USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 1 SER N :NH3+ 162:sc= 2.61 (180deg=1.65) USER MOD Single : A 1 SER OG : rot -38:sc= 1.13 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0449 X(o=-0.045,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0505 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.011 9.609 -0.319 1.00 0.00 N ATOM 2 CA SER A 1 -3.187 8.918 0.970 1.00 0.00 C ATOM 3 C SER A 1 -2.824 7.433 0.847 1.00 0.00 C ATOM 4 O SER A 1 -2.703 6.933 -0.268 1.00 0.00 O ATOM 5 CB SER A 1 -4.626 9.119 1.431 1.00 0.00 C ATOM 6 OG SER A 1 -5.519 8.325 0.670 1.00 0.00 O ATOM 0 H1 SER A 1 -3.535 10.507 -0.306 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.001 9.800 -0.476 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.373 9.008 -1.087 1.00 0.00 H new ATOM 0 HA SER A 1 -2.514 9.338 1.717 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.713 8.860 2.486 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.898 10.170 1.337 1.00 0.00 H new ATOM 0 HG SER A 1 -5.230 8.313 -0.266 1.00 0.00 H new ATOM 14 N TRP A 2 -2.674 6.694 1.955 1.00 0.00 N ATOM 15 CA TRP A 2 -2.308 5.267 1.896 1.00 0.00 C ATOM 16 C TRP A 2 -3.534 4.358 1.996 1.00 0.00 C ATOM 17 O TRP A 2 -4.425 4.593 2.810 1.00 0.00 O ATOM 18 CB TRP A 2 -1.271 4.900 2.967 1.00 0.00 C ATOM 19 CG TRP A 2 0.051 5.586 2.801 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.471 6.639 3.535 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.162 5.254 1.904 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.750 6.989 3.156 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.231 6.162 2.165 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.411 4.245 0.944 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.454 6.112 1.482 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.640 4.174 0.255 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.654 5.116 0.511 1.00 0.00 C ATOM 0 H TRP A 2 -2.799 7.056 2.900 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.853 5.103 0.919 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.675 5.147 3.949 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.113 3.822 2.950 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.107 7.132 4.302 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.275 7.765 3.560 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.644 3.514 0.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.232 6.829 1.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.804 3.393 -0.473 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.583 5.073 -0.037 1.00 0.00 H new ATOM 38 N THR A 3 -3.544 3.287 1.197 1.00 0.00 N ATOM 39 CA THR A 3 -4.542 2.207 1.233 1.00 0.00 C ATOM 40 C THR A 3 -3.902 0.856 0.886 1.00 0.00 C ATOM 41 O THR A 3 -2.768 0.802 0.411 1.00 0.00 O ATOM 42 CB THR A 3 -5.703 2.554 0.292 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.808 1.734 0.587 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.365 2.373 -1.187 1.00 0.00 C ATOM 0 H THR A 3 -2.833 3.140 0.481 1.00 0.00 H new ATOM 0 HA THR A 3 -4.938 2.113 2.244 1.00 0.00 H new ATOM 0 HB THR A 3 -5.922 3.609 0.457 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.550 1.957 -0.013 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.232 2.636 -1.793 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.528 3.019 -1.451 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.094 1.334 -1.374 1.00 0.00 H new ATOM 52 N TRP A 4 -4.575 -0.244 1.229 1.00 0.00 N ATOM 53 CA TRP A 4 -4.077 -1.610 1.032 1.00 0.00 C ATOM 54 C TRP A 4 -4.340 -2.104 -0.401 1.00 0.00 C ATOM 55 O TRP A 4 -5.341 -1.768 -1.030 1.00 0.00 O ATOM 56 CB TRP A 4 -4.714 -2.503 2.106 1.00 0.00 C ATOM 57 CG TRP A 4 -4.353 -3.965 2.182 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.197 -4.974 1.865 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.173 -4.610 2.769 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.647 -6.182 2.249 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.430 -6.009 2.869 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.942 -4.157 3.292 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.551 -6.904 3.500 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.023 -5.051 3.876 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.334 -6.417 4.003 1.00 0.00 C ATOM 0 H TRP A 4 -5.499 -0.212 1.660 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.994 -1.643 1.146 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.482 -2.061 3.075 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.795 -2.442 1.979 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.156 -4.853 1.384 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.088 -7.089 2.093 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.700 -3.105 3.