USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 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 1 GLY N :NH3+ -119:sc= 0.0108 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.0558 X(o=-0.056,f=-0.34) USER MOD Single : A 12 HIS : no HD1:sc= -0.276 K(o=-0.28,f=-3) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.059 13.097 -14.332 1.00 0.00 N ATOM 2 CA GLY A 1 15.949 14.309 -14.317 1.00 0.00 C ATOM 3 C GLY A 1 16.291 14.867 -12.909 1.00 0.00 C ATOM 4 O GLY A 1 15.714 14.437 -11.915 1.00 0.00 O ATOM 0 H1 GLY A 1 15.562 12.303 -14.777 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.803 12.842 -13.357 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.196 13.307 -14.873 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.880 14.061 -14.827 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.469 15.098 -14.895 1.00 0.00 H new ATOM 10 N CYS A 2 17.213 15.836 -12.811 1.00 0.00 N ATOM 11 CA CYS A 2 17.832 16.210 -11.496 1.00 0.00 C ATOM 12 C CYS A 2 17.006 17.347 -10.772 1.00 0.00 C ATOM 13 O CYS A 2 16.538 17.131 -9.659 1.00 0.00 O ATOM 14 CB CYS A 2 19.321 16.437 -11.885 1.00 0.00 C ATOM 15 SG CYS A 2 20.425 17.454 -10.867 1.00 0.00 S ATOM 0 H CYS A 2 17.554 16.378 -13.605 1.00 0.00 H new ATOM 0 HA CYS A 2 17.805 15.472 -10.695 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.781 15.452 -11.963 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.324 16.871 -12.885 1.00 0.00 H new ATOM 20 N CYS A 3 16.700 18.500 -11.400 1.00 0.00 N ATOM 21 CA CYS A 3 15.475 19.311 -11.108 1.00 0.00 C ATOM 22 C CYS A 3 14.057 18.627 -11.218 1.00 0.00 C ATOM 23 O CYS A 3 13.104 19.118 -10.607 1.00 0.00 O ATOM 24 CB CYS A 3 15.714 20.442 -12.118 1.00 0.00 C ATOM 25 SG CYS A 3 16.874 21.609 -11.379 1.00 0.00 S ATOM 0 H CYS A 3 17.289 18.906 -12.127 1.00 0.00 H new ATOM 0 HA CYS A 3 15.389 19.582 -10.056 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.115 20.043 -13.050 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.776 20.940 -12.363 1.00 0.00 H new ATOM 30 N SER A 4 13.926 17.499 -11.937 1.00 0.00 N ATOM 31 CA SER A 4 12.776 16.552 -11.773 1.00 0.00 C ATOM 32 C SER A 4 12.750 15.630 -10.495 1.00 0.00 C ATOM 33 O SER A 4 11.677 15.133 -10.148 1.00 0.00 O ATOM 34 CB SER A 4 12.567 15.841 -13.121 1.00 0.00 C ATOM 35 OG SER A 4 11.800 14.639 -13.029 1.00 0.00 O ATOM 0 H SER A 4 14.600 17.207 -12.645 1.00 0.00 H new ATOM 0 HA SER A 4 11.897 17.146 -11.523 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.070 16.526 -13.808 1.00 0.00 H new ATOM 0 HB3 SER A 4 13.540 15.607 -13.552 1.00 0.00 H new ATOM 0 HG SER A 4 11.706 14.242 -13.920 1.00 0.00 H new ATOM 41 N ASN A 5 13.854 15.481 -9.746 1.00 0.00 N ATOM 42 CA ASN A 5 13.825 15.066 -8.328 1.00 0.00 C ATOM 43 C ASN A 5 13.679 16.328 -7.403 1.00 0.00 C ATOM 44 O ASN A 5 14.295 17.363 -7.698 1.00 0.00 O ATOM 45 CB ASN A 5 15.213 14.467 -7.982 1.00 0.00 C ATOM 46 CG ASN A 5 15.604 13.090 -8.478 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.111 12.523 -9.443 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.541 12.529 -7.764 1.00 0.00 N ATOM 0 H ASN A 5 14.795 15.644 -10.104 1.00 0.00 H new ATOM 0 HA ASN A 5 13.002 14.367 -8.180 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.965 15.166 -8.349 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.295 