USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 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 -145:sc= 2.57 USER MOD Set 1.2: A 6 CYS SG : rot -135:sc= 1.32 USER MOD Set 1.3: A 8 LYS NZ :NH3+ -121:sc= 0.321 (180deg=-0.941) USER MOD Set 1.4: A 11 HIS : no HD1:sc= -2.07 K(o=3.2,f=-9.6!) USER MOD Set 1.5: A 16 CYS SG : rot 125:sc= 1.03! USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.172 K(o=-0.17,f=-0.74) USER MOD Single : A 13 MET CE :methyl -172:sc= 0 (180deg=-0.0806) USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0122) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.411 -7.913 -11.824 1.00 0.00 N ATOM 26 CA GLY A 2 2.548 -7.828 -10.632 1.00 0.00 C ATOM 27 C GLY A 2 2.954 -6.744 -9.619 1.00 0.00 C ATOM 28 O GLY A 2 3.747 -5.855 -9.934 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.524 -7.639 -10.955 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.550 -8.795 -10.129 1.00 0.00 H new ATOM 32 N CYS A 3 2.417 -6.855 -8.397 1.00 0.00 N ATOM 33 CA CYS A 3 2.841 -6.101 -7.215 1.00 0.00 C ATOM 34 C CYS A 3 4.190 -6.619 -6.717 1.00 0.00 C ATOM 35 O CYS A 3 4.440 -7.832 -6.638 1.00 0.00 O ATOM 36 CB CYS A 3 1.733 -6.195 -6.157 1.00 0.00 C ATOM 37 SG CYS A 3 2.052 -5.347 -4.580 1.00 0.00 S ATOM 0 H CYS A 3 1.648 -7.496 -8.200 1.00 0.00 H new ATOM 0 HA CYS A 3 2.989 -5.048 -7.455 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.816 -5.789 -6.585 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.548 -7.249 -5.948 1.00 0.00 H new ATOM 0 HG CYS A 3 1.522 -6.027 -3.607 1.00 0.00 H new ATOM 42 N TRP A 4 5.050 -5.672 -6.364 1.00 0.00 N ATOM 43 CA TRP A 4 6.365 -5.922 -5.774 1.00 0.00 C ATOM 44 C TRP A 4 6.363 -5.655 -4.267 1.00 0.00 C ATOM 45 O TRP A 4 7.274 -6.094 -3.566 1.00 0.00 O ATOM 46 CB TRP A 4 7.414 -5.105 -6.537 1.00 0.00 C ATOM 47 CG TRP A 4 7.393 -5.287 -8.031 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.115 -6.434 -8.690 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.630 -4.295 -9.074 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.141 -6.221 -10.051 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.478 -4.924 -10.346 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.984 -2.930 -9.079 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.677 -4.246 -11.551 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.172 -2.231 -10.288 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.019 -2.885 -11.522 1.00 0.00 C ATOM 0 H TRP A 4 4.849 -4.679 -6.483 1.00 0.00 H new ATOM 0 HA TRP A 4 6.624 -6.976 -5.874 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.265 -4.049 -6.312 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.403 -5.374 -6.166 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.903 -7.382 -8.217 1.00 0.00 H new ATOM 0 HE1 TRP A 4 6.936 -6.936 -10.749 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.113 -2.412 -8.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.569 -4.763 -12.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.436 -1.184 -10.266 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.164 -2.343 -12.445 1.00 0.00 H new ATOM 66 N LYS A 5 5.321 -4.988 -3.747 1.00 0.00 N ATOM 67 CA LYS A 5 5.175 -4.674 -2.321 1.00 0.00 C ATOM 68 C LYS A 5 4.681 -5.888 -1.544 1.00 0.00 C ATOM 69 O LYS A 5 5.362 -6.361 -0.630 1.00 0.00 O ATOM 70 CB LYS A 5 4.249 -3.456 -2.120 1.00 0.00 C ATOM 71 CG LYS A 5 4.554 -2.229 -3.002 1.00 0.00 C ATOM 72 CD LYS A 5 6.034 -1.860 -3.156 1.00 0.00 C ATOM 73 CE LYS A 5 6.764 -1.733 -1.820 1.00 0.00 C ATOM 