USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 54 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 9 ASN : amide:sc= -1.46 K(o=-3.2,f=-5.1!) USER MOD Set 1.2: A 14 THR OG1 : rot -129:sc= -1.72 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 8.297 3.271 3.776 1.00 0.00 N ATOM 58 CA GLU A 6 7.721 1.932 3.735 1.00 0.00 C ATOM 59 C GLU A 6 6.512 1.830 4.660 1.00 0.00 C ATOM 60 O GLU A 6 6.435 0.936 5.504 1.00 0.00 O ATOM 61 CB GLU A 6 8.772 0.891 4.128 1.00 0.00 C ATOM 62 CG GLU A 6 9.609 0.400 2.958 1.00 0.00 C ATOM 63 CD GLU A 6 10.325 -0.903 3.260 1.00 0.00 C ATOM 64 OE1 GLU A 6 9.707 -1.788 3.888 1.00 0.00 O ATOM 65 OE2 GLU A 6 11.502 -1.037 2.868 1.00 0.00 O ATOM 0 HA GLU A 6 7.390 1.736 2.715 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.432 1.320 4.882 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.273 0.039 4.590 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.967 0.264 2.088 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.343 1.162 2.696 1.00 0.00 H new ATOM 72 N THR A 7 5.569 2.753 4.497 1.00 0.00 N ATOM 73 CA THR A 7 4.364 2.767 5.317 1.00 0.00 C ATOM 74 C THR A 7 3.447 1.602 4.957 1.00 0.00 C ATOM 75 O THR A 7 2.732 1.076 5.809 1.00 0.00 O ATOM 76 CB THR A 7 3.618 4.090 5.141 1.00 0.00 C ATOM 77 OG1 THR A 7 2.492 4.150 5.998 1.00 0.00 O ATOM 78 CG2 THR A 7 3.131 4.320 3.726 1.00 0.00 C ATOM 0 H THR A 7 5.617 3.500 3.805 1.00 0.00 H new ATOM 0 HA THR A 7 4.663 2.662 6.360 1.00 0.00 H new ATOM 0 HB THR A 7 4.344 4.865 5.388 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.030 5.005 5.871 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.611 5.276 3.671 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.982 4.331 3.045 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.449 3.519 3.441 1.00 0.00 H new ATOM 83 N GLU A 8 3.474 1.204 3.690 1.00 0.00 N ATOM 84 CA GLU A 8 2.646 0.101 3.217 1.00 0.00 C ATOM 85 C GLU A 8 1.165 0.410 3.414 1.00 0.00 C ATOM 86 O GLU A 8 0.368 -0.482 3.707 1.00 0.00 O ATOM 87 CB GLU A 8 3.012 -1.190 3.952 1.00 0.00 C ATOM 88 CG GLU A 8 4.149 -1.959 3.300 1.00 0.00 C ATOM 89 CD GLU A 8 4.496 -3.231 4.048 1.00 0.00 C ATOM 90 OE1 GLU A 8 3.588 -4.063 4.257 1.00 0.00 O ATOM 91 OE2 GLU A 8 5.676 -3.396 4.424 1.00 0.00 O ATOM 0 H GLU A 8 4.061 1.629 2.972 1.00 0.00 H new ATOM 0 HA GLU A 8 2.833 -0.030 2.151 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.289 -0.948 4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.132 -1.832 4.002 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.874 -2.208 2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.031 -1.321 3.247 1.00 0.00 H new ATOM 98 N ASN A 9 0.803 1.678 3.253 1.00 0.00 N ATOM 99 CA ASN A 9 -0.582 2.104 3.412 1.00 0.00 C ATOM 100 C ASN A 9 -0.766 3.544 2.942 1.00 0.00 C ATOM 101 O ASN A 9 -0.460 4.489 3.669 1.00 0.00 O ATOM 102 CB ASN A 9 -1.012 1.974 4.875 1.00 0.00 C ATOM 103 CG ASN A 9 -2.472 2.324 5.083 1.00 0.00 C ATOM 104 OD1 ASN A 9 -3.326 1.442 5.174 1.00 0.00 O ATOM 105 ND2 ASN A 9 -2.766 3.616 5.157 1.00 0.00 N ATOM 0 H ASN A 9 1.450 2.429 3.012 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.208 1.457 2.797 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.834 0.953 5.213 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.394 2.626 5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.732 3.912 5.295 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.026 4.313 5.076 1.00 0.00 H new ATOM 110 N PHE A 10 -1.269 3.701 1.722 1.00 0.00 N ATOM 111 CA PHE A 10 -1.495 5.026 1.154 1.00 0.00 C ATOM 112 C PHE A 10 -2.991 5.324 1.050 1.00 0.00 C ATOM 113 O PHE A 10 -3.572 5.937 1.947 1.00 0.00 O ATOM 114 CB PHE A 10 -0.826 5.129 -0.222 1.00 0.00 C ATOM 115 CG PHE A 10 -1.171 6.385 -0.974 1.00 0.00 C ATOM 116 CD1 PHE A 10 -1.091 7.622 -0.356 1.00 0.00 C ATOM 117 CD2 PHE A 10 -1.575 6.324 -2.297 1.00 0.00 C ATOM 118 CE1 PHE A 10 -1.408 8.778 -1.046 1.00 0.00 C ATOM 119 CE2 PHE A 10 -1.894 7.476 -2.993 1.00 0.00 C ATOM 120 CZ PHE A 10 -1.810 8.705 -2.365 1.00 0.00 C ATOM 0 H PHE A 10 -1.528 2.929 1.108 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.050 5.769 1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.255 5.079 -0.094 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.116 4.266 -0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.778 7.685 0.676 