14.452 -6.895 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.878 11.597 -8.006 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.937 13.022 -6.964 1.00 0.00 H new ATOM 55 N PRO A 6 12.997 16.274 -6.225 1.00 0.00 N ATOM 56 CA PRO A 6 12.988 17.412 -5.263 1.00 0.00 C ATOM 57 C PRO A 6 14.359 17.956 -4.757 1.00 0.00 C ATOM 58 O PRO A 6 14.585 19.158 -4.734 1.00 0.00 O ATOM 59 CB PRO A 6 11.993 16.949 -4.189 1.00 0.00 C ATOM 60 CG PRO A 6 11.829 15.445 -4.336 1.00 0.00 C ATOM 61 CD PRO A 6 12.277 15.077 -5.751 1.00 0.00 C ATOM 0 HA PRO A 6 12.682 18.337 -5.752 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.360 17.199 -3.193 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.034 17.453 -4.312 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.429 14.918 -3.594 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.791 15.153 -4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.923 14.199 -5.749 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.426 14.845 -6.391 1.00 0.00 H new ATOM 69 N VAL A 7 15.290 17.064 -4.458 1.00 0.00 N ATOM 70 CA VAL A 7 16.576 17.374 -3.758 1.00 0.00 C ATOM 71 C VAL A 7 17.714 17.925 -4.675 1.00 0.00 C ATOM 72 O VAL A 7 18.391 18.877 -4.320 1.00 0.00 O ATOM 73 CB VAL A 7 16.943 16.044 -2.997 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.350 16.028 -2.346 1.00 0.00 C ATOM 75 CG2 VAL A 7 15.962 15.676 -1.854 1.00 0.00 C ATOM 0 H VAL A 7 15.193 16.076 -4.690 1.00 0.00 H new ATOM 0 HA VAL A 7 16.453 18.212 -3.072 1.00 0.00 H new ATOM 0 HB VAL A 7 16.892 15.322 -3.812 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.509 15.072 -1.847 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.109 16.166 -3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.423 16.835 -1.617 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.285 14.749 -1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.950 16.476 -1.113 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.960 15.545 -2.263 1.00 0.00 H new ATOM 85 N CYS A 8 17.896 17.370 -5.866 1.00 0.00 N ATOM 86 CA CYS A 8 18.291 18.144 -7.057 1.00 0.00 C ATOM 87 C CYS A 8 17.820 19.591 -7.382 1.00 0.00 C ATOM 88 O CYS A 8 18.590 20.542 -7.483 1.00 0.00 O ATOM 89 CB CYS A 8 19.557 17.670 -7.794 1.00 0.00 C ATOM 90 SG CYS A 8 19.558 18.491 -9.413 1.00 0.00 S ATOM 0 H CYS A 8 17.777 16.373 -6.044 1.00 0.00 H new ATOM 0 HA CYS A 8 17.362 17.786 -7.501 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.453 17.928 -7.229 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.554 16.586 -7.910 1.00 0.00 H new ATOM 95 N HIS A 9 16.514 19.732 -7.646 1.00 0.00 N ATOM 96 CA HIS A 9 15.806 21.026 -7.866 1.00 0.00 C ATOM 97 C HIS A 9 16.177 22.061 -6.771 1.00 0.00 C ATOM 98 O HIS A 9 16.500 23.214 -7.025 1.00 0.00 O ATOM 99 CB HIS A 9 14.312 20.632 -7.956 1.00 0.00 C ATOM 100 CG HIS A 9 13.007 21.391 -7.825 1.00 0.00 C ATOM 101 ND1 HIS A 9 12.014 21.276 -8.780 1.00 0.00 N ATOM 102 CD2 HIS A 9 12.941 22.618 -7.238 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.445 22.526 -8.711 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.913 23.392 -7.760 1.00 0.00 N ATOM 0 H HIS A 9 15.889 18.929 -7.717 1.00 0.00 H new ATOM 0 HA HIS A 9 16.095 21.548 -8.778 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.234 20.165 -8.938 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.216 19.837 -7.216 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.770 20.482 -9.373 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.610 22.950 -6.458 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.653 22.815 -9.386 1.00 0.00 H new ATOM 113 N LEU A 10 16.090 21.515 -5.570 1.00 0.00 N ATOM 114 CA LEU A 10 16.401 22.225 -4.305 1.00 0.00 C ATOM 115 C LEU A 10 17.889 22.281 -3.854 1.00 0.00 C ATOM 116 O LEU A 10 18.229 23.109 -3.010 1.00 0.00 O ATOM 117 CB LEU A 10 15.379 21.786 -3.223 1.00 0.00 C ATOM 118 CG LEU A 10 13.872 22.022 -3.547 1.00 0.00 C ATOM 119 CD1 LEU A 10 12.982 21.431 -2.453 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.529 23.504 -3.758 1.00 0.00 C ATOM 0 H LEU A 10 15.797 20.549 -5.426 1.00 0.00 H new ATOM 0 HA LEU A 10 16.272 23.289 -4.502 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.523 20.723 -3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.615 22.313 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 10 13.679 21.510 -4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.935 21.608 -2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.161 20.358 -2.378 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.214 21.905 -1.499 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.467 23.604 -3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.765 24.064 -2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.112 23.897 -4.591 1.00 0.00 H new ATOM 132 N GLU A 11 18.812 21.595 -4.546 1.00 0.00 N ATOM 133 CA GLU A 11 20.223 21.983 -4.645 1.00 0.00 C ATOM 134 C GLU A 11 20.517 23.347 -5.351 1.00 0.00 C ATOM 135 O GLU A 11 21.509 24.018 -5.079 1.00 0.00 O ATOM 136 CB GLU A 11 20.849 20.761 -5.350 1.00 0.00 C ATOM 137 CG GLU A 11 21.657 19.817 -4.467 1.00 0.00 C ATOM 138 CD GLU A 11 22.982 20.363 -3.944 1.00 0.00 C ATOM 139 OE1 GLU A 11 23.932 20.633 -4.671 1.00 0.00 O ATOM 140 OE2 GLU A 11 22.983 20.526 -2.595 1.00 0.00 O ATOM 0 H GLU A 11 18.593 20.742 -5.060 1.00 0.00 H new ATOM 0 HA GLU A 11 20.652 22.197 -3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.049 20.190 -5.821 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.496 21.121 -6.150 1.00 0.00 H new ATOM 0 HG2 GLU A 11 21.041 19.533 -3.614 1.00 0.00 H new ATOM 0 HG3 GLU A 11 21.859 18.907 -5.031 1.00 0.00 H new ATOM 148 N HIS A 12 19.646 23.728 -6.299 1.00 0.00 N ATOM 149 CA HIS A 12 19.691 25.027 -7.006 1.00 0.00 C ATOM 150 C HIS A 12 18.287 25.650 -7.211 1.00 0.00 C ATOM 151 O HIS A 12 17.746 25.705 -8.312 1.00 0.00 O ATOM 152 CB HIS A 12 20.675 24.904 -8.185 1.00 0.00 C ATOM 153 CG HIS A 12 20.560 23.817 -9.250 1.00 0.00 C ATOM 154 ND1 HIS A 12 21.628 22.979 -9.519 1.00 0.00 N ATOM 155 CD2 HIS A 12 19.362 23.138 -9.437 1.00 0.00 C ATOM 156 CE1 HIS A 12 20.978 21.794 -9.708 1.00 0.00 C ATOM 157 NE2 HIS A 12 19.607 21.805 -9.759 1.00 0.00 N ATOM 0 H HIS A 12 18.875 23.134 -6.604 1.00 0.00 H new ATOM 0 HA HIS A 12 20.119 25.827 -6.402 1.00 0.00 H new ATOM 0 HB2 HIS A 12 20.649 25.858 -8.712 1.00 0.00 H new ATOM 0 HB3 HIS A 12 21.670 24.808 -7.750 1.00 0.00 H new ATOM 0 HD2 HIS A 12 18.381 23.581 -9.346 1.00 0.00 H new ATOM 0 HE1 HIS A 12 21.529 20.871 -9.815 1.00 0.00 H new ATOM 0 HE2 HIS A 12 18.953 21.052 -9.972 1.00 0.00 H new ATOM 166 