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 Single : A 1 SER N :NH3+ 165:sc= 2.04 (180deg=1.51) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0544 USER MOD Single : A 3 THR OG1 : rot -100:sc= 0.00909 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -168:sc= 0.00747 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.291 6.170 2.929 1.00 0.00 N ATOM 2 CA SER A 1 -5.637 5.167 1.888 1.00 0.00 C ATOM 3 C SER A 1 -4.585 4.068 1.809 1.00 0.00 C ATOM 4 O SER A 1 -3.561 4.123 2.490 1.00 0.00 O ATOM 5 CB SER A 1 -5.756 5.882 0.541 1.00 0.00 C ATOM 6 OG SER A 1 -6.392 7.140 0.685 1.00 0.00 O ATOM 0 H1 SER A 1 -5.869 7.024 2.794 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.477 5.771 3.871 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.284 6.418 2.851 1.00 0.00 H new ATOM 0 HA SER A 1 -6.585 4.695 2.148 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.764 6.020 0.110 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.322 5.262 -0.154 1.00 0.00 H new ATOM 0 HG SER A 1 -6.454 7.577 -0.190 1.00 0.00 H new ATOM 14 N TRP A 2 -4.850 3.068 0.978 1.00 0.00 N ATOM 15 CA TRP A 2 -3.935 1.946 0.809 1.00 0.00 C ATOM 16 C TRP A 2 -3.253 1.991 -0.552 1.00 0.00 C ATOM 17 O TRP A 2 -3.908 2.133 -1.584 1.00 0.00 O ATOM 18 CB TRP A 2 -4.692 0.631 0.966 1.00 0.00 C ATOM 19 CG TRP A 2 -5.019 0.327 2.390 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.255 0.221 2.958 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.076 0.110 3.434 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.132 -0.065 4.298 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.799 -0.136 4.613 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.685 0.096 3.476 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.169 -0.393 5.828 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.060 -0.156 4.675 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.800 -0.399 5.841 1.00 0.00 C ATOM 0 H TRP A 2 -5.694 3.011 0.409 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.165 2.017 1.577 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.614 0.675 0.386 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.093 -0.181 0.553 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.191 0.343 2.433 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.905 -0.202 4.950 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.106 0.280 2.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.739 -0.580 6.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.981 -0.167 4.719 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.280 -0.595 6.767 1.00 0.00 H new ATOM 38 N THR A 3 -1.934 1.853 -0.545 1.00 0.00 N ATOM 39 CA THR A 3 -1.155 1.859 -1.774 1.00 0.00 C ATOM 40 C THR A 3 -0.499 0.501 -1.976 1.00 0.00 C ATOM 41 O THR A 3 0.147 -0.025 -1.071 1.00 0.00 O ATOM 42 CB THR A 3 -0.090 2.957 -1.729 1.00 0.00 C ATOM 43 OG1 THR A 3 0.748 2.890 -2.869 1.00 0.00 O ATOM 44 CG2 THR A 3 0.795 2.882 -0.503 1.00 0.00 C ATOM 0 H THR A 3 -1.380 1.735 0.303 1.00 0.00 H new ATOM 0 HA THR A 3 -1.823 2.061 -2.611 1.00 0.00 H new ATOM 0 HB THR A 3 -0.644 3.896 -1.701 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.588 2.445 -2.632 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.528 3.688 -0.533 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.183 2.981 0.394 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.312 1.923 -0.486 1.00 0.00 H new ATOM 52 N TRP A 4 -0.674 -0.071 -3.158 1.00 0.00 N ATOM 53 CA TRP A 4 -0.106 -1.372 -3.459 1.00 0.00 C ATOM 54 C TRP A 4 1.172 -1.207 -4.278 1.00 0.00 C ATOM 55 O TRP A 4 1.183 -0.508 -5.291 1.00 0.00 O ATOM 56 CB TRP A 4 -1.163 -2.185 -4.208 1.00 0.00 C ATOM 57 CG TRP A 4 -0.652 -3.400 -4.906 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.177 -3.465 -6.178 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.593 -4.726 -4.380 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.174 -4.759 -6.484 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.072 -5.552 -5.391 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.930 -5.293 -3.149 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.117 -6.919 -5.209 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.741 -6.647 -2.966 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.221 -7.449 -3.991 1.00 0.00 C ATOM 0 H TRP A 4 -1.205 0.347 -3.922 1.00 0.00 H new ATOM 0 HA TRP A 4 0.168 -1.900 -2.546 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.934 -2.489 -3.500 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.643 -1.538 -4.943 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.088 -2.624 -6.850 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.554 -5.077 -7.376 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.332 -4.682 -2.