USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 79 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 GLU N :NH3+ -171:sc= 0.036 (180deg=-0.475) USER MOD Set 1.2: A 4 ASN : amide:sc= -0.173 K(o=1.2,f=-0.11) USER MOD Set 1.3: A 12 SER OG : rot 164:sc= 1.3 USER MOD Single : A 10 HIS : no HD1:sc= -0.945 K(o=-0.95,f=-1.8) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.035 -2.929 4.969 1.00 0.00 N ATOM 2 CA GLU A 1 0.220 -3.950 6.027 1.00 0.00 C ATOM 3 C GLU A 1 1.732 -4.123 6.201 1.00 0.00 C ATOM 4 O GLU A 1 2.239 -4.148 7.306 1.00 0.00 O ATOM 5 CB GLU A 1 -0.403 -5.310 5.627 1.00 0.00 C ATOM 6 CG GLU A 1 -1.937 -5.191 5.456 1.00 0.00 C ATOM 7 CD GLU A 1 -2.591 -4.771 6.787 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.799 -5.664 7.595 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.846 -3.585 6.926 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.048 -2.694 4.950 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.516 -2.071 5.175 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.249 -3.309 4.044 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.232 -3.614 6.960 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.044 -5.659 4.696 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.176 -6.056 6.389 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.168 -4.459 4.682 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.348 -6.145 5.126 1.00 0.00 H new ATOM 18 N CYS A 2 2.394 -4.238 5.080 1.00 0.00 N ATOM 19 CA CYS A 2 3.882 -4.411 5.042 1.00 0.00 C ATOM 20 C CYS A 2 4.352 -3.875 3.711 1.00 0.00 C ATOM 21 O CYS A 2 5.237 -3.052 3.578 1.00 0.00 O ATOM 22 CB CYS A 2 4.326 -5.899 5.068 1.00 0.00 C ATOM 23 SG CYS A 2 3.951 -6.997 3.659 1.00 0.00 S ATOM 0 H CYS A 2 1.954 -4.219 4.160 1.00 0.00 H new ATOM 0 HA CYS A 2 4.294 -3.904 5.915 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.407 -5.911 5.207 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.885 -6.352 5.956 1.00 0.00 H new ATOM 28 N CYS A 3 3.651 -4.442 2.779 1.00 0.00 N ATOM 29 CA CYS A 3 3.816 -4.204 1.340 1.00 0.00 C ATOM 30 C CYS A 3 2.523 -3.603 0.773 1.00 0.00 C ATOM 31 O CYS A 3 2.454 -3.282 -0.398 1.00 0.00 O ATOM 32 CB CYS A 3 4.184 -5.591 0.861 1.00 0.00 C ATOM 33 SG CYS A 3 5.133 -6.587 2.057 1.00 0.00 S ATOM 0 H CYS A 3 2.913 -5.114 2.987 1.00 0.00 H new ATOM 0 HA CYS A 3 4.568 -3.478 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.269 -6.127 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.765 -5.501 -0.057 1.00 0.00 H new ATOM 38 N ASN A 4 1.540 -3.477 1.637 1.00 0.00 N ATOM 39 CA ASN A 4 0.221 -2.908 1.254 1.00 0.00 C ATOM 40 C ASN A 4 -0.128 -1.621 2.041 1.00 0.00 C ATOM 41 O ASN A 4 -1.202 -1.527 2.599 1.00 0.00 O ATOM 42 CB ASN A 4 -0.788 -4.038 1.497 1.00 0.00 C ATOM 43 CG ASN A 4 -2.137 -3.740 0.840 1.00 0.00 C ATOM 44 OD1 ASN A 4 -3.055 -3.244 1.462 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.295 -4.034 -0.422 1.00 0.00 N ATOM 0 H ASN A 4 1.607 -3.755 2.616 1.00 0.00 H new ATOM 0 HA ASN A 4 0.216 -2.584 0.213 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.390 -4.973 1.103 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.928 -4.177 2.569 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.186 -3.847 -0.881 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.527 -4.451 -0.949 1.00 0.00 H new ATOM 52 N PRO A 5 0.771 -0.661 2.074 1.00 0.00 N ATOM 53 CA PRO A 5 0.461 0.738 2.464 1.00 0.00 C ATOM 54 C PRO A 5 -0.009 1.509 1.223 1.00 0.00 C ATOM 55 O PRO A 5 -1.190 