USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 19 LYS NZ :NH3+ -163:sc= -0.0782 (180deg=-0.456) USER MOD Single : A 23 SER OG : rot -35:sc= 0.83 USER MOD Single : A 24 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-0.99) USER MOD Single : A 26 GLN : amide:sc= -3.58! K(o=-3.6!,f=-0.33) USER MOD Single : A 27 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.0059) USER MOD Single : A 28 GLN : amide:sc=-0.00048 K(o=-0.00048,f=-0.55) USER MOD Single : A 29 SER OG : rot 98:sc= 1.22 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -16.120 3.478 -0.541 1.00 0.00 N ATOM 8 CA LYS A 19 -15.598 2.464 -1.452 1.00 0.00 C ATOM 9 C LYS A 19 -14.216 2.854 -1.959 1.00 0.00 C ATOM 10 O LYS A 19 -13.255 2.097 -1.819 1.00 0.00 O ATOM 11 CB LYS A 19 -16.552 2.268 -2.634 1.00 0.00 C ATOM 12 CG LYS A 19 -17.899 1.677 -2.242 1.00 0.00 C ATOM 13 CD LYS A 19 -17.760 0.259 -1.706 1.00 0.00 C ATOM 14 CE LYS A 19 -17.306 -0.709 -2.788 1.00 0.00 C ATOM 15 NZ LYS A 19 -18.224 -0.700 -3.960 1.00 0.00 N ATOM 0 HA LYS A 19 -15.515 1.526 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.715 3.229 -3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.078 1.615 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.366 2.307 -1.485 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.561 1.675 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.043 0.249 -0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.716 -0.072 -1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.300 -0.445 -3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.254 -1.717 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.061 -1.551 -4.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.210 -0.690 -3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.043 0.147 -4.536 1.00 0.00 H new ATOM 29 N ALA A 20 -14.122 4.042 -2.548 1.00 0.00 N ATOM 30 CA ALA A 20 -12.858 4.536 -3.075 1.00 0.00 C ATOM 31 C ALA A 20 -11.982 5.089 -1.956 1.00 0.00 C ATOM 32 O ALA A 20 -10.844 5.497 -2.189 1.00 0.00 O ATOM 33 CB ALA A 20 -13.107 5.604 -4.129 1.00 0.00 C ATOM 0 H ALA A 20 -14.908 4.680 -2.672 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.332 3.701 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.153 5.964 -4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -13.691 5.180 -4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.655 6.434 -3.683 1.00 0.00 H new ATOM 39 N ALA A 21 -12.521 5.101 -0.741 1.00 0.00 N ATOM 40 CA ALA A 21 -11.791 5.607 0.414 1.00 0.00 C ATOM 41 C ALA A 21 -11.836 4.621 1.578 1.00 0.00 C ATOM 42 O ALA A 21 -11.482 4.965 2.705 1.00 0.00 O ATOM 43 CB ALA A 21 -12.355 6.954 0.841 1.00 0.00 C ATOM 0 H ALA A 21 -13.461 4.766 -0.532 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.748 5.732 0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.802 7.323 1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.261 7.665 0.020 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.407 6.841 1.105 1.00 0.00 H new ATOM 49 N VAL A 22 -12.269 3.395 1.299 1.00 0.00 N ATOM 50 CA VAL A 22 -12.362 2.365 2.330 1.00 0.00 C ATOM 51 C VAL A 22 -11.875 1.013 1.810 1.00 0.00 C ATOM 52 O VAL A 22 -11.670 0.076 2.582 1.00 0.00 O ATOM 53 CB VAL A 22 -13.811 2.217 2.846 1.00 0.00 C ATOM 54 CG1 VAL A 22 -13.869 1.280 4.044 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.396 3.576 3.200 1.00 0.00 C ATOM 0 H VAL A 22 -12.560 3.091 0.370 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.721 2.683 3.152 