USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 SER N :NH3+ 141:sc= 0.188 (180deg=0.0298) USER MOD Single : A 1 SER OG : rot 180:sc= 0.138 USER MOD Single : A 7 GLN : amide:sc= -0.0743 X(o=-0.074,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.904 0.370 -4.792 1.00 0.00 N ATOM 2 CA SER A 1 5.982 1.849 -4.963 1.00 0.00 C ATOM 3 C SER A 1 6.295 2.522 -3.624 1.00 0.00 C ATOM 4 O SER A 1 6.805 1.900 -2.712 1.00 0.00 O ATOM 5 CB SER A 1 4.598 2.264 -5.462 1.00 0.00 C ATOM 6 OG SER A 1 4.237 1.456 -6.573 1.00 0.00 O ATOM 0 H1 SER A 1 5.131 -0.007 -5.377 1.00 0.00 H new ATOM 0 H2 SER A 1 6.803 -0.061 -5.087 1.00 0.00 H new ATOM 0 H3 SER A 1 5.724 0.145 -3.793 1.00 0.00 H new ATOM 0 HA SER A 1 6.770 2.143 -5.656 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.863 2.154 -4.664 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.603 3.316 -5.749 1.00 0.00 H new ATOM 0 HG SER A 1 3.349 1.719 -6.894 1.00 0.00 H new ATOM 14 N VAL A 2 5.992 3.786 -3.499 1.00 0.00 N ATOM 15 CA VAL A 2 6.271 4.501 -2.219 1.00 0.00 C ATOM 16 C VAL A 2 5.461 3.876 -1.080 1.00 0.00 C ATOM 17 O VAL A 2 6.009 3.416 -0.097 1.00 0.00 O ATOM 18 CB VAL A 2 5.828 5.943 -2.461 1.00 0.00 C ATOM 19 CG1 VAL A 2 6.077 6.774 -1.201 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.628 6.532 -3.625 1.00 0.00 C ATOM 0 H VAL A 2 5.563 4.355 -4.228 1.00 0.00 H new ATOM 0 HA VAL A 2 7.322 4.442 -1.935 1.00 0.00 H new ATOM 0 HB VAL A 2 4.765 5.960 -2.702 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.761 7.802 -1.375 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.509 6.355 -0.371 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.140 6.757 -0.958 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.313 7.561 -3.799 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.690 6.514 -3.382 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.451 5.941 -4.524 1.00 0.00 H new ATOM 30 N ALA A 3 4.162 3.853 -1.208 1.00 0.00 N ATOM 31 CA ALA A 3 3.314 3.255 -0.135 1.00 0.00 C ATOM 32 C ALA A 3 3.685 1.783 0.076 1.00 0.00 C ATOM 33 O ALA A 3 3.366 1.195 1.090 1.00 0.00 O ATOM 34 CB ALA A 3 1.879 3.376 -0.647 1.00 0.00 C ATOM 0 H ALA A 3 3.650 4.222 -2.009 1.00 0.00 H new ATOM 0 HA ALA A 3 3.449 3.758 0.823 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.193 2.956 0.089 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.638 4.427 -0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.781 2.831 -1.586 1.00 0.00 H new ATOM 40 N GLY A 4 4.355 1.185 -0.875 1.00 0.00 N ATOM 41 CA GLY A 4 4.744 -0.247 -0.726 1.00 0.00 C ATOM 42 C GLY A 4 5.968 -0.350 0.184 1.00 0.00 C ATOM 43 O GLY A 4 6.139 -1.318 0.900 1.00 0.00 O ATOM 0 H GLY A 4 4.649 1.626 -1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.916 -0.818 -0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.966 -0.678 -1.702 1.00 0.00 H new ATOM 47 N ARG A 5 6.818 0.640 0.164 1.00 0.00 N ATOM 48 CA ARG A 5 8.030 0.600 1.031 1.00 0.00 C ATOM 49 C ARG A 5 7.837 1.481 2.270 1.00 0.00 C ATOM 50 O ARG A 5 8.656 1.486 3.167 1.00 0.00 O ATOM 51 CB ARG A 5 9.164 1.141 0.160 1.00 0.00 C ATOM 52 CG ARG A 5 9.610 0.059 -0.825 1.00 0.00 C ATOM 53 CD ARG A 5 11.073 0.294 -1.212 1.00 0.00 C ATOM 54 NE ARG A 5 11.029 1.345 -2.272 1.00 0.00 N ATOM 55 CZ ARG A 5 12.137 1.874 -2.735 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.301 1.491 -2.277 1.00 0.00 N ATOM 57 NH2 ARG A 5 12.076 2.791 -3.660 1.00 0.00 N ATOM 0 H ARG A 5 6.726 1.475 -0.415 1.00 0.00 H new ATOM 0 HA ARG A 5 8.238 -0.407 1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.830 2.026 -0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.003 1.447 