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+ -175:sc= -10.2! (180deg=-10.2!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.2) USER MOD Single : A 9 SER OG : rot 65:sc= -4.6! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.313 3.170 0.889 1.00 0.00 N ATOM 2 CA ASP A 1 -4.617 1.802 0.509 1.00 0.00 C ATOM 3 C ASP A 1 -4.478 1.655 -1.008 1.00 0.00 C ATOM 4 O ASP A 1 -5.179 2.321 -1.766 1.00 0.00 O ATOM 5 CB ASP A 1 -6.052 1.429 0.889 1.00 0.00 C ATOM 6 CG ASP A 1 -6.920 2.598 1.359 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.350 3.375 0.479 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.134 2.689 2.587 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.324 3.253 1.926 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.372 3.429 0.531 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.026 3.810 0.483 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.923 1.146 1.033 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.531 0.964 0.028 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.020 0.679 1.679 1.00 0.00 H new ATOM 12 N LYS A 2 -3.566 0.778 -1.405 1.00 0.00 N ATOM 13 CA LYS A 2 -3.326 0.536 -2.817 1.00 0.00 C ATOM 14 C LYS A 2 -2.323 1.565 -3.343 1.00 0.00 C ATOM 15 O LYS A 2 -2.275 1.832 -4.542 1.00 0.00 O ATOM 16 CB LYS A 2 -4.646 0.513 -3.589 1.00 0.00 C ATOM 17 CG LYS A 2 -4.711 -0.693 -4.529 1.00 0.00 C ATOM 18 CD LYS A 2 -6.160 -1.123 -4.769 1.00 0.00 C ATOM 19 CE LYS A 2 -6.914 -1.269 -3.446 1.00 0.00 C ATOM 20 NZ LYS A 2 -8.043 -2.215 -3.594 1.00 0.00 N ATOM 0 H LYS A 2 -2.985 0.227 -0.773 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.881 -0.448 -2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.480 0.478 -2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.751 1.433 -4.164 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.240 -0.444 -5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.148 -1.523 -4.102 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.662 -0.388 -5.399 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.178 -2.070 -5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.235 -1.623 -2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.287 -0.297 -3.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.544 -2.302 -2.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.699 -1.862 -4.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.680 -3.147 -3.880 1.00 0.00 H new ATOM 30 N ASN A 3 -1.547 2.112 -2.419 1.00 0.00 N ATOM 31 CA ASN A 3 -0.547 3.106 -2.775 1.00 0.00 C ATOM 32 C ASN A 3 -0.283 4.011 -1.570 1.00 0.00 C ATOM 33 O ASN A 3 0.768 4.646 -1.485 1.00 0.00 O ATOM 34 CB ASN A 3 -1.032 3.985 -3.929 1.00 0.00 C ATOM 35 CG ASN A 3 -0.295 5.326 -3.943 1.00 0.00 C ATOM 36 OD1 ASN A 3 0.852 5.429 -4.348 1.00 0.00 O ATOM 37 ND2 ASN A 3 -1.015 6.345 -3.482 1.00 0.00 N ATOM 0 H ASN A 3 -1.590 1.886 -1.425 1.00 0.00 H new ATOM 0 HA ASN A 3 0.359 2.581 -3.078 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.873 3.469 -4.876 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.104 4.156 -3.835 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -0.612 7.282 -3.452 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.970 6.190 -3.158 1.00 0.00 H new ATOM 43 N GLY A 4 -1.253 4.040 -0.668 1.00 0.00 N ATOM 44 CA GLY A 4 -1.138 4.857 0.528 1.00 0.00 C ATOM 45 C GLY A 4 -1.405 