USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 Set 1.1: A 8 CYS SG : rot 180:sc= 0.24 USER MOD Set 1.2: A 12 ASN : amide:sc= 0.262 K(o=0.5,f=-0.7) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -1.5 K(o=-1.5,f=-2.6!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.4 F(o=-2.9!,f=-0.4) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.153 F(o=-2.4!,f=-0.15) USER MOD Single : A 14 HIS : no HD1:sc= -0.024 K(o=-0.024,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.518 4.501 3.312 1.00 0.00 N ATOM 21 CA CYS A 3 2.003 3.960 2.063 1.00 0.00 C ATOM 22 C CYS A 3 3.098 3.893 1.004 1.00 0.00 C ATOM 23 O CYS A 3 2.820 3.706 -0.178 1.00 0.00 O ATOM 24 CB CYS A 3 0.828 4.801 1.562 1.00 0.00 C ATOM 25 SG CYS A 3 -0.612 4.769 2.676 1.00 0.00 S ATOM 0 HA CYS A 3 1.652 2.946 2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.157 5.832 1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.526 4.440 0.579 1.00 0.00 H new ATOM 30 N SER A 4 4.344 3.970 1.451 1.00 0.00 N ATOM 31 CA SER A 4 5.490 3.851 0.570 1.00 0.00 C ATOM 32 C SER A 4 6.144 2.482 0.736 1.00 0.00 C ATOM 33 O SER A 4 7.247 2.248 0.242 1.00 0.00 O ATOM 34 CB SER A 4 6.500 4.959 0.875 1.00 0.00 C ATOM 35 OG SER A 4 5.853 6.221 0.976 1.00 0.00 O ATOM 0 H SER A 4 4.585 4.116 2.431 1.00 0.00 H new ATOM 0 HA SER A 4 5.154 3.953 -0.462 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.020 4.737 1.807 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.255 4.995 0.090 1.00 0.00 H new ATOM 0 HG SER A 4 6.517 6.914 1.173 1.00 0.00 H new ATOM 41 N HIS A 5 5.509 1.607 1.519 1.00 0.00 N ATOM 42 CA HIS A 5 6.088 0.299 1.816 1.00 0.00 C ATOM 43 C HIS A 5 5.084 -0.803 1.512 1.00 0.00 C ATOM 44 O HIS A 5 3.936 -0.729 1.952 1.00 0.00 O ATOM 45 CB HIS A 5 6.517 0.185 3.292 1.00 0.00 C ATOM 46 CG HIS A 5 6.837 1.493 3.939 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.600 2.457 3.326 1.00 0.00 N ATOM 48 CD2 HIS A 5 6.437 2.025 5.118 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.638 3.528 4.081 1.00 0.00 C ATOM 50 NE2 HIS A 5 6.948 3.295 5.181 1.00 0.00 N ATOM 0 H HIS A 5 4.603 1.780 1.954 1.00 0.00 H new ATOM 0 HA HIS A 5 6.971 0.189 1.187 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.719 -0.300 3.854 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.391 -0.463 3.356 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.830 1.540 5.868 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.150 4.449 3.842 1.00 0.00 H new ATOM 0 HE2 HIS A 5 6.817 3.951 5.951 1.00 0.00 H new ATOM 59 N PRO A 6 5.513 -1.868 0.816 1.00 0.00 N ATOM 60 CA PRO A 6 4.641 -3.007 0.505 1.00 0.00 C ATOM 61 C PRO A 6 4.139 -3.704 1.765 1.00 0.00 C ATOM 62 O PRO A 6 3.004 -4.175 1.813 1.00 0.00 O ATOM 63 CB PRO A 6 5.538 -3.945 -0.309 1.00 0.00 C ATOM 64 CG PRO A 6 6.936 -3.535 0.012 1.00 0.00 C ATOM 65 CD PRO A 6 6.884 -2.065 0.312 1.00 0.00 C ATOM 0 HA PRO A 6 3.743 -2.697 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.363 -4.987 -0.041 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.337 -3.853 -1.376 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.319 -4.093 0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.603 -3.738 -0.826 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.630 -1.780 1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.075 -1.466 -0.578 1.00 0.00 H new ATOM 73 N ALA A 7 4.984 -3.731 2.791 1.00 0.00 N ATOM 74 CA ALA A 7 4.637 -4.337 4.071 1.00 0.00 C ATOM 75 C ALA A 7 3.535 -3.553 4.768 1.00 0.00 C ATOM 76 O ALA A 7 2.568 -4.130 5.265 1.00 0.00 O ATOM 77 CB ALA A 7 5.865 -4.416 4.961 1.00 0.00 C ATOM 0 H ALA A 7 5.924 -3.336 2.759 1.00 0.00 H new ATOM 0 HA ALA A 7 4.268 -5.345 3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.595 -4.870 5.914 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.629 -5.022 4.474 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.254 -3.413 5.134 1.00 0.00 H new ATOM 83 N CYS A 8 3.674 -2.233 4.772 1.00 0.00 N ATOM 84 CA CYS A 8 2.680 -1.360 5.386 1.00 0.00 C ATOM 85 C CYS A 8 1.382 -1.385 4.591 1.00 0.00 C ATOM 