USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 88 hydrogens (9 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 NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= 1.15 K(o=1.2,f=-3.2!) USER MOD Single : A 1 ASN N :NH3+ -141:sc= 0.965 (180deg=0.0118) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HE2:sc= 0.434 K(o=0.43,f=-1.7!) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.111 7.644 1.497 1.00 0.00 N ATOM 2 CA ASN A 1 -7.045 7.183 2.420 1.00 0.00 C ATOM 3 C ASN A 1 -5.677 7.545 1.869 1.00 0.00 C ATOM 4 O ASN A 1 -5.476 7.530 0.659 1.00 0.00 O ATOM 5 CB ASN A 1 -7.159 5.662 2.594 1.00 0.00 C ATOM 6 CG ASN A 1 -7.239 4.930 1.267 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.172 5.142 0.495 1.00 0.00 O ATOM 8 ND2 ASN A 1 -6.269 4.074 0.991 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.913 8.011 2.048 1.00 0.00 H new ATOM 0 H2 ASN A 1 -7.738 8.398 0.885 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.430 6.847 0.910 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.165 7.673 3.386 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.298 5.298 3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.045 5.433 3.186 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.277 3.561 0.110 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -5.513 3.927 1.660 1.00 0.00 H new ATOM 17 N GLY A 2 -4.746 7.879 2.756 1.00 0.00 N ATOM 18 CA GLY A 2 -3.409 8.237 2.318 1.00 0.00 C ATOM 19 C GLY A 2 -2.620 7.016 1.905 1.00 0.00 C ATOM 20 O GLY A 2 -2.164 6.912 0.767 1.00 0.00 O ATOM 0 H GLY A 2 -4.892 7.908 3.765 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.472 8.932 1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.887 8.755 3.123 1.00 0.00 H new ATOM 24 N VAL A 3 -2.487 6.080 2.831 1.00 0.00 N ATOM 25 CA VAL A 3 -1.775 4.841 2.569 1.00 0.00 C ATOM 26 C VAL A 3 -2.709 3.840 1.890 1.00 0.00 C ATOM 27 O VAL A 3 -3.858 3.665 2.304 1.00 0.00 O ATOM 28 CB VAL A 3 -1.183 4.236 3.868 1.00 0.00 C ATOM 29 CG1 VAL A 3 -2.270 3.978 4.904 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.410 2.959 3.569 1.00 0.00 C ATOM 0 H VAL A 3 -2.865 6.156 3.775 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.941 5.064 1.904 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.489 4.965 4.286 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.823 3.554 5.803 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.765 4.916 5.153 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.001 3.279 4.498 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.004 2.554 4.496 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.078 2.227 3.115 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.407 3.180 2.882 1.00 0.00 H new ATOM 40 N CYS A 4 -2.224 3.210 0.835 1.00 0.00 N ATOM 41 CA CYS A 4 -3.014 2.248 0.090 1.00 0.00 C ATOM 42 C CYS A 4 -2.340 0.878 0.101 1.00 0.00 C ATOM 43 O CYS A 4 -1.209 0.722 -0.365 1.00 0.00 O ATOM 44 CB CYS A 4 -3.200 2.741 -1.348 1.00 0.00 C ATOM 45 SG CYS A 4 -4.024 4.363 -1.475 1.00 0.00 S ATOM 0 H CYS A 4 -1.280 3.349 0.474 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.991 2.149 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.224 2.802 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.783 2.005 -1.901 1.00 0.00 H new ATOM 50 N CYS A 5 -3.030 -0.114 0.636 1.00 0.00 N ATOM 51 CA CYS A 5 -2.486 -1.461 0.699 1.00 0.00 C ATOM 52 C CYS A 5 -2.924 -2.271 -0.513 1.00 0.00 C ATOM 53 O CYS A 5 -4.115 -2.474 -0.735 1.00 0.00 O ATOM 54 CB CYS A 5 -2.927 -2.153 1.992 1.00 0.00 C ATOM 55 SG CYS A 5 -2.410 -1.283 3.509 1.00 0.00 S ATOM 0 H CYS A 5 -3.965 -0.014 1.032 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.398 -1.395 