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+ 170:sc= 0.726 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -150:sc= 0.651 USER MOD Single : A 5 ASN : amide:sc= -0.0609 X(o=-0.061,f=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.0654 K(o=-0.065,f=-2.8!) USER MOD Single : A 12 HIS : no HD1:sc= -0.0272 X(o=-0.027,f=-0.038) 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 14.562 17.015 -16.324 1.00 0.00 N ATOM 2 CA GLY A 1 15.859 17.600 -15.842 1.00 0.00 C ATOM 3 C GLY A 1 16.143 17.408 -14.324 1.00 0.00 C ATOM 4 O GLY A 1 15.460 16.619 -13.674 1.00 0.00 O ATOM 0 H1 GLY A 1 14.378 17.334 -17.297 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.621 15.977 -16.305 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.788 17.329 -15.704 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.675 17.152 -16.409 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.864 18.667 -16.065 1.00 0.00 H new ATOM 10 N CYS A 2 17.111 18.125 -13.724 1.00 0.00 N ATOM 11 CA CYS A 2 17.437 17.922 -12.275 1.00 0.00 C ATOM 12 C CYS A 2 16.471 18.711 -11.299 1.00 0.00 C ATOM 13 O CYS A 2 16.000 18.158 -10.307 1.00 0.00 O ATOM 14 CB CYS A 2 18.911 18.333 -12.112 1.00 0.00 C ATOM 15 SG CYS A 2 19.241 18.754 -10.390 1.00 0.00 S ATOM 0 H CYS A 2 17.675 18.834 -14.193 1.00 0.00 H new ATOM 0 HA CYS A 2 17.286 16.880 -11.992 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.562 17.518 -12.428 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.133 19.186 -12.753 1.00 0.00 H new ATOM 20 N CYS A 3 16.127 19.980 -11.588 1.00 0.00 N ATOM 21 CA CYS A 3 14.826 20.600 -11.235 1.00 0.00 C ATOM 22 C CYS A 3 13.487 19.762 -11.375 1.00 0.00 C ATOM 23 O CYS A 3 12.507 20.103 -10.714 1.00 0.00 O ATOM 24 CB CYS A 3 14.880 21.721 -12.293 1.00 0.00 C ATOM 25 SG CYS A 3 16.179 22.947 -11.997 1.00 0.00 S ATOM 0 H CYS A 3 16.752 20.618 -12.081 1.00 0.00 H new ATOM 0 HA CYS A 3 14.755 20.831 -10.172 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.033 21.273 -13.275 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.915 22.228 -12.321 1.00 0.00 H new ATOM 30 N SER A 4 13.420 18.686 -12.185 1.00 0.00 N ATOM 31 CA SER A 4 12.322 17.678 -12.114 1.00 0.00 C ATOM 32 C SER A 4 12.332 16.659 -10.912 1.00 0.00 C ATOM 33 O SER A 4 11.322 16.001 -10.662 1.00 0.00 O ATOM 34 CB SER A 4 12.262 16.958 -13.467 1.00 0.00 C ATOM 35 OG SER A 4 12.267 17.813 -14.620 1.00 0.00 O ATOM 0 H SER A 4 14.115 18.485 -12.904 1.00 0.00 H new ATOM 0 HA SER A 4 11.417 18.245 -11.899 1.00 0.00 H new ATOM 0 HB2 SER A 4 13.112 16.279 -13.536 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.361 16.345 -13.494 1.00 0.00 H new ATOM 0 HG SER A 4 11.772 17.383 -15.348 1.00 0.00 H new ATOM 41 N ASN A 5 13.423 16.565 -10.141 1.00 0.00 N ATOM 42 CA ASN A 5 13.518 15.810 -8.887 1.00 0.00 C ATOM 43 C ASN A 5 13.099 16.594 -7.592 1.00 0.00 C ATOM 44 O ASN A 5 13.054 17.828 -7.618 1.00 0.00 O ATOM 45 CB ASN A 5 15.006 15.397 -8.796 1.00 0.00 C ATOM 46 CG ASN A 5 15.453 14.037 -9.250 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.174 13.550 -10.336 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.300 13.461 -8.458 1.00 0.00 N ATOM 0 H ASN A 5 14.297 17.031 -10.384 1.00 0.00 H new ATOM 0 HA ASN A 5 12.815 14.977 -8.919 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.578 16.129 -9.366 