86 O CYS A 8 0.301 -1.224 5.151 1.00 0.00 O ATOM 87 CB CYS A 8 3.210 0.070 5.480 1.00 0.00 C ATOM 88 SG CYS A 8 2.082 1.240 6.304 1.00 0.00 S ATOM 0 H CYS A 8 4.466 -1.743 4.357 1.00 0.00 H new ATOM 0 HA CYS A 8 2.479 -1.726 6.393 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.158 0.058 6.018 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.419 0.434 4.474 1.00 0.00 H new ATOM 0 HG CYS A 8 2.626 2.420 6.333 1.00 0.00 H new ATOM 93 N ASN A 9 1.488 -1.660 3.295 1.00 0.00 N ATOM 94 CA ASN A 9 0.312 -1.785 2.442 1.00 0.00 C ATOM 95 C ASN A 9 -0.449 -3.069 2.752 1.00 0.00 C ATOM 96 O ASN A 9 -1.650 -3.155 2.518 1.00 0.00 O ATOM 97 CB ASN A 9 0.715 -1.753 0.965 1.00 0.00 C ATOM 98 CG ASN A 9 1.017 -0.354 0.461 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.866 0.645 1.321 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.380 -0.168 -0.699 1.00 0.00 N flip ATOM 0 H ASN A 9 2.376 -1.800 2.813 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.344 -0.939 2.645 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.593 -2.382 0.820 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.088 -2.183 0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.486 -0.960 -1.333 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.575 0.778 -1.027 1.00 0.00 H new ATOM 107 N VAL A 10 0.237 -4.042 3.344 1.00 0.00 N ATOM 108 CA VAL A 10 -0.406 -5.281 3.760 1.00 0.00 C ATOM 109 C VAL A 10 -1.269 -5.042 4.995 1.00 0.00 C ATOM 110 O VAL A 10 -2.438 -5.420 5.027 1.00 0.00 O ATOM 111 CB VAL A 10 0.627 -6.388 4.070 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.057 -7.660 4.547 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.476 -6.678 2.847 1.00 0.00 C ATOM 0 H VAL A 10 1.236 -3.995 3.546 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.029 -5.614 2.930 1.00 0.00 H new ATOM 0 HB VAL A 10 1.272 -6.028 4.871 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.695 -8.421 4.757 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.624 -7.450 5.454 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.733 -8.022 3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.198 -7.460 3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.836 -7.010 2.030 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.005 -5.773 2.549 1.00 0.00 H new ATOM 123 N ASN A 11 -0.678 -4.425 6.014 1.00 0.00 N ATOM 124 CA ASN A 11 -1.392 -4.151 7.261 1.00 0.00 C ATOM 125 C ASN A 11 -2.431 -3.060 7.052 1.00 0.00 C ATOM 126 O ASN A 11 -3.489 -3.057 7.683 1.00 0.00 O ATOM 127 CB ASN A 11 -0.420 -3.729 8.371 1.00 0.00 C ATOM 128 CG ASN A 11 0.565 -4.820 8.751 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.555 -5.921 8.014 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.335 -4.672 9.697 1.00 0.00 N flip ATOM 0 H ASN A 11 0.291 -4.105 6.003 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.893 -5.070 7.565 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.132 -2.847 8.045 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.990 -3.440 9.254 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.314 -3.810 10.242 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.996 -5.411 9.937 1.00 0.00 H new ATOM 137 N ASN A 12 -2.124 -2.142 6.147 1.00 0.00 N ATOM 138 CA ASN A 12 -3.016 -1.038 5.816 1.00 0.00 C ATOM 139 C ASN A 12 -3.404 -1.091 4.338 1.00 0.00 C ATOM 140 O ASN A 12 -2.818 -0.390 3.514 1.00 0.00 O ATOM 141 CB ASN A 12 -2.339 0.291 6.147 1.00 0.00 C ATOM 142 CG ASN A 12 -2.140 0.490 7.634 1.00 0.00 C ATOM 143 OD1 ASN A 12 -3.102 0.523 8.397 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.890 0.627 8.050 1.00 0.00 N ATOM 0 H ASN A 12 -1.250 -2.141 5.621 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.926 -1.126 6.410 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.372 0.336 5.646 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.941 1.109 5.752 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.695 0.767 9.041 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.123 0.593 7.379 1.00 0.00 H new ATOM 151 N PRO A 13 -4.340 -1.990 