USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 THR OG1 : rot -43:sc= 0.81 USER MOD Set 1.2: A 10 THR OG1 : rot 62:sc= 0.226 USER MOD Single : A 1 SER N :NH3+ 158:sc= 2.03 (180deg=1.28) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0968 USER MOD Single : A 6 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.1) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.192 6.308 3.026 1.00 0.00 N ATOM 2 CA SER A 1 -5.685 5.207 2.158 1.00 0.00 C ATOM 3 C SER A 1 -4.638 4.110 2.010 1.00 0.00 C ATOM 4 O SER A 1 -3.556 4.185 2.593 1.00 0.00 O ATOM 5 CB SER A 1 -6.041 5.786 0.787 1.00 0.00 C ATOM 6 OG SER A 1 -6.624 7.071 0.912 1.00 0.00 O ATOM 0 H1 SER A 1 -5.727 7.176 2.823 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.322 6.047 4.024 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.182 6.472 2.839 1.00 0.00 H new ATOM 0 HA SER A 1 -6.567 4.759 2.617 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.144 5.849 0.171 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.733 5.117 0.275 1.00 0.00 H new ATOM 0 HG SER A 1 -6.841 7.420 0.022 1.00 0.00 H new ATOM 14 N TRP A 2 -4.972 3.088 1.232 1.00 0.00 N ATOM 15 CA TRP A 2 -4.070 1.966 1.009 1.00 0.00 C ATOM 16 C TRP A 2 -3.514 1.977 -0.410 1.00 0.00 C ATOM 17 O TRP A 2 -4.261 2.086 -1.382 1.00 0.00 O ATOM 18 CB TRP A 2 -4.803 0.653 1.268 1.00 0.00 C ATOM 19 CG TRP A 2 -4.962 0.369 2.724 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.123 0.279 3.435 1.00 0.00 C ATOM 21 CD2 TRP A 2 -3.904 0.157 3.651 1.00 0.00 C ATOM 22 NE1 TRP A 2 -5.844 0.008 4.755 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.484 -0.070 4.911 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.519 0.133 3.528 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -3.716 -0.317 6.046 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -1.758 -0.109 4.646 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.354 -0.333 5.895 1.00 0.00 C ATOM 0 H TRP A 2 -5.864 3.013 0.743 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.234 2.061 1.701 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.786 0.690 0.798 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.256 -0.164 0.799 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.114 0.402 3.023 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.535 -0.115 5.495 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.050 0.302 2.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.176 -0.489 7.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.681 -0.127 4.561 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.728 -0.522 6.755 1.00 0.00 H new ATOM 38 N THR A 3 -2.199 1.846 -0.517 1.00 0.00 N ATOM 39 CA THR A 3 -1.533 1.819 -1.811 1.00 0.00 C ATOM 40 C THR A 3 -0.773 0.510 -1.968 1.00 0.00 C ATOM 41 O THR A 3 -0.007 0.121 -1.087 1.00 0.00 O ATOM 42 CB THR A 3 -0.574 3.004 -1.945 1.00 0.00 C ATOM 43 OG1 THR A 3 0.497 2.889 -1.025 1.00 0.00 O ATOM 44 CG2 THR A 3 -1.240 4.342 -1.709 1.00 0.00 C ATOM 0 H THR A 3 -1.570 1.756 0.281 1.00 0.00 H new ATOM 0 HA THR A 3 -2.285 1.895 -2.596 1.00 0.00 H new ATOM 0 HB THR A 3 -0.216 2.971 -2.974 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.152 2.596 -0.156 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.505 5.139 -1.819 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.040 4.483 -2.436 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.656 4.369 -0.702 1.00 0.00 H new ATOM 52 N TRP A 4 -0.992 -0.176 -3.081 1.00 0.00 N ATOM 53 CA TRP A 4 -0.329 -1.444 -3.323 1.00 0.00 C ATOM 54 C TRP A 4 0.964 -1.220 -4.102 1.00 0.00 C ATOM 55 O TRP A 4 0.966 -0.567 -5.146 1.00 0.00 O ATOM 56 CB TRP A 4 -1.306 -2.347 -4.082 1.00 0.00 C ATOM 57 CG TRP A 4 -0.697 -3.536 -4.745 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.042 -3.558 -5.938 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.717 -4.882 -4.267 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.348 -4.843 -6.236 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.055 -5.674 -5.221 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.230 -5.493 -3.121 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.103 -7.049 -5.064 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.071 -6.855 -2.964 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.409 -7.621 -3.931 1.00 0.00 C ATOM 0 H TRP A 4 -1.621 0.124 -3.826 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.052 -1.926 -2.385 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.070 -2.692 -3.386 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.812 -1.749 -4.840 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.144 -2.694 -6.559 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.854 -5.131 -7.074 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.742 -4.910 -2.