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.013 -2.246 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.520 -3.164 2.008 1.00 0.00 H new ATOM 60 N GLY A 6 -1.954 -2.726 -1.294 1.00 0.00 N ATOM 61 CA GLY A 6 -2.256 -3.513 -2.474 1.00 0.00 C ATOM 62 C GLY A 6 -2.214 -4.998 -2.184 1.00 0.00 C ATOM 63 O GLY A 6 -2.843 -5.469 -1.239 1.00 0.00 O ATOM 0 H GLY A 6 -0.960 -2.564 -1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.244 -3.243 -2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.541 -3.276 -3.262 1.00 0.00 H new ATOM 67 N TYR A 7 -1.449 -5.729 -2.985 1.00 0.00 N ATOM 68 CA TYR A 7 -1.288 -7.171 -2.817 1.00 0.00 C ATOM 69 C TYR A 7 -0.378 -7.455 -1.628 1.00 0.00 C ATOM 70 O TYR A 7 0.724 -7.976 -1.785 1.00 0.00 O ATOM 71 CB TYR A 7 -0.712 -7.809 -4.088 1.00 0.00 C ATOM 72 CG TYR A 7 -1.654 -7.800 -5.276 1.00 0.00 C ATOM 73 CD1 TYR A 7 -2.157 -6.610 -5.790 1.00 0.00 C ATOM 74 CD2 TYR A 7 -2.041 -8.989 -5.882 1.00 0.00 C ATOM 75 CE1 TYR A 7 -3.016 -6.606 -6.872 1.00 0.00 C ATOM 76 CE2 TYR A 7 -2.899 -8.993 -6.965 1.00 0.00 C ATOM 77 CZ TYR A 7 -3.383 -7.799 -7.455 1.00 0.00 C ATOM 78 OH TYR A 7 -4.239 -7.798 -8.532 1.00 0.00 O ATOM 0 H TYR A 7 -0.923 -5.342 -3.768 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.269 -7.609 -2.631 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.203 -7.283 -4.361 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.434 -8.840 -3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.871 -5.673 -5.336 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.665 -9.926 -5.500 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.398 -5.673 -7.259 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.189 -9.926 -7.425 1.00 0.00 H new ATOM 0 HH TYR A 7 -4.396 -8.720 -8.826 1.00 0.00 H new ATOM 88 N LYS A 8 -0.852 -7.064 -0.449 1.00 0.00 N ATOM 89 CA LYS A 8 -0.115 -7.217 0.806 1.00 0.00 C ATOM 90 C LYS A 8 1.074 -6.266 0.833 1.00 0.00 C ATOM 91 O LYS A 8 2.100 -6.544 1.449 1.00 0.00 O ATOM 92 CB LYS A 8 0.358 -8.663 1.007 1.00 0.00 C ATOM 93 CG LYS A 8 -0.772 -9.667 1.172 1.00 0.00 C ATOM 94 CD LYS A 8 -0.241 -11.087 1.275 1.00 0.00 C ATOM 95 CE LYS A 8 0.708 -11.246 2.453 1.00 0.00 C ATOM 96 NZ LYS A 8 1.305 -12.608 2.507 1.00 0.00 N ATOM 0 H LYS A 8 -1.767 -6.628 -0.334 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.791 -6.971 1.625 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.969 -8.956 0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.999 -8.705 1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.347 -9.426 2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.454 -9.592 0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.075 -11.781 1.383 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.276 -11.351 0.352 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.503 -10.504 2.381 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.171 -11.048 3.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.945 -12.674 3.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.548 -13.315 2.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.839 -12.788 1.633 1.00 0.00 H new ATOM 110 N LEU A 9 0.911 -5.135 0.160 1.00 0.00 N ATOM 111 CA LEU A 9 1.949 -4.119 0.091 1.00 0.00 C ATOM 112 C LEU A 9 1.350 -2.743 0.330 1.00 0.00 C ATOM 113 O LEU A 9 0.819 -2.106 -0.588 1.00 0.00 O ATOM 114 CB LEU A 9 2.649 -4.159 -1.270 1.00 0.00 C ATOM 115 CG LEU A 9 3.452 -5.430 -1.546 1.00 0.00 C ATOM 116 CD1 LEU A 9 3.883 -5.484 -3.003 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.665 -5.504 -0.630 1.00 0.00 C ATOM 0 H LEU A 9 0.060 -4.898 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 9 2.687 -4.324 