USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 59 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 ASP N :NH3+ -124:sc= -1.11! (180deg=-5.39!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0334 X(o=-0.033,f=-0.4) USER MOD Single : A 9 SER OG : rot 161:sc= 0.52 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.047 0.722 1.966 1.00 0.00 N ATOM 2 CA ASP A 1 -0.226 1.132 0.839 1.00 0.00 C ATOM 3 C ASP A 1 1.093 1.708 1.357 1.00 0.00 C ATOM 4 O ASP A 1 1.101 2.508 2.292 1.00 0.00 O ATOM 5 CB ASP A 1 -0.924 2.216 0.014 1.00 0.00 C ATOM 6 CG ASP A 1 -0.276 2.517 -1.339 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.968 2.637 -1.357 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.039 2.620 -2.323 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.302 -0.281 1.863 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.515 0.855 2.850 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.913 1.298 1.993 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.053 0.257 0.212 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.958 1.914 -0.154 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.952 3.135 0.599 1.00 0.00 H new ATOM 12 N LYS A 2 2.177 1.279 0.727 1.00 0.00 N ATOM 13 CA LYS A 2 3.500 1.742 1.113 1.00 0.00 C ATOM 14 C LYS A 2 3.771 3.098 0.458 1.00 0.00 C ATOM 15 O LYS A 2 4.749 3.255 -0.270 1.00 0.00 O ATOM 16 CB LYS A 2 4.553 0.681 0.791 1.00 0.00 C ATOM 17 CG LYS A 2 5.427 0.388 2.012 1.00 0.00 C ATOM 18 CD LYS A 2 6.505 1.460 2.187 1.00 0.00 C ATOM 19 CE LYS A 2 7.485 1.076 3.297 1.00 0.00 C ATOM 20 NZ LYS A 2 8.750 1.831 3.155 1.00 0.00 N ATOM 0 H LYS A 2 2.166 0.616 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 2 3.553 1.892 2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.063 -0.235 0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.178 1.022 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.805 0.344 2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.896 -0.590 1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.046 1.594 1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.037 2.416 2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.040 1.281 4.271 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.687 0.006 3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.404 1.559 3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.182 1.615 2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.554 2.851 3.215 1.00 0.00 H new ATOM 30 N ASN A 3 2.888 4.043 0.743 1.00 0.00 N ATOM 31 CA ASN A 3 3.020 5.381 0.191 1.00 0.00 C ATOM 32 C ASN A 3 2.062 6.326 0.920 1.00 0.00 C ATOM 33 O ASN A 3 2.457 7.008 1.865 1.00 0.00 O ATOM 34 CB ASN A 3 2.663 5.401 -1.297 1.00 0.00 C ATOM 35 CG ASN A 3 3.918 5.533 -2.160 1.00 0.00 C ATOM 36 OD1 ASN A 3 4.455 4.565 -2.672 1.00 0.00 O ATOM 37 ND2 ASN A 3 4.355 6.783 -2.293 1.00 0.00 N ATOM 0 H ASN A 3 2.078 3.909 1.349 1.00 0.00 H new ATOM 0 HA ASN A 3 4.055 5.697 0.318 1.00 0.00 H new ATOM 0 HB2 ASN A 3 2.132 4.486 -1.559 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.988 6.232 -1.501 1.00 0.00 H new ATOM 0 HD21 ASN A 3 5.187 6.976 -2.851 1.00 0.00 H new ATOM 0 HD22 ASN A 3 3.858 7.548 -1.837 1.00 0.00 H new ATOM 43 N GLY A 4 0.822 6.336 0.453 1.00 0.00 N ATOM 44 CA GLY A 4 -0.195 7.186 1.048 1.00 0.00 C ATOM 45 C GLY A 4 -1.105 6.382 1.979 1.00 0.00 C