USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 hydrogens (0 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 Single : A 4 ASN :FLIP amide:sc= 1.04 F(o=-0.64,f=1) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -2.9! F(o=-3.4,f=-2.9!) USER MOD Single : A 11 TYR OH : rot 123:sc= 1.16 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.896 1.312 3.984 1.00 0.00 N ATOM 19 CA CYS A 2 -3.545 0.168 3.091 1.00 0.00 C ATOM 20 C CYS A 2 -2.487 -0.641 3.858 1.00 0.00 C ATOM 21 O CYS A 2 -1.869 -0.125 4.773 1.00 0.00 O ATOM 22 CB CYS A 2 -2.991 0.730 1.797 1.00 0.00 C ATOM 23 SG CYS A 2 -3.047 -0.281 0.300 1.00 0.00 S ATOM 0 HA CYS A 2 -4.395 -0.466 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.525 1.657 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.949 0.996 1.974 1.00 0.00 H new ATOM 28 N CYS A 3 -2.301 -1.876 3.469 1.00 0.00 N ATOM 29 CA CYS A 3 -1.293 -2.731 4.173 1.00 0.00 C ATOM 30 C CYS A 3 -0.858 -3.941 3.330 1.00 0.00 C ATOM 31 O CYS A 3 -1.048 -5.085 3.700 1.00 0.00 O ATOM 32 CB CYS A 3 -1.926 -3.177 5.508 1.00 0.00 C ATOM 33 SG CYS A 3 -0.799 -3.818 6.766 1.00 0.00 S ATOM 0 H CYS A 3 -2.798 -2.328 2.701 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.383 -2.157 4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.461 -2.327 5.932 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.668 -3.946 5.293 1.00 0.00 H new ATOM 38 N ASN A 4 -0.279 -3.624 2.203 1.00 0.00 N ATOM 39 CA ASN A 4 0.220 -4.664 1.242 1.00 0.00 C ATOM 40 C ASN A 4 1.611 -4.264 0.703 1.00 0.00 C ATOM 41 O ASN A 4 2.046 -3.149 0.909 1.00 0.00 O ATOM 42 CB ASN A 4 -0.791 -4.781 0.080 1.00 0.00 C ATOM 43 CG ASN A 4 -2.159 -5.188 0.642 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.438 -6.457 0.763 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.982 -4.360 0.976 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.125 -2.663 1.896 1.00 0.00 H new ATOM 0 HA ASN A 4 0.315 -5.625 1.748 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.869 -3.830 -0.447 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.447 -5.520 -0.644 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.772 -3.366 0.885 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.884 -4.658 1.348 1.00 0.00 H new ATOM 52 N PRO A 5 2.280 -5.174 0.027 1.00 0.00 N ATOM 53 CA PRO A 5 3.466 -4.837 -0.816 1.00 0.00 C ATOM 54 C PRO A 5 2.971 -3.974 -1.984 1.00 0.00 C ATOM 55 O PRO A 5 3.694 -3.158 -2.524 1.00 0.00 O ATOM 56 CB PRO A 5 4.053 -6.175 -1.272 1.00 0.00 C ATOM 57 CG PRO A 5 3.195 -7.289 -0.640 1.00 0.00 C ATOM 58 CD PRO A 5 1.965 -6.630 0.005 1.00 0.00 C ATOM 0 HA PRO A 5 4.238 -4.271 -0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.040 -6.250 -2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.093 -6.266 -0.958 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.888 -8.010 -1.397 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.770 -7.836 0.107 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.061 -6.830 -0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.793 -7.013 1.011 1.00 0.00 H new ATOM 66 N ALA A 6 1.726 -4.205 -2.318 1.00 0.00 N ATOM 67 CA ALA A 6 1.056 -3.465 -3.430 1.00 0.00 C ATOM 68 C ALA A 6 0.793 -2.029 -2.957 1.00 0.00 C ATOM 69 O ALA A 6 0.751 -1.106 -3.746 1.00 0.00 O ATOM 70 CB ALA A 6 -0.264 -4.165 -3.767 1.00 0.00 C ATOM 0 H ALA A 6 1.132 -4.893 -1.854 1.00 0.00 H new ATOM 0 HA ALA A 6 1.683 -3.447 -4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.761 -3.633 -4.578 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.063 -5.191 -4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.908 -4.170 -2.888 1.00 0.00 H new ATOM 76 N CYS A 7 0.625 -1.901 -1.662 1.00 0.00 N ATOM 77 CA CYS A 7 0.365 -0.579 -1.034 1.00 0.00 C ATOM 78 C CYS A 7 1.635 0.273 -1.010 1.00 0.00 C ATOM 79 O CYS A 7 1.612 1.354 -0.463 1.00 0.00 O ATOM 80 CB CYS A 7 -0.116 -0.795 0.381 1.00 0.00 C ATOM 81 SG CYS A 7 -1.657 -1.697 0.645 1.00 0.00 S ATOM 0 H CYS A 7 0.659 -2.680 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.392 -0.055 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.671 -1.321 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.223 0.185 0.847 1.00 0.00 H new ATOM 86 N GLY A 8 2.703 -0.224 -1.591 1.00 0.00 N ATOM 87 CA GLY A 8 3.994 0.536 -1.623 1.00 0.00 C ATOM 88 C GLY A 8 3.792 2.019 -2.005 1.00 0.00 C ATOM 89 O GLY A 8 4.600 2.868 -1.683 1.00 0.00 O ATOM 0 H GLY A 8 2.734 -1.135 -2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.472 0.477 -0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.671 0.068 -2.338 1.00 0.00 H new ATOM 93 N ARG A 9 2.699 2.259 -2.684 1.00 0.00 N ATOM 94 CA ARG A 9 2.305 3.615 -3.151 1.00 0.00 C ATOM 95 C ARG A 9 1.598 4.423 -2.045 1.00 0.00 C ATOM 96 O ARG A 9 1.881 5.589 -1.849 