0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.898 -4.045 -2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.318 -3.302 -1.343 1.00 0.00 H new ATOM 0 HG LEU A 9 2.813 -6.290 -1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.453 -6.396 -3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.001 -5.477 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.504 -4.618 -3.231 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.225 -6.415 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.304 -4.638 -0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.336 -5.512 0.409 1.00 0.00 H new ATOM 129 N CYS A 10 1.426 -2.294 1.566 1.00 0.00 N ATOM 130 CA CYS A 10 0.889 -0.997 1.942 1.00 0.00 C ATOM 131 C CYS A 10 1.845 0.118 1.542 1.00 0.00 C ATOM 132 O CYS A 10 3.035 0.069 1.840 1.00 0.00 O ATOM 133 CB CYS A 10 0.611 -0.950 3.445 1.00 0.00 C ATOM 134 SG CYS A 10 -0.641 -2.153 4.001 1.00 0.00 S ATOM 0 H CYS A 10 1.857 -2.810 2.333 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.051 -0.848 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.541 -1.133 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.281 0.054 3.713 1.00 0.00 H new ATOM 139 N HIS A 11 1.309 1.116 0.860 1.00 0.00 N ATOM 140 CA HIS A 11 2.089 2.258 0.401 1.00 0.00 C ATOM 141 C HIS A 11 1.140 3.385 0.029 1.00 0.00 C ATOM 142 O HIS A 11 0.097 3.135 -0.565 1.00 0.00 O ATOM 143 CB HIS A 11 2.969 1.883 -0.806 1.00 0.00 C ATOM 144 CG HIS A 11 2.201 1.515 -2.046 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.399 0.396 -2.139 1.00 0.00 N ATOM 146 CD2 HIS A 11 2.110 2.140 -3.245 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.850 0.348 -3.338 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.264 1.394 -4.028 1.00 0.00 N ATOM 0 H HIS A 11 0.322 1.160 0.608 1.00 0.00 H new ATOM 0 HA HIS A 11 2.752 2.580 1.205 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.625 2.722 -1.036 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.608 1.045 -0.527 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.253 -0.288 -1.396 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.609 3.054 -3.531 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.176 -0.417 -3.694 1.00 0.00 H new HETATM 156 N HYP A 12 1.467 4.634 0.381 1.00 0.00 N HETATM 157 CA HYP A 12 0.592 5.771 0.066 1.00 0.00 C HETATM 158 C HYP A 12 0.328 5.899 -1.425 1.00 0.00 C HETATM 159 O HYP A 12 1.217 5.666 -2.245 1.00 0.00 O HETATM 160 CB HYP A 12 1.354 6.994 0.574 1.00 0.00 C HETATM 161 CG HYP A 12 2.369 6.439 1.513 1.00 0.00 C HETATM 162 CD HYP A 12 2.717 5.071 1.025 1.00 0.00 C HETATM 163 OD1 HYP A 12 1.850 6.318 2.822 1.00 0.00 O HETATM 0 HD23 HYP A 12 3.005 4.410 1.842 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.550 5.091 0.322 1.00 0.00 H new HETATM 0 HG HYP A 12 3.232 7.104 1.546 1.00 0.00 H new HETATM 0 HD1 HYP A 12 2.539 5.950 3.414 1.00 0.00 H new HETATM 0 HB3 HYP A 12 1.826 7.536 -0.246 1.00 0.00 H new HETATM 0 HB2 HYP A 12 0.689 7.695 1.078 1.00 0.00 H new HETATM 0 HA HYP A 12 -0.388 5.653 0.528 1.00 0.00 H new ATOM 171 N CYS A 13 -0.897 6.264 -1.763 1.00 0.00 N ATOM 172 CA CYS A 13 -1.298 6.428 -3.155 1.00 0.00 C ATOM 173 C CYS A 13 -0.648 7.666 -3.764 1.00 0.00 C ATOM 174 O CYS A 13 -0.401 7.725 -4.967 1.00 0.00 O ATOM 175 CB CYS A 13 -2.822 6.528 -3.269 1.00 0.00 C ATOM 176 SG CYS A 13 -3.684 4.924 -3.396 1.00 0.00 S ATOM 0 H CYS A 13 -1.638 6.454 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.961 5.551 -3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.204 7.062 -2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.069 7.128 -4.145 1.00 0.00 H new HETATM 181 N NH2 A 14 -0.372 8.661 -2.931 1.00 0.00 N TER 184 NH2 A 14