -5.717 5.212 -2.849 1.00 0.00 N ATOM 0 H ASN A 3 -3.542 1.182 -0.979 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.271 2.937 -2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.112 2.970 -4.243 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.289 2.808 -2.956 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.919 6.210 -2.786 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.453 4.530 -2.667 1.00 0.00 H new ATOM 43 N GLY A 4 -4.038 3.040 -0.014 1.00 0.00 N ATOM 44 CA GLY A 4 -4.216 3.698 1.269 1.00 0.00 C ATOM 45 C GLY A 4 -2.872 4.143 1.850 1.00 0.00 C ATOM 46 O GLY A 4 -2.818 5.057 2.670 1.00 0.00 O ATOM 0 H GLY A 4 -4.484 2.126 -0.090 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.869 4.563 1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.710 3.019 1.964 1.00 0.00 H new ATOM 50 N ASP A 5 -1.820 3.475 1.400 1.00 0.00 N ATOM 51 CA ASP A 5 -0.479 3.790 1.864 1.00 0.00 C ATOM 52 C ASP A 5 0.410 4.108 0.661 1.00 0.00 C ATOM 53 O ASP A 5 1.213 5.039 0.708 1.00 0.00 O ATOM 54 CB ASP A 5 0.138 2.605 2.610 1.00 0.00 C ATOM 55 CG ASP A 5 1.562 2.833 3.120 1.00 0.00 C ATOM 56 OD1 ASP A 5 2.143 3.873 2.737 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.039 1.962 3.879 1.00 0.00 O ATOM 0 H ASP A 5 -1.869 2.717 0.719 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.547 4.644 2.538 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.500 2.357 3.458 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.140 1.739 1.948 1.00 0.00 H new ATOM 61 N GLY A 6 0.238 3.317 -0.387 1.00 0.00 N ATOM 62 CA GLY A 6 1.017 3.503 -1.601 1.00 0.00 C ATOM 63 C GLY A 6 0.981 2.245 -2.472 1.00 0.00 C ATOM 64 O GLY A 6 1.820 1.359 -2.324 1.00 0.00 O ATOM 0 H GLY A 6 -0.429 2.546 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.625 4.351 -2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.049 3.742 -1.343 1.00 0.00 H new ATOM 68 N GLU A 7 0.000 2.209 -3.362 1.00 0.00 N ATOM 69 CA GLU A 7 -0.156 1.076 -4.258 1.00 0.00 C ATOM 70 C GLU A 7 -0.176 -0.231 -3.462 1.00 0.00 C ATOM 71 O GLU A 7 0.424 -1.223 -3.875 1.00 0.00 O ATOM 72 CB GLU A 7 0.950 1.056 -5.316 1.00 0.00 C ATOM 73 CG GLU A 7 0.909 2.321 -6.175 1.00 0.00 C ATOM 74 CD GLU A 7 -0.534 2.758 -6.440 1.00 0.00 C ATOM 75 OE1 GLU A 7 -1.234 2.003 -7.149 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.903 3.836 -5.927 1.00 0.00 O ATOM 0 H GLU A 7 -0.695 2.946 -3.482 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.109 1.178 -4.778 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.922 0.974 -4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.835 0.177 -5.951 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.449 3.123 -5.673 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.417 2.138 -7.122 1.00 0.00 H new ATOM 81 N VAL A 8 -0.872 -0.189 -2.335 1.00 0.00 N ATOM 82 CA VAL A 8 -0.978 -1.357 -1.478 1.00 0.00 C ATOM 83 C VAL A 8 0.098 -1.287 -0.392 1.00 0.00 C ATOM 84 O VAL A 8 0.232 -2.207 0.414 1.00 0.00 O ATOM 85 CB VAL A 8 -0.896 -2.633 -2.319 1.00 0.00 C ATOM 86 CG1 VAL A 8 0.558 -3.064 -2.521 1.00 0.00 C ATOM 87 CG2 VAL A 8 -1.719 -3.759 -1.689 1.00 0.00 C ATOM 0 H VAL A 8 -1.368 0.635 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.946 -1.376 -0.977 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.320 -2.416 -3.299 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.588 -3.973 -3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.104 -2.272 -3.033 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.019 -3.254 -1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.644 -4.654 -2.306 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.338 -3.974 -0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.763 -3.452 -1.621 1.00 0.00 H new ATOM 97 N SER A 9 0.837 -0.187 -0.407 1.00 0.00 N ATOM 98 CA SER A 9 1.897 0.014 0.566 1.00 0.00 C ATOM 99 C SER A 9 1.525 -0.655 1.892 1.00 0.00 C ATOM 100 O SER A 9 2.340 -1.359 2.486 1.00 0.00 O ATOM 101 CB SER A 9 2.169 1.504 0.784 1.00 0.00 C ATOM 102 OG SER A 9 2.853 2.088 -0.321 1.00 0.00 O ATOM 0 H SER A 9 0.723 0.574 -1.077 1.00 0.00 H new ATOM 0 HA SER A 9 2.808 -0.442 0.178 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.225 2.026 0.943 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.762 1.636 1.689 1.00 0.00 H new ATOM 0 HG SER A 9 2.758 1.510 -1.107 1.00 0.00 H new ATOM 107 N PHE A 10 0.293 -0.413 2.316 1.00 0.00 N ATOM 108 CA PHE A 10 -0.197 -0.984 3.558 1.00 0.00 C ATOM 109 C PHE A 10 -0.388 -2.496 3.430 1.00 0.00 C ATOM 110 O PHE A 10 0.109 -3.261 4.255 1.00 0.00 O ATOM 111 CB PHE A 10 -1.551 -0.333 3.847 1.00 0.00 C ATOM 112 CG PHE A 10 -2.546 -1.254 4.556 1.00 0.00 C ATOM 113 CD1 PHE A 10 -2.099 -2.186 5.439 1.00 0.00 C ATOM 114 CD2 PHE A 10 -3.877 -1.138 4.304 1.00 0.00 C ATOM 115 CE1 PHE A 10 -3.022 -3.042 6.097 1.00 0.00 C ATOM 116 CE2 PHE A 10 -4.800 -1.993 4.963 1.00 0.00 C ATOM 117 CZ PHE A 10 -4.353 -2.927 5.845 1.00 0.00 C ATOM 0 H PHE A 10 -0.380 0.171 1.821 1.00 0.00 H new ATOM 0 HA PHE A 10 0.520 -0.803 4.358 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.392 0.554 4.460 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.989 0.003 2.907 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.042 -2.276 5.640 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.232 -0.397 3.604 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.667 -3.784 6.797 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.857 -1.901 4.764 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.055 -3.577 6.345 1.00 0.00 H new ATOM 126 N GLU A 11 -1.111 -2.882 2.388 1.00 0.00 N ATOM 127 CA GLU A 11 -1.374 -4.289 2.141 1.00 0.00 C ATOM 128 C GLU A 11 -0.272 -4.890 1.266 1.00 0.00 C ATOM 129 O GLU A 11 -0.366 -6.043 0.848 1.00 0.00 O ATOM 130 CB GLU A 11 -2.750 -4.485 1.500 1.00 0.00 C ATOM 131 CG GLU A 11 -3.813 -4.773 2.562 1.00 0.00 C ATOM 132 CD GLU A 11 -3.403 -5.954 3.444 1.00 0.00 C ATOM 133 OE1 GLU A 11 -2.640 -6.803 2.934 1.00 0.00 O ATOM 134 OE2 GLU A 11 -3.861 -5.981 4.606 1.00 0.00 O ATOM 0 H GLU A 11 -1.522 -2.245 1.706 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.377 -4.811 3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.024 -3.592 0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.709 -5.309 0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.963 -3.888 3.180 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.766 -4.989 2.078 1.00 0.00 H new ATOM 139 N GLU A 12 0.748 -4.082 1.017 1.00 0.00 N ATOM 140 CA GLU A 12 1.867 -4.520 0.201 1.00 0.00 C ATOM 141 C GLU A 12 2.929 -5.192 1.072 1.00 0.00 C ATOM 142 O GLU A 12 2.707 -5.424 2.260 1.00 0.00 O ATOM 143 CB GLU A 12 2.462 -3.349 -0.585 1.00 0.00 C ATOM 144 CG GLU A 12 3.169 -3.841 -1.851 1.00 0.00 C ATOM 145 CD GLU A 12 3.675 -5.273 -1.674 1.00 0.00 C ATOM 146 OE1 GLU A 12 4.684 -5.434 -0.953 1.00 0.00 O ATOM 147 OE2 GLU A 12 3.043 -6.177 -2.263 1.00 0.00 O ATOM 0 H GLU A 12 0.823 -3.127 1.366 1.00 0.00 H new ATOM 0 HA GLU A 12 1.502 -5.252 -0.520 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.672 -2.648 -0.854 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.169 -2.806 0.043 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.482 -3.796 -2.696 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.005 -3.182 -2.084 1.00 0.00 H new TER 152 GLU A 12