USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 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 3 CYS SG : rot -142:sc= 1.65 USER MOD Set 1.2: A 6 CYS SG : rot -129:sc= 0.544 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -0.47 K(o=3.5,f=-10!) USER MOD Set 1.4: A 16 CYS SG : rot 133:sc= 1.83 USER MOD Single : A 5 LYS NZ :NH3+ -151:sc=-0.00562 (180deg=-0.348) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 13 MET CE :methyl -176:sc=-0.000803 (180deg=-0.0413) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.546 -7.779 -11.691 1.00 0.00 N ATOM 26 CA GLY A 2 2.569 -7.746 -10.588 1.00 0.00 C ATOM 27 C GLY A 2 2.971 -6.756 -9.484 1.00 0.00 C ATOM 28 O GLY A 2 3.886 -5.955 -9.684 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.590 -7.471 -10.981 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.473 -8.744 -10.161 1.00 0.00 H new ATOM 32 N CYS A 3 2.325 -6.820 -8.314 1.00 0.00 N ATOM 33 CA CYS A 3 2.758 -6.076 -7.129 1.00 0.00 C ATOM 34 C CYS A 3 4.084 -6.627 -6.607 1.00 0.00 C ATOM 35 O CYS A 3 4.278 -7.843 -6.509 1.00 0.00 O ATOM 36 CB CYS A 3 1.644 -6.094 -6.081 1.00 0.00 C ATOM 37 SG CYS A 3 2.007 -5.110 -4.609 1.00 0.00 S ATOM 0 H CYS A 3 1.491 -7.387 -8.164 1.00 0.00 H new ATOM 0 HA CYS A 3 2.943 -5.033 -7.387 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.725 -5.724 -6.536 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.458 -7.125 -5.780 1.00 0.00 H new ATOM 0 HG CYS A 3 1.546 -5.718 -3.556 1.00 0.00 H new ATOM 42 N TRP A 4 4.993 -5.712 -6.286 1.00 0.00 N ATOM 43 CA TRP A 4 6.294 -6.015 -5.689 1.00 0.00 C ATOM 44 C TRP A 4 6.268 -5.863 -4.166 1.00 0.00 C ATOM 45 O TRP A 4 7.181 -6.329 -3.486 1.00 0.00 O ATOM 46 CB TRP A 4 7.356 -5.123 -6.346 1.00 0.00 C ATOM 47 CG TRP A 4 7.446 -5.219 -7.844 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.239 -6.334 -8.578 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.754 -4.171 -8.814 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.419 -6.064 -9.917 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.738 -4.741 -10.124 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.059 -2.797 -8.717 1.00 0.00 C ATOM 53 CZ2 TRP A 4 8.007 -3.993 -11.277 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.333 -2.033 -9.869 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.307 -2.626 -11.144 1.00 0.00 C ATOM 0 H TRP A 4 4.844 -4.714 -6.436 1.00 0.00 H new ATOM 0 HA TRP A 4 6.546 -7.059 -5.876 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.151 -4.087 -6.078 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.329 -5.375 -5.924 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.971 -7.299 -8.173 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.328 -6.756 -10.660 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.083 -2.324 -7.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.984 -4.458 -12.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.565 -0.983 -9.772 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.517 -2.031 -12.021 1.00 0.00 H new ATOM 66 N LYS A 5 5.220 -5.234 -3.620 1.00 0.00 N ATOM 67 CA LYS A 5 5.098 -4.919 -2.194 1.00 0.00 C ATOM 68 C LYS A 5 4.644 -6.134 -1.404 1.00 0.00 C ATOM 69 O LYS A 5 5.372 -6.621 -0.535 1.00 0.00 O ATOM 70 CB LYS A 5 4.141 -3.729 -1.995 1.00 0.00 C ATOM 71 CG LYS A 5 4.412 -2.524 -2.913 1.00 0.00 C ATOM 72 CD LYS A 5 5.863 -2.045 -2.932 1.00 0.00 C ATOM 73 CE LYS A 5 6.468 -1.867 -1.531 1.00 0.00 C ATOM 74 NZ LYS A 5 7.779 -2.522 -1.360 1.00 0.00 N ATOM 0 H LYS A 5 4.418 -4.924 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 5 6.080 -4.635 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.119 -4.071 -2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.204 -3.399 -0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.118 -2.786 -3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.775 -1.697 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.466 -2.760 -3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.917 -1.096 -3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.575 -0.802 -1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.774 -2.267 -0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.903 -2.797 -0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.825 -3.369 -1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.535 -1.862 -1.633 1.00 0.00 H new ATOM 88 N CYS A 6 3.474 -6.636 -1.791 1.00 0.00 N ATOM 89 CA CYS A 6 2.765 -7.748 -1.185 1.00 0.00 C ATOM 90 C CYS A 6 2.856 -9.043 -2.017 1.00 0.00 C ATOM 91 O CYS A 6 2.853 -10.143 -1.462 1.00 0.00 O ATOM 92 CB CYS A 6 1.328 -7.278 -0.949 1.00 0.00 C ATOM 93 SG CYS A 6 0.473 -6.774 -2.481 1.00 0.00 S ATOM 0 H CYS A 6 2.968 -6.249 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 6 3.227 -8.024 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.764 -8.080 -0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.337 -6.439 -0.253 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.061 -5.601 -2.314 1.00 0.00 H new ATOM 98 N GLY A 7 2.992 -8.929 -3.343 1.00 0.00 N ATOM 99 CA GLY A 7 3.045 -10.063 -4.282 1.00 0.00 C ATOM 100 C GLY A 7 1.702 -10.398 -4.950 1.00 0.00 C ATOM 101 O GLY A 7 1.502 -11.524 -5.407 1.00 0.00 O ATOM 0 H GLY A 7 3.070 -8.024 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.778 -9.842 -5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.401 -10.944 -3.749 1.00 0.00 H new ATOM 105 N LYS A 8 0.769 -9.440 -4.980 1.00 0.00 N ATOM 106 CA LYS A 8 -0.575 -9.535 -5.579 1.00 0.00 C ATOM 107 C LYS A 8 -0.679 -8.838 -6.918 1.00 0.00 C ATOM 108 O LYS A 8 -0.585 -7.626 -7.038 1.00 0.00 O ATOM 109 CB LYS A 8 -1.570 -8.936 -4.571 1.00 0.00 C ATOM 110 CG LYS A 8 -1.895 -9.882 -3.400 1.00 0.00 C ATOM 111 CD LYS A 8 -2.919 -9.243 -2.455 1.00 0.00 C ATOM 112 CE LYS A 8 -3.225 -10.106 -1.224 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.466 -9.696 -0.018 1.00 0.00 N ATOM 0 H LYS A 8 0.937 -8.524 -4.564 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.799 -10.582 -5.781 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.160 -8.007 -4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.494 -8.681 -5.090 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.286 -10.824 -3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.983 -10.116 -2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.546 -8.273 -2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.844 -9.060 -3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.292 -10.054 -1.008 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.996 -11.147 -1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.717 -10.317 0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.446 -9.771 -0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.702 -8.712 0.223 1.00 0.00 H new ATOM 127 N GLU A 9 -0.909 -9.622 -7.954 1.00 0.00 N ATOM 128 CA GLU A 9 -1.019 -9.099 -9.300 1.00 0.00 C ATOM 129 C GLU A 9 -2.304 -8.289 -9.533 1.00 0.00 C ATOM 130 O GLU A 9 -3.229 -8.262 -8.717 1.00 0.00 O ATOM 131 CB GLU A 9 -0.909 -10.224 -10.313 1.00 0.00 C ATOM 132 CG GLU A 9 0.215 -11.247 -10.077 1.00 0.00 C ATOM 133 CD GLU A 9 0.246 -12.354 -11.135 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.458 -12.255 -12.171 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.966 -13.360 -10.918 1.00 0.00 O ATOM 0 H GLU A 9 -1.024 -10.633 -7.886 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.189 -8.405 -9.433 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.859 -10.758 -10.335 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.768 -9.783 -11.300 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.175 -10.730 -10.071 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.089 -11.696 -9.092 1.00 0.00 H new ATOM 142 N GLY A 10 -2.348 -7.612 -10.674 1.00 0.00 N ATOM 143 CA GLY A 10 -3.394 -6.670 -11.050 1.00 0.00 C ATOM 144 C GLY A 10 -3.123 -5.221 -10.593 1.00 0.00 C ATOM 145 O GLY A 10 -3.876 -4.301 -10.938 1.00 0.00 O ATOM 0 H GLY A 10 -1.628 -7.708 -11.390 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.509 -6.683 -12.134 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.340 -7.004 -10.625 1.00 0.00 H new ATOM 149 N HIS A 11 -2.054 -5.026 -9.809 1.00 0.00 N ATOM 150 CA HIS A 11 -1.578 -3.745 -9.283 1.00 0.00 C ATOM 151 C HIS A 11 -0.042 -3.687 -9.117 1.00 0.00 C ATOM 152 O HIS A 11 0.666 -4.588 -9.574 1.00 0.00 O ATOM 153 CB HIS A 11 -2.313 -3.436 -7.974 1.00 0.00 C ATOM 154 CG HIS A 11 -2.028 -4.319 -6.777 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.754 -5.384 -6.309 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.126 -4.029 -5.801 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.263 -5.736 -5.106 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.208 -4.967 -4.753 1.00 0.00 N ATOM 0 H HIS A 11 -1.467 -5.804 -9.509 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.808 -2.971 -10.016 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.081 -2.408 -7.695 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.384 -3.478 -8.173 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.441 -3.194 -5.826 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.662 -6.534 -4.498 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.615 -5.047 -3.927 1.00 0.00 H new ATOM 166 N GLN A 12 0.480 -2.616 -8.497 1.00 0.00 N ATOM 167 CA GLN A 12 1.910 -2.401 -8.237 1.00 0.00 C ATOM 168 C GLN A 12 2.205 -1.714 -6.892 1.00 0.00 C ATOM 169 O GLN A 12 2.998 -2.242 -6.125 1.00 0.00 O ATOM 170 CB GLN A 12 2.530 -1.590 -9.382 1.00 0.00 C ATOM 171 CG GLN A 12 4.054 -1.813 -9.506 1.00 0.00 C ATOM 172 CD GLN A 12 4.835 -0.507 -9.672 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.687 -0.157 -8.870 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.596 0.277 -10.703 1.00 0.00 N ATOM 0 H GLN A 12 -0.102 -1.852 -8.152 1.00 0.00 H new ATOM 0 HA GLN A 12 2.361 -3.392 -8.178 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.048 -1.865 -10.320 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.333 -0.530 -9.221 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.413 -2.335 -8.619 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.253 -2.461 -10.360 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.891 0.014 -11.391 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.116 1.147 -10.813 1.00 0.00 H new ATOM 183 N MET A 13 1.586 -0.553 -6.619 1.00 0.00 N ATOM 184 CA MET A 13 1.751 0.248 -5.382 1.00 0.00 C ATOM 185 C MET A 13 0.540 1.157 -5.124 1.00 0.00 C ATOM 186 O MET A 13 -0.024 1.159 -4.034 1.00 0.00 O ATOM 187 CB MET A 13 2.983 1.172 -5.465 1.00 0.00 C ATOM 188 CG MET A 13 4.328 0.460 -5.614 1.00 0.00 C ATOM 189 SD MET A 13 5.786 1.511 -5.342 1.00 0.00 S ATOM 190 CE MET A 13 5.533 2.816 -6.569 1.00 0.00 C ATOM 0 H MET A 13 0.932 -0.126 -7.274 1.00 0.00 H new ATOM 0 HA MET A 13 1.864 -0.479 -4.578 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.853 1.847 -6.311 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.015 1.788 -4.567 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.362 -0.372 -4.911 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.388 0.033 -6.615 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.388 3.492 -6.563 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.430 2.370 -7.558 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.628 3.373 -6.326 1.00 0.00 H new ATOM 200 N LYS A 14 0.104 1.897 -6.155 1.00 0.00 N ATOM 201 CA LYS A 14 -1.046 2.828 -6.146 1.00 0.00 C ATOM 202 C LYS A 14 -2.283 2.236 -5.488 1.00 0.00 C ATOM 203 O LYS A 14 -3.034 2.859 -4.752 1.00 0.00 O ATOM 204 CB LYS A 14 -1.484 3.131 -7.595 1.00 0.00 C ATOM 205 CG LYS A 14 -2.366 4.390 -7.754 1.00 0.00 C ATOM 206 CD LYS A 14 -3.825 3.992 -8.049 1.00 0.00 C ATOM 207 CE LYS A 14 -4.764 5.169 -8.332 1.00 0.00 C ATOM 208 NZ LYS A 14 -5.305 5.799 -7.103 1.00 0.00 N ATOM 0 H LYS A 14 0.564 1.864 -7.065 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.704 3.707 -5.599 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.593 3.248 -8.212 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.030 2.271 -7.982 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.323 4.989 -6.844 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.981 5.011 -8.563 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.838 3.320 -8.907 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.213 3.431 -7.199 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.228 5.921 -8.911 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.593 4.823 -8.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.932 6.587 -7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.843 5.094 -6.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.520 6.158 -6.523 1.00 0.00 H new ATOM 222 N ASP A 15 -2.527 1.013 -5.914 1.00 0.00 N ATOM 223 CA ASP A 15 -3.724 0.241 -5.673 1.00 0.00 C ATOM 224 C ASP A 15 -3.526 -0.740 -4.510 1.00 0.00 C ATOM 225 O ASP A 15 -4.506 -1.287 -3.985 1.00 0.00 O ATOM 226 CB ASP A 15 -3.957 -0.512 -6.981 1.00 0.00 C ATOM 227 CG ASP A 15 -5.403 -0.443 -7.459 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.827 0.642 -7.920 1.00 0.00 O ATOM 229 OD2 ASP A 15 -6.133 -1.453 -7.357 1.00 0.00 O ATOM 0 H ASP A 15 -1.847 0.500 -6.475 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.570 0.869 -5.394 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.305 -0.100 -7.752 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.674 -1.556 -6.848 1.00 0.00 H new ATOM 234 N CYS A 16 -2.254 -0.955 -4.139 1.00 0.00 N ATOM 235 CA CYS A 16 -1.844 -1.842 -3.080 1.00 0.00 C ATOM 236 C CYS A 16 -2.337 -1.307 -1.729 1.00 0.00 C ATOM 237 O CYS A 16 -2.715 -0.144 -1.557 1.00 0.00 O ATOM 238 CB CYS A 16 -0.319 -2.070 -3.137 1.00 0.00 C ATOM 239 SG CYS A 16 -0.002 -3.630 -2.286 1.00 0.00 S ATOM 0 H CYS A 16 -1.468 -0.492 -4.595 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.303 -2.822 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.028 -2.114 -4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.214 -1.250 -2.656 1.00 0.00 H new ATOM 0 HG CYS A 16 0.803 -4.358 -3.001 1.00 0.00 H new