74 NZ LYS A 5 8.165 -2.192 -1.878 1.00 0.00 N ATOM 0 H LYS A 5 4.546 -4.647 -4.316 1.00 0.00 H new ATOM 0 HA LYS A 5 6.156 -4.411 -1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.222 -3.769 -2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.303 -3.151 -1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.140 -2.408 -3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.027 -1.369 -2.588 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.530 -2.618 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.112 -0.917 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.743 -0.692 -1.499 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.230 -2.310 -1.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.606 -2.081 -0.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.191 -3.194 -2.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.687 -1.625 -2.576 1.00 0.00 H new ATOM 88 N CYS A 6 3.533 -6.420 -1.959 1.00 0.00 N ATOM 89 CA CYS A 6 2.835 -7.516 -1.296 1.00 0.00 C ATOM 90 C CYS A 6 2.867 -8.841 -2.079 1.00 0.00 C ATOM 91 O CYS A 6 2.784 -9.909 -1.473 1.00 0.00 O ATOM 92 CB CYS A 6 1.417 -7.045 -0.961 1.00 0.00 C ATOM 93 SG CYS A 6 0.361 -6.898 -2.433 1.00 0.00 S ATOM 0 H CYS A 6 3.049 -6.088 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 6 3.363 -7.761 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.962 -7.745 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.469 -6.079 -0.458 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.297 -5.778 -2.385 1.00 0.00 H new ATOM 98 N GLY A 7 3.041 -8.800 -3.406 1.00 0.00 N ATOM 99 CA GLY A 7 3.025 -9.997 -4.265 1.00 0.00 C ATOM 100 C GLY A 7 1.642 -10.350 -4.833 1.00 0.00 C ATOM 101 O GLY A 7 1.384 -11.506 -5.173 1.00 0.00 O ATOM 0 H GLY A 7 3.198 -7.933 -3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.717 -9.844 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.397 -10.846 -3.692 1.00 0.00 H new ATOM 105 N LYS A 8 0.734 -9.369 -4.896 1.00 0.00 N ATOM 106 CA LYS A 8 -0.615 -9.455 -5.475 1.00 0.00 C ATOM 107 C LYS A 8 -0.700 -8.821 -6.843 1.00 0.00 C ATOM 108 O LYS A 8 -0.642 -7.610 -7.013 1.00 0.00 O ATOM 109 CB LYS A 8 -1.599 -8.769 -4.523 1.00 0.00 C ATOM 110 CG LYS A 8 -1.798 -9.521 -3.194 1.00 0.00 C ATOM 111 CD LYS A 8 -2.727 -8.729 -2.263 1.00 0.00 C ATOM 112 CE LYS A 8 -2.583 -9.136 -0.796 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.390 -8.510 -0.187 1.00 0.00 N ATOM 0 H LYS A 8 0.931 -8.440 -4.523 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.864 -10.509 -5.600 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.243 -7.761 -4.310 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.563 -8.668 -5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.221 -10.507 -3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.834 -9.677 -2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.513 -7.665 -2.363 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.760 -8.877 -2.577 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.475 -8.841 -0.244 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.507 -10.221 -0.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.751 -9.251 0.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.896 -7.938 -0.