USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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+ -130:sc= -0.352! (180deg=-5.17!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.295 USER MOD Single : A 8 HIS : no HD1:sc= -2.26! C(o=-2.3!,f=-4.6!) USER MOD Single : A 9 GLN :FLIP amide:sc= -1.14 F(o=-3.7!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.271 2.090 3.575 1.00 0.00 N ATOM 2 CA SER A 1 1.288 0.619 3.407 1.00 0.00 C ATOM 3 C SER A 1 2.125 0.267 2.181 1.00 0.00 C ATOM 4 O SER A 1 3.234 -0.258 2.293 1.00 0.00 O ATOM 5 CB SER A 1 -0.146 0.127 3.211 1.00 0.00 C ATOM 6 OG SER A 1 -0.849 1.080 2.412 1.00 0.00 O ATOM 0 H1 SER A 1 1.517 2.330 4.556 1.00 0.00 H new ATOM 0 H2 SER A 1 1.963 2.521 2.929 1.00 0.00 H new ATOM 0 H3 SER A 1 0.321 2.453 3.358 1.00 0.00 H new ATOM 0 HA SER A 1 1.720 0.144 4.288 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.148 -0.849 2.725 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.639 0.004 4.175 1.00 0.00 H new ATOM 0 HG SER A 1 -1.771 0.777 2.276 1.00 0.00 H new ATOM 14 N ARG A 2 1.580 0.555 1.006 1.00 0.00 N ATOM 15 CA ARG A 2 2.264 0.256 -0.245 1.00 0.00 C ATOM 16 C ARG A 2 3.616 0.949 -0.322 1.00 0.00 C ATOM 17 O ARG A 2 4.612 0.346 -0.717 1.00 0.00 O ATOM 18 CB ARG A 2 1.405 0.718 -1.430 1.00 0.00 C ATOM 19 CG ARG A 2 1.975 0.154 -2.738 1.00 0.00 C ATOM 20 CD ARG A 2 1.491 0.995 -3.911 1.00 0.00 C ATOM 21 NE ARG A 2 1.934 2.354 -3.707 1.00 0.00 N ATOM 22 CZ ARG A 2 3.201 2.690 -3.892 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.603 3.825 -3.448 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 4.021 1.884 -4.512 1.00 0.00 N ATOM 0 H ARG A 2 0.667 0.995 0.893 1.00 0.00 H new ATOM 0 HA ARG A 2 2.421 -0.822 -0.285 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.376 0.383 -1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.383 1.807 -1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.064 0.155 -2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.661 -0.882 -2.866 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.887 0.603 -4.848 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.404 0.957 -3.983 1.00 0.00 H new ATOM 0 HE ARG A 2 1.262 3.064 -3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.951 4.444 -2.966 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.574 4.108 -3.577 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.687 0.985 -4.859 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.995 2.154 -4.649 1.00 0.00 H new ATOM 38 N PHE A 3 3.636 2.228 0.019 1.00 0.00 N ATOM 39 CA PHE A 3 4.860 3.011 -0.064 1.00 0.00 C ATOM 40 C PHE A 3 5.997 2.413 0.758 1.00 0.00 C ATOM 41 O PHE A 3 7.129 2.311 0.283 1.00 0.00 O ATOM 42 CB PHE A 3 4.581 4.422 0.433 1.00 0.00 C ATOM 43 CG PHE A 3 4.199 5.250 -0.754 1.00 0.00 C ATOM 44 CD1 PHE A 3 5.179 5.633 -1.674 1.00 0.00 C ATOM 45 CD2 PHE A 3 2.864 5.593 -0.963 1.00 0.00 C ATOM 46 CE1 PHE A 3 4.823 6.353 -2.808 1.00 0.00 C ATOM 47 CE2 PHE A 3 2.507 6.325 -2.095 1.00 0.00 C ATOM 48 CZ PHE A 3 3.490 6.699 -3.017 1.00 0.00 C ATOM 0 H PHE A 3 2.823 2.744 0.354 1.00 0.00 H new ATOM 0 HA PHE A 3 5.175 3.014 -1.107 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.779 4.417 1.171 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.462 4.837 0.923 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.212 5.370 -1.504 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.109 5.293 -0.251 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.577 6.643 -3.525 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.476 6.602 -2.259 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.214 7.260 -3.897 1.00 0.00 H new ATOM 58 N GLU A 4 5.702 2.036 1.990 1.00 0.00 N ATOM 59 