USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 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 Set 1.1: A 12 HIS : no HE2:sc= 0.979 K(o=0.34,f=-3.6!) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.641 K(o=0.34,f=-0.99) USER MOD Set 2.1: A 9 HIS : no HE2:sc= -0.206 X(o=0.39,f=0.061) USER MOD Set 2.2: A 13 SER OG : rot -34:sc= 0.593 USER MOD Set 3.1: A 1 GLY N :NH3+ 170:sc= 0.701 (180deg=0) USER MOD Set 3.2: A 4 SER OG : rot -159:sc= 0.62 USER MOD Single : A 5 ASN : amide:sc= -0.0246 X(o=-0.025,f=0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.354 14.572 -15.326 1.00 0.00 N ATOM 2 CA GLY A 1 14.650 15.326 -15.254 1.00 0.00 C ATOM 3 C GLY A 1 15.107 15.718 -13.821 1.00 0.00 C ATOM 4 O GLY A 1 14.525 15.253 -12.844 1.00 0.00 O ATOM 0 H1 GLY A 1 13.047 14.503 -16.317 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.486 13.616 -14.937 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.630 15.073 -14.773 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.431 14.720 -15.714 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.558 16.234 -15.850 1.00 0.00 H new ATOM 10 N CYS A 2 16.119 16.588 -13.668 1.00 0.00 N ATOM 11 CA CYS A 2 16.688 16.913 -12.319 1.00 0.00 C ATOM 12 C CYS A 2 15.766 17.849 -11.440 1.00 0.00 C ATOM 13 O CYS A 2 15.508 17.548 -10.277 1.00 0.00 O ATOM 14 CB CYS A 2 18.081 17.504 -12.618 1.00 0.00 C ATOM 15 SG CYS A 2 18.692 18.566 -11.292 1.00 0.00 S ATOM 0 H CYS A 2 16.565 17.081 -14.441 1.00 0.00 H new ATOM 0 HA CYS A 2 16.758 16.025 -11.690 1.00 0.00 H new ATOM 0 HB2 CYS A 2 18.788 16.691 -12.780 1.00 0.00 H new ATOM 0 HB3 CYS A 2 18.036 18.077 -13.544 1.00 0.00 H new ATOM 20 N CYS A 3 15.199 18.934 -11.999 1.00 0.00 N ATOM 21 CA CYS A 3 13.934 19.557 -11.543 1.00 0.00 C ATOM 22 C CYS A 3 12.694 18.648 -11.179 1.00 0.00 C ATOM 23 O CYS A 3 11.913 19.029 -10.304 1.00 0.00 O ATOM 24 CB CYS A 3 13.681 20.386 -12.822 1.00 0.00 C ATOM 25 SG CYS A 3 14.895 21.703 -13.054 1.00 0.00 S ATOM 0 H CYS A 3 15.613 19.415 -12.797 1.00 0.00 H new ATOM 0 HA CYS A 3 14.036 20.048 -10.575 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.700 19.724 -13.688 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.683 20.822 -12.775 1.00 0.00 H new ATOM 30 N SER A 4 12.517 17.469 -11.811 1.00 0.00 N ATOM 31 CA SER A 4 11.561 16.421 -11.349 1.00 0.00 C ATOM 32 C SER A 4 11.879 15.671 -10.001 1.00 0.00 C ATOM 33 O SER A 4 10.982 15.068 -9.412 1.00 0.00 O ATOM 34 CB SER A 4 11.352 15.420 -12.497 1.00 0.00 C ATOM 35 OG SER A 4 11.215 15.987 -13.809 1.00 0.00 O ATOM 0 H SER A 4 13.028 17.210 -12.655 1.00 0.00 H new ATOM 0 HA SER A 4 10.653 16.967 -11.091 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.195 14.729 -12.508 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.460 14.832 -12.282 1.00 0.00 H new ATOM 0 HG SER A 4 10.767 15.344 -14.398 1.00 0.00 H new ATOM 41 N ASN A 5 13.116 15.749 -9.489 1.00 0.00 N ATOM 42 CA ASN A 5 13.502 15.214 -8.170 1.00 0.00 C ATOM 43 C ASN A 5 13.265 16.250 -7.015 1.00 0.00 C ATOM 44 O ASN A 5 13.267 17.464 -7.256 1.00 0.00 O ATOM 45 CB ASN A 5 15.039 14.979 -8.240 1.00 0.00 C ATOM 46 CG ASN A 5 15.570 13.842 -9.092 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.547 13.842 -10.314 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.174 12.897 -8.432 1.00 0.00 N ATOM 0 H ASN A 5 13.890 16.192 -9.985 