USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 64 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 69 HIS : no HD1:sc= -0.364 X(o=-0.36,f=-0.015) USER MOD Single : A 75 GLN : amide:sc= -0.958 X(o=-0.96,f=-0.63) USER MOD Single : A 77 HIS : no HD1:sc= -0.751 K(o=-0.75,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.209 -5.021 35.612 1.00 0.00 N ATOM 88 CA PRO A 68 0.743 -4.173 34.524 1.00 0.00 C ATOM 89 C PRO A 68 0.062 -5.007 33.435 1.00 0.00 C ATOM 90 O PRO A 68 0.307 -6.208 33.324 1.00 0.00 O ATOM 91 CB PRO A 68 1.992 -3.487 33.982 1.00 0.00 C ATOM 92 CG PRO A 68 3.095 -4.500 34.252 1.00 0.00 C ATOM 93 CD PRO A 68 2.658 -5.161 35.550 1.00 0.00 C ATOM 0 HA PRO A 68 0.002 -3.450 34.865 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.900 -3.267 32.918 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.183 -2.541 34.488 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.182 -5.224 33.442 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.067 -4.018 34.354 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.948 -6.211 35.568 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.132 -4.684 36.408 1.00 0.00 H new ATOM 101 N HIS A 69 -0.745 -4.367 32.580 1.00 0.00 N ATOM 102 CA HIS A 69 -1.675 -5.027 31.675 1.00 0.00 C ATOM 103 C HIS A 69 -2.710 -5.866 32.432 1.00 0.00 C ATOM 104 O HIS A 69 -3.875 -5.469 32.469 1.00 0.00 O ATOM 105 CB HIS A 69 -0.974 -5.730 30.496 1.00 0.00 C ATOM 106 CG HIS A 69 -1.849 -5.859 29.267 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.414 -5.991 27.961 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.219 -5.806 29.235 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.502 -6.032 27.172 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.620 -5.909 27.906 1.00 0.00 N ATOM 0 H HIS A 69 -0.765 -3.350 32.502 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.263 -4.253 31.182 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.073 -5.175 30.235 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.656 -6.723 30.812 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.871 -5.703 30.090 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.480 -6.148 26.098 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.578 -5.894 27.557 1.00 0.00 H new ATOM 118 N GLY A 70 -2.321 -6.978 33.048 1.00 0.00 N ATOM 119 CA GLY A 70 -3.066 -7.611 34.128 1.00 0.00 C ATOM 120 C GLY A 70 -4.495 -8.042 33.797 1.00 0.00 C ATOM 121 O GLY A 70 -5.253 -8.261 34.734 1.00 0.00 O ATOM 0 H GLY A 70 -1.463 -7.473 32.805 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.511 -8.489 34.459 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.102 -6.920 34.970 1.00 0.00 H new ATOM 125 N GLY A 71 -4.890 -8.118 32.519 1.00 0.00 N ATOM 126 CA GLY A 71 -6.221 -8.526 32.073 1.00 0.00 C ATOM 127 C GLY A 71 -6.930 -7.519 31.161 1.00 0.00 C ATOM 128 O GLY A 71 -7.868 -7.918 30.479 1.00 0.00 O ATOM 0 H GLY A 71 -4.268 -7.889 31.744 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.137 -9.476 31.545 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.844 -8.703 32.950 1.00 0.00 H new ATOM 132 N GLY A 72 -6.473 -6.261 31.073 1.00 0.00 N ATOM 133 CA GLY A 72 -6.875 -5.348 29.989 1.00 0.00 C ATOM 134 C GLY A 72 -7.544 -4.049 30.440 1.00 0.00 C ATOM 135 O GLY A 72 -8.086 -3.327 29.609 1.00 0.00 O ATOM 0 H GLY A 72 -5.822 -5.850 31.742 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.992 -5.097 29.402 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.559 -5.878 29.326 1.00 0.00 H new ATOM 139 N TRP A 73 -7.522 -3.739 31.736 1.00 0.00 N ATOM 140 CA TRP A 73 -8.443 -2.793 32.374 1.00 0.00 C ATOM 141 C TRP A 73 -7.707 -1.596 32.988 1.00 0.00 C ATOM 142 O TRP A 73 -7.321 -0.686 32.260 1.00 0.00 O ATOM 143 CB TRP A 73 -9.313 -3.584 33.368 1.00 0.00 C ATOM 144 CG TRP A 73 -8.675 -4.782 33.983 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.445 -4.838 34.529 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.200 -6.138 34.035 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.160 -6.136 34.835 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.238 -6.973 34.659 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.388 -6.743 33.596 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -8.472 -8.335 34.900 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -10.638 -8.111 33.817 1.00 0.00 C ATOM 152 CH2 TRP A 73 -9.686 -8.905 34.481 1.00 0.00 C ATOM 0 H TRP A 73 -6.850 -4.146 32.387 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.100 -2.335 31.635 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.621 -2.910 34.167 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.219 -3.903 32.853 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.792 -3.994 34.697 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.246 -6.452 35.159 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.125 -6.147 33.