CA GLU A 4 6.715 1.487 2.869 1.00 0.00 C ATOM 60 C GLU A 4 7.280 0.178 2.345 1.00 0.00 C ATOM 61 O GLU A 4 8.484 -0.062 2.448 1.00 0.00 O ATOM 62 CB GLU A 4 6.121 1.276 4.257 1.00 0.00 C ATOM 63 CG GLU A 4 5.403 2.553 4.703 1.00 0.00 C ATOM 64 CD GLU A 4 3.934 2.464 4.341 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.166 2.035 5.179 1.00 0.00 O ATOM 66 OE2 GLU A 4 3.595 2.813 3.224 1.00 0.00 O1- ATOM 0 H GLU A 4 4.771 2.100 2.402 1.00 0.00 H new ATOM 0 HA GLU A 4 7.538 2.200 2.916 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.423 0.439 4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.908 1.022 4.967 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.515 2.688 5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.854 3.422 4.224 1.00 0.00 H new ATOM 73 N LEU A 5 6.426 -0.668 1.786 1.00 0.00 N ATOM 74 CA LEU A 5 6.885 -1.941 1.262 1.00 0.00 C ATOM 75 C LEU A 5 7.960 -1.693 0.219 1.00 0.00 C ATOM 76 O LEU A 5 8.874 -2.500 0.040 1.00 0.00 O ATOM 77 CB LEU A 5 5.706 -2.689 0.645 1.00 0.00 C ATOM 78 CG LEU A 5 5.094 -3.634 1.682 1.00 0.00 C ATOM 79 CD1 LEU A 5 3.652 -3.217 1.952 1.00 0.00 C ATOM 80 CD2 LEU A 5 5.117 -5.071 1.152 1.00 0.00 C ATOM 0 H LEU A 5 5.425 -0.497 1.686 1.00 0.00 H new ATOM 0 HA LEU A 5 7.304 -2.547 2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.955 -1.980 0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.037 -3.255 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 5 5.672 -3.582 2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.212 -3.887 2.690 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.634 -2.196 2.333 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.079 -3.270 1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.680 -5.739 1.894 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.540 -5.128 0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.147 -5.370 0.956 1.00 0.00 H new ATOM 92 N ILE A 6 7.846 -0.562 -0.456 1.00 0.00 N ATOM 93 CA ILE A 6 8.807 -0.188 -1.473 1.00 0.00 C ATOM 94 C ILE A 6 9.993 0.524 -0.837 1.00 0.00 C ATOM 95 O ILE A 6 11.152 0.164 -1.063 1.00 0.00 O ATOM 96 CB ILE A 6 8.154 0.738 -2.500 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.827 0.139 -2.969 1.00 0.00 C ATOM 98 CG2 ILE A 6 9.076 0.903 -3.712 1.00 0.00 C ATOM 99 CD1 ILE A 6 6.968 -1.374 -3.134 1.00 0.00 C ATOM 0 H ILE A 6 7.094 0.113 -0.316 1.00 0.00 H new ATOM 0 HA ILE A 6 9.153 -1.094 -1.971 1.00 0.00 H new ATOM 0 HB ILE A 6 7.978 1.708 -2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.042 0.363 -2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.529 0.590 -3.915 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.605 1.564 -4.440 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.025 1.333 -3.392 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.255 -0.071 -4.168 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.019 -1.794 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.740 -1.589 -3.873 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.246 -1.820 -2.179 1.00 0.00 H new ATOM 111 N VAL A 7 9.691 1.544 -0.046 1.00 0.00 N ATOM 112 CA VAL A 7 10.734 2.328 0.614 1.00 0.00 C ATOM 113 C VAL A 7 11.615 1.428 1.474 1.00 0.00 C ATOM 114 O VAL A 7 12.764 1.764 1.762 1.00 0.00 O ATOM 115 CB VAL A 7 10.102 3.428 1.481 1.00 0.00 C ATOM 116 CG1 VAL A 7 11.188 4.376 2.006 1.00 0.00 C ATOM 117 CG2 VAL A 7 9.110 4.236 0.638 1.00 0.00 C ATOM 0 H VAL A 7 8.739 1.849 0.156 1.00 0.00 H new ATOM 0 HA VAL A 7 11.354 2.793 -0.153 1.00 0.00 H new ATOM 0 HB VAL A 7 9.589 2.961 2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.729 5.151 2.619 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.902 3.814 2.607 