0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.495 -0.927 -0.375 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.980 0.079 -1.714 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.660 0.623 -0.354 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.535 -0.621 -1.583 1.00 0.00 H new ATOM 0 HE ARG A 5 10.129 1.655 -2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.354 0.775 -1.553 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.156 1.909 -2.644 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.171 3.093 -4.020 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.934 3.206 -4.024 1.00 0.00 H new ATOM 71 N ALA A 6 6.756 2.221 2.332 1.00 0.00 N ATOM 72 CA ALA A 6 6.514 3.093 3.524 1.00 0.00 C ATOM 73 C ALA A 6 6.634 2.261 4.803 1.00 0.00 C ATOM 74 O ALA A 6 7.053 2.743 5.836 1.00 0.00 O ATOM 75 CB ALA A 6 5.087 3.615 3.354 1.00 0.00 C ATOM 0 H ALA A 6 6.034 2.259 1.612 1.00 0.00 H new ATOM 0 HA ALA A 6 7.234 3.908 3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.835 4.264 4.192 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.014 4.178 2.424 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.393 2.775 3.325 1.00 0.00 H new ATOM 81 N GLN A 7 6.280 1.007 4.727 1.00 0.00 N ATOM 82 CA GLN A 7 6.381 0.122 5.921 1.00 0.00 C ATOM 83 C GLN A 7 7.488 -0.913 5.701 1.00 0.00 C ATOM 84 O GLN A 7 8.059 -1.435 6.640 1.00 0.00 O ATOM 85 CB GLN A 7 5.017 -0.563 6.026 1.00 0.00 C ATOM 86 CG GLN A 7 4.845 -1.146 7.431 1.00 0.00 C ATOM 87 CD GLN A 7 4.230 -0.090 8.350 1.00 0.00 C ATOM 88 OE1 GLN A 7 4.848 0.334 9.306 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.029 0.355 8.101 1.00 0.00 N ATOM 0 H GLN A 7 5.923 0.556 3.885 1.00 0.00 H new ATOM 0 HA GLN A 7 6.626 0.671 6.830 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.222 0.153 5.818 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.937 -1.354 5.280 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.206 -2.028 7.394 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.810 -1.467 7.823 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.510 -0.001 7.298 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.610 1.059 8.709 1.00 0.00 H new ATOM 98 N GLY A 8 7.796 -1.209 4.465 1.00 0.00 N ATOM 99 CA GLY A 8 8.867 -2.206 4.177 1.00 0.00 C ATOM 100 C GLY A 8 8.231 -3.546 3.808 1.00 0.00 C ATOM 101 O GLY A 8 8.590 -4.581 4.334 1.00 0.00 O ATOM 0 H GLY A 8 7.351 -0.802 3.642 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.497 -1.853 3.360 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.511 -2.325 5.048 1.00 0.00 H new ATOM 105 N MET A 9 7.286 -3.534 2.905 1.00 0.00 N ATOM 106 CA MET A 9 6.622 -4.807 2.500 1.00 0.00 C ATOM 107 C MET A 9 6.397 -4.827 0.985 1.00 0.00 C ATOM 108 O MET A 9 5.454 -5.423 0.503 1.00 0.00 O ATOM 109 CB MET A 9 5.284 -4.810 3.241 1.00 0.00 C ATOM 110 CG MET A 9 5.509 -5.224 4.697 1.00 0.00 C ATOM 111 SD MET A 9 3.950 -5.813 5.403 1.00 0.00 S ATOM 112 CE MET A 9 4.151 -7.559 4.972 1.00 0.00 C ATOM 0 H MET A 9 6.946 -2.698 2.431 1.00 0.00 H new ATOM 0 HA MET A 9 7.224 -5.682 2.743 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.831 -3.820 3.199 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.590 -5.499 2.759 1.00 0.00 H new ATOM 0 HG2 MET A 9 6.264 -6.008 4.751 1.00 0.00 H new ATOM 0 HG3 MET A 9 5.885 -4.379 5.273 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.285 -8.122 5.320 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.238 -7.659 3.890 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.052 -7.949 5.446 1.00 0.00 H new HETATM 122 N NH2 A 10 7.232 -4.194 0.208 1.00 0.00 N TER 125 NH2 A 10