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 Single : A 1 ILE N :NH3+ -128:sc= -0.592 (180deg=-3.14!) USER MOD Single : A 4 ASN : amide:sc= -0.471 K(o=-0.47,f=-1.9) USER MOD Single : A 6 LYS NZ :NH3+ -135:sc= -0.603 (180deg=-0.804) USER MOD Single : A 8 SER OG : rot -25:sc= 0.807 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.427 4.199 -3.819 1.00 0.00 N ATOM 2 CA ILE A 1 3.030 5.343 -2.949 1.00 0.00 C ATOM 3 C ILE A 1 2.248 4.793 -1.742 1.00 0.00 C ATOM 4 O ILE A 1 1.613 3.760 -1.816 1.00 0.00 O ATOM 5 CB ILE A 1 2.175 6.330 -3.790 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.081 7.423 -4.385 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.073 6.972 -2.929 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.285 8.307 -5.351 1.00 0.00 C ATOM 0 H1 ILE A 1 4.449 4.244 -4.007 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.203 3.304 -3.339 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.907 4.250 -4.718 1.00 0.00 H new ATOM 0 HA ILE A 1 3.901 5.881 -2.574 1.00 0.00 H new ATOM 0 HB ILE A 1 1.697 5.774 -4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.500 8.033 -3.585 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.920 6.964 -4.909 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.488 7.659 -3.540 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.421 6.194 -2.533 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.529 7.519 -2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.939 9.075 -5.764 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.888 7.695 -6.161 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.461 8.780 -4.816 1.00 0.00 H new ATOM 22 N ARG A 2 2.298 5.477 -0.631 1.00 0.00 N ATOM 23 CA ARG A 2 1.570 4.996 0.579 1.00 0.00 C ATOM 24 C ARG A 2 0.110 4.705 0.221 1.00 0.00 C ATOM 25 O ARG A 2 -0.471 3.741 0.680 1.00 0.00 O ATOM 26 CB ARG A 2 1.636 6.072 1.674 1.00 0.00 C ATOM 27 CG ARG A 2 2.971 5.969 2.423 1.00 0.00 C ATOM 28 CD ARG A 2 3.170 7.202 3.316 1.00 0.00 C ATOM 29 NE ARG A 2 4.074 6.847 4.447 1.00 0.00 N ATOM 30 CZ ARG A 2 4.631 7.789 5.160 1.00 0.00 C ATOM 31 NH1 ARG A 2 4.405 9.043 4.880 1.00 0.00 N ATOM 32 NH2 ARG A 2 5.418 7.475 6.155 1.00 0.00 N ATOM 0 H ARG A 2 2.812 6.349 -0.509 1.00 0.00 H new ATOM 0 HA ARG A 2 2.035 4.080 0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.533 7.062 1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.807 5.947 2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.988 5.064 3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.792 5.890 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.597 8.021 2.737 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.210 7.549 3.697 1.00 0.00 H new ATOM 0 HE ARG A 2 4.258 5.867 4.664 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.792 9.290 4.103 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.841 9.777 5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.597 6.495 6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.853 8.210 6.712 1.00 0.00 H new ATOM 46 N GLU A 3 -0.486 5.523 -0.598 1.00 0.00 N ATOM 47 CA GLU A 3 -1.907 5.284 -0.983 1.00 0.00 C ATOM 48 C GLU A 3 -1.966 4.163 -2.025 1.00 0.00 C ATOM 49 O GLU A 3 -2.967 3.483 -2.155 1.00 0.00 O ATOM 50 CB GLU A 3 -2.521 6.572 -1.541 1.00 0.00 C ATOM 51 CG GLU A 3 -3.933 6.288 -2.061 1.00 0.00 C ATOM 52 CD GLU A 3 -4.631 7.608 -2.393 1.00 0.00 C ATOM 53 OE1 GLU A 3 -4.171 8.634 -1.919 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.611 7.570 -3.117 1.00 0.00 O ATOM 0 H GLU A 3 -0.054 6.346 -1.018 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.480 4.984 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.556 7.336 -0.764 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.899 6.964 -2.346 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.885 5.657 -2.948 