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 -136:sc= 1.28 USER MOD Set 1.2: A 6 CYS SG : rot -127:sc= -0.475! USER MOD Set 1.3: A 11 HIS : no HD1:sc= -1.4! C(o=0.78!,f=-13!) USER MOD Set 1.4: A 16 CYS SG : rot 140:sc= 1.38 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.106) USER MOD Single : A 12 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.14) USER MOD Single : A 13 MET CE :methyl -117:sc= -0.382 (180deg=-0.898) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.547 -8.057 -11.751 1.00 0.00 N ATOM 26 CA GLY A 2 2.603 -7.923 -10.630 1.00 0.00 C ATOM 27 C GLY A 2 3.148 -7.094 -9.459 1.00 0.00 C ATOM 28 O GLY A 2 4.280 -6.621 -9.520 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.685 -7.462 -10.993 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.339 -8.917 -10.268 1.00 0.00 H new ATOM 32 N CYS A 3 2.365 -6.951 -8.379 1.00 0.00 N ATOM 33 CA CYS A 3 2.770 -6.228 -7.172 1.00 0.00 C ATOM 34 C CYS A 3 4.074 -6.778 -6.587 1.00 0.00 C ATOM 35 O CYS A 3 4.324 -7.987 -6.562 1.00 0.00 O ATOM 36 CB CYS A 3 1.598 -6.212 -6.178 1.00 0.00 C ATOM 37 SG CYS A 3 1.855 -5.233 -4.679 1.00 0.00 S ATOM 0 H CYS A 3 1.424 -7.340 -8.322 1.00 0.00 H new ATOM 0 HA CYS A 3 3.001 -5.193 -7.423 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.715 -5.831 -6.692 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.379 -7.239 -5.886 1.00 0.00 H new ATOM 0 HG CYS A 3 1.427 -5.898 -3.647 1.00 0.00 H new ATOM 42 N TRP A 4 4.901 -5.850 -6.115 1.00 0.00 N ATOM 43 CA TRP A 4 6.159 -6.123 -5.418 1.00 0.00 C ATOM 44 C TRP A 4 5.973 -6.042 -3.898 1.00 0.00 C ATOM 45 O TRP A 4 6.732 -6.641 -3.142 1.00 0.00 O ATOM 46 CB TRP A 4 7.233 -5.135 -5.908 1.00 0.00 C ATOM 47 CG TRP A 4 7.329 -4.931 -7.391 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.082 -5.863 -8.339 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.626 -3.699 -8.120 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.147 -5.284 -9.589 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.439 -3.941 -9.513 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.007 -2.394 -7.741 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.553 -2.927 -10.470 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.156 -1.373 -8.701 1.00 0.00 C ATOM 55 CH2 TRP A 4 7.909 -1.631 -10.061 1.00 0.00 C ATOM 0 H TRP A 4 4.710 -4.853 -6.209 1.00 0.00 H new ATOM 0 HA TRP A 4 6.485 -7.138 -5.645 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.044 -4.168 -5.442 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.203 -5.479 -5.548 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.866 -6.904 -8.146 1.00 0.00 H new ATOM 0 HE1 TRP A 4 6.997 -5.789 -10.462 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.187 -2.174 -6.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.369 -3.138 -11.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.462 -0.385 -8.390 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.993 -0.837 -10.788 1.00 0.00 H new ATOM 66 N LYS A 5 4.941 -5.327 -3.436 1.00 0.00 N ATOM 67 CA LYS A 5 4.707 -5.035 -2.017 1.00 0.00 C ATOM 68 C LYS A 5 4.234 -6.279 -1.275 1.00 0.00 C ATOM 69 O LYS A 5 4.829 -6.689 -0.277 1.00 0.00 O ATOM 70 CB LYS A 5 3.657 -3.921 -1.886 1.00 0.00 C ATOM 71 CG LYS A 5 3.794 -2.734 -2.848 1.00 0.00 C ATOM 72 CD LYS A 5 5.025 -1.895 -2.534 1.00 0.00 C ATOM 73 CE LYS A 5 6.175 -2.087 -3.528 1.00 0.00 C ATOM 74 NZ LYS A 5 7.446 -2.429 -2.856 1.00 0.00 N ATOM 0 H LYS A 5 4.231 -4.927 -4.050 1.00 0.00 H new ATOM 0 HA LYS A 5 5.647 -4.708 -1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.671 -4.363 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.691 -3.539 -0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.855 -3.101 -3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.902 -2.110 -2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.742 -0.843 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.377 -2.144 -1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.915 -2.877 -4.233 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.307 -1.174 -4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.194 -2.549 -3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.710 -1.664 -2.