ATOM 46 O GLY A 4 -1.950 6.950 2.669 1.00 0.00 O ATOM 0 H GLY A 4 0.499 5.769 -0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.281 7.993 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.791 7.650 0.262 1.00 0.00 H new ATOM 50 N ASP A 5 -0.902 5.073 1.967 1.00 0.00 N ATOM 51 CA ASP A 5 -1.694 4.186 2.802 1.00 0.00 C ATOM 52 C ASP A 5 -3.030 3.901 2.111 1.00 0.00 C ATOM 53 O ASP A 5 -3.288 4.404 1.019 1.00 0.00 O ATOM 54 CB ASP A 5 -1.990 4.824 4.160 1.00 0.00 C ATOM 55 CG ASP A 5 -0.838 5.631 4.760 1.00 0.00 C ATOM 56 OD1 ASP A 5 0.310 5.389 4.328 1.00 0.00 O ATOM 57 OD2 ASP A 5 -1.130 6.472 5.637 1.00 0.00 O ATOM 0 H ASP A 5 -0.201 4.605 1.393 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.126 3.268 2.953 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.856 5.478 4.056 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.267 4.037 4.862 1.00 0.00 H new ATOM 61 N GLY A 6 -3.843 3.095 2.777 1.00 0.00 N ATOM 62 CA GLY A 6 -5.146 2.737 2.242 1.00 0.00 C ATOM 63 C GLY A 6 -5.333 1.219 2.221 1.00 0.00 C ATOM 64 O GLY A 6 -6.020 0.663 3.077 1.00 0.00 O ATOM 0 H GLY A 6 -3.625 2.679 3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.929 3.195 2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.250 3.134 1.232 1.00 0.00 H new ATOM 68 N GLU A 7 -4.708 0.591 1.235 1.00 0.00 N ATOM 69 CA GLU A 7 -4.795 -0.852 1.092 1.00 0.00 C ATOM 70 C GLU A 7 -3.652 -1.370 0.219 1.00 0.00 C ATOM 71 O GLU A 7 -2.993 -0.593 -0.472 1.00 0.00 O ATOM 72 CB GLU A 7 -6.153 -1.264 0.520 1.00 0.00 C ATOM 73 CG GLU A 7 -6.537 -2.673 0.976 1.00 0.00 C ATOM 74 CD GLU A 7 -8.056 -2.849 0.997 1.00 0.00 C ATOM 75 OE1 GLU A 7 -8.623 -3.012 -0.106 1.00 0.00 O ATOM 76 OE2 GLU A 7 -8.616 -2.817 2.114 1.00 0.00 O ATOM 0 H GLU A 7 -4.139 1.056 0.527 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.702 -1.302 2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.916 -0.554 0.839 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -6.119 -1.227 -0.569 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.092 -3.409 0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.132 -2.860 1.971 1.00 0.00 H new ATOM 81 N VAL A 8 -3.450 -2.678 0.277 1.00 0.00 N ATOM 82 CA VAL A 8 -2.397 -3.308 -0.500 1.00 0.00 C ATOM 83 C VAL A 8 -1.218 -2.341 -0.632 1.00 0.00 C ATOM 84 O VAL A 8 -0.977 -1.526 0.257 1.00 0.00 O ATOM 85 CB VAL A 8 -2.948 -3.768 -1.851 1.00 0.00 C ATOM 86 CG1 VAL A 8 -2.960 -2.615 -2.859 1.00 0.00 C ATOM 87 CG2 VAL A 8 -2.154 -4.958 -2.392 1.00 0.00 C ATOM 0 H VAL A 8 -3.998 -3.319 0.851 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.030 -4.200 0.007 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.977 -4.093 -1.699 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.356 -2.968 -3.811 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.588 -1.808 -2.482 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.944 -2.247 -3.003 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.567 -5.264 -3.353 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.110 -4.671 -2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.218 -5.788 -1.688 1.00 0.00 H new ATOM 97 N SER A 9 -0.515 -2.466 -1.747 1.00 0.00 N ATOM 98 CA SER A 9 0.633 -1.613 -2.008 1.00 0.00 C ATOM 99 C SER A 9 1.709 -1.847 -0.945 1.00 0.00 C ATOM 100 O SER A 9 1.983 -0.968 -0.129 1.00 0.00 O ATOM 101 CB SER A 9 