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 1 GLY N :NH3+ -176:sc= 0.654 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.602 USER MOD Single : A 5 ASN : amide:sc= -0.0952 K(o=-0.095,f=-0.92) USER MOD Single : A 9 HIS : no HE2:sc= -0.541 X(o=-0.54,f=-0.99) USER MOD Single : A 12 HIS : no HE2:sc= 0.463 K(o=0.46,f=-1.5!) 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 14.432 13.271 -13.202 1.00 0.00 N ATOM 2 CA GLY A 1 15.517 14.193 -12.746 1.00 0.00 C ATOM 3 C GLY A 1 16.063 15.239 -13.751 1.00 0.00 C ATOM 4 O GLY A 1 15.808 15.141 -14.945 1.00 0.00 O ATOM 0 H1 GLY A 1 14.124 12.677 -12.406 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.626 13.829 -13.550 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.790 12.665 -13.968 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.150 14.731 -11.872 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.356 13.581 -12.414 1.00 0.00 H new ATOM 10 N CYS A 2 16.864 16.247 -13.386 1.00 0.00 N ATOM 11 CA CYS A 2 17.331 16.492 -11.994 1.00 0.00 C ATOM 12 C CYS A 2 16.351 17.440 -11.195 1.00 0.00 C ATOM 13 O CYS A 2 15.954 17.099 -10.087 1.00 0.00 O ATOM 14 CB CYS A 2 18.754 17.067 -12.108 1.00 0.00 C ATOM 15 SG CYS A 2 19.146 17.973 -10.596 1.00 0.00 S ATOM 0 H CYS A 2 17.218 16.933 -14.052 1.00 0.00 H new ATOM 0 HA CYS A 2 17.342 15.567 -11.418 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.474 16.263 -12.262 1.00 0.00 H new ATOM 0 HB3 CYS A 2 18.825 17.728 -12.972 1.00 0.00 H new ATOM 20 N CYS A 3 15.940 18.608 -11.714 1.00 0.00 N ATOM 21 CA CYS A 3 14.788 19.392 -11.211 1.00 0.00 C ATOM 22 C CYS A 3 13.371 18.710 -11.150 1.00 0.00 C ATOM 23 O CYS A 3 12.558 19.085 -10.304 1.00 0.00 O ATOM 24 CB CYS A 3 14.913 20.601 -12.145 1.00 0.00 C ATOM 25 SG CYS A 3 16.186 21.689 -11.467 1.00 0.00 S ATOM 0 H CYS A 3 16.404 19.047 -12.510 1.00 0.00 H new ATOM 0 HA CYS A 3 14.836 19.596 -10.141 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.180 20.280 -13.152 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.961 21.126 -12.220 1.00 0.00 H new ATOM 30 N SER A 4 13.097 17.671 -11.957 1.00 0.00 N ATOM 31 CA SER A 4 12.028 16.680 -11.702 1.00 0.00 C ATOM 32 C SER A 4 12.317 15.546 -10.640 1.00 0.00 C ATOM 33 O SER A 4 11.478 14.671 -10.433 1.00 0.00 O ATOM 34 CB SER A 4 11.704 16.154 -13.119 1.00 0.00 C ATOM 35 OG SER A 4 12.809 15.582 -13.833 1.00 0.00 O ATOM 0 H SER A 4 13.616 17.490 -12.816 1.00 0.00 H new ATOM 0 HA SER A 4 11.185 17.151 -11.197 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.918 15.403 -13.038 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.299 16.976 -13.709 1.00 0.00 H new ATOM 0 HG SER A 4 12.507 15.278 -14.714 1.00 0.00 H new ATOM 41 N ASN A 5 13.442 15.588 -9.904 1.00 0.00 N ATOM 42 CA ASN A 5 13.521 15.080 -8.516 1.00 0.00 C ATOM 43 C ASN A 5 13.137 16.199 -7.474 1.00 0.00 C ATOM 44 O ASN A 5 13.196 17.395 -7.788 1.00 0.00 O ATOM 45 CB ASN A 5 15.016 14.734 -8.245 1.00 0.00 C ATOM 46 CG ASN A 5 15.689 13.570 -8.946 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.290 13.040 -9.976 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.776 13.161 -8.352 1.00 0.00 N ATOM 0 H ASN A 5 14.321 15.973 -10.250 1.00 0.00 H new ATOM 0 HA ASN A 5 12.845 14.232 -8.411 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.597 15.626 -8.478 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.114 