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+ -172:sc= 0.711 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.649 USER MOD Set 1.3: A 5 ASN : amide:sc= -0.122 K(o=1.2,f=-1) USER MOD Single : A 9 HIS : no HE2:sc= -0.383 K(o=-0.38,f=-1) USER MOD Single : A 12 HIS : no HE2:sc=-0.00986 X(o=-0.0099,f=-0.27) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0455 X(o=-0.045,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.059 14.027 -13.141 1.00 0.00 N ATOM 2 CA GLY A 1 16.088 14.977 -12.615 1.00 0.00 C ATOM 3 C GLY A 1 16.607 16.088 -13.554 1.00 0.00 C ATOM 4 O GLY A 1 16.438 16.002 -14.763 1.00 0.00 O ATOM 0 H1 GLY A 1 14.710 13.429 -12.365 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.266 14.564 -13.547 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.484 13.427 -13.877 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.674 15.457 -11.728 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.946 14.390 -12.288 1.00 0.00 H new ATOM 10 N CYS A 2 17.317 17.140 -13.128 1.00 0.00 N ATOM 11 CA CYS A 2 17.660 17.441 -11.707 1.00 0.00 C ATOM 12 C CYS A 2 16.577 18.357 -11.003 1.00 0.00 C ATOM 13 O CYS A 2 16.057 17.970 -9.960 1.00 0.00 O ATOM 14 CB CYS A 2 19.087 18.023 -11.778 1.00 0.00 C ATOM 15 SG CYS A 2 19.488 19.059 -10.356 1.00 0.00 S ATOM 0 H CYS A 2 17.687 17.837 -13.774 1.00 0.00 H new ATOM 0 HA CYS A 2 17.647 16.562 -11.062 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.806 17.206 -11.841 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.191 18.610 -12.691 1.00 0.00 H new ATOM 20 N CYS A 3 16.172 19.501 -11.591 1.00 0.00 N ATOM 21 CA CYS A 3 14.858 20.181 -11.315 1.00 0.00 C ATOM 22 C CYS A 3 13.556 19.293 -11.198 1.00 0.00 C ATOM 23 O CYS A 3 12.729 19.511 -10.314 1.00 0.00 O ATOM 24 CB CYS A 3 14.701 21.143 -12.519 1.00 0.00 C ATOM 25 SG CYS A 3 15.742 22.618 -12.416 1.00 0.00 S ATOM 0 H CYS A 3 16.741 19.995 -12.278 1.00 0.00 H new ATOM 0 HA CYS A 3 14.917 20.622 -10.320 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.940 20.604 -13.436 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.658 21.450 -12.593 1.00 0.00 H new ATOM 30 N SER A 4 13.380 18.294 -12.069 1.00 0.00 N ATOM 31 CA SER A 4 12.337 17.247 -11.953 1.00 0.00 C ATOM 32 C SER A 4 12.583 16.081 -10.925 1.00 0.00 C ATOM 33 O SER A 4 11.776 15.161 -10.816 1.00 0.00 O ATOM 34 CB SER A 4 12.180 16.771 -13.416 1.00 0.00 C ATOM 35 OG SER A 4 13.362 16.213 -14.006 1.00 0.00 O ATOM 0 H SER A 4 13.967 18.181 -12.895 1.00 0.00 H new ATOM 0 HA SER A 4 11.430 17.657 -11.509 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.386 16.025 -13.455 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.854 17.615 -14.023 1.00 0.00 H new ATOM 0 HG SER A 4 13.170 15.939 -14.927 1.00 0.00 H new ATOM 41 N ASN A 5 13.663 16.130 -10.132 1.00 0.00 N ATOM 42 CA ASN A 5 13.771 15.482 -8.819 1.00 0.00 C ATOM 43 C ASN A 5 13.274 16.354 -7.604 1.00 0.00 C ATOM 44 O ASN A 5 13.227 17.582 -7.725 1.00 0.00 O ATOM 45 CB ASN A 5 15.272 15.177 -8.665 1.00 0.00 C ATOM 46 CG ASN A 5 15.813 13.824 -9.019 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.655 13.286 -10.110 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.627 13.356 -8.136 1.00 0.00 N ATOM 0 H ASN A 5 14.509 16.636 -10.395 1.00 0.00 H new ATOM 0 HA ASN A 5 13.125 14.604 -8.793 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.812 