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.330 -3.315 -2.324 1.00 0.00 H new ATOM 88 N CYS A 6 3.178 -6.864 -1.828 1.00 0.00 N ATOM 89 CA CYS A 6 2.452 -8.020 -1.326 1.00 0.00 C ATOM 90 C CYS A 6 2.667 -9.265 -2.212 1.00 0.00 C ATOM 91 O CYS A 6 2.739 -10.389 -1.708 1.00 0.00 O ATOM 92 CB CYS A 6 0.983 -7.585 -1.177 1.00 0.00 C ATOM 93 SG CYS A 6 0.253 -7.081 -2.763 1.00 0.00 S ATOM 0 H CYS A 6 2.780 -6.517 -2.701 1.00 0.00 H new ATOM 0 HA CYS A 6 2.826 -8.340 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.403 -8.407 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.921 -6.757 -0.471 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.279 -5.901 -2.640 1.00 0.00 H new ATOM 98 N GLY A 7 2.830 -9.073 -3.527 1.00 0.00 N ATOM 99 CA GLY A 7 2.987 -10.141 -4.528 1.00 0.00 C ATOM 100 C GLY A 7 1.746 -10.387 -5.400 1.00 0.00 C ATOM 101 O GLY A 7 1.727 -11.327 -6.198 1.00 0.00 O ATOM 0 H GLY A 7 2.857 -8.140 -3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.827 -9.893 -5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.244 -11.068 -4.014 1.00 0.00 H new ATOM 105 N LYS A 8 0.699 -9.571 -5.249 1.00 0.00 N ATOM 106 CA LYS A 8 -0.601 -9.669 -5.940 1.00 0.00 C ATOM 107 C LYS A 8 -0.629 -8.916 -7.254 1.00 0.00 C ATOM 108 O LYS A 8 -0.581 -7.695 -7.317 1.00 0.00 O ATOM 109 CB LYS A 8 -1.666 -9.112 -4.984 1.00 0.00 C ATOM 110 CG LYS A 8 -1.983 -10.035 -3.792 1.00 0.00 C ATOM 111 CD LYS A 8 -2.938 -9.356 -2.795 1.00 0.00 C ATOM 112 CE LYS A 8 -3.043 -10.130 -1.468 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.492 -9.368 -0.318 1.00 0.00 N ATOM 0 H LYS A 8 0.732 -8.779 -4.607 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.791 -10.712 -6.192 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.329 -8.148 -4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.583 -8.931 -5.544 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.431 -10.960 -4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.058 -10.307 -3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.591 -8.342 -2.595 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.928 -9.271 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.088 -10.370 -1.273 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.511 -11.077 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.116 -10.031 0.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.728 -8.744 -0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.246 -8.795 0.112 1.00 0.00 H new ATOM 127 N GLU A 9 -0.745 -9.671 -8.329 1.00 0.00 N ATOM 128 CA GLU A 9 -0.868 -9.111 -9.662 1.00 0.00 C ATOM 129 C GLU A 9 -2.148 -8.278 -9.855 1.00 0.00 C ATOM 130 O GLU A 9 -3.041 -8.254 -9.005 1.00 0.00 O ATOM 131 CB GLU A 9 -0.804 -10.224 -10.692 1.00 0.00 C ATOM 132 CG GLU A 9 0.171 -11.384 -10.435 1.00 0.00 C ATOM 133 CD GLU A 9 0.236 -12.289 -11.667 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.842 -12.756 -12.106 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.343 -12.510 -12.225 1.00 0.00 O ATOM 0 H GLU A 9 -0.757 -10.691 -8.304 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.032 -8.425 -9.798 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.805 -10.644 -10.794 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.547 -9.777 -11.652 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.163 -10.994 -10.206 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.153 -11.958 -9.567 1.00 0.00 H new ATOM 142 N GLY A 10 -2.238 -7.570 -10.976 1.00 0.00 N ATOM 143 CA GLY A 10 -3.345 -6.666 -11.290 1.00 0.00 C ATOM 144 C GLY A 10 -3.175 -5.242 -10.724 1.00 0.00 C ATOM 145 O GLY A 10 -3.864 -4.305 -11.145 1.00 0.00 O ATOM 0 H GLY A 10 -1.530 -7.608 -11.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.454 -6.604 -12.373 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.270 -7.092 -10.901 1.00 0.00 H new ATOM 149 N HIS A 11 -2.233 -5.070 -9.790 1.00 0.00 N ATOM 150 CA HIS A 11 -1.807 -3.803 -9.192 1.00 0.00 C ATOM 151 C HIS A 11 -0.292 -3.777 -8.919 1.00 0.00 C ATOM 152 O HIS A 11 0.418 -4.702 -9.318 1.00 0.00 O ATOM 153 CB HIS A 11 -2.598 -3.547 -7.905 1.00 0.00 C ATOM 154 CG HIS A 11 -2.293 -4.455 -6.740 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.983 -5.561 -6.322 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.367 -4.193 -5.778 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.465 -5.950 -5.145 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.414 -5.182 -4.781 1.00 0.00 N ATOM 0 H HIS A 11 -1.716 -5.863 -9.409 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.014 -3.005 -9.905 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.419 -2.518 -7.593 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.660 -3.630 -8.134 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.694 -3.348 -5.780 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.843 -6.776 -4.561 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.800 -5.294 -3.974 1.00 0.00 H new ATOM 166 N GLN A 12 0.209 -2.713 -8.268 1.00 0.00 N ATOM 167 CA GLN A 12 1.632 -2.572 -7.950 1.00 0.00 C ATOM 168 C GLN A 12 1.984 -1.782 -6.673 1.00 0.00 C ATOM 169 O