4.028 1.787 1.00 0.00 C ATOM 46 O GLY A 4 -1.128 4.474 2.898 1.00 0.00 O ATOM 0 H GLY A 4 -2.122 3.511 -0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.140 5.293 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.845 5.685 0.477 1.00 0.00 H new ATOM 50 N ASP A 5 -1.940 2.835 1.567 1.00 0.00 N ATOM 51 CA ASP A 5 -2.248 1.939 2.669 1.00 0.00 C ATOM 52 C ASP A 5 -3.401 1.019 2.266 1.00 0.00 C ATOM 53 O ASP A 5 -4.469 1.052 2.876 1.00 0.00 O ATOM 54 CB ASP A 5 -2.679 2.722 3.911 1.00 0.00 C ATOM 55 CG ASP A 5 -3.631 3.889 3.642 1.00 0.00 C ATOM 56 OD1 ASP A 5 -4.785 3.602 3.255 1.00 0.00 O ATOM 57 OD2 ASP A 5 -3.185 5.041 3.828 1.00 0.00 O ATOM 0 H ASP A 5 -2.168 2.469 0.643 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.350 1.365 2.898 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.159 2.034 4.607 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.788 3.107 4.407 1.00 0.00 H new ATOM 61 N GLY A 6 -3.147 0.219 1.241 1.00 0.00 N ATOM 62 CA GLY A 6 -4.152 -0.708 0.749 1.00 0.00 C ATOM 63 C GLY A 6 -3.499 -1.919 0.078 1.00 0.00 C ATOM 64 O GLY A 6 -3.757 -3.059 0.461 1.00 0.00 O ATOM 0 H GLY A 6 -2.260 0.194 0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.781 -1.040 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.803 -0.200 0.037 1.00 0.00 H new ATOM 68 N GLU A 7 -2.664 -1.630 -0.909 1.00 0.00 N ATOM 69 CA GLU A 7 -1.972 -2.680 -1.636 1.00 0.00 C ATOM 70 C GLU A 7 -0.687 -2.135 -2.262 1.00 0.00 C ATOM 71 O GLU A 7 0.204 -2.900 -2.627 1.00 0.00 O ATOM 72 CB GLU A 7 -2.879 -3.301 -2.700 1.00 0.00 C ATOM 73 CG GLU A 7 -4.354 -3.107 -2.343 1.00 0.00 C ATOM 74 CD GLU A 7 -4.832 -4.191 -1.375 1.00 0.00 C ATOM 75 OE1 GLU A 7 -4.208 -5.274 -1.384 1.00 0.00 O ATOM 76 OE2 GLU A 7 -5.811 -3.913 -0.649 1.00 0.00 O ATOM 0 H GLU A 7 -2.451 -0.683 -1.222 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.704 -3.466 -0.930 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.673 -2.847 -3.669 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.661 -4.365 -2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.497 -2.124 -1.893 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.958 -3.133 -3.250 1.00 0.00 H new ATOM 81 N VAL A 8 -0.631 -0.815 -2.367 1.00 0.00 N ATOM 82 CA VAL A 8 0.530 -0.158 -2.942 1.00 0.00 C ATOM 83 C VAL A 8 1.230 0.668 -1.862 1.00 0.00 C ATOM 84 O VAL A 8 2.178 1.398 -2.150 1.00 0.00 O ATOM 85 CB VAL A 8 0.113 0.675 -4.155 1.00 0.00 C ATOM 86 CG1 VAL A 8 1.334 1.132 -4.953 1.00 0.00 C ATOM 87 CG2 VAL A 8 -0.863 -0.100 -5.043 1.00 0.00 C ATOM 0 H VAL A 8 -1.372 -0.183 -2.063 1.00 0.00 H new ATOM 0 HA VAL A 8 1.247 -0.896 -3.302 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.400 1.565 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.009 1.722 -5.810 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.978 1.740 -4.317 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.888 0.260 -5.302 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.144 0.515 -5.898 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.387 -1.015 -5.395 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.755 -0.352 -4.469 1.00 0.00 H new ATOM 97 N SER A 9 0.736 0.527 -0.640 1.00 0.00 N ATOM 98 CA SER A 9 1.304 1.252 0.484 1.00 0.00 C ATOM 99 C SER A 9 1.292 0.369 1.735 1.00 0.00 C ATOM 100 O SER A 9 2.345 0.066 2.293 1.00 0.00 O ATOM 101 CB