15.907 -9.267 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.534 15.366 -7.624 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.165 12.512 -8.334 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.733 13.829 -7.239 1.00 0.00 H new ATOM 55 N PRO A 6 13.033 15.795 -6.384 1.00 0.00 N ATOM 56 CA PRO A 6 12.918 16.608 -5.133 1.00 0.00 C ATOM 57 C PRO A 6 14.176 17.432 -4.697 1.00 0.00 C ATOM 58 O PRO A 6 14.142 18.652 -4.532 1.00 0.00 O ATOM 59 CB PRO A 6 12.462 15.536 -4.132 1.00 0.00 C ATOM 60 CG PRO A 6 13.138 14.255 -4.628 1.00 0.00 C ATOM 61 CD PRO A 6 12.950 14.337 -6.142 1.00 0.00 C ATOM 0 HA PRO A 6 12.232 17.448 -5.244 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.770 15.782 -3.116 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.377 15.436 -4.121 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.192 14.221 -4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.671 13.363 -4.210 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.724 13.790 -6.679 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.991 13.925 -6.457 1.00 0.00 H new ATOM 69 N VAL A 7 15.287 16.727 -4.527 1.00 0.00 N ATOM 70 CA VAL A 7 16.473 17.203 -3.754 1.00 0.00 C ATOM 71 C VAL A 7 17.494 17.972 -4.639 1.00 0.00 C ATOM 72 O VAL A 7 17.908 19.082 -4.298 1.00 0.00 O ATOM 73 CB VAL A 7 17.035 15.938 -3.008 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.444 16.107 -2.391 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.123 15.465 -1.846 1.00 0.00 C ATOM 0 H VAL A 7 15.411 15.794 -4.919 1.00 0.00 H new ATOM 0 HA VAL A 7 16.208 17.960 -3.016 1.00 0.00 H new ATOM 0 HB VAL A 7 17.077 15.208 -3.816 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.740 15.180 -1.900 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.160 16.345 -3.178 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.426 16.915 -1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.564 14.589 -1.371 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.024 16.265 -1.112 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.139 15.208 -2.237 1.00 0.00 H new ATOM 85 N CYS A 8 17.872 17.417 -5.801 1.00 0.00 N ATOM 86 CA CYS A 8 18.690 18.144 -6.806 1.00 0.00 C ATOM 87 C CYS A 8 18.141 19.445 -7.453 1.00 0.00 C ATOM 88 O CYS A 8 18.886 20.369 -7.801 1.00 0.00 O ATOM 89 CB CYS A 8 19.262 17.142 -7.829 1.00 0.00 C ATOM 90 SG CYS A 8 20.430 17.943 -8.964 1.00 0.00 S ATOM 0 H CYS A 8 17.628 16.466 -6.076 1.00 0.00 H new ATOM 0 HA CYS A 8 19.482 18.592 -6.206 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.764 16.330 -7.303 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.446 16.697 -8.399 1.00 0.00 H new ATOM 95 N HIS A 9 16.820 19.532 -7.478 1.00 0.00 N ATOM 96 CA HIS A 9 16.058 20.785 -7.639 1.00 0.00 C ATOM 97 C HIS A 9 16.432 21.874 -6.583 1.00 0.00 C ATOM 98 O HIS A 9 16.545 23.049 -6.912 1.00 0.00 O ATOM 99 CB HIS A 9 14.568 20.330 -7.633 1.00 0.00 C ATOM 100 CG HIS A 9 13.315 21.162 -7.325 1.00 0.00 C ATOM 101 ND1 HIS A 9 12.106 20.860 -7.921 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.245 22.449 -6.805 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.426 22.044 -7.783 1.00 0.00 C ATOM 104 NE2 HIS A 9 12.016 23.041 -7.059 1.00 0.00 N ATOM 0 H HIS A 9 16.219 18.713 -7.385 1.00 0.00 H new ATOM 0 HA HIS A 9 16.294 21.307 -8.566 