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.642 5.366 -2.791 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.341 9.737 -0.554 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.208 7.416 -4.025 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.058 9.607 -2.905 1.00 0.00 H new ATOM 130 N VAL A 11 -3.611 4.888 -0.044 1.00 0.00 N ATOM 131 CA VAL A 11 -5.037 5.111 -0.257 1.00 0.00 C ATOM 132 C VAL A 11 -5.614 4.068 -1.207 1.00 0.00 C ATOM 133 O VAL A 11 -6.395 3.206 -0.803 1.00 0.00 O ATOM 134 CB VAL A 11 -5.313 6.517 -0.825 1.00 0.00 C ATOM 135 CG1 VAL A 11 -6.810 6.773 -0.921 1.00 0.00 C ATOM 136 CG2 VAL A 11 -4.639 7.582 0.028 1.00 0.00 C ATOM 0 H VAL A 11 -3.147 4.378 -0.796 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.520 5.025 0.716 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.893 6.568 -1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.983 7.771 -1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.264 6.032 -1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.256 6.700 0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.846 8.567 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.025 7.531 1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.562 7.412 0.039 1.00 0.00 H new ATOM 140 N HIS A 12 -5.223 4.154 -2.472 1.00 0.00 N ATOM 141 CA HIS A 12 -5.696 3.219 -3.485 1.00 0.00 C ATOM 142 C HIS A 12 -4.935 1.898 -3.403 1.00 0.00 C ATOM 143 O HIS A 12 -5.538 0.832 -3.281 1.00 0.00 O ATOM 144 CB HIS A 12 -5.542 3.827 -4.882 1.00 0.00 C ATOM 145 CG HIS A 12 -6.805 4.426 -5.416 1.00 0.00 C ATOM 146 ND1 HIS A 12 -6.978 5.782 -5.597 1.00 0.00 N ATOM 147 CD2 HIS A 12 -7.963 3.845 -5.811 1.00 0.00 C ATOM 148 CE1 HIS A 12 -8.187 6.010 -6.079 1.00 0.00 C ATOM 149 NE2 HIS A 12 -8.805 4.851 -6.219 1.00 0.00 N ATOM 0 H HIS A 12 -4.578 4.863 -2.822 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.751 3.021 -3.298 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.770 4.595 -4.852 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.197 3.055 -5.569 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.183 2.788 -5.806 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.600 6.979 -6.318 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.753 4.724 -6.573 1.00 0.00 H new ATOM 158 N PRO A 13 -3.593 1.952 -3.466 1.00 0.00 N ATOM 159 CA PRO A 13 -2.752 0.757 -3.396 1.00 0.00 C ATOM 160 C PRO A 13 -2.523 0.280 -1.963 1.00 0.00 C ATOM 161 O PRO A 13 -1.803 -0.692 -1.732 1.00 0.00 O ATOM 162 CB PRO A 13 -1.443 1.231 -4.018 1.00 0.00 C ATOM 163 CG PRO A 13 -1.367 2.679 -3.672 1.00 0.00 C ATOM 164 CD PRO A 13 -2.788 3.181 -3.610 1.00 0.00 C ATOM 0 HA PRO A 13 -3.206 -0.096 -3.901 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.591 0.682 -3.617 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.439 1.080 -5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.863 2.823 -2.716 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.795 3.227 -4.420 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.937 3.857 -2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.057 3.731 -4.512 1.00 0.00 H new ATOM 172 N THR A 14 -3.135 0.969 -1.003 1.00 0.00 N ATOM 173 CA THR A 14 -2.992 0.613 0.404 1.00 0.00 C ATOM 174 C THR A 14 -3.462 -0.817 0.654 1.00 0.00 C ATOM 175 O THR A 14 -2.886 -1.539 1.469 1.00 0.00 O ATOM 176 CB THR A 14 -3.784 1.585 1.281 1.00 0.00 C ATOM 177 OG1 THR A 14 -3.550 1.325 2.654 1.00 0.00 O ATOM 178 CG2 THR A 14 -5.278 1.521 1.049 1.00 0.00 C ATOM 0 H THR A 14 -3.734 1.776 -1.175 1.00 0.00 H new ATOM 0 HA THR A 14 -1.936 0.679 0.664 1.00 0.00 H new ATOM 0 HB THR A 14 -3.433 2.578 1.001 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.407 1.244 3.122 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.779 2.235 1.703 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.496 1.766 0.009 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.637 0.515 1.268 1.00 0.00 H new ATOM 183 N GLY A 15 -4.515 -1.220 -0.051 1.00 0.00 N ATOM 184 CA GLY A 15 -5.044 -2.561 0.109 1.00 0.00 C ATOM 185 C GLY A 15 -6.517 -2.650 -0.242 1.00 0.00 C ATOM 186 O GLY A 15 -6.875 -2.802 -1.410 1.00 0.00 O ATOM 0 H GLY A 15 -5.010 -0.642 -0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.481 -3.248 -0.523 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.899 -2.885 1.140 1.00 0.00 H new