SER A 9 0.538 2.551 0.744 1.00 0.00 C ATOM 102 OG SER A 9 1.320 3.702 0.436 1.00 0.00 O ATOM 0 H SER A 9 -0.051 -0.078 -0.404 1.00 0.00 H new ATOM 0 HA SER A 9 2.334 1.512 0.240 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.373 2.561 0.146 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.233 2.589 1.790 1.00 0.00 H new ATOM 0 HG SER A 9 1.508 3.722 -0.526 1.00 0.00 H new ATOM 107 N PHE A 10 0.090 -0.018 2.136 1.00 0.00 N ATOM 108 CA PHE A 10 -0.071 -0.859 3.310 1.00 0.00 C ATOM 109 C PHE A 10 0.186 -2.329 2.970 1.00 0.00 C ATOM 110 O PHE A 10 0.935 -3.010 3.671 1.00 0.00 O ATOM 111 CB PHE A 10 -1.520 -0.702 3.776 1.00 0.00 C ATOM 112 CG PHE A 10 -2.414 -1.897 3.440 1.00 0.00 C ATOM 113 CD1 PHE A 10 -1.925 -3.162 3.541 1.00 0.00 C ATOM 114 CD2 PHE A 10 -3.698 -1.694 3.042 1.00 0.00 C ATOM 115 CE1 PHE A 10 -2.756 -4.271 3.229 1.00 0.00 C ATOM 116 CE2 PHE A 10 -4.529 -2.803 2.730 1.00 0.00 C ATOM 117 CZ PHE A 10 -4.040 -4.068 2.830 1.00 0.00 C ATOM 0 H PHE A 10 -0.781 0.235 1.669 1.00 0.00 H new ATOM 0 HA PHE A 10 0.640 -0.562 4.081 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.529 -0.546 4.855 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.942 0.194 3.321 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.905 -3.323 3.858 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.086 -0.689 2.963 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.368 -5.276 3.309 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.549 -2.642 2.413 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.671 -4.911 2.593 1.00 0.00 H new ATOM 126 N GLU A 11 -0.446 -2.775 1.896 1.00 0.00 N ATOM 127 CA GLU A 11 -0.296 -4.151 1.455 1.00 0.00 C ATOM 128 C GLU A 11 0.945 -4.292 0.570 1.00 0.00 C ATOM 129 O GLU A 11 1.329 -5.401 0.204 1.00 0.00 O ATOM 130 CB GLU A 11 -1.548 -4.633 0.721 1.00 0.00 C ATOM 131 CG GLU A 11 -1.179 -5.426 -0.533 1.00 0.00 C ATOM 132 CD GLU A 11 -0.746 -6.849 -0.176 1.00 0.00 C ATOM 133 OE1 GLU A 11 -1.361 -7.412 0.756 1.00 0.00 O ATOM 134 OE2 GLU A 11 0.189 -7.342 -0.844 1.00 0.00 O ATOM 0 H GLU A 11 -1.064 -2.207 1.317 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.166 -4.781 2.335 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.146 -5.256 1.386 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.164 -3.777 0.446 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.033 -5.461 -1.209 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.373 -4.919 -1.064 1.00 0.00 H new ATOM 139 N GLU A 12 1.538 -3.150 0.252 1.00 0.00 N ATOM 140 CA GLU A 12 2.727 -3.133 -0.583 1.00 0.00 C ATOM 141 C GLU A 12 3.944 -2.692 0.235 1.00 0.00 C ATOM 142 O GLU A 12 4.347 -3.379 1.173 1.00 0.00 O ATOM 143 CB GLU A 12 2.529 -2.227 -1.800 1.00 0.00 C ATOM 144 CG GLU A 12 2.661 -3.022 -3.102 1.00 0.00 C ATOM 145 CD GLU A 12 4.095 -3.517 -3.299 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.009 -2.814 -2.816 1.00 0.00 O ATOM 147 OE2 GLU A 12 4.244 -4.586 -3.929 1.00 0.00 O ATOM 0 H GLU A 12 1.217 -2.231 0.557 1.00 0.00 H new ATOM 0 HA GLU A 12 2.905 -4.144 -0.948 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.546 -1.759 -1.753 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.266 -1.424 -1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.978 -3.872 -3.084 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.369 -2.396 -3.946 1.00 0.00 H new