1.00 0.00 O ATOM 97 CB ARG A 9 1.359 3.452 -4.338 1.00 0.00 C ATOM 98 CG ARG A 9 1.978 2.652 -5.449 1.00 0.00 C ATOM 99 CD ARG A 9 0.975 2.522 -6.612 1.00 0.00 C ATOM 100 NE ARG A 9 1.560 1.615 -7.649 1.00 0.00 N ATOM 101 CZ ARG A 9 1.508 0.310 -7.535 1.00 0.00 C ATOM 102 NH1 ARG A 9 0.940 -0.251 -6.499 1.00 0.00 N ATOM 103 NH2 ARG A 9 2.038 -0.408 -8.486 1.00 0.00 N ATOM 0 H ARG A 9 2.035 1.530 -2.943 1.00 0.00 H new ATOM 0 HA ARG A 9 3.205 4.162 -3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.443 2.963 -4.006 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.077 4.436 -4.714 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.891 3.137 -5.795 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.260 1.664 -5.086 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.027 2.122 -6.251 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.765 3.502 -7.041 1.00 0.00 H new ATOM 0 HE ARG A 9 2.012 2.024 -8.467 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.530 0.328 -5.766 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.907 -1.268 -6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.475 0.049 -9.286 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.015 -1.426 -8.429 1.00 0.00 H new ATOM 117 N HIS A 10 0.696 3.758 -1.363 1.00 0.00 N ATOM 118 CA HIS A 10 -0.098 4.388 -0.255 1.00 0.00 C ATOM 119 C HIS A 10 -0.222 3.522 1.020 1.00 0.00 C ATOM 120 O HIS A 10 -1.280 3.402 1.608 1.00 0.00 O ATOM 121 CB HIS A 10 -1.491 4.719 -0.846 1.00 0.00 C ATOM 122 CG HIS A 10 -2.091 3.495 -1.555 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.930 2.138 -1.328 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 -2.904 3.551 -2.557 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 -2.642 1.443 -2.192 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 -3.225 2.354 -2.929 1.00 0.00 N flip ATOM 0 H HIS A 10 0.470 2.778 -1.532 1.00 0.00 H new ATOM 0 HA HIS A 10 0.427 5.280 0.088 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.159 5.047 -0.050 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.404 5.546 -1.551 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.262 4.461 -3.016 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.725 0.369 -2.273 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.856 2.146 -3.703 1.00 0.00 H new ATOM 134 N TYR A 11 0.885 2.946 1.403 1.00 0.00 N ATOM 135 CA TYR A 11 0.953 2.072 2.620 1.00 0.00 C ATOM 136 C TYR A 11 0.775 2.919 3.873 1.00 0.00 C ATOM 137 O TYR A 11 1.055 4.103 3.873 1.00 0.00 O ATOM 138 CB TYR A 11 2.310 1.379 2.630 1.00 0.00 C ATOM 139 CG TYR A 11 2.584 0.523 3.875 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.132 1.096 5.008 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.305 -0.830 3.878 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.399 0.331 6.121 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.573 -1.593 4.991 1.00 0.00 C ATOM 144 CZ TYR A 11 3.123 -1.019 6.122 1.00 0.00 C ATOM 145 OH TYR A 11 3.392 -1.785 7.237 1.00 0.00 O ATOM 0 H TYR A 11 1.773 3.045 0.911 1.00 0.00 H new ATOM 0 HA TYR A 11 0.159 1.326 2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.386 0.745 1.746 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.090 2.136 2.547 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.353 2.153 5.020 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.874 -1.291 3.002 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.827 0.792 6.999 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.352 -2.650 4.981 1.00 0.00 H new ATOM 0 HH TYR A 11 2.571 -2.230 7.534 1.00 0.00 H new ATOM 155 N SER A 12 0.315 2.258 4.901 1.00 0.00 N ATOM 156 CA SER A 12 0.077 2.942 6.210 1.00 0.00 C ATOM 157 C SER A 12 -0.334 1.919 7.280 1.00 0.00 C ATOM 158 O SER A 12 -1.463 1.906 7.735 1.00 0.00 O ATOM 159 CB SER A 12 -1.032 4.002 6.004 1.00 0.00 C ATOM 160 OG SER A 12 -1.156 4.657 7.258 1.00 0.00 O ATOM 0 H SER A 12 0.091 1.263 4.892 1.00 0.00 H new ATOM 0 HA SER A 12 0.990 3.427 6.555 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.763 4.706 5.217 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.972 3.536 5.708 1.00 0.00 H new ATOM 0 HG SER A 12 -1.847 5.349 7.199 1.00 0.00 H new ATOM 166 N CYS A 13 0.602 1.083 7.654 1.00 0.00 N ATOM 167 CA CYS A 13 0.306 0.047 8.692 1.00 0.00 C ATOM 168 C CYS A 13 1.609 -0.471 9.321 1.00 0.00 C ATOM 169 O CYS A 13 1.665 -1.542 9.893 1.00 0.00 O ATOM 170 CB CYS A 13 -0.463 -1.095 8.017 1.00 0.00 C ATOM 171 SG CYS A 13 0.436 -2.231 6.938 1.00 0.00 S ATOM 0 H CYS A 13 1.554 1.072 7.288 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.295 0.477 9.493 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.931 -1.687 8.803 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.267 -0.650 7.431 1.00 0.00 H new