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.611 -7.642 -5.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.464 -7.338 -2.081 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.300 -8.685 -3.780 1.00 0.00 H new ATOM 76 N GLU A 5 2.067 -1.752 -3.578 1.00 0.00 N ATOM 77 CA GLU A 5 3.368 -1.591 -4.220 1.00 0.00 C ATOM 78 C GLU A 5 4.227 -2.848 -4.111 1.00 0.00 C ATOM 79 O GLU A 5 4.319 -3.461 -3.047 1.00 0.00 O ATOM 80 CB GLU A 5 4.111 -0.403 -3.606 1.00 0.00 C ATOM 81 CG GLU A 5 3.796 0.924 -4.278 1.00 0.00 C ATOM 82 CD GLU A 5 5.019 1.808 -4.423 1.00 0.00 C ATOM 83 OE1 GLU A 5 4.859 3.047 -4.415 1.00 0.00 O ATOM 84 OE2 GLU A 5 6.136 1.263 -4.543 1.00 0.00 O1- ATOM 0 H GLU A 5 2.085 -2.295 -2.715 1.00 0.00 H new ATOM 0 HA GLU A 5 3.186 -1.409 -5.279 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.858 -0.334 -2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.184 -0.586 -3.666 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.369 0.736 -5.263 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.038 1.450 -3.697 1.00 0.00 H new ATOM 91 N ASN A 6 4.881 -3.202 -5.212 1.00 0.00 N ATOM 92 CA ASN A 6 5.772 -4.360 -5.251 1.00 0.00 C ATOM 93 C ASN A 6 5.161 -5.587 -4.579 1.00 0.00 C ATOM 94 O ASN A 6 5.869 -6.373 -3.949 1.00 0.00 O ATOM 95 CB ASN A 6 7.106 -4.018 -4.585 1.00 0.00 C ATOM 96 CG ASN A 6 8.233 -4.918 -5.054 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.901 -5.566 -4.249 1.00 0.00 O ATOM 98 ND2 ASN A 6 8.449 -4.961 -6.363 1.00 0.00 N ATOM 0 H ASN A 6 4.811 -2.700 -6.097 1.00 0.00 H new ATOM 0 HA ASN A 6 5.932 -4.607 -6.301 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.360 -2.980 -4.799 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.002 -4.104 -3.503 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.194 -5.548 -6.738 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.870 -4.407 -6.994 1.00 0.00 H new ATOM 105 N GLY A 7 3.855 -5.763 -4.729 1.00 0.00 N ATOM 106 CA GLY A 7 3.200 -6.915 -4.139 1.00 0.00 C ATOM 107 C GLY A 7 2.872 -6.743 -2.666 1.00 0.00 C ATOM 108 O GLY A 7 2.682 -7.731 -1.956 1.00 0.00 O ATOM 0 H GLY A 7 3.240 -5.134 -5.245 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.279 -7.118 -4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.841 -7.788 -4.260 1.00 0.00 H new ATOM 112 N LYS A 8 2.811 -5.501 -2.193 1.00 0.00 N ATOM 113 CA LYS A 8 2.511 -5.250 -0.785 1.00 0.00 C ATOM 114 C LYS A 8 1.656 -3.997 -0.593 1.00 0.00 C ATOM 115 O LYS A 8 1.894 -2.965 -1.220 1.00 0.00 O ATOM 116 CB LYS A 8 3.808 -5.116 0.013 1.00 0.00 C ATOM 117 CG LYS A 8 4.654 -6.378 0.015 1.00 0.00 C ATOM 118 CD LYS A 8 3.967 -7.509 0.763 1.00 0.00 C ATOM 119 CE LYS A 8 3.729 -7.147 2.221 1.00 0.00 C ATOM 120 NZ LYS A 8 3.313 -8.329 3.025 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.963 -4.663 -2.754 1.00 0.00 H new ATOM 0 HA LYS A 8 1.938 -6.102 -0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.395 -4.296 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.566 -4.849 1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.851 -6.687 -1.012 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.619 -6.169 0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.015 -7.739 0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.579 -8.409 0.705 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.640 -6.723 2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.960 -6.377 2.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.161 -8.041 4.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.430 -8.719 2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.057 -9.054 2.987 1.00 0.00 H new ATOM 134 N TRP A 9 0.667 -4.102 0.293 1.00 0.00 N ATOM 135 CA TRP A 9 -0.226 -2.986 0.598 1.00 0.00 C ATOM 136 C TRP A 9 0.422 -2.048 1.615 1.00 0.00 C ATOM 137 O TRP A 9 0.857 -2.483 2.682 1.00 0.00 O ATOM 138 CB TRP A 9 -1.552 -3.517 1.154 1.00 0.00 C ATOM 139 CG TRP A 9 -2.543 -3.888 0.104 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.933 -5.145 -0.198 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.278 -3.013 -0.762 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.855 -5.128 -1.216 1.00 0.00 N ATOM 143 CE2 TRP A 9 -4.086 -3.828 -1.579 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.332 -1.625 -0.934 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.934 -3.302 -2.551 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.176 -1.106 -1.898 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.966 -1.943 -2.696 1.00 0.00 C ATOM 0 H TRP A 9 0.463 -4.954 0.815 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.416 -2.430 -0.320 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.351 -4.390 1.774 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.992 -2.760 1.803 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.571 -6.037 0.291 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.295 -5.948 -1.633 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.725 -0.971 -0.