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.305 15.501 -7.753 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.746 12.587 -8.737 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.521 13.881 -7.555 1.00 0.00 H new ATOM 55 N PRO A 6 12.920 15.946 -6.408 1.00 0.00 N ATOM 56 CA PRO A 6 12.932 16.658 -5.095 1.00 0.00 C ATOM 57 C PRO A 6 14.249 17.411 -4.715 1.00 0.00 C ATOM 58 O PRO A 6 14.277 18.623 -4.508 1.00 0.00 O ATOM 59 CB PRO A 6 12.519 15.524 -4.145 1.00 0.00 C ATOM 60 CG PRO A 6 13.109 14.267 -4.793 1.00 0.00 C ATOM 61 CD PRO A 6 12.800 14.476 -6.275 1.00 0.00 C ATOM 0 HA PRO A 6 12.267 17.521 -5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.915 15.679 -3.141 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.435 15.455 -4.053 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.180 14.182 -4.611 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.647 13.358 -4.407 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.505 13.949 -6.917 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.803 14.122 -6.538 1.00 0.00 H new ATOM 69 N VAL A 7 15.344 16.665 -4.645 1.00 0.00 N ATOM 70 CA VAL A 7 16.539 17.031 -3.829 1.00 0.00 C ATOM 71 C VAL A 7 17.586 17.841 -4.634 1.00 0.00 C ATOM 72 O VAL A 7 17.982 18.935 -4.218 1.00 0.00 O ATOM 73 CB VAL A 7 17.053 15.688 -3.188 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.468 15.753 -2.564 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.125 15.159 -2.065 1.00 0.00 C ATOM 0 H VAL A 7 15.448 15.783 -5.147 1.00 0.00 H new ATOM 0 HA VAL A 7 16.294 17.730 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 7 17.066 15.024 -4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.728 14.779 -2.150 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.192 16.026 -3.332 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.482 16.500 -1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.533 14.232 -1.663 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.057 15.901 -1.269 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.131 14.972 -2.472 1.00 0.00 H new ATOM 85 N CYS A 8 18.013 17.345 -5.806 1.00 0.00 N ATOM 86 CA CYS A 8 18.874 18.128 -6.728 1.00 0.00 C ATOM 87 C CYS A 8 18.308 19.418 -7.392 1.00 0.00 C ATOM 88 O CYS A 8 19.043 20.354 -7.731 1.00 0.00 O ATOM 89 CB CYS A 8 19.661 17.215 -7.691 1.00 0.00 C ATOM 90 SG CYS A 8 18.806 17.128 -9.277 1.00 0.00 S ATOM 0 H CYS A 8 17.781 16.411 -6.143 1.00 0.00 H new ATOM 0 HA CYS A 8 19.573 18.597 -6.035 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.670 17.602 -7.831 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.759 16.217 -7.264 1.00 0.00 H new ATOM 95 N HIS A 9 16.978 19.488 -7.453 1.00 0.00 N ATOM 96 CA HIS A 9 16.208 20.736 -7.602 1.00 0.00 C ATOM 97 C HIS A 9 16.562 21.788 -6.505 1.00 0.00 C ATOM 98 O HIS A 9 16.679 22.972 -6.799 1.00 0.00 O ATOM 99 CB HIS A 9 14.705 20.315 -7.638 1.00 0.00 C ATOM 100 CG HIS A 9 13.498 21.237 -7.347 1.00 0.00 C ATOM 101 ND1 HIS A 9 12.448 21.322 -8.241 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.438 22.355 -6.512 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.905 22.544 -7.934 1.00 0.00 C ATOM 104 NE2 HIS A 9 12.388 23.200 -6.842 1.00 0.00 N ATOM 0 H HIS A 9 16.385 18.660 -7.399 1.00 0.00 H new ATOM 0 HA HIS A 9 16.460 21.259 -8.525 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.535 