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.807 -7.949 3.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.071 -4.684 4.230 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.639 -7.089 4.486 1.00 0.00 H new ATOM 76 N GLU A 5 -3.409 -2.908 -0.914 1.00 0.00 N ATOM 77 CA GLU A 5 -3.313 -3.383 -2.299 1.00 0.00 C ATOM 78 C GLU A 5 -3.517 -4.910 -2.377 1.00 0.00 C ATOM 79 O GLU A 5 -3.006 -5.577 -3.272 1.00 0.00 O ATOM 80 CB GLU A 5 -1.940 -2.938 -2.848 1.00 0.00 C ATOM 81 CG GLU A 5 -1.942 -2.646 -4.356 1.00 0.00 C ATOM 82 CD GLU A 5 -0.526 -2.519 -4.935 1.00 0.00 C ATOM 83 OE1 GLU A 5 0.377 -2.063 -4.199 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.369 -2.879 -6.121 1.00 0.00 O ATOM 0 H GLU A 5 -2.650 -3.270 -0.337 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.103 -2.951 -2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.618 -2.044 -2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.206 -3.716 -2.639 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.473 -3.443 -4.876 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.491 -1.723 -4.543 1.00 0.00 H new ATOM 91 N GLY A 6 -4.201 -5.483 -1.380 1.00 0.00 N ATOM 92 CA GLY A 6 -4.428 -6.918 -1.209 1.00 0.00 C ATOM 93 C GLY A 6 -3.307 -7.649 -0.463 1.00 0.00 C ATOM 94 O GLY A 6 -3.595 -8.648 0.192 1.00 0.00 O ATOM 0 H GLY A 6 -4.630 -4.931 -0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.363 -7.064 -0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.552 -7.374 -2.191 1.00 0.00 H new ATOM 98 N ASN A 7 -2.056 -7.165 -0.534 1.00 0.00 N ATOM 99 CA ASN A 7 -0.898 -7.747 0.170 1.00 0.00 C ATOM 100 C ASN A 7 0.160 -6.742 0.683 1.00 0.00 C ATOM 101 O ASN A 7 1.168 -7.165 1.250 1.00 0.00 O ATOM 102 CB ASN A 7 -0.270 -8.824 -0.741 1.00 0.00 C ATOM 103 CG ASN A 7 0.361 -8.252 -2.002 1.00 0.00 C ATOM 104 OD1 ASN A 7 -0.251 -8.178 -3.053 1.00 0.00 O ATOM 105 ND2 ASN A 7 1.606 -7.826 -1.935 1.00 0.00 N ATOM 0 H ASN A 7 -1.816 -6.345 -1.091 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.281 -8.182 1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.488 -9.369 -0.178 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.038 -9.545 -1.022 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.056 -7.435 -2.762 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.119 -7.887 -1.056 1.00 0.00 H new ATOM 112 N LYS A 8 -0.049 -5.432 0.508 1.00 0.00 N ATOM 113 CA LYS A 8 0.906 -4.358 0.820 1.00 0.00 C ATOM 114 C LYS A 8 0.134 -3.026 0.888 1.00 0.00 C ATOM 115 O LYS A 8 -0.989 -2.959 0.392 1.00 0.00 O ATOM 116 CB LYS A 8 1.973 -4.329 -0.295 1.00 0.00 C ATOM 117 CG LYS A 8 3.247 -3.528 0.044 1.00 0.00 C ATOM 118 CD LYS A 8 4.142 -3.318 -1.185 1.00 0.00 C ATOM 119 CE LYS A 8 3.499 -2.374 -2.208 1.00 0.00 C ATOM 120 NZ LYS A 8 4.349 -2.215 -3.397 1.00 0.00 N ATOM 0 H LYS A 8 -0.926 -5.074 0.129 1.00 0.00 H new ATOM 0 HA LYS A 8 1.400 -4.522 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.258 -5.354 -0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.525 -3.907 -1.195 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.966 -2.559 0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.810 -4.053 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.102 -2.911 -0.869 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.343 -4.280 -1.656 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.525 -2.764 -2.504 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.326 -1.400 -1.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.887 -1.571 -4.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.269 -1.820 -3.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.493 -3.141 -3.847 1.00 0.00 H new ATOM 134 N TRP A 9 0.721 -1.955 1.432 1.00 0.00 N ATOM 135 CA TRP A 9 0.177 -0.586 1.364 1.00 0.00 C ATOM 136 C TRP A 9 0.660 0.145 0.087 1.00 0.00 C ATOM 137 O TRP A 9 1.795 -0.058 -0.337 1.00 0.00 O ATOM 138 CB TRP A 9 0.561 0.156 2.659 1.00 0.00 C ATOM 139 CG TRP A 9 -0.089 -0.387 3.905 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.505 -1.179 4.828 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.438 -0.138 4.415 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.372 -1.431 5.866 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.570 -0.776 5.683 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.543 0.617 3.969 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.729 -0.671 6.468 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.713 0.732 4.744 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.811 0.087 5.989 1.00 0.00 C ATOM 0 H TRP A 9 1.603 -2.011 1.942 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.910 -0.615 1.292 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.643 0.113 2.780 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.294 1.207 2.553 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.514 -1.558 4.763 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.159 -2.027 6.666 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.491 1.117 3.