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.544 -3.945 -3.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.227 -0.036 -2.038 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.614 -1.506 -3.441 1.00 0.00 H new ATOM 158 N THR A 10 0.486 -0.762 1.282 1.00 0.00 N ATOM 159 CA THR A 10 1.086 0.229 2.172 1.00 0.00 C ATOM 160 C THR A 10 0.145 1.410 2.393 1.00 0.00 C ATOM 161 O THR A 10 -0.566 1.828 1.481 1.00 0.00 O ATOM 162 CB THR A 10 2.414 0.723 1.596 1.00 0.00 C ATOM 163 OG1 THR A 10 2.388 0.693 0.180 1.00 0.00 O ATOM 164 CG2 THR A 10 3.604 -0.095 2.050 1.00 0.00 C ATOM 0 H THR A 10 0.131 -0.382 0.405 1.00 0.00 H new ATOM 0 HA THR A 10 1.268 -0.250 3.134 1.00 0.00 H new ATOM 0 HB THR A 10 2.530 1.741 1.968 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.683 1.290 -0.147 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.514 0.308 1.605 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.681 -0.053 3.136 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.475 -1.131 1.736 1.00 0.00 H new ATOM 172 N TRP A 11 0.150 1.948 3.610 1.00 0.00 N ATOM 173 CA TRP A 11 -0.702 3.084 3.946 1.00 0.00 C ATOM 174 C TRP A 11 -0.003 4.399 3.620 1.00 0.00 C ATOM 175 O TRP A 11 0.850 4.864 4.375 1.00 0.00 O ATOM 176 CB TRP A 11 -1.079 3.048 5.430 1.00 0.00 C ATOM 177 CG TRP A 11 -1.988 4.165 5.842 1.00 0.00 C ATOM 178 CD1 TRP A 11 -1.625 5.337 6.440 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.412 4.216 5.689 1.00 0.00 C ATOM 180 NE1 TRP A 11 -2.735 6.114 6.669 1.00 0.00 N ATOM 181 CE2 TRP A 11 -3.844 5.448 6.217 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.365 3.341 5.156 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.185 5.825 6.228 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -5.695 3.717 5.168 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.094 4.949 5.700 1.00 0.00 C ATOM 0 H TRP A 11 0.733 1.616 4.378 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.610 3.015 3.347 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.562 2.096 5.651 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.169 3.090 6.029 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.613 5.613 6.696 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.734 7.036 7.105 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.067 2.389 4.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.496 6.774 6.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.439 3.049 4.760 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.141 5.214 5.694 1.00 0.00 H new ATOM 196 N LYS A 12 -0.370 4.994 2.490 1.00 0.00 N ATOM 197 CA LYS A 12 0.223 6.256 2.064 1.00 0.00 C ATOM 198 C LYS A 12 -0.415 6.748 0.769 1.00 0.00 C ATOM 199 O LYS A 12 -1.527 6.349 0.422 1.00 0.00 O ATOM 200 CB LYS A 12 1.733 6.094 1.874 1.00 0.00 C ATOM 201 CG LYS A 12 2.539 7.283 2.372 1.00 0.00 C ATOM 202 CD LYS A 12 4.004 7.165 1.983 1.00 0.00 C ATOM 203 CE LYS A 12 4.298 7.907 0.690 1.00 0.00 C ATOM 204 NZ LYS A 12 5.759 7.976 0.408 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.075 4.623 1.853 1.00 0.00 H new ATOM 0 HA LYS A 12 0.038 6.997 2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.063 5.197 2.398 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.943 5.940 0.816 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.125 8.203 1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.454 7.353 3.456 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.627 7.565 2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.268 6.114 1.868 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.792 7.409 -0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.892 8.917 0.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.917 8.490 -0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.239 8.473 1.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.142 7.013 0.324 1.00 0.00 H new