14.561 -7.173 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.311 12.386 -8.744 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.091 13.616 -7.495 1.00 0.00 H new ATOM 55 N PRO A 6 12.865 15.864 -6.187 1.00 0.00 N ATOM 56 CA PRO A 6 12.805 16.876 -5.088 1.00 0.00 C ATOM 57 C PRO A 6 14.139 17.612 -4.737 1.00 0.00 C ATOM 58 O PRO A 6 14.192 18.831 -4.583 1.00 0.00 O ATOM 59 CB PRO A 6 12.226 16.023 -3.941 1.00 0.00 C ATOM 60 CG PRO A 6 12.797 14.632 -4.222 1.00 0.00 C ATOM 61 CD PRO A 6 12.696 14.470 -5.727 1.00 0.00 C ATOM 0 HA PRO A 6 12.210 17.749 -5.356 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.536 16.396 -2.965 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.136 16.021 -3.950 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.830 14.553 -3.884 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.231 13.859 -3.702 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.470 13.812 -6.121 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.736 14.052 -6.031 1.00 0.00 H new ATOM 69 N VAL A 7 15.217 16.844 -4.627 1.00 0.00 N ATOM 70 CA VAL A 7 16.438 17.235 -3.866 1.00 0.00 C ATOM 71 C VAL A 7 17.480 17.991 -4.722 1.00 0.00 C ATOM 72 O VAL A 7 17.900 19.088 -4.349 1.00 0.00 O ATOM 73 CB VAL A 7 16.958 15.921 -3.170 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.411 15.969 -2.634 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.089 15.512 -1.953 1.00 0.00 C ATOM 0 H VAL A 7 15.287 15.923 -5.060 1.00 0.00 H new ATOM 0 HA VAL A 7 16.211 17.980 -3.103 1.00 0.00 H new ATOM 0 HB VAL A 7 16.902 15.205 -3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.662 15.012 -2.176 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.096 16.168 -3.458 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.499 16.761 -1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.490 14.601 -1.509 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.101 16.312 -1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.064 15.336 -2.280 1.00 0.00 H new ATOM 85 N CYS A 8 17.896 17.441 -5.872 1.00 0.00 N ATOM 86 CA CYS A 8 18.840 18.150 -6.784 1.00 0.00 C ATOM 87 C CYS A 8 18.348 19.404 -7.580 1.00 0.00 C ATOM 88 O CYS A 8 19.099 20.312 -7.945 1.00 0.00 O ATOM 89 CB CYS A 8 19.680 17.158 -7.605 1.00 0.00 C ATOM 90 SG CYS A 8 18.762 16.704 -9.078 1.00 0.00 S ATOM 0 H CYS A 8 17.605 16.520 -6.200 1.00 0.00 H new ATOM 0 HA CYS A 8 19.492 18.669 -6.082 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.634 17.608 -7.879 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.904 16.272 -7.012 1.00 0.00 H new ATOM 95 N HIS A 9 17.032 19.479 -7.703 1.00 0.00 N ATOM 96 CA HIS A 9 16.227 20.727 -7.819 1.00 0.00 C ATOM 97 C HIS A 9 16.624 21.855 -6.823 1.00 0.00 C ATOM 98 O HIS A 9 16.788 23.015 -7.177 1.00 0.00 O ATOM 99 CB HIS A 9 14.763 20.256 -7.651 1.00 0.00 C ATOM 100 CG HIS A 9 13.443 20.918 -7.294 1.00 0.00 C ATOM 101 ND1 HIS A 9 12.247 20.457 -7.805 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.344 22.259 -7.060 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.538 21.628 -7.902 1.00 0.00 C ATOM 104 NE2 HIS A 9 12.095 22.761 -7.389 1.00 0.00 N ATOM 0 H HIS A 9 16.450 18.642 -7.728 1.00 0.00 H new ATOM 0 HA HIS A 9 16.402 21.212 -8.779 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.547 19.781 -8.608 