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.395 19.919 -8.628 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.531 19.496 -6.932 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.799 19.987 -8.350 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.049 22.930 -6.268 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.454 22.183 -8.233 1.00 0.00 H new ATOM 113 N LEU A 10 16.546 21.463 -5.324 1.00 0.00 N ATOM 114 CA LEU A 10 16.623 22.400 -4.150 1.00 0.00 C ATOM 115 C LEU A 10 18.044 22.887 -3.719 1.00 0.00 C ATOM 116 O LEU A 10 18.250 24.063 -3.425 1.00 0.00 O ATOM 117 CB LEU A 10 15.738 21.856 -2.997 1.00 0.00 C ATOM 118 CG LEU A 10 14.210 21.820 -3.281 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.479 21.043 -2.182 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.585 23.223 -3.405 1.00 0.00 C ATOM 0 H LEU A 10 16.590 20.478 -5.063 1.00 0.00 H new ATOM 0 HA LEU A 10 16.210 23.349 -4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.068 20.846 -2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.910 22.468 -2.111 1.00 0.00 H new ATOM 0 HG LEU A 10 14.093 21.320 -4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.410 21.028 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.857 20.021 -2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.649 21.527 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.517 23.129 -3.603 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.735 23.772 -2.475 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.060 23.762 -4.225 1.00 0.00 H new ATOM 132 N GLU A 11 19.064 22.049 -3.869 1.00 0.00 N ATOM 133 CA GLU A 11 20.407 22.421 -4.348 1.00 0.00 C ATOM 134 C GLU A 11 20.611 23.577 -5.381 1.00 0.00 C ATOM 135 O GLU A 11 21.633 24.262 -5.396 1.00 0.00 O ATOM 136 CB GLU A 11 20.904 21.063 -4.913 1.00 0.00 C ATOM 137 CG GLU A 11 22.043 20.408 -4.142 1.00 0.00 C ATOM 138 CD GLU A 11 23.392 21.124 -4.207 1.00 0.00 C ATOM 139 OE1 GLU A 11 23.970 21.378 -5.261 1.00 0.00 O ATOM 140 OE2 GLU A 11 23.864 21.448 -2.976 1.00 0.00 O ATOM 0 H GLU A 11 18.984 21.055 -3.655 1.00 0.00 H new ATOM 0 HA GLU A 11 20.951 22.879 -3.522 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.062 20.371 -4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.226 21.214 -5.943 1.00 0.00 H new ATOM 0 HG2 GLU A 11 21.748 20.325 -3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.174 19.393 -4.518 1.00 0.00 H new ATOM 148 N HIS A 12 19.654 23.710 -6.305 1.00 0.00 N ATOM 149 CA HIS A 12 19.621 24.795 -7.314 1.00 0.00 C ATOM 150 C HIS A 12 18.222 25.501 -7.324 1.00 0.00 C ATOM 151 O HIS A 12 17.531 25.513 -8.342 1.00 0.00 O ATOM 152 CB HIS A 12 20.018 24.166 -8.678 1.00 0.00 C ATOM 153 CG HIS A 12 21.374 23.448 -8.768 1.00 0.00 C ATOM 154 ND1 HIS A 12 21.457 22.077 -8.581 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.641 24.039 -8.569 1.00 0.00 C ATOM 156 CE1 HIS A 12 22.760 21.953 -8.167 1.00 0.00 C ATOM 157 NE2 HIS A 12 23.566 23.062 -8.204 1.00 0.00 N ATOM 0 H HIS A 12 18.868 23.065 -6.381 1.00 0.00 H new ATOM 0 HA HIS A 12 20.331 25.588 -7.079 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.242 23.453 -8.956 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.008 24.957 -9.428 1.00 0.00 H new ATOM 0 HD1 HIS A 12 20.746 21.358 -8.714 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.860 25.090 -8.683 1.00 0.00 H new ATOM 0 HE1 