USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 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+ -122:sc= 0.181 (180deg=-0.639) USER MOD Single : A 2 LYS NZ :NH3+ -112:sc= -1.99 (180deg=-4.73!) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.676 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.828 2.723 5.954 1.00 0.00 N ATOM 2 CA ASP A 1 -3.902 2.706 4.976 1.00 0.00 C ATOM 3 C ASP A 1 -3.524 1.770 3.826 1.00 0.00 C ATOM 4 O ASP A 1 -2.499 1.093 3.884 1.00 0.00 O ATOM 5 CB ASP A 1 -4.139 4.100 4.392 1.00 0.00 C ATOM 6 CG ASP A 1 -3.103 4.555 3.363 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.994 3.869 2.325 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.442 5.581 3.639 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.197 2.426 6.880 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.076 2.070 5.655 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.441 3.686 6.028 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.808 2.367 5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.124 4.120 3.926 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.158 4.821 5.209 1.00 0.00 H new ATOM 12 N LYS A 2 -4.370 1.764 2.807 1.00 0.00 N ATOM 13 CA LYS A 2 -4.137 0.924 1.645 1.00 0.00 C ATOM 14 C LYS A 2 -4.238 1.774 0.377 1.00 0.00 C ATOM 15 O LYS A 2 -5.256 2.423 0.139 1.00 0.00 O ATOM 16 CB LYS A 2 -5.083 -0.279 1.655 1.00 0.00 C ATOM 17 CG LYS A 2 -5.138 -0.946 0.279 1.00 0.00 C ATOM 18 CD LYS A 2 -5.315 -2.460 0.409 1.00 0.00 C ATOM 19 CE LYS A 2 -6.267 -2.803 1.558 1.00 0.00 C ATOM 20 NZ LYS A 2 -7.436 -1.896 1.551 1.00 0.00 N ATOM 0 H LYS A 2 -5.219 2.328 2.762 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.129 0.509 1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.750 -1.002 2.400 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.083 0.043 1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.963 -0.528 -0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.222 -0.729 -0.271 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.705 -2.866 -0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.347 -2.930 0.581 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.601 -3.837 1.465 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.742 -2.722 2.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.400 -1.277 2.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.420 -1.315 0.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.311 -2.457 1.574 1.00 0.00 H new ATOM 30 N ASN A 3 -3.168 1.744 -0.404 1.00 0.00 N ATOM 31 CA ASN A 3 -3.123 2.505 -1.641 1.00 0.00 C ATOM 32 C ASN A 3 -2.479 1.651 -2.736 1.00 0.00 C ATOM 33 O ASN A 3 -3.108 1.360 -3.752 1.00 0.00 O ATOM 34 CB ASN A 3 -2.284 3.773 -1.477 1.00 0.00 C ATOM 35 CG ASN A 3 -3.137 5.025 -1.692 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.869 5.465 -0.821 1.00 0.00 O ATOM 37 ND2 ASN A 3 -3.002 5.573 -2.896 1.00 0.00 N ATOM 0 H ASN A 3 -2.326 1.205 -0.204 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.144 2.780 -1.906 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.843 3.795 -0.480 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.460 3.763 -2.190 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.529 6.413 -3.136 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.371 5.154 -3.579 1.00 0.00 H new ATOM 43 N GLY A 4 -1.234 1.272 -2.491 1.00 0.00 N ATOM 44 