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.515 -7.539 -5.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.998 -7.096 -2.018 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.084 -8.506 -3.818 1.00 0.00 H new ATOM 76 N GLU A 5 2.254 -1.837 -3.824 1.00 0.00 N ATOM 77 CA GLU A 5 3.534 -1.730 -4.515 1.00 0.00 C ATOM 78 C GLU A 5 4.308 -3.046 -4.521 1.00 0.00 C ATOM 79 O GLU A 5 4.677 -3.570 -3.470 1.00 0.00 O ATOM 80 CB GLU A 5 4.387 -0.635 -3.870 1.00 0.00 C ATOM 81 CG GLU A 5 4.550 -0.797 -2.368 1.00 0.00 C ATOM 82 CD GLU A 5 4.442 0.520 -1.625 1.00 0.00 C ATOM 83 OE1 GLU A 5 5.341 0.819 -0.812 1.00 0.00 O ATOM 84 OE2 GLU A 5 3.457 1.253 -1.856 1.00 0.00 O1- ATOM 0 H GLU A 5 2.269 -2.421 -2.988 1.00 0.00 H new ATOM 0 HA GLU A 5 3.317 -1.474 -5.552 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.372 -0.632 -4.336 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.934 0.335 -4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.790 -1.484 -1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.519 -1.250 -2.158 1.00 0.00 H new ATOM 91 N ASN A 6 4.581 -3.550 -5.719 1.00 0.00 N ATOM 92 CA ASN A 6 5.349 -4.780 -5.895 1.00 0.00 C ATOM 93 C ASN A 6 4.902 -5.902 -4.956 1.00 0.00 C ATOM 94 O ASN A 6 5.729 -6.690 -4.494 1.00 0.00 O ATOM 95 CB ASN A 6 6.838 -4.498 -5.687 1.00 0.00 C ATOM 96 CG ASN A 6 7.700 -5.124 -6.766 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.386 -6.119 -6.529 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.670 -4.542 -7.959 1.00 0.00 N ATOM 0 H ASN A 6 4.278 -3.121 -6.593 1.00 0.00 H new ATOM 0 HA ASN A 6 5.167 -5.123 -6.914 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.003 -3.421 -5.673 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.145 -4.880 -4.713 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.230 -4.918 -8.724 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.087 -3.719 -8.110 1.00 0.00 H new ATOM 105 N GLY A 7 3.603 -5.998 -4.695 1.00 0.00 N ATOM 106 CA GLY A 7 3.114 -7.062 -3.835 1.00 0.00 C ATOM 107 C GLY A 7 2.958 -6.664 -2.378 1.00 0.00 C ATOM 108 O GLY A 7 2.935 -7.531 -1.504 1.00 0.00 O ATOM 0 H GLY A 7 2.887 -5.368 -5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.150 -7.404 -4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.799 -7.908 -3.897 1.00 0.00 H new ATOM 112 N LYS A 8 2.859 -5.368 -2.097 1.00 0.00 N ATOM 113 CA LYS A 8 2.716 -4.920 -0.714 1.00 0.00 C ATOM 114 C LYS A 8 1.780 -3.719 -0.582 1.00 0.00 C ATOM 115 O LYS A 8 1.912 -2.727 -1.297 1.00 0.00 O ATOM 116 CB LYS A 8 4.088 -4.575 -0.131 1.00 0.00 C ATOM 117 CG LYS A 8 4.660 -5.662 0.764 1.00 0.00 C ATOM 118 CD LYS A 8 4.083 -5.588 2.168 1.00 0.00 C ATOM 119 CE LYS A 8 4.603 -4.373 2.920 1.00 0.00 C ATOM 120 NZ LYS A 8 5.706 -4.727 3.854 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.875 -4.622 -2.792 1.00 0.00 H new ATOM 0 HA LYS A 8 2.270 -5.742 -0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.784 -4.386 -0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.009 -3.650 0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.446 -6.640 0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.745 -5.564 0.810 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.995 -5.546 2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.340 -6.494 2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.957 -3.629 2.206 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.787 -3.916 3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.032 -3.871 4.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.362 -5.418 4.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.496 -5.140 3.318 1.00 0.00 H new ATOM 134 N TRP A 9 0.846 -3.821 0.364 1.00 0.00 N ATOM 135 CA TRP A 9 -0.112 -2.750 0.634 1.00 0.00 C ATOM 136 C TRP A 9 0.432 -1.826 1.723 1.00 0.00 C ATOM 137 O TRP A 9 0.811 -2.284 2.800 1.00 0.00 O ATOM 138 CB TRP A 9 -1.450 -3.345 1.082 1.00 0.00 C ATOM 139 CG TRP A 9 -2.352 -3.730 -0.042 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.745 -4.988 -0.344 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.984 -2.865 -0.996 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.571 -4.980 -1.441 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.735 -3.686 -1.860 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.987 -1.483 -1.210 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.479 -3.171 -2.918 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.728 -0.974 -2.261 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.463 -1.816 -3.104 1.00 0.00 C ATOM 0 H TRP A 9 0.733 -4.641 0.960 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.265 -2.175 -0.279 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.257 -4.224 1.696 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.964 -2.621 1.714 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.451 -5.873 0.200 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.993 -5.802 -1.873 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.421 -0.825 -0.