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -7.729 -8.938 35.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -11.563 -8.552 33.476 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -9.887 -9.949 34.668 1.00 0.00 H new ATOM 163 N GLY A 74 -7.475 -1.595 34.307 1.00 0.00 N ATOM 164 CA GLY A 74 -6.808 -0.506 35.032 1.00 0.00 C ATOM 165 C GLY A 74 -5.348 -0.799 35.392 1.00 0.00 C ATOM 166 O GLY A 74 -4.692 0.011 36.040 1.00 0.00 O ATOM 0 H GLY A 74 -7.752 -2.368 34.913 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.847 0.398 34.425 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.363 -0.300 35.947 1.00 0.00 H new ATOM 170 N GLN A 75 -4.850 -1.981 35.030 1.00 0.00 N ATOM 171 CA GLN A 75 -3.474 -2.428 35.144 1.00 0.00 C ATOM 172 C GLN A 75 -2.636 -2.028 33.915 1.00 0.00 C ATOM 173 O GLN A 75 -1.466 -1.690 34.082 1.00 0.00 O ATOM 174 CB GLN A 75 -3.523 -3.952 35.329 1.00 0.00 C ATOM 175 CG GLN A 75 -3.858 -4.403 36.759 1.00 0.00 C ATOM 176 CD GLN A 75 -5.013 -3.626 37.378 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.175 -3.921 37.147 1.00 0.00 O ATOM 178 NE2 GLN A 75 -4.734 -2.529 38.061 1.00 0.00 N ATOM 0 H GLN A 75 -5.447 -2.699 34.620 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.984 -1.951 35.993 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.265 -4.366 34.646 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.559 -4.372 35.044 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.106 -5.464 36.750 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.974 -4.288 37.386 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.764 -2.282 38.255 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.489 -1.930 38.394 1.00 0.00 H new ATOM 187 N PRO A 76 -3.157 -2.070 32.673 1.00 0.00 N ATOM 188 CA PRO A 76 -2.578 -1.356 31.548 1.00 0.00 C ATOM 189 C PRO A 76 -2.907 0.144 31.696 1.00 0.00 C ATOM 190 O PRO A 76 -3.416 0.575 32.730 1.00 0.00 O ATOM 191 CB PRO A 76 -3.230 -1.990 30.313 1.00 0.00 C ATOM 192 CG PRO A 76 -4.539 -2.615 30.809 1.00 0.00 C ATOM 193 CD PRO A 76 -4.509 -2.428 32.310 1.00 0.00 C ATOM 0 HA PRO A 76 -1.492 -1.427 31.480 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.420 -1.242 29.543 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.579 -2.744 29.870 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.405 -2.124 30.366 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.600 -3.670 30.542 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.207 -1.648 32.614 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.813 -3.344 32.817 1.00 0.00 H new ATOM 201 N HIS A 77 -2.633 0.948 30.663 1.00 0.00 N ATOM 202 CA HIS A 77 -2.897 2.386 30.588 1.00 0.00 C ATOM 203 C HIS A 77 -2.023 3.178 31.559 1.00 0.00 C ATOM 204 O HIS A 77 -1.094 3.854 31.119 1.00 0.00 O ATOM 205 CB HIS A 77 -4.402 2.716 30.669 1.00 0.00 C ATOM 206 CG HIS A 77 -4.717 4.195 30.670 1.00 0.00 C ATOM 207 ND1 HIS A 77 -5.874 4.768 31.151 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.896 5.213 30.261 1.00 0.00 C ATOM 209 CE1 HIS A 77 -5.742 6.103 31.043 1.00 0.00 C ATOM 210 NE2 HIS A 77 -4.546 6.415 30.521 1.00 0.00 N ATOM 0 H HIS A 77 -2.198 0.592 29.812 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.597 2.722 29.595 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.910 2.249 29.825 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.812 2.269 31.575 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.918 5.102 29.816 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -6.493 6.822 31.335 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -4.183 7.353 30.348 1.00 0.00 H new ATOM 218 N GLY A 78 -2.297 3.098 32.853 1.00 0.00 N ATOM 219 CA GLY A 78 -1.359 3.469 33.900 1.00 0.00 C ATOM 220 C GLY A 78 -0.857 4.911 33.876 1.00 0.00 C ATOM 221 O GLY A 78 0.193 5.144 34.462 1.00 0.00 O ATOM 0 H GLY A 78 -3.194 2.767 33.210 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.833 3.287 34.865 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.497 2.805 33.838 1.00 0.00 H new ATOM 225 N GLY A 79 -1.522 5.839 33.181 1.00 0.00 N ATOM 226 CA GLY A 79 -1.152 7.253 33.114 1.00 0.00 C ATOM 227 C GLY A 79 -1.035 7.806 31.691 1.00 0.00 C ATOM 228 O GLY A 79 -1.093 9.019 31.528 1.00 0.00 O ATOM 0 H GLY A 79 -2.355 5.620 32.635 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.894 7.837 33.659 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.199 7.392 33.625 1.00 0.00 H new