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.411 1.782 2.047 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.900 1.193 4.388 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.499 0.296 3.755 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.250 1.679 4.848 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.417 3.450 3.561 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.791 4.041 3.978 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.400 4.212 2.315 1.00 0.00 H new ATOM 65 N SER A 23 -11.683 0.918 0.498 1.00 0.00 N ATOM 66 CA SER A 23 -11.226 -0.325 -0.115 1.00 0.00 C ATOM 67 C SER A 23 -9.944 -0.115 -0.916 1.00 0.00 C ATOM 68 O SER A 23 -9.458 -1.034 -1.575 1.00 0.00 O ATOM 69 CB SER A 23 -12.318 -0.897 -1.021 1.00 0.00 C ATOM 70 OG SER A 23 -11.923 -2.141 -1.573 1.00 0.00 O ATOM 0 H SER A 23 -11.836 1.683 -0.159 1.00 0.00 H new ATOM 0 HA SER A 23 -11.011 -1.032 0.686 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.238 -1.024 -0.451 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.535 -0.192 -1.823 1.00 0.00 H new ATOM 0 HG SER A 23 -10.960 -2.127 -1.755 1.00 0.00 H new ATOM 76 N HIS A 24 -9.398 1.096 -0.855 1.00 0.00 N ATOM 77 CA HIS A 24 -8.173 1.416 -1.581 1.00 0.00 C ATOM 78 C HIS A 24 -6.954 1.308 -0.668 1.00 0.00 C ATOM 79 O HIS A 24 -5.819 1.493 -1.109 1.00 0.00 O ATOM 80 CB HIS A 24 -8.256 2.823 -2.176 1.00 0.00 C ATOM 81 CG HIS A 24 -8.119 3.916 -1.160 1.00 0.00 C ATOM 82 ND1 HIS A 24 -7.275 4.995 -1.303 1.00 0.00 N ATOM 83 CD2 HIS A 24 -8.741 4.084 0.035 1.00 0.00 C ATOM 84 CE1 HIS A 24 -7.406 5.767 -0.217 1.00 0.00 C ATOM 85 NE2 HIS A 24 -8.284 5.258 0.627 1.00 0.00 N ATOM 0 H HIS A 24 -9.783 1.869 -0.312 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.064 0.694 -2.391 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.474 2.937 -2.927 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.211 2.935 -2.690 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.474 3.413 0.459 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.864 6.687 -0.053 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.569 5.645 1.527 1.00 0.00 H new ATOM 93 N TRP A 25 -7.195 1.006 0.603 1.00 0.00 N ATOM 94 CA TRP A 25 -6.117 0.878 1.577 1.00 0.00 C ATOM 95 C TRP A 25 -5.517 -0.523 1.543 1.00 0.00 C ATOM 96 O TRP A 25 -4.554 -0.815 2.252 1.00 0.00 O ATOM 97 CB TRP A 25 -6.624 1.202 2.989 1.00 0.00 C ATOM 98 CG TRP A 25 -7.791 0.368 3.444 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.352 -0.708 2.809 1.00 0.00 C ATOM 100 CD2 TRP A 25 -8.537 0.554 4.650 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.401 -1.198 3.552 1.00 0.00 N ATOM 102 CE2 TRP A 25 -9.534 -0.440 4.686 1.00 0.00 C ATOM 103 CE3 TRP A 25 -8.457 1.465 5.704 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -10.443 -0.543 5.737 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -9.358 1.363 6.745 1.00 0.00 C ATOM 106 CH2 TRP A 25 -10.339 0.364 6.755 1.00 0.00 C ATOM 0 H TRP A 25 -8.128 0.845 0.983 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.338 1.593 1.312 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.803 1.070 3.694 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -6.910 2.253 3.026 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.020 -1.112 1.864 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -9.985 -1.996 3.300 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -7.702 2.238 5.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.202 -1.311 5.