N SER A 13 17.691 26.036 -6.081 1.00 0.00 N ATOM 167 CA SER A 13 16.249 26.349 -5.974 1.00 0.00 C ATOM 168 C SER A 13 15.708 27.608 -6.698 1.00 0.00 C ATOM 169 O SER A 13 14.712 27.558 -7.420 1.00 0.00 O ATOM 170 CB SER A 13 15.885 26.343 -4.468 1.00 0.00 C ATOM 171 OG SER A 13 14.471 26.433 -4.292 1.00 0.00 O ATOM 0 H SER A 13 18.194 26.144 -5.200 1.00 0.00 H new ATOM 0 HA SER A 13 15.739 25.569 -6.539 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.257 25.431 -4.002 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.373 27.179 -3.967 1.00 0.00 H new ATOM 0 HG SER A 13 14.259 26.426 -3.335 1.00 0.00 H new ATOM 177 N ASN A 14 16.489 28.672 -6.585 1.00 0.00 N ATOM 178 CA ASN A 14 16.473 29.812 -7.558 1.00 0.00 C ATOM 179 C ASN A 14 16.517 29.426 -9.077 1.00 0.00 C ATOM 180 O ASN A 14 15.874 30.064 -9.909 1.00 0.00 O ATOM 181 CB ASN A 14 17.637 30.802 -7.261 1.00 0.00 C ATOM 182 CG ASN A 14 17.717 31.430 -5.868 1.00 0.00 C ATOM 183 OD1 ASN A 14 16.728 31.695 -5.199 1.00 0.00 O ATOM 184 ND2 ASN A 14 18.906 31.704 -5.400 1.00 0.00 N ATOM 0 H ASN A 14 17.159 28.792 -5.826 1.00 0.00 H new ATOM 0 HA ASN A 14 15.498 30.272 -7.398 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.575 30.277 -7.443 1.00 0.00 H new ATOM 0 HB3 ASN A 14 17.578 31.612 -7.988 1.00 0.00 H new ATOM 0 HD21 ASN A 14 19.005 32.136 -4.482 1.00 0.00 H new ATOM 0 HD22 ASN A 14 19.735 31.485 -5.953 1.00 0.00 H new ATOM 191 N LEU A 15 17.281 28.377 -9.419 1.00 0.00 N ATOM 192 CA LEU A 15 17.453 27.899 -10.811 1.00 0.00 C ATOM 193 C LEU A 15 16.429 26.809 -11.303 1.00 0.00 C ATOM 194 O LEU A 15 16.447 26.440 -12.479 1.00 0.00 O ATOM 195 CB LEU A 15 18.956 27.495 -10.905 1.00 0.00 C ATOM 196 CG LEU A 15 19.958 28.657 -10.599 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.620 28.628 -9.208 1.00 0.00 C ATOM 198 CD2 LEU A 15 21.040 28.757 -11.669 1.00 0.00 C ATOM 0 H LEU A 15 17.803 27.828 -8.736 1.00 0.00 H new ATOM 0 HA LEU A 15 17.205 28.688 -11.522 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.144 26.677 -10.210 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.155 27.114 -11.907 1.00 0.00 H new ATOM 0 HG LEU A 15 19.323 29.543 -10.606 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.293 29.479 -9.108 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.851 28.681 -8.438 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.185 27.703 -9.093 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.719 29.574 -11.425 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.598 27.822 -11.710 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.577 28.946 -12.638 1.00 0.00 H new ATOM 210 N CYS A 16 15.545 26.290 -10.427 1.00 0.00 N ATOM 211 CA CYS A 16 14.463 25.336 -10.785 1.00 0.00 C ATOM 212 C CYS A 16 13.027 25.602 -10.206 1.00 0.00 C ATOM 213 O CYS A 16 12.068 24.944 -10.603 1.00 0.00 O ATOM 214 CB CYS A 16 15.012 23.961 -10.369 1.00 0.00 C ATOM 215 SG CYS A 16 16.243 23.486 -11.612 1.00 0.00 S ATOM 0 H CYS A 16 15.559 26.522 -9.434 1.00 0.00 H new ATOM 0 HA CYS A 16 14.256 25.436 -11.850 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.463 24.009 -9.378 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.210 23.224 -10.319 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.765 26.462 -9.243 1.00 0.00 N TER 223 NH2 A 17H