1.615 0.968 1.00 0.00 O ATOM 56 CB PRO A 5 1.755 1.255 3.044 1.00 0.00 C ATOM 57 CG PRO A 5 2.865 0.436 2.363 1.00 0.00 C ATOM 58 CD PRO A 5 2.222 -0.794 1.750 1.00 0.00 C ATOM 0 HA PRO A 5 -0.344 0.841 3.192 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.876 2.320 2.847 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.780 1.126 4.126 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.362 1.030 1.596 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.627 0.148 3.087 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.386 -0.832 0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.639 -1.710 2.168 1.00 0.00 H new ATOM 66 N ALA A 6 0.951 2.021 0.492 1.00 0.00 N ATOM 67 CA ALA A 6 0.705 2.810 -0.757 1.00 0.00 C ATOM 68 C ALA A 6 -0.385 3.873 -0.583 1.00 0.00 C ATOM 69 O ALA A 6 -1.074 4.261 -1.507 1.00 0.00 O ATOM 70 CB ALA A 6 0.327 1.821 -1.883 1.00 0.00 C ATOM 0 H ALA A 6 1.940 1.919 0.722 1.00 0.00 H new ATOM 0 HA ALA A 6 1.615 3.354 -1.009 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.143 2.373 -2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.145 1.117 -2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.573 1.275 -1.601 1.00 0.00 H new ATOM 76 N CYS A 7 -0.474 4.296 0.646 1.00 0.00 N ATOM 77 CA CYS A 7 -1.429 5.312 1.098 1.00 0.00 C ATOM 78 C CYS A 7 -0.928 5.928 2.419 1.00 0.00 C ATOM 79 O CYS A 7 -1.599 5.921 3.435 1.00 0.00 O ATOM 80 CB CYS A 7 -2.777 4.620 1.253 1.00 0.00 C ATOM 81 SG CYS A 7 -3.786 4.429 -0.238 1.00 0.00 S ATOM 0 H CYS A 7 0.124 3.945 1.394 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.529 6.131 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.602 3.629 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.360 5.177 1.986 1.00 0.00 H new ATOM 86 N GLY A 8 0.273 6.445 2.343 1.00 0.00 N ATOM 87 CA GLY A 8 0.930 7.090 3.524 1.00 0.00 C ATOM 88 C GLY A 8 1.115 6.140 4.715 1.00 0.00 C ATOM 89 O GLY A 8 1.361 6.593 5.814 1.00 0.00 O ATOM 0 H GLY A 8 0.838 6.447 1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.904 7.476 3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.332 7.945 3.840 1.00 0.00 H new ATOM 93 N ARG A 9 0.992 4.858 4.460 1.00 0.00 N ATOM 94 CA ARG A 9 1.146 3.814 5.525 1.00 0.00 C ATOM 95 C ARG A 9 0.124 4.068 6.653 1.00 0.00 C ATOM 96 O ARG A 9 0.469 4.298 7.796 1.00 0.00 O ATOM 97 CB ARG A 9 2.631 3.872 6.038 1.00 0.00 C ATOM 98 CG ARG A 9 2.974 2.737 7.048 1.00 0.00 C ATOM 99 CD ARG A 9 2.823 1.369 6.372 1.00 0.00 C ATOM 100 NE ARG A 9 3.320 0.303 7.291 1.00 0.00 N ATOM 101 CZ ARG A 9 3.399 -0.943 6.891 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.039 -1.275 5.678 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.845 -1.830 7.736 1.00 0.00 N ATOM 0 H ARG A 9 0.786 4.483 3.534 1.00 0.00 H new ATOM 0 HA ARG A 9 0.946 2.815 5.139 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.306 3.807 5.185 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.808 4.837 6.512 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.993 2.860 7.414 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.315 2.798 7.914 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.778 1.189 6.120 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.384 1.349 5.438 1.00 0.00 H new ATOM 0 HE ARG A 9 3.601 0.547 8.241 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.694 -0.562 5.035 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.104 -2.247 5.375 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.120 -1.546 8.676 