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.683 -7.901 0.603 1.00 0.00 H new ATOM 127 N GLU A 9 -0.924 -9.670 -7.826 1.00 0.00 N ATOM 128 CA GLU A 9 -1.085 -9.245 -9.198 1.00 0.00 C ATOM 129 C GLU A 9 -2.313 -8.342 -9.397 1.00 0.00 C ATOM 130 O GLU A 9 -3.209 -8.265 -8.552 1.00 0.00 O ATOM 131 CB GLU A 9 -1.129 -10.454 -10.125 1.00 0.00 C ATOM 132 CG GLU A 9 -0.289 -11.674 -9.700 1.00 0.00 C ATOM 133 CD GLU A 9 -0.165 -12.761 -10.777 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.803 -12.688 -11.857 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.557 -13.759 -10.527 1.00 0.00 O ATOM 0 H GLU A 9 -0.999 -10.678 -7.693 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.216 -8.639 -9.455 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.167 -10.771 -10.223 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.797 -10.138 -11.114 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.710 -11.335 -9.426 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.733 -12.113 -8.807 1.00 0.00 H new ATOM 142 N GLY A 10 -2.343 -7.641 -10.524 1.00 0.00 N ATOM 143 CA GLY A 10 -3.385 -6.686 -10.879 1.00 0.00 C ATOM 144 C GLY A 10 -3.059 -5.230 -10.501 1.00 0.00 C ATOM 145 O GLY A 10 -3.751 -4.322 -10.966 1.00 0.00 O ATOM 0 H GLY A 10 -1.620 -7.724 -11.238 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.562 -6.740 -11.953 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.313 -6.978 -10.388 1.00 0.00 H new ATOM 149 N HIS A 11 -2.015 -5.001 -9.689 1.00 0.00 N ATOM 150 CA HIS A 11 -1.521 -3.687 -9.250 1.00 0.00 C ATOM 151 C HIS A 11 0.022 -3.610 -9.162 1.00 0.00 C ATOM 152 O HIS A 11 0.700 -4.509 -9.667 1.00 0.00 O ATOM 153 CB HIS A 11 -2.197 -3.315 -7.923 1.00 0.00 C ATOM 154 CG HIS A 11 -1.968 -4.216 -6.725 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.842 -5.122 -6.180 1.00 0.00 N ATOM 156 CD2 HIS A 11 -0.950 -4.097 -5.826 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.330 -5.559 -5.015 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.127 -4.998 -4.753 1.00 0.00 N ATOM 0 H HIS A 11 -1.464 -5.767 -9.301 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.790 -2.953 -10.010 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.869 -2.311 -7.652 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.271 -3.263 -8.100 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.123 -3.409 -5.921 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.820 -6.271 -4.368 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.500 -5.181 -3.970 1.00 0.00 H new ATOM 166 N GLN A 12 0.582 -2.541 -8.563 1.00 0.00 N ATOM 167 CA GLN A 12 2.023 -2.364 -8.332 1.00 0.00 C ATOM 168 C GLN A 12 2.356 -1.753 -6.959 1.00 0.00 C ATOM 169 O GLN A 12 3.005 -2.423 -6.166 1.00 0.00 O ATOM 170 CB GLN A 12 2.663 -1.547 -9.462 1.00 0.00 C ATOM 171 CG GLN A 12 4.185 -1.821 -9.549 1.00 0.00 C ATOM 172 CD GLN A 12 5.057 -0.567 -9.604 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.949 -0.363 -8.793 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.865 0.314 -10.554 1.00 0.00 N ATOM 0 H GLN A 12 0.027 -1.758 -8.218 1.00 0.00 H new ATOM 0 HA GLN A 12 2.452 -3.366 -8.330 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.189 -1.798 -10.411 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.490 -0.485 -9.291 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.483 -2.417 -8.686 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.382 -2.423 -10.436 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.128 0.168 -11.243 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.453 1.146 -10.604 1.00 0.00 H new ATOM 183 N MET A 13 1.911 -0.519 -6.669 1.00 0.00 N ATOM 184 CA MET A 13 2.090 0.156 -5.362 1.00 0.00 C ATOM 185 C MET A 13 0.884 1.035 -5.010 1.00 0.00 C ATOM 186 O MET A 13 0.262 0.829 -3.974 1.00 0.00 O ATOM 187 CB