CA GLY A 4 -0.498 0.457 -3.443 1.00 0.00 C ATOM 45 C GLY A 4 0.990 0.817 -3.439 1.00 0.00 C ATOM 46 O GLY A 4 1.840 -0.042 -3.665 1.00 0.00 O ATOM 0 H GLY A 4 -0.716 1.514 -1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.621 -0.597 -3.196 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.908 0.600 -4.443 1.00 0.00 H new ATOM 50 N ASP A 5 1.258 2.088 -3.178 1.00 0.00 N ATOM 51 CA ASP A 5 2.627 2.571 -3.141 1.00 0.00 C ATOM 52 C ASP A 5 2.836 3.401 -1.872 1.00 0.00 C ATOM 53 O ASP A 5 3.851 3.256 -1.192 1.00 0.00 O ATOM 54 CB ASP A 5 2.928 3.465 -4.345 1.00 0.00 C ATOM 55 CG ASP A 5 2.186 4.803 -4.360 1.00 0.00 C ATOM 56 OD1 ASP A 5 0.955 4.771 -4.148 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.868 5.827 -4.581 1.00 0.00 O ATOM 0 H ASP A 5 0.550 2.798 -2.990 1.00 0.00 H new ATOM 0 HA ASP A 5 3.290 1.706 -3.159 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.000 3.661 -4.374 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.679 2.919 -5.255 1.00 0.00 H new ATOM 61 N GLY A 6 1.860 4.252 -1.592 1.00 0.00 N ATOM 62 CA GLY A 6 1.925 5.105 -0.418 1.00 0.00 C ATOM 63 C GLY A 6 2.423 4.324 0.800 1.00 0.00 C ATOM 64 O GLY A 6 3.568 4.484 1.219 1.00 0.00 O ATOM 0 H GLY A 6 1.020 4.369 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.590 5.946 -0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.939 5.520 -0.210 1.00 0.00 H new ATOM 68 N GLU A 7 1.538 3.495 1.334 1.00 0.00 N ATOM 69 CA GLU A 7 1.873 2.688 2.495 1.00 0.00 C ATOM 70 C GLU A 7 2.782 1.526 2.089 1.00 0.00 C ATOM 71 O GLU A 7 2.305 0.501 1.605 1.00 0.00 O ATOM 72 CB GLU A 7 0.610 2.179 3.192 1.00 0.00 C ATOM 73 CG GLU A 7 -0.551 3.157 3.005 1.00 0.00 C ATOM 74 CD GLU A 7 -0.081 4.605 3.167 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.294 4.955 4.306 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.108 5.327 2.147 1.00 0.00 O ATOM 0 H GLU A 7 0.589 3.365 0.984 1.00 0.00 H new ATOM 0 HA GLU A 7 2.412 3.314 3.205 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.337 1.203 2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.807 2.042 4.255 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.989 3.022 2.016 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.333 2.941 3.733 1.00 0.00 H new ATOM 81 N VAL A 8 4.075 1.724 2.302 1.00 0.00 N ATOM 82 CA VAL A 8 5.053 0.706 1.965 1.00 0.00 C ATOM 83 C VAL A 8 4.538 -0.122 0.786 1.00 0.00 C ATOM 84 O VAL A 8 4.688 -1.342 0.766 1.00 0.00 O ATOM 85 CB VAL A 8 5.371 -0.144 3.198 1.00 0.00 C ATOM 86 CG1 VAL A 8 5.994 0.709 4.305 1.00 0.00 C ATOM 87 CG2 VAL A 8 4.121 -0.868 3.701 1.00 0.00 C ATOM 0 H VAL A 8 4.467 2.575 2.704 1.00 0.00 H new ATOM 0 HA VAL A 8 5.990 1.167 1.653 1.00 0.00 H new ATOM 0 HB VAL A 8 6.101 -0.899 2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.210 0.082 5.170 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.919 1.158 3.942 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.297 1.496 4.593 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.374 -1.465 4.577 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.359 -0.136 3.968 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.738 -1.520 2.916 1.00 0.00 H new ATOM 97 N SER A 9 3.938 0.576 -0.167 1.00 0.00 N ATOM 98 CA SER A 9 3.399 -0.079 -1.348 1.00 0.00 C ATOM 99 C SER A 9 2.828 -1.447 -0.971 1.00 0.00 C ATOM 100 O SER A 9 2.417 -1.660 0.168 1.00 0.00 O ATOM 101 CB