19.913 -8.637 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.615 19.483 -6.940 1.00 0.00 H new ATOM 0 HD1 HIS A 9 12.152 20.649 -8.948 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.129 22.540 -5.703 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.119 22.972 -8.539 1.00 0.00 H new ATOM 113 N LEU A 10 16.601 21.348 -5.248 1.00 0.00 N ATOM 114 CA LEU A 10 16.649 22.250 -4.046 1.00 0.00 C ATOM 115 C LEU A 10 18.035 22.865 -3.693 1.00 0.00 C ATOM 116 O LEU A 10 18.161 24.071 -3.484 1.00 0.00 O ATOM 117 CB LEU A 10 15.921 21.586 -2.847 1.00 0.00 C ATOM 118 CG LEU A 10 14.374 21.492 -2.958 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.820 20.581 -1.857 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.678 22.862 -2.867 1.00 0.00 C ATOM 0 H LEU A 10 16.601 20.356 -5.009 1.00 0.00 H new ATOM 0 HA LEU A 10 16.098 23.147 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.318 20.579 -2.718 1.00 0.00 H new ATOM 0 HB3 LEU A 10 16.168 22.144 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 10 14.163 21.078 -3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.735 20.523 -1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.247 19.583 -1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 10 14.084 20.988 -0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.599 22.728 -2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.912 23.326 -1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.029 23.503 -3.676 1.00 0.00 H new ATOM 132 N GLU A 11 19.097 22.074 -3.805 1.00 0.00 N ATOM 133 CA GLU A 11 20.422 22.493 -4.284 1.00 0.00 C ATOM 134 C GLU A 11 20.588 23.645 -5.323 1.00 0.00 C ATOM 135 O GLU A 11 21.575 24.379 -5.312 1.00 0.00 O ATOM 136 CB GLU A 11 20.985 21.146 -4.812 1.00 0.00 C ATOM 137 CG GLU A 11 22.132 20.545 -4.001 1.00 0.00 C ATOM 138 CD GLU A 11 23.464 21.293 -4.099 1.00 0.00 C ATOM 139 OE1 GLU A 11 23.989 21.571 -5.174 1.00 0.00 O ATOM 140 OE2 GLU A 11 23.985 21.606 -2.880 1.00 0.00 O ATOM 0 H GLU A 11 19.064 21.085 -3.557 1.00 0.00 H new ATOM 0 HA GLU A 11 20.942 22.991 -3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.171 20.422 -4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.326 21.293 -5.837 1.00 0.00 H new ATOM 0 HG2 GLU A 11 21.833 20.505 -2.954 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.287 19.517 -4.328 1.00 0.00 H new ATOM 148 N HIS A 12 19.642 23.740 -6.267 1.00 0.00 N ATOM 149 CA HIS A 12 19.603 24.832 -7.272 1.00 0.00 C ATOM 150 C HIS A 12 18.182 25.479 -7.383 1.00 0.00 C ATOM 151 O HIS A 12 17.603 25.552 -8.465 1.00 0.00 O ATOM 152 CB HIS A 12 20.114 24.245 -8.617 1.00 0.00 C ATOM 153 CG HIS A 12 21.494 23.567 -8.642 1.00 0.00 C ATOM 154 ND1 HIS A 12 21.606 22.191 -8.514 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.730 24.180 -8.342 1.00 0.00 C ATOM 156 CE1 HIS A 12 22.890 22.081 -8.041 1.00 0.00 C ATOM 157 NE2 HIS A 12 23.663 23.211 -7.976 1.00 0.00 N ATOM 0 H HIS A 12 18.880 23.068 -6.363 1.00 0.00 H new ATOM 0 HA HIS A 12 20.252 25.653 -6.967 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.380 23.517 -8.961 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.128 25.053 -9.348 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.924 25.241 -8.389 1.00 0.00 H new ATOM 0 HE1 HIS A 12 23.282 21.125 -7.727 1.00 0.00 H new ATOM 0 HE2 HIS A 12 24.647 23.314 -7.729 1.00 0.00 H new ATOM 166 N SER A 13 17.592 25.911 -6.257 1.00 0.00 N ATOM 167 CA SER A 13 16.129 26.183 -6.159 1.00 0.00 C ATOM 168 C SER A 13 15.555 27.406 -6.926 1.00 0.00 C ATOM 169 O SER A 13 14.523 27.328 -7.592 1.00 0.00 O ATOM 170 CB SER A 13 15.676 26.175 -4.680 1.00 0.00 C ATOM 171 OG SER A 13 14.266 25.960 -4.598 1.00 0.00 O ATOM 0 H SER A 13 18.101 26.084 -5.390 1.00 0.00 H new ATOM 0 HA SER A 13 15.687 25.352 -6.709 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.203 25.392 -4.135 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.935 27.122 -4.207 1.00 0.00 H new ATOM 0 HG SER A 13 13.990 25.955 -3.658 1.00 0.00 H new ATOM 177 N ASN A 14 16.334 28.477 -6.887 1.00 0.00 N ATOM 178 CA ASN A 14 16.254 29.595 -7.870 1.00 0.00 C ATOM 179 C ASN A 14 16.476 29.228 -9.382 1.00 0.00 C ATOM 180 O ASN A 14 15.951 29.930 -10.245 1.00 0.00 O ATOM 181 CB ASN A 14 17.219 30.706 -7.366 1.00 0.00 C ATOM 182 CG ASN A 14 16.919 32.108 -7.895 1.00 0.00 C ATOM 183 OD1 ASN A 14 16.133 32.850 -7.325 1.00 0.00 O ATOM 184 ND2 ASN A 14 17.517 32.530 -8.979 1.00 0.00 N ATOM 0 H ASN A 14 17.051 28.614 -6.175 1.00 0.00 H new ATOM 0 HA ASN A 14 15.219 29.937 -7.897 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.185 30.730 -6.277 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.237 30.438 -7.647 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.324 33.466 -9.336 1.00 0.00 H new ATOM 0 HD22 ASN A 14 18.176 31.923 -9.467 1.00 0.00 H new ATOM 191 N LEU A 15 17.204 28.141 -9.718 1.00 0.00 N ATOM 192 CA LEU A 15 17.171 27.571 -11.102 1.00 0.00 C ATOM 193 C LEU A 15 16.031 26.521 -11.412 1.00 0.00 C ATOM 194 O LEU A 15 15.972 25.971 -12.515 1.00 0.00 O ATOM 195 CB LEU A 15 18.585 27.019 -11.451 1.00 0.00 C ATOM 196 CG LEU A 15 19.802 27.979 -11.329 1.00 0.00 C ATOM 197 CD1 LEU A 15 21.109 27.217 -11.592 1.00 0.00 C ATOM 198 CD2 LEU A 15 19.709 29.172 -12.296 1.00 0.00 C ATOM 0 H LEU A 15 17.814 27.641 -9.071 1.00 0.00 H new ATOM 0 HA LEU A 15 16.900 28.399 -11.757 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.774 26.159 -10.808 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.554 26.650 -12.476 1.00 0.00 H new ATOM 0 HG LEU A 15 19.793 28.371 -10.312 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.953 27.901 -11.503 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.215 26.414 -10.863 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.088 26.795 -12.597 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.583 29.811 -12.170 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.671 28.806 -13.322 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.807 29.745 -12.081 1.00 0.00 H new ATOM 210 N CYS A 16 15.146 26.209 -10.448 1.00 0.00 N ATOM 211 CA CYS A 16 14.210 25.087 -10.488 1.00 0.00 C ATOM 212 C CYS A 16 12.707 25.378 -10.166 1.00 0.00 C ATOM 213 O CYS A 16 11.817 24.719 -10.691 1.00 0.00 O ATOM 214 CB CYS A 16 14.875 24.209 -9.443 1.00 0.00 C ATOM 215 SG CYS A 16 16.333 23.318 -10.035 1.00 0.00 S ATOM 0 H CYS A 16 15.066 26.756 -9.591 1.00 0.00 H new ATOM 0 HA CYS A 16 14.082 24.679 -11.491 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.163 24.830 -8.594 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.146 23.486 -9.076 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.344 26.224 -9.219 1.00 0.00 N TER 223 NH2 A 17H