USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 Set 1.1: A 1 ILE N :NH3+ -143:sc= -1.88! (180deg=-0.642) USER MOD Set 1.2: A 4 ASN : amide:sc= -2.31! K(o=-4.2!,f=-0.054) USER MOD Single : A 6 LYS NZ :NH3+ -147:sc= -0.252 (180deg=-1.14) USER MOD Single : A 8 SER OG : rot -63:sc= 1.76 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.905 6.662 -3.495 1.00 0.00 N ATOM 2 CA ILE A 1 3.034 5.878 -2.921 1.00 0.00 C ATOM 3 C ILE A 1 2.489 4.951 -1.829 1.00 0.00 C ATOM 4 O ILE A 1 2.031 3.852 -2.090 1.00 0.00 O ATOM 5 CB ILE A 1 4.064 6.853 -2.332 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.578 7.762 -3.462 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.248 6.091 -1.717 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.710 8.649 -2.935 1.00 0.00 C ATOM 0 H1 ILE A 1 2.050 6.782 -4.518 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.012 6.156 -3.329 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.864 7.596 -3.039 1.00 0.00 H new ATOM 0 HA ILE A 1 3.514 5.275 -3.692 1.00 0.00 H new ATOM 0 HB ILE A 1 3.590 7.443 -1.548 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.935 7.157 -4.295 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.765 8.381 -3.843 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.965 6.802 -1.306 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.887 5.439 -0.922 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.733 5.490 -2.486 1.00 0.00 H new ATOM 0 HD11 ILE A 1 6.072 9.292 -3.737 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.338 9.265 -2.116 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.526 8.022 -2.576 1.00 0.00 H new ATOM 22 N ARG A 2 2.514 5.403 -0.603 1.00 0.00 N ATOM 23 CA ARG A 2 1.976 4.566 0.501 1.00 0.00 C ATOM 24 C ARG A 2 0.486 4.355 0.247 1.00 0.00 C ATOM 25 O ARG A 2 -0.132 3.461 0.791 1.00 0.00 O ATOM 26 CB ARG A 2 2.169 5.280 1.850 1.00 0.00 C ATOM 27 CG ARG A 2 3.661 5.278 2.271 1.00 0.00 C ATOM 28 CD ARG A 2 4.357 6.558 1.787 1.00 0.00 C ATOM 29 NE ARG A 2 5.829 6.419 1.980 1.00 0.00 N ATOM 30 CZ ARG A 2 6.646 7.265 1.410 1.00 0.00 C ATOM 31 NH1 ARG A 2 6.175 8.253 0.700 1.00 0.00 N ATOM 32 NH2 ARG A 2 7.934 7.124 1.557 1.00 0.00 N ATOM 0 H ARG A 2 2.883 6.312 -0.322 1.00 0.00 H new ATOM 0 HA ARG A 2 2.501 3.611 0.536 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.809 6.306 1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.571 4.786 2.616 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.739 5.202 3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.162 4.404 1.854 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.131 6.734 0.735 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.985 7.420 2.341 1.00 0.00 H new ATOM 0 HE ARG A 2 6.198 5.663 2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.167 8.366 0.589 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.814 8.912 0.256 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.302 6.354 2.116 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.573 7.783 1.113 1.00 0.00 H new ATOM 46 N GLU A 3 -0.093 5.172 -0.595 1.00 0.00 N ATOM 47 CA GLU A 3 -1.540 5.024 -0.908 1.00 0.00 C ATOM 48 C GLU A 3 -1.696 3.978 -2.012 1.00 0.00 C ATOM 49 O GLU A 3 -2.728 3.347 -2.141 1.00 0.00 O ATOM 50 CB GLU A 3 -2.118 6.365 -1.365 1.00 0.00 C ATOM 51 CG GLU A 3 -3.642 6.263 -1.470 1.00 0.00 C ATOM 52 CD GLU A 3 -4.212 7.602 -1.942 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.432 8.438 -2.369 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.418 7.769 -1.869 1.00 0.00 O ATOM 0 H GLU A 3 0.378 5.936 -1.079 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.081 4.704 -0.018 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.844 7.149 -0.659 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.695 6.644 -2.330 