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.505 5.741 -1.311 1.00 0.00 H new ATOM 61 N ASN A 4 -0.901 3.928 -2.742 1.00 0.00 N ATOM 62 CA ASN A 4 -0.927 2.817 -3.734 1.00 0.00 C ATOM 63 C ASN A 4 -0.948 1.496 -2.961 1.00 0.00 C ATOM 64 O ASN A 4 -1.763 0.630 -3.208 1.00 0.00 O ATOM 65 CB ASN A 4 0.320 2.873 -4.625 1.00 0.00 C ATOM 66 CG ASN A 4 0.134 3.942 -5.704 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.632 4.868 -5.533 1.00 0.00 O ATOM 68 ND2 ASN A 4 0.810 3.850 -6.818 1.00 0.00 N ATOM 0 H ASN A 4 -0.026 4.449 -2.686 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.808 2.904 -4.370 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.200 3.100 -4.022 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.492 1.901 -5.088 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.694 4.556 -7.545 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.454 3.072 -6.961 1.00 0.00 H new ATOM 75 N LEU A 5 -0.060 1.342 -2.016 1.00 0.00 N ATOM 76 CA LEU A 5 -0.028 0.086 -1.216 1.00 0.00 C ATOM 77 C LEU A 5 -1.376 -0.099 -0.513 1.00 0.00 C ATOM 78 O LEU A 5 -1.958 -1.167 -0.532 1.00 0.00 O ATOM 79 CB LEU A 5 1.080 0.185 -0.159 1.00 0.00 C ATOM 80 CG LEU A 5 2.462 0.271 -0.840 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.456 0.969 0.095 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.982 -1.138 -1.151 1.00 0.00 C ATOM 0 H LEU A 5 0.646 2.034 -1.764 1.00 0.00 H new ATOM 0 HA LEU A 5 0.165 -0.761 -1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.919 1.064 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.044 -0.684 0.498 1.00 0.00 H new ATOM 0 HG LEU A 5 2.362 0.837 -1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.431 1.028 -0.389 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.100 1.975 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.545 0.401 1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.958 -1.068 -1.632 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.074 -1.705 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.285 -1.644 -1.818 1.00 0.00 H new ATOM 94 N LYS A 6 -1.875 0.936 0.105 1.00 0.00 N ATOM 95 CA LYS A 6 -3.184 0.826 0.811 1.00 0.00 C ATOM 96 C LYS A 6 -4.235 0.266 -0.151 1.00 0.00 C ATOM 97 O LYS A 6 -5.112 -0.480 0.237 1.00 0.00 O ATOM 98 CB LYS A 6 -3.626 2.217 1.287 1.00 0.00 C ATOM 99 CG LYS A 6 -2.852 2.607 2.552 1.00 0.00 C ATOM 100 CD LYS A 6 -3.390 3.935 3.091 1.00 0.00 C ATOM 101 CE LYS A 6 -2.408 4.510 4.115 1.00 0.00 C ATOM 102 NZ LYS A 6 -1.238 5.102 3.405 1.00 0.00 N ATOM 0 H LYS A 6 -1.433 1.854 0.152 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.079 0.161 1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.450 2.952 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.697 2.218 1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.953 1.828 3.308 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.789 2.697 2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.532 4.641 2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.365 3.783 3.553 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.902 5.270 4.721 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.075 3.726 4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.360 4.808 3.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.227 4.772 2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.310 6.139 3.422 1.00 0.00 H new ATOM 116 N ASP A 7 -4.152 0.621 -1.407 1.00 0.00 N ATOM 117 CA ASP A 7 -5.146 0.112 -2.392 1.00 0.00 C ATOM 118 C ASP A 7 -4.936 -1.386 -2.597 1.00 0.00 C ATOM 119 O ASP A 7 -5.876 -2.156 -2.602 1.00 0.00 O ATOM 120 CB ASP A 7 -4.980 0.843 -3.728 1.00 0.00 C ATOM 121 CG ASP A 7 -5.376 2.310 -3.559 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.402 2.561 -2.949 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.647 3.160 -4.044 1.00 