0.229 -0.138 -2.036 1.00 0.00 C ATOM 102 OG SER A 9 0.168 0.373 -3.366 1.00 0.00 O ATOM 0 H SER A 9 -0.717 -3.145 -2.481 1.00 0.00 H new ATOM 0 HA SER A 9 1.035 -1.870 -2.988 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.743 -0.019 -1.557 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.944 0.445 -1.456 1.00 0.00 H new ATOM 0 HG SER A 9 -0.365 1.195 -3.376 1.00 0.00 H new ATOM 107 N PHE A 10 2.291 -3.037 -0.990 1.00 0.00 N ATOM 108 CA PHE A 10 3.331 -3.397 -0.042 1.00 0.00 C ATOM 109 C PHE A 10 2.899 -3.083 1.391 1.00 0.00 C ATOM 110 O PHE A 10 3.738 -2.951 2.281 1.00 0.00 O ATOM 111 CB PHE A 10 4.563 -2.557 -0.387 1.00 0.00 C ATOM 112 CG PHE A 10 5.574 -3.274 -1.283 1.00 0.00 C ATOM 113 CD1 PHE A 10 5.334 -3.399 -2.616 1.00 0.00 C ATOM 114 CD2 PHE A 10 6.714 -3.787 -0.747 1.00 0.00 C ATOM 115 CE1 PHE A 10 6.273 -4.064 -3.447 1.00 0.00 C ATOM 116 CE2 PHE A 10 7.653 -4.451 -1.578 1.00 0.00 C ATOM 117 CZ PHE A 10 7.413 -4.577 -2.911 1.00 0.00 C ATOM 0 H PHE A 10 2.062 -3.764 -1.668 1.00 0.00 H new ATOM 0 HA PHE A 10 3.537 -4.465 -0.105 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.239 -1.642 -0.882 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.058 -2.261 0.538 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.429 -2.992 -3.042 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.905 -3.689 0.312 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.082 -4.163 -4.505 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.559 -4.857 -1.152 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.127 -5.084 -3.543 1.00 0.00 H new ATOM 126 N GLU A 11 1.591 -2.973 1.571 1.00 0.00 N ATOM 127 CA GLU A 11 1.038 -2.677 2.882 1.00 0.00 C ATOM 128 C GLU A 11 -0.427 -3.114 2.950 1.00 0.00 C ATOM 129 O GLU A 11 -0.928 -3.766 2.035 1.00 0.00 O ATOM 130 CB GLU A 11 1.183 -1.191 3.215 1.00 0.00 C ATOM 131 CG GLU A 11 2.650 -0.821 3.437 1.00 0.00 C ATOM 132 CD GLU A 11 2.772 0.476 4.241 1.00 0.00 C ATOM 133 OE1 GLU A 11 1.793 1.252 4.218 1.00 0.00 O ATOM 134 OE2 GLU A 11 3.841 0.661 4.861 1.00 0.00 O ATOM 0 H GLU A 11 0.898 -3.084 0.831 1.00 0.00 H new ATOM 0 HA GLU A 11 1.600 -3.239 3.628 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.771 -0.591 2.404 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.606 -0.957 4.109 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.157 -1.629 3.964 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.149 -0.705 2.475 1.00 0.00 H new ATOM 139 N GLU A 12 -1.073 -2.737 4.044 1.00 0.00 N ATOM 140 CA GLU A 12 -2.470 -3.082 4.244 1.00 0.00 C ATOM 141 C GLU A 12 -2.892 -2.777 5.683 1.00 0.00 C ATOM 142 O GLU A 12 -4.052 -2.963 6.046 1.00 0.00 O ATOM 143 CB GLU A 12 -2.728 -4.550 3.897 1.00 0.00 C ATOM 144 CG GLU A 12 -3.760 -4.675 2.774 1.00 0.00 C ATOM 145 CD GLU A 12 -4.705 -5.851 3.026 1.00 0.00 C ATOM 146 OE1 GLU A 12 -5.593 -5.691 3.892 1.00 0.00 O ATOM 147 OE2 GLU A 12 -4.518 -6.884 2.347 1.00 0.00 O ATOM 0 H GLU A 12 -0.655 -2.196 4.801 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.074 -2.472 3.572 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.795 -5.025 3.593 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.082 -5.080 4.781 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.335 -3.752 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.250 -4.812 1.820 1.00 0.00 H new TER 152 GLU A 12