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.917 5.472 -2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.067 5.996 -0.502 1.00 0.00 H new ATOM 61 N ASN A 4 -0.667 3.749 -2.785 1.00 0.00 N ATOM 62 CA ASN A 4 -0.767 2.704 -3.837 1.00 0.00 C ATOM 63 C ASN A 4 -0.843 1.355 -3.124 1.00 0.00 C ATOM 64 O ASN A 4 -1.710 0.541 -3.389 1.00 0.00 O ATOM 65 CB ASN A 4 0.471 2.751 -4.749 1.00 0.00 C ATOM 66 CG ASN A 4 0.265 3.787 -5.858 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.259 3.473 -6.910 1.00 0.00 O ATOM 68 ND2 ASN A 4 0.658 5.017 -5.668 1.00 0.00 N ATOM 0 H ASN A 4 0.228 4.236 -2.732 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.647 2.864 -4.460 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.355 3.004 -4.163 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.648 1.768 -5.186 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.526 5.714 -6.401 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.097 5.282 -4.786 1.00 0.00 H new ATOM 75 N LEU A 5 0.049 1.120 -2.200 1.00 0.00 N ATOM 76 CA LEU A 5 0.012 -0.165 -1.452 1.00 0.00 C ATOM 77 C LEU A 5 -1.311 -0.244 -0.691 1.00 0.00 C ATOM 78 O LEU A 5 -1.974 -1.263 -0.672 1.00 0.00 O ATOM 79 CB LEU A 5 1.172 -0.220 -0.451 1.00 0.00 C ATOM 80 CG LEU A 5 2.513 -0.033 -1.179 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.589 0.374 -0.168 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.933 -1.344 -1.857 1.00 0.00 C ATOM 0 H LEU A 5 0.797 1.760 -1.933 1.00 0.00 H new ATOM 0 HA LEU A 5 0.102 -0.999 -2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.048 0.557 0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.165 -1.176 0.073 1.00 0.00 H new ATOM 0 HG LEU A 5 2.399 0.744 -1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.540 0.507 -0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.302 1.310 0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.691 -0.405 0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.884 -1.200 -2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.041 -2.125 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.172 -1.640 -2.580 1.00 0.00 H new ATOM 94 N LYS A 6 -1.701 0.835 -0.064 1.00 0.00 N ATOM 95 CA LYS A 6 -2.979 0.842 0.695 1.00 0.00 C ATOM 96 C LYS A 6 -4.103 0.311 -0.194 1.00 0.00 C ATOM 97 O LYS A 6 -5.015 -0.349 0.264 1.00 0.00 O ATOM 98 CB LYS A 6 -3.309 2.274 1.114 1.00 0.00 C ATOM 99 CG LYS A 6 -4.436 2.256 2.154 1.00 0.00 C ATOM 100 CD LYS A 6 -4.727 3.687 2.650 1.00 0.00 C ATOM 101 CE LYS A 6 -3.808 4.037 3.828 1.00 0.00 C ATOM 102 NZ LYS A 6 -4.083 3.114 4.964 1.00 0.00 N ATOM 0 H LYS A 6 -1.184 1.714 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.880 0.211 1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.424 2.756 1.530 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.611 2.858 0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.337 1.825 1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.154 1.622 2.995 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.577 4.399 1.838 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.770 3.768 2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.764 3.957 3.525 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.972 5.069 4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.939 3.617 5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.066 2.778 4.