3.968 1.00 0.00 N ATOM 152 CA PRO A 13 -4.706 -2.221 2.571 1.00 0.00 C ATOM 153 C PRO A 13 -5.847 -1.337 2.072 1.00 0.00 C ATOM 154 O PRO A 13 -5.881 -0.963 0.902 1.00 0.00 O ATOM 155 CB PRO A 13 -5.129 -3.695 2.548 1.00 0.00 C ATOM 156 CG PRO A 13 -5.313 -4.120 3.978 1.00 0.00 C ATOM 157 CD PRO A 13 -5.024 -2.931 4.861 1.00 0.00 C ATOM 0 HA PRO A 13 -3.874 -1.979 1.910 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.054 -3.822 1.985 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.371 -4.306 2.058 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.330 -4.477 4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.643 -4.945 4.219 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.940 -2.503 5.268 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.397 -3.206 5.709 1.00 0.00 H new ATOM 165 N HIS A 14 -6.818 -1.071 2.931 1.00 0.00 N ATOM 166 CA HIS A 14 -7.987 -0.292 2.532 1.00 0.00 C ATOM 167 C HIS A 14 -7.865 1.158 2.980 1.00 0.00 C ATOM 168 O HIS A 14 -8.584 2.030 2.496 1.00 0.00 O ATOM 169 CB HIS A 14 -9.279 -0.907 3.087 1.00 0.00 C ATOM 170 CG HIS A 14 -9.267 -1.168 4.563 1.00 0.00 C ATOM 171 ND1 HIS A 14 -8.578 -2.213 5.140 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.846 -0.494 5.583 1.00 0.00 C ATOM 173 CE1 HIS A 14 -8.730 -2.166 6.452 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.499 -1.132 6.747 1.00 0.00 N ATOM 0 H HIS A 14 -6.824 -1.379 3.903 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.032 -0.313 1.443 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.110 -0.240 2.857 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.470 -1.846 2.568 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.467 0.385 5.497 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.299 -2.856 7.163 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.787 -0.854 7.685 1.00 0.00 H new ATOM 183 N ILE A 15 -6.973 1.404 3.923 1.00 0.00 N ATOM 184 CA ILE A 15 -6.769 2.739 4.448 1.00 0.00 C ATOM 185 C ILE A 15 -5.560 3.399 3.810 1.00 0.00 C ATOM 186 O ILE A 15 -5.444 4.624 3.775 1.00 0.00 O ATOM 187 CB ILE A 15 -6.554 2.726 5.975 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.600 1.601 6.416 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.877 2.612 6.703 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.271 0.265 6.664 1.00 0.00 C ATOM 0 H ILE A 15 -6.376 0.691 4.342 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.672 3.301 4.212 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.086 3.674 6.240 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.834 1.472 5.651 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.090 1.912 7.328 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.701 2.605 7.779 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.509 3.462 6.444 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.375 1.687 6.411 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.523 -0.466 6.970 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.017 0.373 7.452 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.756 -0.074 5.749 1.00 0.00 H new ATOM 202 N CYS A 16 -4.589 2.580 3.473 1.00 0.00 N ATOM 203 CA CYS A 16 -3.302 3.077 3.037 1.00 0.00 C ATOM 204 C CYS A 16 -3.008 2.697 1.591 1.00 0.00 C ATOM 205 O CYS A 16 -3.067 3.542 0.699 1.00 0.00 O ATOM 206 CB CYS A 16 -2.233 2.542 3.985 1.00 0.00 C ATOM 207 SG CYS A 16 -0.513 2.920 3.511 1.00 0.00 S ATOM 0 H CYS A 16 -4.666 1.563 3.492 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.307 4.167 3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.416 2.948 4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.343 1.460 4.057 1.00 0.00 H new ATOM 212 N GLY A 17 -2.678 1.438 1.361 1.00 0.00 N ATOM 213 CA GLY A 17 -2.362 0.993 0.018 1.00 0.00 C ATOM 214 C GLY A 17 -2.984 -0.344 -0.307 1.00 0.00 C ATOM 215 O GLY A 17 -2.415 -1.387 0.003 1.00 0.00 O ATOM 0 H GLY A 17 -2.623 0.715 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.710 1.736 -0.699 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.280 0.924 -0.094 1.00 0.00 H new