HIS A 12 23.142 21.004 -7.820 1.00 0.00 H new ATOM 166 N SER A 13 17.780 26.039 -6.174 1.00 0.00 N ATOM 167 CA SER A 13 16.350 26.389 -5.936 1.00 0.00 C ATOM 168 C SER A 13 15.727 27.559 -6.737 1.00 0.00 C ATOM 169 O SER A 13 14.673 27.435 -7.361 1.00 0.00 O ATOM 170 CB SER A 13 16.065 26.504 -4.420 1.00 0.00 C ATOM 171 OG SER A 13 14.660 26.423 -4.173 1.00 0.00 O ATOM 0 H SER A 13 18.390 26.246 -5.383 1.00 0.00 H new ATOM 0 HA SER A 13 15.819 25.541 -6.368 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.582 25.708 -3.884 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.454 27.449 -4.040 1.00 0.00 H new ATOM 0 HG SER A 13 14.492 26.495 -3.210 1.00 0.00 H new ATOM 177 N ASN A 14 16.510 28.624 -6.799 1.00 0.00 N ATOM 178 CA ASN A 14 16.400 29.677 -7.858 1.00 0.00 C ATOM 179 C ASN A 14 16.297 29.171 -9.339 1.00 0.00 C ATOM 180 O ASN A 14 15.594 29.761 -10.159 1.00 0.00 O ATOM 181 CB ASN A 14 17.594 30.671 -7.749 1.00 0.00 C ATOM 182 CG ASN A 14 17.847 31.339 -6.396 1.00 0.00 C ATOM 183 OD1 ASN A 14 16.947 31.797 -5.707 1.00 0.00 O ATOM 184 ND2 ASN A 14 19.081 31.412 -5.971 1.00 0.00 N ATOM 0 H ASN A 14 17.252 28.805 -6.123 1.00 0.00 H new ATOM 0 HA ASN A 14 15.443 30.156 -7.652 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.501 30.137 -8.033 1.00 0.00 H new ATOM 0 HB3 ASN A 14 17.443 31.458 -8.488 1.00 0.00 H new ATOM 0 HD21 ASN A 14 19.286 31.848 -5.072 1.00 0.00 H new ATOM 0 HD22 ASN A 14 19.839 31.033 -6.538 1.00 0.00 H new ATOM 191 N LEU A 15 17.010 28.082 -9.666 1.00 0.00 N ATOM 192 CA LEU A 15 17.026 27.483 -11.024 1.00 0.00 C ATOM 193 C LEU A 15 15.940 26.374 -11.308 1.00 0.00 C ATOM 194 O LEU A 15 15.836 25.890 -12.437 1.00 0.00 O ATOM 195 CB LEU A 15 18.485 26.990 -11.264 1.00 0.00 C ATOM 196 CG LEU A 15 19.634 28.013 -10.984 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.288 27.907 -9.590 1.00 0.00 C ATOM 198 CD2 LEU A 15 20.730 27.927 -12.045 1.00 0.00 C ATOM 0 H LEU A 15 17.597 27.584 -8.997 1.00 0.00 H new ATOM 0 HA LEU A 15 16.732 28.246 -11.744 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.653 26.112 -10.640 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.566 26.664 -12.301 1.00 0.00 H new ATOM 0 HG LEU A 15 19.130 28.979 -11.021 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.071 28.659 -9.497 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.534 28.072 -8.821 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.722 26.915 -9.466 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.512 28.652 -11.819 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.155 26.923 -12.049 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.306 28.145 -13.025 1.00 0.00 H new ATOM 210 N CYS A 16 15.159 25.949 -10.297 1.00 0.00 N ATOM 211 CA CYS A 16 14.105 24.914 -10.420 1.00 0.00 C ATOM 212 C CYS A 16 12.694 25.245 -9.812 1.00 0.00 C ATOM 213 O CYS A 16 11.714 24.559 -10.098 1.00 0.00 O ATOM 214 CB CYS A 16 14.692 23.688 -9.705 1.00 0.00 C ATOM 215 SG CYS A 16 16.173 23.049 -10.512 1.00 0.00 S ATOM 0 H CYS A 16 15.242 26.321 -9.351 1.00 0.00 H new ATOM 0 HA CYS A 16 13.884 24.789 -11.480 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.931 23.954 -8.675 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.938 22.902 -9.664 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.497 26.173 -8.893 1.00 0.00 N TER 223 NH2 A 17H