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.436 2.301 4.915 1.00 0.00 H new ATOM 116 N ASP A 7 -4.042 0.596 -1.468 1.00 0.00 N ATOM 117 CA ASP A 7 -5.104 0.110 -2.393 1.00 0.00 C ATOM 118 C ASP A 7 -4.996 -1.402 -2.528 1.00 0.00 C ATOM 119 O ASP A 7 -5.977 -2.112 -2.424 1.00 0.00 O ATOM 120 CB ASP A 7 -4.939 0.764 -3.765 1.00 0.00 C ATOM 121 CG ASP A 7 -5.182 2.269 -3.645 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.365 2.733 -2.531 1.00 0.00 O ATOM 123 OD2 ASP A 7 -5.179 2.933 -4.669 1.00 0.00 O ATOM 0 H ASP A 7 -3.302 1.144 -1.907 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.083 0.373 -1.992 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.937 0.576 -4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.641 0.327 -4.475 1.00 0.00 H new ATOM 128 N SER A 8 -3.817 -1.914 -2.746 1.00 0.00 N ATOM 129 CA SER A 8 -3.670 -3.387 -2.869 1.00 0.00 C ATOM 130 C SER A 8 -4.314 -4.057 -1.653 1.00 0.00 C ATOM 131 O SER A 8 -4.881 -5.127 -1.751 1.00 0.00 O ATOM 132 CB SER A 8 -2.184 -3.748 -2.924 1.00 0.00 C ATOM 133 OG SER A 8 -1.673 -3.835 -1.601 1.00 0.00 O ATOM 0 H SER A 8 -2.955 -1.378 -2.844 1.00 0.00 H new ATOM 0 HA SER A 8 -4.159 -3.731 -3.780 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.047 -4.697 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.636 -2.995 -3.489 1.00 0.00 H new ATOM 0 HG SER A 8 -1.747 -2.961 -1.164 1.00 0.00 H new ATOM 139 N GLY A 9 -4.236 -3.434 -0.508 1.00 0.00 N ATOM 140 CA GLY A 9 -4.850 -4.041 0.707 1.00 0.00 C ATOM 141 C GLY A 9 -3.932 -5.135 1.256 1.00 0.00 C ATOM 142 O GLY A 9 -4.169 -5.688 2.312 1.00 0.00 O ATOM 0 H GLY A 9 -3.776 -2.535 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.013 -3.275 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.826 -4.460 0.462 1.00 0.00 H new ATOM 146 N LEU A 10 -2.876 -5.443 0.553 1.00 0.00 N ATOM 147 CA LEU A 10 -1.930 -6.491 1.037 1.00 0.00 C ATOM 148 C LEU A 10 -0.897 -5.830 1.952 1.00 0.00 C ATOM 149 O LEU A 10 0.112 -6.413 2.296 1.00 0.00 O ATOM 150 CB LEU A 10 -1.220 -7.136 -0.158 1.00 0.00 C ATOM 151 CG LEU A 10 -2.236 -7.449 -1.260 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.516 -8.091 -2.447 1.00 0.00 C ATOM 153 CD2 LEU A 10 -3.297 -8.416 -0.721 1.00 0.00 C ATOM 0 H LEU A 10 -2.626 -5.013 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.475 -7.261 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.450 -6.465 -0.540 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.718 -8.051 0.157 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.719 -6.526 -1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.238 -8.315 -3.233 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.763 -7.403 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.034 -9.014 -2.124 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.020 -8.638 -1.506 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.817 -9.340 -0.398 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.810 -7.959 0.125 1.00 0.00 H new ATOM 165 N PHE A 11 -1.146 -4.608 2.338 1.00 0.00 N ATOM 166 CA PHE A 11 -0.195 -3.870 3.223 1.00 0.00 C ATOM 167 C PHE A 11 -0.983 -3.085 4.273 1.00 0.00 C ATOM 168 O PHE A 11 -0.726 -3.285 5.449 1.00 0.00 O ATOM 169 CB PHE A 11 0.619 -2.896 2.369 1.00 0.00 C ATOM 170 CG PHE A 11 1.625 -3.658 1.542 1.00 0.00 C ATOM 171 CD1 PHE A 11 2.883 -3.965 2.076 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.299 -4.059 0.241 1.00 0.00 C ATOM 173 CE1 PHE A 11 3.816 -4.673 1.306 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.232 -4.766 -0.528 1.00 0.00 C ATOM 175 CZ PHE A 11 3.489 -5.073 0.005 1.00 0.00 C ATOM 176 OXT PHE A 11 -1.829 -2.299 3.883 1.00 0.00 O ATOM 0 H PHE A 11 -1.979 -4.081 2.075 1.00 0.00 H new ATOM 0 HA PHE A 11 0.471 -4.575 3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.045 -2.327 1.718 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.131 -2.177 3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.134 -3.656 3.080 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.328 -3.823 -0.170 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.787 -4.910 1.716 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.981 -5.074 -1.532 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.208 -5.619 -0.588 1.00 0.00 H new TER 186 PHE A 11