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.788 -1.166 7.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.542 1.321 4.379 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.714 0.174 6.575 1.00 0.00 H new ATOM 158 N THR A 10 -0.184 1.004 -0.511 1.00 0.00 N ATOM 159 CA THR A 10 0.092 1.857 -1.697 1.00 0.00 C ATOM 160 C THR A 10 -0.568 3.244 -1.584 1.00 0.00 C ATOM 161 O THR A 10 -1.447 3.456 -0.746 1.00 0.00 O ATOM 162 CB THR A 10 -0.356 1.161 -2.996 1.00 0.00 C ATOM 163 OG1 THR A 10 0.176 1.869 -4.094 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.875 1.065 -3.186 1.00 0.00 C ATOM 0 H THR A 10 -1.135 1.135 -0.165 1.00 0.00 H new ATOM 0 HA THR A 10 1.171 2.006 -1.730 1.00 0.00 H new ATOM 0 HB THR A 10 0.014 0.138 -2.928 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.100 1.435 -4.928 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.093 0.560 -4.127 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.310 0.499 -2.362 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.303 2.067 -3.204 1.00 0.00 H new ATOM 172 N TRP A 11 -0.146 4.187 -2.437 1.00 0.00 N ATOM 173 CA TRP A 11 -0.549 5.596 -2.422 1.00 0.00 C ATOM 174 C TRP A 11 -1.689 5.863 -3.421 1.00 0.00 C ATOM 175 O TRP A 11 -1.479 5.787 -4.633 1.00 0.00 O ATOM 176 CB TRP A 11 0.665 6.501 -2.688 1.00 0.00 C ATOM 177 CG TRP A 11 0.318 7.956 -2.681 1.00 0.00 C ATOM 178 CD1 TRP A 11 -0.069 8.691 -3.749 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.212 8.841 -1.531 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.396 9.969 -3.335 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.241 10.116 -1.971 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.406 8.669 -0.148 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.468 11.177 -1.080 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.171 9.715 0.763 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.255 10.973 0.297 1.00 0.00 C ATOM 0 H TRP A 11 0.513 3.978 -3.187 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.935 5.833 -1.431 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.427 6.310 -1.932 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.101 6.241 -3.652 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.115 8.335 -4.767 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.712 10.711 -3.960 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.743 7.712 0.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.802 12.137 -1.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.318 9.553 1.821 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.418 11.781 0.995 1.00 0.00 H new ATOM 196 N LYS A 12 -2.889 6.199 -2.922 1.00 0.00 N ATOM 197 CA LYS A 12 -4.074 6.540 -3.728 1.00 0.00 C ATOM 198 C LYS A 12 -4.776 7.811 -3.231 1.00 0.00 C ATOM 199 O LYS A 12 -4.920 8.068 -2.033 1.00 0.00 O ATOM 200 CB LYS A 12 -5.080 5.373 -3.773 1.00 0.00 C ATOM 201 CG LYS A 12 -4.476 4.061 -4.299 1.00 0.00 C ATOM 202 CD LYS A 12 -5.548 3.090 -4.814 1.00 0.00 C ATOM 203 CE LYS A 12 -4.945 1.689 -4.957 1.00 0.00 C ATOM 204 NZ LYS A 12 -5.944 0.701 -5.400 1.00 0.00 N ATOM 0 H LYS A 12 -3.068 6.242 -1.919 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.708 6.732 -4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.475 5.206 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.923 5.655 -4.405 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.774 4.283 -5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.907 3.581 -3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.392 3.065 -4.125 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.931 3.432 -5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.123 1.719 -5.672 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.524 1.376 -4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.495 -0.233 -5.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.716 0.653 -4.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.327 0.985 -6.324 1.00 0.00 H new HETATM 218 N NH2 A 13 -5.282 8.598 -4.173 1.00 0.00 N TER 221 NH2 A 13