SER A 9 4.469 -0.229 -2.431 1.00 0.00 C ATOM 102 OG SER A 9 5.281 0.937 -2.545 1.00 0.00 O ATOM 0 H SER A 9 3.813 1.588 -0.146 1.00 0.00 H new ATOM 0 HA SER A 9 2.599 0.543 -1.750 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.099 -1.088 -2.202 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.990 -0.432 -3.389 1.00 0.00 H new ATOM 0 HG SER A 9 5.953 0.801 -3.246 1.00 0.00 H new ATOM 107 N PHE A 10 2.821 -2.339 -1.951 1.00 0.00 N ATOM 108 CA PHE A 10 2.307 -3.682 -1.737 1.00 0.00 C ATOM 109 C PHE A 10 0.865 -3.641 -1.227 1.00 0.00 C ATOM 110 O PHE A 10 0.491 -4.420 -0.351 1.00 0.00 O ATOM 111 CB PHE A 10 3.193 -4.335 -0.675 1.00 0.00 C ATOM 112 CG PHE A 10 3.925 -5.588 -1.160 1.00 0.00 C ATOM 113 CD1 PHE A 10 5.150 -5.476 -1.742 1.00 0.00 C ATOM 114 CD2 PHE A 10 3.353 -6.812 -1.010 1.00 0.00 C ATOM 115 CE1 PHE A 10 5.830 -6.638 -2.193 1.00 0.00 C ATOM 116 CE2 PHE A 10 4.033 -7.974 -1.461 1.00 0.00 C ATOM 117 CZ PHE A 10 5.258 -7.863 -2.043 1.00 0.00 C ATOM 0 H PHE A 10 3.163 -2.158 -2.895 1.00 0.00 H new ATOM 0 HA PHE A 10 2.317 -4.239 -2.674 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.928 -3.607 -0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.578 -4.596 0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.605 -4.504 -1.861 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.381 -6.901 -0.548 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.802 -6.549 -2.655 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.578 -8.946 -1.342 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.776 -8.747 -2.386 1.00 0.00 H new ATOM 126 N GLU A 11 0.094 -2.727 -1.798 1.00 0.00 N ATOM 127 CA GLU A 11 -1.299 -2.576 -1.413 1.00 0.00 C ATOM 128 C GLU A 11 -1.454 -2.764 0.097 1.00 0.00 C ATOM 129 O GLU A 11 -2.231 -3.607 0.545 1.00 0.00 O ATOM 130 CB GLU A 11 -2.190 -3.553 -2.182 1.00 0.00 C ATOM 131 CG GLU A 11 -2.403 -3.083 -3.623 1.00 0.00 C ATOM 132 CD GLU A 11 -2.878 -1.629 -3.659 1.00 0.00 C ATOM 133 OE1 GLU A 11 -3.601 -1.243 -2.715 1.00 0.00 O ATOM 134 OE2 GLU A 11 -2.508 -0.936 -4.632 1.00 0.00 O ATOM 0 H GLU A 11 0.408 -2.083 -2.524 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.620 -1.566 -1.669 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.734 -4.543 -2.182 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.153 -3.645 -1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.473 -3.180 -4.182 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.138 -3.722 -4.113 1.00 0.00 H new ATOM 139 N GLU A 12 -0.703 -1.966 0.842 1.00 0.00 N ATOM 140 CA GLU A 12 -0.749 -2.034 2.293 1.00 0.00 C ATOM 141 C GLU A 12 -1.917 -1.202 2.827 1.00 0.00 C ATOM 142 O GLU A 12 -2.715 -1.688 3.627 1.00 0.00 O ATOM 143 CB GLU A 12 0.576 -1.576 2.906 1.00 0.00 C ATOM 144 CG GLU A 12 1.152 -2.649 3.832 1.00 0.00 C ATOM 145 CD GLU A 12 2.456 -3.216 3.270 1.00 0.00 C ATOM 146 OE1 GLU A 12 2.615 -3.156 2.032 1.00 0.00 O ATOM 147 OE2 GLU A 12 3.267 -3.698 4.092 1.00 0.00 O ATOM 0 H GLU A 12 -0.059 -1.269 0.468 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.906 -3.073 2.583 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.290 -1.354 2.113 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.422 -0.653 3.465 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.332 -2.224 4.819 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.427 -3.453 3.959 1.00 0.00 H new TER 152 GLU A 12