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -9.305 2.065 7.564 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -11.028 0.309 7.585 1.00 0.00 H new ATOM 117 N GLN A 26 -6.097 -1.383 0.717 1.00 0.00 N ATOM 118 CA GLN A 26 -5.627 -2.755 0.586 1.00 0.00 C ATOM 119 C GLN A 26 -4.745 -2.912 -0.650 1.00 0.00 C ATOM 120 O GLN A 26 -3.887 -3.793 -0.704 1.00 0.00 O ATOM 121 CB GLN A 26 -6.822 -3.715 0.526 1.00 0.00 C ATOM 122 CG GLN A 26 -6.471 -5.116 0.049 1.00 0.00 C ATOM 123 CD GLN A 26 -6.862 -5.352 -1.398 1.00 0.00 C ATOM 124 OE1 GLN A 26 -7.150 -6.479 -1.799 1.00 0.00 O ATOM 125 NE2 GLN A 26 -6.878 -4.285 -2.189 1.00 0.00 N ATOM 0 H GLN A 26 -6.896 -1.154 0.126 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.024 -3.001 1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.270 -3.782 1.517 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.578 -3.296 -0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.399 -5.277 0.163 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.973 -5.848 0.682 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.632 -3.369 -1.814 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.136 -4.382 -3.171 1.00 0.00 H new ATOM 134 N GLN A 27 -4.956 -2.047 -1.638 1.00 0.00 N ATOM 135 CA GLN A 27 -4.177 -2.094 -2.871 1.00 0.00 C ATOM 136 C GLN A 27 -2.882 -1.300 -2.733 1.00 0.00 C ATOM 137 O GLN A 27 -2.156 -1.105 -3.708 1.00 0.00 O ATOM 138 CB GLN A 27 -4.994 -1.554 -4.042 1.00 0.00 C ATOM 139 CG GLN A 27 -5.479 -0.131 -3.841 1.00 0.00 C ATOM 140 CD GLN A 27 -6.416 0.316 -4.941 1.00 0.00 C ATOM 141 OE1 GLN A 27 -6.001 0.952 -5.909 1.00 0.00 O ATOM 142 NE2 GLN A 27 -7.687 -0.036 -4.803 1.00 0.00 N ATOM 0 H GLN A 27 -5.658 -1.307 -1.609 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.924 -3.136 -3.065 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.388 -1.598 -4.947 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.855 -2.203 -4.203 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.988 -0.055 -2.880 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.622 0.541 -3.802 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.984 -0.564 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.368 0.221 -5.518 1.00 0.00 H new ATOM 151 N GLN A 28 -2.599 -0.845 -1.517 1.00 0.00 N ATOM 152 CA GLN A 28 -1.390 -0.075 -1.251 1.00 0.00 C ATOM 153 C GLN A 28 -0.610 -0.674 -0.086 1.00 0.00 C ATOM 154 O GLN A 28 0.560 -0.351 0.122 1.00 0.00 O ATOM 155 CB GLN A 28 -1.743 1.384 -0.949 1.00 0.00 C ATOM 156 CG GLN A 28 -2.677 1.553 0.239 1.00 0.00 C ATOM 157 CD GLN A 28 -2.984 3.007 0.537 1.00 0.00 C ATOM 158 OE1 GLN A 28 -3.000 3.847 -0.363 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.229 3.311 1.806 1.00 0.00 N ATOM 0 H GLN A 28 -3.191 -0.996 -0.700 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.763 -0.111 -2.142 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.824 1.939 -0.760 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.207 1.826 -1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.608 1.022 0.043 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.227 1.093 1.119 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.205 2.582 2.519 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.441 4.274 2.068 1.00 0.00 H new ATOM 168 N SER A 29 -1.263 -1.550 0.670 1.00 0.00 N ATOM 169 CA SER A 29 -0.629 -2.195 1.813 1.00 0.00 C ATOM 170 C SER A 29 0.102 -3.464 1.389 1.00 0.00 C ATOM 171 O SER A 29 0.825 -4.068 2.184 1.00 0.00 O ATOM 172 