GLN A 12 2.834 -2.240 -5.922 1.00 0.00 O ATOM 170 CB GLN A 12 2.323 -1.981 -9.182 1.00 0.00 C ATOM 171 CG GLN A 12 3.783 -2.436 -9.290 1.00 0.00 C ATOM 172 CD GLN A 12 4.312 -2.123 -10.686 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.303 -2.958 -11.577 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.687 -0.898 -10.975 1.00 0.00 N ATOM 0 H GLN A 12 -0.363 -1.931 -7.950 1.00 0.00 H new ATOM 0 HA GLN A 12 1.996 -3.571 -7.709 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.782 -2.279 -10.080 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.284 -0.893 -9.133 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.389 -1.930 -8.538 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.857 -3.505 -9.093 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.702 -0.184 -10.247 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.963 -0.661 -11.928 1.00 0.00 H new ATOM 183 N MET A 13 1.367 -0.620 -6.416 1.00 0.00 N ATOM 184 CA MET A 13 1.528 0.217 -5.201 1.00 0.00 C ATOM 185 C MET A 13 0.337 1.172 -4.991 1.00 0.00 C ATOM 186 O MET A 13 -0.190 1.288 -3.890 1.00 0.00 O ATOM 187 CB MET A 13 2.780 1.112 -5.272 1.00 0.00 C ATOM 188 CG MET A 13 4.099 0.404 -5.562 1.00 0.00 C ATOM 189 SD MET A 13 5.506 1.531 -5.528 1.00 0.00 S ATOM 190 CE MET A 13 6.693 0.554 -6.470 1.00 0.00 C ATOM 0 H MET A 13 0.708 -0.211 -7.078 1.00 0.00 H new ATOM 0 HA MET A 13 1.605 -0.499 -4.382 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.619 1.865 -6.043 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.877 1.641 -4.324 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.253 -0.387 -4.828 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.044 -0.075 -6.540 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.544 0.305 -5.836 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.217 -0.364 -6.815 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.037 1.129 -7.329 1.00 0.00 H new ATOM 200 N LYS A 14 -0.121 1.828 -6.070 1.00 0.00 N ATOM 201 CA LYS A 14 -1.270 2.768 -6.152 1.00 0.00 C ATOM 202 C LYS A 14 -2.552 2.278 -5.478 1.00 0.00 C ATOM 203 O LYS A 14 -3.445 3.011 -5.042 1.00 0.00 O ATOM 204 CB LYS A 14 -1.668 2.896 -7.642 1.00 0.00 C ATOM 205 CG LYS A 14 -2.152 4.295 -8.065 1.00 0.00 C ATOM 206 CD LYS A 14 -3.685 4.350 -8.231 1.00 0.00 C ATOM 207 CE LYS A 14 -4.108 4.720 -9.656 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.047 6.178 -9.882 1.00 0.00 N ATOM 0 H LYS A 14 0.329 1.712 -6.978 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.931 3.681 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.811 2.623 -8.257 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.457 2.174 -7.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.842 5.027 -7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.675 4.575 -9.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.111 3.381 -7.969 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.097 5.078 -7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.460 4.213 -10.371 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.123 4.365 -9.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.340 6.391 -10.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.684 6.660 -9.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.074 6.512 -9.733 1.00 0.00 H new ATOM 222 N ASP A 15 -2.667 0.974 -5.608 1.00 0.00 N ATOM 223 CA ASP A 15 -3.839 0.137 -5.480 1.00 0.00 C ATOM 224 C ASP A 15 -3.579 -0.996 -4.481 1.00 0.00 C ATOM 225 O ASP A 15 -4.498 -1.736 -4.119 1.00 0.00 O ATOM 226 CB ASP A 15 -4.065 -0.433 -6.879 1.00 0.00 C ATOM 227 CG ASP A 15 -5.470 -0.172 -7.399 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.380 -1.003 -7.163 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.672 0.861 -8.076 1.00 0.00 O ATOM 0 H ASP A 15 -1.846 0.411 -5.832 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.703 0.691 -5.114 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.341 0.004 -7.566 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.882 -1.507 -6.863 1.00 0.00 H new ATOM 234 N CYS A 16 -2.315 -1.134 -4.069 1.00 0.00 N ATOM 235 CA CYS A 16 -1.897 -1.995 -2.991 1.00 0.00 C ATOM 236 C CYS A 16 -2.275 -1.349 -1.643 1.00 0.00 C ATOM 237 O CYS A 16 -2.758 -0.214 -1.555 1.00 0.00 O ATOM 238 CB CYS A 16 -0.387 -2.251 -3.109 1.00 0.00 C ATOM 239 SG CYS A 16 -0.060 -3.864 -2.363 1.00 0.00 S ATOM 0 H CYS A 16 -1.541 -0.628 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.405 -2.958 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.075 -2.240 -4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.177 -1.470 -2.599 1.00 0.00 H new ATOM 0 HG CYS A 16 0.814 -4.505 -3.081 1.00 0.00 H new