USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 hydrogens (27 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 NoAdj-H: A 2 MK8 HN : A 2 MK8 N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 2 MK8 HEA : A 2 MK8 CE : A 6 MK8 CE :(H bumps) USER MOD NoAdj-H: A 2 MK8 HE : A 2 MK8 CE : A 6 MK8 CE :(H bumps) USER MOD NoAdj-H: A 6 MK8 HNA : A 6 MK8 N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 6 MK8 HN : A 6 MK8 N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 6 MK8 HEB : A 6 MK8 CE : A 2 MK8 CE :(H bumps) USER MOD NoAdj-H: A 6 MK8 HEA : A 6 MK8 CE : A 2 MK8 CE :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -2.55! X(o=-2.5!,f=-2.2) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.754 K(o=-0.75,f=-5.9!) USER MOD Single : A 11 SER OG : rot 106:sc= 1.21 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.757 -2.786 7.770 1.00 0.00 C HETATM 2 O ACE A 0 -3.527 -3.395 6.998 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.176 -3.521 8.956 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.088 -3.523 8.885 1.00 0.00 H new HETATM 0 H2 ACE A 0 -2.479 -3.023 9.877 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.541 -4.548 8.962 1.00 0.00 H new ATOM 7 N HIS A 1 -2.386 -1.462 7.655 1.00 0.00 N ATOM 8 CA HIS A 1 -2.862 -0.564 6.587 1.00 0.00 C ATOM 9 C HIS A 1 -1.792 -0.348 5.522 1.00 0.00 C ATOM 10 O HIS A 1 -2.134 -0.046 4.369 1.00 0.00 O ATOM 11 CB HIS A 1 -3.244 0.800 7.182 1.00 0.00 C ATOM 12 CG HIS A 1 -4.233 1.606 6.390 1.00 0.00 C ATOM 13 ND1 HIS A 1 -5.587 1.332 6.344 1.00 0.00 N ATOM 14 CD2 HIS A 1 -4.046 2.709 5.630 1.00 0.00 C ATOM 15 CE1 HIS A 1 -6.188 2.238 5.593 1.00 0.00 C ATOM 16 NE2 HIS A 1 -5.271 3.084 5.144 1.00 0.00 N ATOM 0 H HIS A 1 -1.749 -1.008 8.310 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.730 -1.034 6.125 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -3.652 0.638 8.180 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.335 1.390 7.301 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.104 3.203 5.441 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.246 2.282 5.381 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -5.449 3.884 4.536 1.00 0.00 H new HETATM 25 C MK8 A 2 0.534 -1.034 3.674 1.00 0.00 C HETATM 26 N MK8 A 2 -0.461 -0.460 5.939 1.00 0.00 N HETATM 27 O MK8 A 2 1.005 -0.627 2.587 1.00 0.00 O HETATM 28 CA MK8 A 2 0.726 -0.233 5.035 1.00 0.00 C HETATM 29 CB MK8 A 2 2.069 -0.617 5.774 1.00 0.00 C HETATM 30 CD MK8 A 2 3.079 -2.675 4.727 1.00 0.00 C HETATM 31 CE MK8 A 2 2.818 -4.161 4.362 1.00 0.00 C HETATM 32 CG MK8 A 2 2.437 -2.104 5.987 1.00 0.00 C HETATM 33 CB1 MK8 A 2 0.854 1.295 4.803 1.00 0.00 C HETATM 0 HB1B MK8 A 2 1.717 1.496 4.168 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 -0.048 1.666 4.317 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.496 -0.015 6.856 1.00 0.00 H new HETATM 0 HGA MK8 A 2 3.123 -2.199 6.828 1.00 0.00 H new HETATM 0 HG MK8 A 2 1.543 -2.675 6.239 1.00 0.00 H new HETATM 0 HEB MK8 A 2 3.176 -4.802 5.168 1.00 0.00 H new HETATM 0 HDA MK8 A 2 4.157 -2.542 4.817 1.00 0.00 H new HETATM 0 HD MK8 A 2 2.751 -2.066 3.885 1.00 0.00 H new HETATM 0 HBA MK8 A 2 2.887 -0.157 5.220 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 0.983 1.799 5.761 1.00 0.00 H new HETATM 0 HB MK8 A 2 2.045 -0.145 6.756 1.00 0.00 H new ATOM 45 N ILE A 3 -0.129 -2.240 3.824 1.00 0.00 N ATOM 46 CA ILE A 3 -0.384 -3.215 2.726 1.00 0.00 C ATOM 47 C ILE A 3 -0.962 -2.563 1.475 1.00 0.00 C ATOM 48 O ILE A 3 -0.330 -2.650 0.398 1.00 0.00 O ATOM 49 CB ILE A 3 -1.321 -4.433 3.110 1.00 0.00 C ATOM 50 CG1 ILE A 3 -1.493 -4.766 4.656 1.00 0.00 C ATOM 51 CG2 ILE A 3 -0.898 -5.670 2.314 1.00 0.00 C ATOM 52 CD1 ILE A 3 -0.242 -5.028 5.527 1.00 0.00 C ATOM 0 H ILE A 3 -0.498 -2.550 4.723 1.00 0.00 H new ATOM 0 HA ILE A 3 0.614 -3.606 2.528 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.323 -4.105 2.834 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.038 -3.938 5.109 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.132 -5.646 4.731 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.542 -6.509 2.577 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.987 -5.464 1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.137 -5.918 2.550 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.549 -5.238 6.551 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.305 -5.883 5.130 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.401 -4.148 5.514 1.00 0.00 H new ATOM 64 N LEU A 4 -2.187 -1.935 1.628 1.00 0.00 N ATOM 65 CA LEU A 4 -2.922 -1.268 0.517 1.00 0.00 C ATOM 66 C LEU A 4 -2.045 -0.207 -0.147 1.00 0.00 C ATOM 67 O LEU A 4 -2.158 0.024 -1.364 1.00 0.00 O ATOM 68 CB LEU A 4 -4.269 -0.673 1.007 1.00 0.00 C ATOM 69 CG LEU A 4 -4.230 0.382 2.125 1.00 0.00 C ATOM 70 CD1 LEU A 4 -3.883 1.764 1.593 1.00 0.00 C ATOM 71 CD2 LEU A 4 -5.569 0.420 2.822 1.00 0.00 C ATOM 0 H LEU A 4 -2.675 -1.886 2.522 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.160 -2.022 -0.233 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.770 -0.229 0.147 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.894 -1.498 1.349 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.447 0.099 2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.867 2.477 2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.902 1.735 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.631 2.071 0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.545 1.167 3.615 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.346 0.679 2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.784 -0.559 3.251 1.00 0.00 H new ATOM 83 N HIS A 5 -1.173 0.415 0.712 1.00 0.00 N ATOM 84 CA HIS A 5 -0.222 1.458 0.321 1.00 0.00 C ATOM 85 C HIS A 5 0.930 0.882 -0.505 1.00 0.00 C ATOM 86 O HIS A 5 1.370 1.531 -1.458 1.00 0.00 O ATOM 87 CB HIS A 5 0.322 2.141 1.564 1.00 0.00 C ATOM 88 CG HIS A 5 -0.207 3.519 1.766 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.147 4.592 0.975 1.00 0.00 N ATOM 90 CD2 HIS A 5 -1.080 3.996 2.683 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.482 5.666 1.402 1.00 0.00 C ATOM 92 NE2 HIS A 5 -1.234 5.331 2.435 1.00 0.00 N ATOM 0 H HIS A 5 -1.128 0.187 1.705 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.747 2.185 -0.299 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.079 1.536 2.437 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.409 2.184 1.499 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.564 3.428 3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.398 6.656 0.979 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.833 5.966 2.962 1.00 0.00 H new HETATM 101 C MK8 A 6 2.182 -1.264 -2.297 1.00 0.00 C HETATM 102 N MK8 A 6 1.431 -0.357 -0.105 1.00 0.00 N HETATM 103 O MK8 A 6 3.063 -1.448 -3.182 1.00 0.00 O HETATM 104 CA MK8 A 6 2.562 -1.077 -0.786 1.00 0.00 C HETATM 105 CB MK8 A 6 2.761 -2.516 -0.202 1.00 0.00 C HETATM 106 CD MK8 A 6 3.266 -4.082 1.729 1.00 0.00 C HETATM 107 CE MK8 A 6 2.895 -4.744 3.104 1.00 0.00 C HETATM 108 CG MK8 A 6 2.676 -2.724 1.328 1.00 0.00 C HETATM 109 CB1 MK8 A 6 3.898 -0.292 -0.614 1.00 0.00 C HETATM 0 HB1B MK8 A 6 4.706 -0.837 -1.103 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.801 0.695 -1.065 1.00 0.00 H new HETATM 0 HGA MK8 A 6 3.213 -1.925 1.838 1.00 0.00 H new HETATM 0 HG MK8 A 6 1.636 -2.665 1.650 1.00 0.00 H new HETATM 0 HE MK8 A 6 3.413 -5.698 3.200 1.00 0.00 H new HETATM 0 HDA MK8 A 6 4.351 -3.980 1.705 1.00 0.00 H new HETATM 0 HD MK8 A 6 2.995 -4.792 0.948 1.00 0.00 H new HETATM 0 HBA MK8 A 6 2.016 -3.164 -0.664 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.123 -0.185 0.447 1.00 0.00 H new HETATM 0 HB MK8 A 6 3.739 -2.871 -0.528 1.00 0.00 H new ATOM 121 N LEU A 7 0.824 -1.278 -2.549 1.00 0.00 N ATOM 122 CA LEU A 7 0.213 -1.490 -3.884 1.00 0.00 C ATOM 123 C LEU A 7 0.171 -0.198 -4.716 1.00 0.00 C ATOM 124 O LEU A 7 0.413 -0.253 -5.941 1.00 0.00 O ATOM 125 CB LEU A 7 -1.218 -2.050 -3.721 1.00 0.00 C ATOM 126 CG LEU A 7 -1.866 -2.661 -4.977 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.446 -4.113 -5.169 1.00 0.00 C ATOM 128 CD2 LEU A 7 -3.376 -2.554 -4.903 1.00 0.00 C ATOM 0 H LEU A 7 0.131 -1.140 -1.813 1.00 0.00 H new ATOM 0 HA LEU A 7 0.837 -2.206 -4.419 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.199 -2.812 -2.942 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.860 -1.245 -3.363 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.516 -2.094 -5.840 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.921 -4.514 -6.064 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.363 -4.167 -5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.753 -4.698 -4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.816 -2.991 -5.799 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.736 -3.089 -4.024 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.663 -1.505 -4.832 1.00 0.00 H new ATOM 140 N LEU A 8 -0.180 0.944 -4.020 1.00 0.00 N ATOM 141 CA LEU A 8 -0.325 2.273 -4.642 1.00 0.00 C ATOM 142 C LEU A 8 1.023 2.896 -4.946 1.00 0.00 C ATOM 143 O LEU A 8 1.160 3.595 -5.968 1.00 0.00 O ATOM 144 CB LEU A 8 -1.142 3.222 -3.729 1.00 0.00 C ATOM 145 CG LEU A 8 -2.505 2.700 -3.217 1.00 0.00 C ATOM 146 CD1 LEU A 8 -2.930 3.485 -1.991 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.609 2.787 -4.280 1.00 0.00 C ATOM 0 H LEU A 8 -0.365 0.945 -3.017 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.859 2.131 -5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.528 3.472 -2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.317 4.149 -4.274 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.369 1.647 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.891 3.112 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.182 3.368 -1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.023 4.540 -2.249 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.543 2.407 -3.866 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.742 3.826 -4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.327 2.190 -5.147 1.00 0.00 H new ATOM 159 N GLN A 9 1.997 2.631 -4.023 1.00 0.00 N ATOM 160 CA GLN A 9 3.374 3.145 -4.088 1.00 0.00 C ATOM 161 C GLN A 9 4.197 2.428 -5.155 1.00 0.00 C ATOM 162 O GLN A 9 5.003 3.083 -5.852 1.00 0.00 O ATOM 163 CB GLN A 9 4.051 3.009 -2.718 1.00 0.00 C ATOM 164 CG GLN A 9 3.361 3.802 -1.615 1.00 0.00 C ATOM 165 CD GLN A 9 4.022 3.632 -0.259 1.00 0.00 C ATOM 166 OE1 GLN A 9 4.078 2.534 0.280 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.512 4.728 0.306 1.00 0.00 N ATOM 0 H GLN A 9 1.830 2.044 -3.206 1.00 0.00 H new ATOM 0 HA GLN A 9 3.322 4.198 -4.364 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.075 1.956 -2.437 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.086 3.341 -2.799 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.359 4.859 -1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.319 3.488 -1.547 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.445 5.624 -0.177 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.956 4.674 1.223 1.00 0.00 H new ATOM 176 N ASP A 10 3.977 1.066 -5.262 1.00 0.00 N ATOM 177 CA ASP A 10 4.666 0.189 -6.231 1.00 0.00 C ATOM 178 C ASP A 10 4.182 0.494 -7.642 1.00 0.00 C ATOM 179 O ASP A 10 5.004 0.575 -8.576 1.00 0.00 O ATOM 180 CB ASP A 10 4.398 -1.276 -5.898 1.00 0.00 C ATOM 181 CG ASP A 10 5.247 -2.238 -6.722 1.00 0.00 C ATOM 182 OD1 ASP A 10 5.105 -2.249 -7.964 1.00 0.00 O ATOM 183 OD2 ASP A 10 6.063 -2.972 -6.132 1.00 0.00 O ATOM 0 H ASP A 10 3.313 0.567 -4.669 1.00 0.00 H new ATOM 0 HA ASP A 10 5.738 0.375 -6.172 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.593 -1.444 -4.839 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.344 -1.494 -6.067 1.00 0.00 H new ATOM 188 N SER A 11 2.826 0.676 -7.754 1.00 0.00 N ATOM 189 CA SER A 11 2.126 0.992 -9.015 1.00 0.00 C ATOM 190 C SER A 11 2.603 2.321 -9.589 1.00 0.00 C ATOM 191 O SER A 11 2.503 2.555 -10.790 1.00 0.00 O ATOM 192 CB SER A 11 0.608 1.028 -8.790 1.00 0.00 C ATOM 193 OG SER A 11 0.115 -0.259 -8.496 1.00 0.00 O ATOM 0 H SER A 11 2.196 0.604 -6.955 1.00 0.00 H new ATOM 0 HA SER A 11 2.359 0.207 -9.734 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.373 1.708 -7.971 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.113 1.417 -9.680 1.00 0.00 H new ATOM 0 HG SER A 11 -0.106 -0.315 -7.543 1.00 0.00 H new HETATM 199 N NH2 A 12 2.949 3.251 -8.709 1.00 0.00 N TER 202 NH2 A 12