1.00 0.00 H new ATOM 0 HA ASN A 5 12.913 14.321 -7.962 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.497 15.901 -8.599 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.395 14.821 -7.222 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.638 12.140 -8.935 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.183 12.913 -7.412 1.00 0.00 H new ATOM 55 N PRO A 6 13.172 15.822 -5.727 1.00 0.00 N ATOM 56 CA PRO A 6 13.241 16.757 -4.567 1.00 0.00 C ATOM 57 C PRO A 6 14.606 17.500 -4.419 1.00 0.00 C ATOM 58 O PRO A 6 14.713 18.717 -4.530 1.00 0.00 O ATOM 59 CB PRO A 6 12.825 15.823 -3.410 1.00 0.00 C ATOM 60 CG PRO A 6 13.365 14.455 -3.838 1.00 0.00 C ATOM 61 CD PRO A 6 13.132 14.396 -5.337 1.00 0.00 C ATOM 0 HA PRO A 6 12.595 17.631 -4.644 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.255 16.144 -2.461 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.743 15.804 -3.280 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.424 14.355 -3.598 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.844 13.646 -3.325 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.903 13.815 -5.844 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.174 13.936 -5.580 1.00 0.00 H new ATOM 69 N VAL A 7 15.657 16.709 -4.279 1.00 0.00 N ATOM 70 CA VAL A 7 17.050 17.147 -4.030 1.00 0.00 C ATOM 71 C VAL A 7 17.682 17.887 -5.228 1.00 0.00 C ATOM 72 O VAL A 7 18.138 19.025 -5.096 1.00 0.00 O ATOM 73 CB VAL A 7 17.789 15.814 -3.635 1.00 0.00 C ATOM 74 CG1 VAL A 7 19.321 15.925 -3.548 1.00 0.00 C ATOM 75 CG2 VAL A 7 17.336 15.221 -2.287 1.00 0.00 C ATOM 0 H VAL A 7 15.575 15.694 -4.336 1.00 0.00 H new ATOM 0 HA VAL A 7 17.120 17.899 -3.244 1.00 0.00 H new ATOM 0 HB VAL A 7 17.506 15.164 -4.463 1.00 0.00 H new ATOM 0 HG11 VAL A 7 19.741 14.958 -3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.719 16.229 -4.516 1.00 0.00 H new ATOM 0 HG13 VAL A 7 19.590 16.667 -2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 7 17.892 14.305 -2.087 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.525 15.941 -1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.270 14.997 -2.328 1.00 0.00 H new ATOM 85 N CYS A 8 17.712 17.245 -6.401 1.00 0.00 N ATOM 86 CA CYS A 8 18.297 17.863 -7.622 1.00 0.00 C ATOM 87 C CYS A 8 17.652 19.136 -8.237 1.00 0.00 C ATOM 88 O CYS A 8 18.298 19.955 -8.894 1.00 0.00 O ATOM 89 CB CYS A 8 18.685 16.783 -8.651 1.00 0.00 C ATOM 90 SG CYS A 8 19.739 17.468 -9.962 1.00 0.00 S ATOM 0 H CYS A 8 17.344 16.304 -6.542 1.00 0.00 H new ATOM 0 HA CYS A 8 19.194 18.342 -7.230 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.209 15.970 -8.148 1.00 0.00 H new ATOM 0 HB3 CYS A 8 17.784 16.357 -9.092 1.00 0.00 H new ATOM 95 N HIS A 9 16.420 19.382 -7.848 1.00 0.00 N ATOM 96 CA HIS A 9 15.751 20.684 -7.982 1.00 0.00 C ATOM 97 C HIS A 9 16.288 21.736 -6.932 1.00 0.00 C ATOM 98 O HIS A 9 16.554 22.898 -7.243 1.00 0.00 O ATOM 99 CB HIS A 9 14.251 20.284 -7.886 1.00 0.00 C ATOM 100 CG HIS A 9 13.055 21.163 -7.546 1.00 0.00 C ATOM 101 ND1 HIS A 9 11.791 20.822 -7.985 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.086 22.519 -7.255 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.162 22.041 -7.965 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.853 23.116 -7.481 1.00 0.00 N ATOM 0 H HIS A 9 15.829 18.671 -7.417 1.00 0.00 H new ATOM 0 HA HIS A 9 15.943 21.225 -8.909 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.013 19.848 -8.856 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.222 19.474 -7.157 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.424 19.909 -8.252 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.959 23.044 -6.898 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.148 22.148 -8.322 1.00 0.00 H new ATOM 113 N LEU A 10 16.311 21.289 -5.679 1.00 0.00 N ATOM 114 CA LEU A 10 16.377 22.144 -4.445 1.00 0.00 C ATOM 115 C LEU A 10 17.760 22.473 -3.820 1.00 0.00 C ATOM 116 O LEU A 10 17.890 23.482 -3.129 1.00 0.00 O ATOM 117 CB LEU A 10 15.351 21.636 -3.398 1.00 0.00 C ATOM 118 CG LEU A 10 13.864 21.683 -3.834 1.00 0.00 C ATOM 119 CD1 LEU A 10 12.967 20.942 -2.840 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.324 23.116 -4.004 1.00 0.00 C ATOM 0 H LEU A 10 16.284 20.293 -5.462 1.00 0.00 H new ATOM 0 HA LEU A 10 16.109 23.134 -4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.602 20.607 -3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.463 22.229 -2.490 1.00 0.00 H new ATOM 0 HG LEU A 10 13.837 21.191 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.931 20.994 -3.176 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.276 19.899 -2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.054 21.405 -1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.279 23.077 -4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.405 23.650 -3.057 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.906 23.636 -4.765 1.00 0.00 H new ATOM 132 N GLU A 11 18.818 21.722 -4.151 1.00 0.00 N ATOM 133 CA GLU A 11 20.192 22.246 -4.286 1.00 0.00 C ATOM 134 C GLU A 11 20.452 23.699 -4.747 1.00 0.00 C ATOM 135 O GLU A 11 21.407 24.357 -4.335 1.00 0.00 O ATOM 136 CB GLU A 11 20.855 21.223 -5.225 1.00 0.00 C ATOM 137 CG GLU A 11 20.374 21.058 -6.666 1.00 0.00 C ATOM 138 CD GLU A 11 21.342 20.441 -7.665 1.00 0.00 C ATOM 139 OE1 GLU A 11 21.773 21.058 -8.633 1.00 0.00 O ATOM 140 OE2 GLU A 11 21.674 19.157 -7.352 1.00 0.00 O ATOM 0 H GLU A 11 18.748 20.721 -4.336 1.00 0.00 H new ATOM 0 HA GLU A 11 20.600 22.345 -3.280 1.00 0.00 H new ATOM 0 HB2 GLU A 11 21.916 21.468 -5.268 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.772 20.247 -4.746 1.00 0.00 H new ATOM 0 HG2 GLU A 11 19.472 20.447 -6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 11 20.087 22.041 -7.039 1.00 0.00 H new ATOM 148 N HIS A 12 19.626 24.107 -5.707 1.00 0.00 N ATOM 149 CA HIS A 12 19.818 25.374 -6.428 1.00 0.00 C ATOM 150 C HIS A 12 18.733 26.484 -6.333 1.00 0.00 C ATOM 151 O HIS A 12 19.042 27.663 -6.454 1.00 0.00 O ATOM 152 CB HIS A 12 20.277 24.968 -7.827 1.00 0.00 C ATOM 153 CG HIS A 12 21.792 24.962 -8.073 1.00 0.00 C ATOM 154 ND1 HIS A 12 22.510 23.780 -8.091 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.679 26.050 -7.905 1.00 0.00 C ATOM 156 CE1 HIS A 12 23.778 24.226 -7.847 1.00 0.00 C ATOM 157 NE2 HIS A 12 23.986 25.580 -7.769 1.00 0.00 N ATOM 0 H HIS A 12 18.809 23.577 -6.010 1.00 0.00 H new ATOM 0 HA HIS A 12 20.572 25.965 -5.907 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.893 23.970 -8.036 1.00 0.00 H new ATOM 0 HB3 HIS A 12 19.817 25.644 -8.547 1.00 0.00 H new ATOM 0 HD1 HIS A 12 22.180 22.827 -8.246 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.388 27.090 -7.885 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.595 