0.00 O ATOM 0 H ASP A 7 -3.439 1.241 -1.791 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.152 0.291 -2.012 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.947 0.771 -4.068 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.600 0.373 -4.491 1.00 0.00 H new ATOM 128 N SER A 8 -3.716 -1.815 -2.755 1.00 0.00 N ATOM 129 CA SER A 8 -3.468 -3.268 -2.943 1.00 0.00 C ATOM 130 C SER A 8 -4.092 -4.042 -1.780 1.00 0.00 C ATOM 131 O SER A 8 -4.564 -5.150 -1.943 1.00 0.00 O ATOM 132 CB SER A 8 -1.961 -3.532 -2.979 1.00 0.00 C ATOM 133 OG SER A 8 -1.384 -3.122 -1.746 1.00 0.00 O ATOM 0 H SER A 8 -2.884 -1.225 -2.762 1.00 0.00 H new ATOM 0 HA SER A 8 -3.914 -3.594 -3.883 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.769 -4.591 -3.149 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.504 -2.989 -3.806 1.00 0.00 H new ATOM 0 HG SER A 8 -1.944 -2.429 -1.337 1.00 0.00 H new ATOM 139 N GLY A 9 -4.100 -3.471 -0.606 1.00 0.00 N ATOM 140 CA GLY A 9 -4.698 -4.185 0.560 1.00 0.00 C ATOM 141 C GLY A 9 -3.708 -5.229 1.081 1.00 0.00 C ATOM 142 O GLY A 9 -3.942 -5.875 2.083 1.00 0.00 O ATOM 0 H GLY A 9 -3.721 -2.546 -0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.942 -3.474 1.349 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.630 -4.667 0.266 1.00 0.00 H new ATOM 146 N LEU A 10 -2.597 -5.392 0.413 1.00 0.00 N ATOM 147 CA LEU A 10 -1.580 -6.383 0.872 1.00 0.00 C ATOM 148 C LEU A 10 -0.638 -5.695 1.860 1.00 0.00 C ATOM 149 O LEU A 10 0.421 -6.194 2.182 1.00 0.00 O ATOM 150 CB LEU A 10 -0.771 -6.886 -0.329 1.00 0.00 C ATOM 151 CG LEU A 10 -1.711 -7.265 -1.478 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.881 -7.658 -2.704 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.587 -8.447 -1.057 1.00 0.00 C ATOM 0 H LEU A 10 -2.349 -4.880 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.077 -7.227 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.076 -6.114 -0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.173 -7.750 -0.038 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.346 -6.414 -1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.547 -7.928 -3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.257 -6.817 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.247 -8.509 -2.456 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.255 -8.715 -1.876 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.954 -9.300 -0.811 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.177 -8.170 -0.184 1.00 0.00 H new ATOM 165 N PHE A 11 -1.013 -4.534 2.326 1.00 0.00 N ATOM 166 CA PHE A 11 -0.149 -3.776 3.280 1.00 0.00 C ATOM 167 C PHE A 11 -1.024 -3.136 4.361 1.00 0.00 C ATOM 168 O PHE A 11 -2.230 -3.105 4.179 1.00 0.00 O ATOM 169 CB PHE A 11 0.583 -2.680 2.505 1.00 0.00 C ATOM 170 CG PHE A 11 1.719 -3.282 1.713 1.00 0.00 C ATOM 171 CD1 PHE A 11 2.987 -3.410 2.294 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.506 -3.711 0.397 1.00 0.00 C ATOM 173 CE1 PHE A 11 4.039 -3.968 1.559 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.559 -4.269 -0.337 1.00 0.00 C ATOM 175 CZ PHE A 11 3.827 -4.397 0.245 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.471 -2.684 5.350 1.00 0.00 O ATOM 0 H PHE A 11 -1.890 -4.073 2.084 1.00 0.00 H new ATOM 0 HA PHE A 11 0.569 -4.447 3.750 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.110 -2.172 1.835 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.967 -1.929 3.195 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.153 -3.078 3.308 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.529 -3.611 -0.052 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.016 -4.068 2.007 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.394 -4.601 -1.351 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.640 -4.827 -0.321 1.00 0.00 H new TER 186 PHE A 11