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.845 19.460 -6.911 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.967 19.506 -8.045 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.148 22.861 -6.663 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.566 21.651 -8.372 1.00 0.00 H new ATOM 113 N LEU A 10 16.617 21.435 -5.568 1.00 0.00 N ATOM 114 CA LEU A 10 16.638 22.341 -4.368 1.00 0.00 C ATOM 115 C LEU A 10 18.027 22.739 -3.781 1.00 0.00 C ATOM 116 O LEU A 10 18.188 23.850 -3.278 1.00 0.00 O ATOM 117 CB LEU A 10 15.630 21.863 -3.289 1.00 0.00 C ATOM 118 CG LEU A 10 14.128 21.969 -3.659 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.257 21.341 -2.569 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.651 23.415 -3.911 1.00 0.00 C ATOM 0 H LEU A 10 16.596 20.445 -5.321 1.00 0.00 H new ATOM 0 HA LEU A 10 16.306 23.299 -4.768 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.851 20.823 -3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.801 22.441 -2.381 1.00 0.00 H new ATOM 0 HG LEU A 10 14.020 21.424 -4.597 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.207 21.426 -2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.518 20.289 -2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.425 21.860 -1.625 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.591 23.409 -4.165 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.806 24.011 -3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.219 23.847 -4.735 1.00 0.00 H new ATOM 132 N GLU A 11 19.069 21.938 -4.007 1.00 0.00 N ATOM 133 CA GLU A 11 20.399 22.416 -4.408 1.00 0.00 C ATOM 134 C GLU A 11 20.555 23.700 -5.281 1.00 0.00 C ATOM 135 O GLU A 11 21.500 24.473 -5.140 1.00 0.00 O ATOM 136 CB GLU A 11 20.954 21.167 -5.114 1.00 0.00 C ATOM 137 CG GLU A 11 21.840 20.196 -4.329 1.00 0.00 C ATOM 138 CD GLU A 11 22.508 19.118 -5.190 1.00 0.00 C ATOM 139 OE1 GLU A 11 22.471 19.103 -6.421 1.00 0.00 O ATOM 140 OE2 GLU A 11 23.142 18.182 -4.430 1.00 0.00 O ATOM 0 H GLU A 11 19.015 20.923 -3.916 1.00 0.00 H new ATOM 0 HA GLU A 11 20.924 22.787 -3.528 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.104 20.601 -5.495 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.525 21.506 -5.979 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.614 20.764 -3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 11 21.237 19.710 -3.562 1.00 0.00 H new ATOM 148 N HIS A 12 19.653 23.856 -6.252 1.00 0.00 N ATOM 149 CA HIS A 12 19.614 24.970 -7.171 1.00 0.00 C ATOM 150 C HIS A 12 18.198 25.620 -7.181 1.00 0.00 C ATOM 151 O HIS A 12 17.517 25.648 -8.208 1.00 0.00 O ATOM 152 CB HIS A 12 19.987 24.338 -8.497 1.00 0.00 C ATOM 153 CG HIS A 12 21.260 23.496 -8.717 1.00 0.00 C ATOM 154 ND1 HIS A 12 21.235 22.113 -8.786 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.590 23.946 -8.584 1.00 0.00 C ATOM 156 CE1 HIS A 12 22.567 21.817 -8.640 1.00 0.00 C ATOM 157 NE2 HIS A 12 23.460 22.856 -8.554 1.00 0.00 N ATOM 0 H HIS A 12 18.907 23.180 -6.417 1.00 0.00 H new ATOM 0 HA HIS A 12 20.287 25.787 -6.911 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.148 23.702 -8.779 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.029 25.151 -9.222 1.00 0.00 H new ATOM 0 HD1 HIS A 12 20.441 21.485 -8.911 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.890 24.981 -8.516 1.00 0.00 H new ATOM 0 HE1 HIS A 12 22.904 20.792 -8.594 1.00 0.00 H new ATOM 166 N SER A 13 17.704 26.045 -6.021 1.00 0.00 N ATOM 167 CA SER A 13 16.270 26.382 -5.845 1.00 0.00 C ATOM 168 C SER A 13 15.747 27.643 -6.596 1.00 0.00 C ATOM 169 O SER A 13 14.666 27.653 -7.178 1.00 0.00 O ATOM 170 CB SER A 13 15.918 26.402 -4.338 1.00 0.00 C ATOM 171 OG SER A 13 16.581 27.464 -3.647 1.00 0.00 O ATOM 0 H SER A 13 18.267 26.169 -5.179 1.00 0.00 H new ATOM 0 HA SER A 13 15.727 25.581 -6.347 1.00 0.00 H new ATOM 0 HB2 SER A 13 14.840 26.509 -4.219 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.195 25.448 -3.888 1.00 0.00 H new ATOM 0 HG SER A 13 16.332 27.444 -2.699 1.00 0.00 H new ATOM 177 N ASN A 14 16.631 28.630 -6.666 1.00 0.00 N ATOM 178 CA ASN A 14 16.617 29.686 -7.714 1.00 0.00 C ATOM 179 C ASN A 14 16.649 29.229 -9.214 1.00 0.00 C ATOM 180 O ASN A 14 16.140 29.970 -10.055 1.00 0.00 O ATOM 181 CB ASN A 14 17.764 30.675 -7.366 1.00 0.00 C ATOM 182 CG ASN A 14 17.580 32.098 -7.894 1.00 0.00 C ATOM 183 OD1 ASN A 14 17.027 32.959 -7.226 1.00 0.00 O ATOM 184 ND2 ASN A 14 18.027 32.409 -9.083 1.00 0.00 N ATOM 0 H ASN A 14 17.393 28.736 -5.997 1.00 0.00 H new ATOM 0 HA ASN A 14 15.633 30.153 -7.678 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.869 30.718 -6.282 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.698 30.276 -7.761 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.912 33.358 -9.439 1.00 0.00 H new ATOM 0 HD22 ASN A 14 18.491 31.703 -9.654 1.00 0.00 H new ATOM 191 N LEU A 15 17.196 28.048 -9.578 1.00 0.00 N ATOM 192 CA LEU A 15 16.978 27.488 -10.947 1.00 0.00 C ATOM 193 C LEU A 15 15.620 26.732 -11.192 1.00 0.00 C ATOM 194 O LEU A 15 15.232 26.553 -12.349 1.00 0.00 O ATOM 195 CB LEU A 15 18.203 26.629 -11.380 1.00 0.00 C ATOM 196 CG LEU A 15 19.612 27.283 -11.352 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.667 26.280 -11.838 1.00 0.00 C ATOM 198 CD2 LEU A 15 19.705 28.551 -12.221 1.00 0.00 C ATOM 0 H LEU A 15 17.777 27.472 -8.969 1.00 0.00 H new ATOM 0 HA LEU A 15 16.886 28.364 -11.589 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.233 25.748 -10.739 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.020 26.278 -12.396 1.00 0.00 H new ATOM 0 HG LEU A 15 19.795 27.572 -10.317 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.651 26.747 -11.815 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.665 25.406 -11.187 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.435 25.973 -12.858 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.713 28.961 -12.160 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.478 28.300 -13.257 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.990 29.291 -11.862 1.00 0.00 H new ATOM 210 N CYS A 16 14.934 26.226 -10.147 1.00 0.00 N ATOM 211 CA CYS A 16 13.785 25.290 -10.291 1.00 0.00 C ATOM 212 C CYS A 16 12.516 25.503 -9.392 1.00 0.00 C ATOM 213 O CYS A 16 11.554 24.743 -9.480 1.00 0.00 O ATOM 214 CB CYS A 16 14.428 23.909 -10.052 1.00 0.00 C ATOM 215 SG CYS A 16 15.528 23.569 -11.455 1.00 0.00 S ATOM 0 H CYS A 16 15.156 26.451 -9.177 1.00 0.00 H new ATOM 0 HA CYS A 16 13.333 25.446 -11.271 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.987 23.903 -9.116 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.662 23.138 -9.970 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.419 26.431 -8.465 1.00 0.00 N TER 223 NH2 A 17H