23.531 -7.719 1.00 0.00 H new ATOM 166 N SER A 13 17.502 26.066 -6.092 1.00 0.00 N ATOM 167 CA SER A 13 16.275 26.291 -6.922 1.00 0.00 C ATOM 168 C SER A 13 16.016 27.519 -7.866 1.00 0.00 C ATOM 169 O SER A 13 14.946 27.637 -8.466 1.00 0.00 O ATOM 170 CB SER A 13 15.085 26.087 -5.953 1.00 0.00 C ATOM 171 OG SER A 13 13.888 25.783 -6.677 1.00 0.00 O ATOM 0 H SER A 13 17.292 25.519 -5.257 1.00 0.00 H new ATOM 0 HA SER A 13 16.437 25.586 -7.738 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.310 25.278 -5.258 1.00 0.00 H new ATOM 0 HB3 SER A 13 14.937 26.988 -5.357 1.00 0.00 H new ATOM 0 HG SER A 13 13.894 26.260 -7.533 1.00 0.00 H new ATOM 177 N ASN A 14 17.065 28.268 -8.166 1.00 0.00 N ATOM 178 CA ASN A 14 17.267 28.960 -9.478 1.00 0.00 C ATOM 179 C ASN A 14 16.981 28.145 -10.777 1.00 0.00 C ATOM 180 O ASN A 14 16.450 28.632 -11.772 1.00 0.00 O ATOM 181 CB ASN A 14 18.711 29.560 -9.501 1.00 0.00 C ATOM 182 CG ASN A 14 19.898 28.649 -9.888 1.00 0.00 C ATOM 183 OD1 ASN A 14 20.367 27.822 -9.118 1.00 0.00 O ATOM 184 ND2 ASN A 14 20.329 28.664 -11.129 1.00 0.00 N ATOM 0 H ASN A 14 17.828 28.430 -7.508 1.00 0.00 H new ATOM 0 HA ASN A 14 16.494 29.728 -9.515 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.705 30.403 -10.192 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.915 29.962 -8.509 1.00 0.00 H new ATOM 0 HD21 ASN A 14 21.038 27.996 -11.431 1.00 0.00 H new ATOM 0 HD22 ASN A 14 19.954 29.344 -11.791 1.00 0.00 H new ATOM 191 N LEU A 15 17.434 26.894 -10.735 1.00 0.00 N ATOM 192 CA LEU A 15 17.465 25.958 -11.833 1.00 0.00 C ATOM 193 C LEU A 15 16.094 25.226 -12.112 1.00 0.00 C ATOM 194 O LEU A 15 15.892 24.667 -13.190 1.00 0.00 O ATOM 195 CB LEU A 15 18.645 25.153 -11.154 1.00 0.00 C ATOM 196 CG LEU A 15 19.027 23.885 -11.860 1.00 0.00 C ATOM 197 CD1 LEU A 15 19.644 24.197 -13.232 1.00 0.00 C ATOM 198 CD2 LEU A 15 19.959 22.970 -11.051 1.00 0.00 C ATOM 0 H LEU A 15 17.810 26.492 -9.876 1.00 0.00 H new ATOM 0 HA LEU A 15 17.611 26.287 -12.862 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.521 25.799 -11.096 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.360 24.911 -10.130 1.00 0.00 H new ATOM 0 HG LEU A 15 18.099 23.328 -11.988 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.915 23.266 -13.729 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.920 24.737 -13.842 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.535 24.810 -13.099 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.186 22.077 -11.632 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.884 23.501 -10.825 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.469 22.683 -10.121 1.00 0.00 H new ATOM 210 N CYS A 16 15.198 25.175 -11.109 1.00 0.00 N ATOM 211 CA CYS A 16 13.936 24.408 -11.131 1.00 0.00 C ATOM 212 C CYS A 16 12.679 25.064 -10.450 1.00 0.00 C ATOM 213 O CYS A 16 11.597 24.482 -10.447 1.00 0.00 O ATOM 214 CB CYS A 16 14.330 23.126 -10.385 1.00 0.00 C ATOM 215 SG CYS A 16 15.612 22.205 -11.261 1.00 0.00 S ATOM 0 H CYS A 16 15.335 25.681 -10.234 1.00 0.00 H new ATOM 0 HA CYS A 16 13.592 24.297 -12.159 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.684 23.381 -9.386 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.451 22.494 -10.259 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.720 26.210 -9.795 1.00 0.00 N TER 223 NH2 A 17H