CB SER A 29 -1.668 -2.523 2.886 1.00 0.00 C ATOM 173 OG SER A 29 -2.222 -1.341 3.434 1.00 0.00 O ATOM 0 H SER A 29 -2.231 -1.829 0.511 1.00 0.00 H new ATOM 0 HA SER A 29 0.101 -1.500 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.461 -3.134 2.455 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.205 -3.113 3.677 1.00 0.00 H new ATOM 0 HG SER A 29 -3.078 -1.148 2.998 1.00 0.00 H new ATOM 179 N TYR A 30 -0.088 -3.869 0.136 1.00 0.00 N ATOM 180 CA TYR A 30 0.562 -5.069 -0.379 1.00 0.00 C ATOM 181 C TYR A 30 1.745 -4.702 -1.271 1.00 0.00 C ATOM 182 O TYR A 30 2.521 -5.567 -1.676 1.00 0.00 O ATOM 183 CB TYR A 30 -0.440 -5.941 -1.148 1.00 0.00 C ATOM 184 CG TYR A 30 -0.669 -5.513 -2.583 1.00 0.00 C ATOM 185 CD1 TYR A 30 -1.617 -4.550 -2.901 1.00 0.00 C ATOM 186 CD2 TYR A 30 0.061 -6.081 -3.621 1.00 0.00 C ATOM 187 CE1 TYR A 30 -1.834 -4.166 -4.211 1.00 0.00 C ATOM 188 CE2 TYR A 30 -0.149 -5.701 -4.933 1.00 0.00 C ATOM 189 CZ TYR A 30 -1.096 -4.744 -5.223 1.00 0.00 C ATOM 190 OH TYR A 30 -1.308 -4.364 -6.529 1.00 0.00 O ATOM 0 H TYR A 30 -0.683 -3.387 -0.537 1.00 0.00 H new ATOM 0 HA TYR A 30 0.937 -5.642 0.469 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.086 -6.972 -1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.394 -5.928 -0.621 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.195 -4.093 -2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.805 -6.832 -3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -2.578 -3.417 -4.441 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.427 -6.152 -5.727 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.706 -4.866 -7.117 1.00 0.00 H new ATOM 200 N LEU A 31 1.872 -3.414 -1.570 1.00 0.00 N ATOM 201 CA LEU A 31 2.962 -2.929 -2.409 1.00 0.00 C ATOM 202 C LEU A 31 4.274 -2.933 -1.636 1.00 0.00 C ATOM 203 O LEU A 31 5.343 -2.700 -2.201 1.00 0.00 O ATOM 204 CB LEU A 31 2.659 -1.515 -2.916 1.00 0.00 C ATOM 205 CG LEU A 31 1.447 -1.402 -3.844 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.152 0.056 -4.159 1.00 0.00 C ATOM 207 CD2 LEU A 31 1.681 -2.187 -5.126 1.00 0.00 C ATOM 0 H LEU A 31 1.234 -2.687 -1.244 1.00 0.00 H new ATOM 0 HA LEU A 31 3.057 -3.598 -3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.500 -0.864 -2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.536 -1.139 -3.443 1.00 0.00 H new ATOM 0 HG LEU A 31 0.582 -1.827 -3.334 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.287 0.118 -4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.941 0.593 -3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.016 0.504 -4.649 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.809 -2.095 -5.773 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.557 -1.792 -5.640 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.845 -3.237 -4.885 1.00 0.00 H new ATOM 219 N ASP A 32 4.182 -3.201 -0.338 1.00 0.00 N ATOM 220 CA ASP A 32 5.356 -3.240 0.524 1.00 0.00 C ATOM 221 C ASP A 32 5.176 -4.274 1.631 1.00 0.00 C ATOM 222 O ASP A 32 4.641 -3.971 2.697 1.00 0.00 O ATOM 223 CB ASP A 32 5.619 -1.861 1.131 1.00 0.00 C ATOM 224 CG ASP A 32 6.830 -1.850 2.042 1.00 0.00 C ATOM 225 OD1 ASP A 32 6.670 -2.133 3.247 1.00 0.00 O ATOM 226 OD2 ASP A 32 7.941 -1.560 1.550 1.00 0.00 O ATOM 0 H ASP A 32 3.303 -3.395 0.141 1.00 0.00 H new ATOM 0 HA ASP A 32 6.215 -3.526 -0.083 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.764 -1.137 0.330 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.742 -1.542 1.694 1.00 0.00 H new