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.048 -3.818 -3.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.740 0.092 -2.434 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.029 -1.387 -3.918 1.00 0.00 H new ATOM 158 N THR A 10 0.475 -0.527 1.439 1.00 0.00 N ATOM 159 CA THR A 10 0.981 0.446 2.404 1.00 0.00 C ATOM 160 C THR A 10 -0.008 1.588 2.610 1.00 0.00 C ATOM 161 O THR A 10 -0.682 2.014 1.674 1.00 0.00 O ATOM 162 CB THR A 10 2.327 1.002 1.937 1.00 0.00 C ATOM 163 OG1 THR A 10 3.003 0.062 1.121 1.00 0.00 O ATOM 164 CG2 THR A 10 3.252 1.368 3.079 1.00 0.00 C ATOM 0 H THR A 10 0.167 -0.125 0.553 1.00 0.00 H new ATOM 0 HA THR A 10 1.113 -0.066 3.357 1.00 0.00 H new ATOM 0 HB THR A 10 2.087 1.908 1.380 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.930 0.350 0.989 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.189 1.756 2.679 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.780 2.129 3.700 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.454 0.483 3.682 1.00 0.00 H new ATOM 172 N TRP A 11 -0.088 2.084 3.841 1.00 0.00 N ATOM 173 CA TRP A 11 -0.994 3.180 4.164 1.00 0.00 C ATOM 174 C TRP A 11 -0.294 4.525 4.003 1.00 0.00 C ATOM 175 O TRP A 11 0.468 4.947 4.873 1.00 0.00 O ATOM 176 CB TRP A 11 -1.521 3.035 5.593 1.00 0.00 C ATOM 177 CG TRP A 11 -2.514 4.091 5.971 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.270 5.223 6.694 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.910 4.115 5.647 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.427 5.949 6.840 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.447 5.290 6.206 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.758 3.257 4.938 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.792 5.628 6.079 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.093 3.595 4.813 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.598 4.771 5.380 1.00 0.00 C ATOM 0 H TRP A 11 0.463 1.745 4.630 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.834 3.139 3.471 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.984 2.055 5.704 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.682 3.071 6.287 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.307 5.507 7.093 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.513 6.834 7.339 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.377 2.348 4.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.185 6.534 6.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.757 2.940 4.269 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.645 5.007 5.263 1.00 0.00 H new ATOM 196 N LYS A 12 -0.555 5.192 2.884 1.00 0.00 N ATOM 197 CA LYS A 12 0.053 6.488 2.609 1.00 0.00 C ATOM 198 C LYS A 12 -0.471 7.069 1.300 1.00 0.00 C ATOM 199 O LYS A 12 -0.886 8.227 1.245 1.00 0.00 O ATOM 200 CB LYS A 12 1.576 6.356 2.549 1.00 0.00 C ATOM 201 CG LYS A 12 2.315 7.617 2.965 1.00 0.00 C ATOM 202 CD LYS A 12 2.541 7.661 4.468 1.00 0.00 C ATOM 203 CE LYS A 12 2.437 9.078 5.006 1.00 0.00 C ATOM 204 NZ LYS A 12 3.461 9.352 6.052 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.183 4.857 2.154 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.215 7.167 3.419 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.886 5.534 3.194 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.869 6.092 1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.275 7.664 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.744 8.493 2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.807 7.027 4.966 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.525 7.254 4.701 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.556 9.787 4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.442 9.236 5.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.356 10.329 6.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.332 8.692 6.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.411 9.226 5.649 1.00 0.00 H new