MET A 13 3.358 1.036 -5.309 1.00 0.00 C ATOM 188 CG MET A 13 4.626 0.403 -5.882 1.00 0.00 C ATOM 189 SD MET A 13 6.117 1.435 -5.728 1.00 0.00 S ATOM 190 CE MET A 13 5.738 2.754 -6.907 1.00 0.00 C ATOM 0 H MET A 13 1.406 0.053 -7.346 1.00 0.00 H new ATOM 0 HA MET A 13 2.191 -0.651 -4.636 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.159 1.961 -5.850 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.547 1.308 -4.270 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.803 -0.547 -5.378 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.461 0.179 -6.936 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.614 3.390 -7.035 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.464 2.316 -7.867 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.907 3.351 -6.530 1.00 0.00 H new ATOM 200 N LYS A 14 0.492 1.954 -5.909 1.00 0.00 N ATOM 201 CA LYS A 14 -0.685 2.853 -5.817 1.00 0.00 C ATOM 202 C LYS A 14 -1.881 2.206 -5.121 1.00 0.00 C ATOM 203 O LYS A 14 -2.497 2.748 -4.208 1.00 0.00 O ATOM 204 CB LYS A 14 -1.206 3.158 -7.257 1.00 0.00 C ATOM 205 CG LYS A 14 -2.150 4.373 -7.354 1.00 0.00 C ATOM 206 CD LYS A 14 -3.123 4.264 -8.538 1.00 0.00 C ATOM 207 CE LYS A 14 -4.182 5.375 -8.611 1.00 0.00 C ATOM 208 NZ LYS A 14 -5.117 5.357 -7.461 1.00 0.00 N ATOM 0 H LYS A 14 1.015 2.103 -6.772 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.346 3.728 -5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.350 3.326 -7.911 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.727 2.278 -7.634 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.717 4.464 -6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.558 5.283 -7.456 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.548 4.270 -9.464 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.631 3.301 -8.484 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.683 6.343 -8.652 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.749 5.269 -9.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.839 6.095 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.579 4.427 -7.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.590 5.537 -6.582 1.00 0.00 H new ATOM 222 N ASP A 15 -2.172 1.044 -5.683 1.00 0.00 N ATOM 223 CA ASP A 15 -3.369 0.240 -5.604 1.00 0.00 C ATOM 224 C ASP A 15 -3.174 -0.931 -4.642 1.00 0.00 C ATOM 225 O ASP A 15 -4.130 -1.649 -4.320 1.00 0.00 O ATOM 226 CB ASP A 15 -3.596 -0.296 -7.019 1.00 0.00 C ATOM 227 CG ASP A 15 -4.900 0.135 -7.689 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.997 -0.280 -7.234 1.00 0.00 O ATOM 229 OD2 ASP A 15 -4.849 0.828 -8.729 1.00 0.00 O ATOM 0 H ASP A 15 -1.481 0.590 -6.281 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.213 0.825 -5.239 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.764 0.023 -7.646 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.570 -1.385 -6.984 1.00 0.00 H new ATOM 234 N CYS A 16 -1.922 -1.145 -4.223 1.00 0.00 N ATOM 235 CA CYS A 16 -1.618 -2.042 -3.147 1.00 0.00 C ATOM 236 C CYS A 16 -2.261 -1.502 -1.854 1.00 0.00 C ATOM 237 O CYS A 16 -2.687 -0.353 -1.746 1.00 0.00 O ATOM 238 CB CYS A 16 -0.099 -2.283 -3.099 1.00 0.00 C ATOM 239 SG CYS A 16 0.125 -3.809 -2.168 1.00 0.00 S ATOM 0 H CYS A 16 -1.104 -0.693 -4.632 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.051 -3.032 -3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.315 -2.373 -4.103 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.414 -1.451 -2.616 1.00 0.00 H new ATOM 0 HG CYS A 16 0.815 -4.652 -2.877 1.00 0.00 H new