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.706 4.837 1.165 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.661 5.016 1.253 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.634 4.692 -0.202 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.328 3.575 0.263 1.00 0.00 H new ATOM 127 N HIS A 8 11.077 0.283 1.870 1.00 0.00 N ATOM 128 CA HIS A 8 11.829 -0.656 2.695 1.00 0.00 C ATOM 129 C HIS A 8 13.216 -0.915 2.090 1.00 0.00 C ATOM 130 O HIS A 8 14.163 -1.246 2.809 1.00 0.00 O ATOM 131 CB HIS A 8 11.041 -1.970 2.830 1.00 0.00 C ATOM 132 CG HIS A 8 11.953 -3.159 2.697 1.00 0.00 C ATOM 133 ND1 HIS A 8 12.602 -3.460 1.514 1.00 0.00 N ATOM 134 CD2 HIS A 8 12.318 -4.141 3.583 1.00 0.00 C ATOM 135 CE1 HIS A 8 13.317 -4.583 1.714 1.00 0.00 C ATOM 136 NE2 HIS A 8 13.179 -5.040 2.960 1.00 0.00 N ATOM 0 H HIS A 8 10.131 -0.018 1.637 1.00 0.00 H new ATOM 0 HA HIS A 8 11.970 -0.225 3.686 1.00 0.00 H new ATOM 0 HB2 HIS A 8 10.538 -1.999 3.796 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.266 -2.014 2.065 1.00 0.00 H new ATOM 0 HD2 HIS A 8 11.987 -4.207 4.609 1.00 0.00 H new ATOM 0 HE1 HIS A 8 13.927 -5.056 0.959 1.00 0.00 H new ATOM 0 HE2 HIS A 8 13.611 -5.869 3.368 1.00 0.00 H new ATOM 144 N GLN A 9 13.335 -0.756 0.774 1.00 0.00 N ATOM 145 CA GLN A 9 14.611 -0.975 0.104 1.00 0.00 C ATOM 146 C GLN A 9 15.601 0.138 0.460 1.00 0.00 C ATOM 147 O GLN A 9 16.811 -0.020 0.277 1.00 0.00 O ATOM 148 CB GLN A 9 14.409 -1.043 -1.420 1.00 0.00 C ATOM 149 CG GLN A 9 13.884 0.302 -1.940 1.00 0.00 C ATOM 150 CD GLN A 9 14.953 1.008 -2.768 1.00 0.00 C ATOM 151 OE1 GLN A 9 16.208 0.705 -2.601 1.00 0.00 O flip ATOM 152 NE2 GLN A 9 14.635 1.870 -3.585 1.00 0.00 N flip ATOM 0 H GLN A 9 12.571 -0.479 0.157 1.00 0.00 H new ATOM 0 HA GLN A 9 15.022 -1.925 0.444 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.351 -1.289 -1.909 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.705 -1.838 -1.667 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.993 0.141 -2.547 1.00 0.00 H new ATOM 0 HG3 GLN A 9 13.589 0.933 -1.101 1.00 0.00 H new ATOM 0 HE21 GLN A 9 13.652 2.109 -3.718 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.354 2.346 -4.130 1.00 0.00 H new ATOM 161 N ARG A 10 15.080 1.258 0.969 1.00 0.00 N ATOM 162 CA ARG A 10 15.918 2.397 1.350 1.00 0.00 C ATOM 163 C ARG A 10 16.990 2.660 0.290 1.00 0.00 C ATOM 164 O ARG A 10 18.182 2.736 0.606 1.00 0.00 O ATOM 165 CB ARG A 10 16.583 2.145 2.711 1.00 0.00 C ATOM 166 CG ARG A 10 15.663 2.644 3.845 1.00 0.00 C ATOM 167 CD ARG A 10 14.750 1.513 4.335 1.00 0.00 C ATOM 168 NE ARG A 10 15.428 0.222 4.229 1.00 0.00 N ATOM 169 CZ ARG A 10 16.470 -0.086 5.001 1.00 0.00 C ATOM 170 NH1 ARG A 10 17.082 -1.229 4.847 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 16.875 0.755 5.912 1.00 0.00 N ATOM 0 H ARG A 10 14.082 1.400 1.126 1.00 0.00 H new ATOM 0 HA ARG A 10 15.277 3.276 1.426 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.784 1.081 2.836 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.543 2.659 2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.266 3.017 4.673 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.059 3.479 3.490 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.461 1.694 5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.833 1.498 3.746 1.00 0.00 H new ATOM 0 HE ARG A 10 15.095 -0.460 3.547 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.763 -1.887 4.136 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.879 -1.464 5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.394 1.647 6.033 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.672 0.521 6.504 1.00 0.00 H new HETATM 185 N NH2 A 11 16.640 2.804 -0.954 1.00 0.00 N TER 188 NH2 A 11