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.919 -2.808 7.457 1.00 0.00 H new ATOM 117 N HIS A 10 -1.125 4.017 6.259 1.00 0.00 N ATOM 118 CA HIS A 10 -2.268 4.234 7.201 1.00 0.00 C ATOM 119 C HIS A 10 -3.476 3.415 6.730 1.00 0.00 C ATOM 120 O HIS A 10 -3.809 2.400 7.313 1.00 0.00 O ATOM 121 CB HIS A 10 -2.639 5.736 7.231 1.00 0.00 C ATOM 122 CG HIS A 10 -1.522 6.550 7.890 1.00 0.00 C ATOM 123 ND1 HIS A 10 -0.788 7.426 7.288 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.056 6.551 9.194 1.00 0.00 C ATOM 125 CE1 HIS A 10 0.060 7.933 8.125 1.00 0.00 C ATOM 126 NE2 HIS A 10 -0.071 7.419 9.322 1.00 0.00 N ATOM 0 H HIS A 10 -1.407 3.829 5.297 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.980 3.915 8.203 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.809 6.095 6.216 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.571 5.876 7.779 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.443 5.932 9.990 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.787 8.688 7.867 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.466 7.639 10.161 1.00 0.00 H new ATOM 134 N TYR A 11 -4.087 3.896 5.678 1.00 0.00 N ATOM 135 CA TYR A 11 -5.280 3.250 5.062 1.00 0.00 C ATOM 136 C TYR A 11 -5.042 1.776 4.727 1.00 0.00 C ATOM 137 O TYR A 11 -5.931 0.953 4.828 1.00 0.00 O ATOM 138 CB TYR A 11 -5.622 4.011 3.792 1.00 0.00 C ATOM 139 CG TYR A 11 -6.054 5.445 4.137 1.00 0.00 C ATOM 140 CD1 TYR A 11 -7.377 5.735 4.409 1.00 0.00 C ATOM 141 CD2 TYR A 11 -5.123 6.467 4.180 1.00 0.00 C ATOM 142 CE1 TYR A 11 -7.762 7.022 4.719 1.00 0.00 C ATOM 143 CE2 TYR A 11 -5.509 7.754 4.490 1.00 0.00 C ATOM 144 CZ TYR A 11 -6.831 8.040 4.763 1.00 0.00 C ATOM 145 OH TYR A 11 -7.217 9.328 5.073 1.00 0.00 O ATOM 0 H TYR A 11 -3.791 4.749 5.202 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.099 3.282 5.780 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.758 4.033 3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.423 3.500 3.257 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.115 4.947 4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.085 6.255 3.969 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.800 7.235 4.929 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.772 8.543 4.519 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.433 9.916 5.060 1.00 0.00 H new ATOM 155 N SER A 12 -3.821 1.529 4.331 1.00 0.00 N ATOM 156 CA SER A 12 -3.332 0.169 3.942 1.00 0.00 C ATOM 157 C SER A 12 -4.036 -0.261 2.645 1.00 0.00 C ATOM 158 O SER A 12 -4.907 -1.109 2.629 1.00 0.00 O ATOM 159 CB SER A 12 -3.626 -0.844 5.092 1.00 0.00 C ATOM 160 OG SER A 12 -3.053 -2.055 4.622 1.00 0.00 O ATOM 0 H SER A 12 -3.106 2.253 4.258 1.00 0.00 H new ATOM 0 HA SER A 12 -2.255 0.191 3.773 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.176 -0.525 6.032 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.696 -0.949 5.270 1.00 0.00 H new ATOM 0 HG SER A 12 -2.950 -2.680 5.370 1.00 0.00 H new ATOM 166 N CYS A 13 -3.603 0.372 1.586 1.00 0.00 N ATOM 167 CA CYS A 13 -4.143 0.118 0.224 1.00 0.00 C ATOM 168 C CYS A 13 -3.374 -0.982 -0.494 1.00 0.00 C ATOM 169 O CYS A 13 -3.936 -1.862 -1.114 1.00 0.00 O ATOM 170 CB CYS A 13 -4.054 1.411 -0.566 1.00 0.00 C ATOM 171 SG CYS A 13 -4.988 2.832 0.056 1.00 0.00 S ATOM 0 H CYS A 13 -2.870 1.080 1.615 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.177 -0.217 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.004 1.698 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.387 1.208 -1.584 1.00 0.00 H new