USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 78 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 SER OG : rot 40:sc= 0.175 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 CYS SG : rot -34:sc=-0.00562 USER MOD Single : A 9 SER OG : rot 53:sc= 0.317 USER MOD Single : A 11 MET CE :methyl -158:sc= -0.161 (180deg=-0.652) USER MOD Single : A 12 SER OG : rot 180:sc=-0.00575 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 4 -3.687 4.028 0.640 1.00 0.00 N ATOM 31 CA SER A 4 -4.908 3.693 1.340 1.00 0.00 C ATOM 32 C SER A 4 -5.576 2.436 0.773 1.00 0.00 C ATOM 33 O SER A 4 -6.786 2.260 0.870 1.00 0.00 O ATOM 34 CB SER A 4 -5.849 4.890 1.289 1.00 0.00 C ATOM 35 OG SER A 4 -5.206 6.045 1.827 1.00 0.00 O ATOM 0 HA SER A 4 -4.663 3.463 2.377 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.152 5.080 0.259 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.756 4.673 1.854 1.00 0.00 H new ATOM 0 HG SER A 4 -4.271 6.065 1.535 1.00 0.00 H new ATOM 41 N HIS A 5 -4.790 1.551 0.228 1.00 0.00 N ATOM 42 CA HIS A 5 -5.320 0.305 -0.268 1.00 0.00 C ATOM 43 C HIS A 5 -4.552 -0.833 0.372 1.00 0.00 C ATOM 44 O HIS A 5 -3.398 -1.029 0.043 1.00 0.00 O ATOM 45 CB HIS A 5 -5.243 0.230 -1.799 1.00 0.00 C ATOM 46 CG HIS A 5 -5.934 -0.975 -2.377 1.00 0.00 C ATOM 47 ND1 HIS A 5 -7.283 -1.030 -2.621 1.00 0.00 N ATOM 48 CD2 HIS A 5 -5.444 -2.189 -2.725 1.00 0.00 C ATOM 49 CE1 HIS A 5 -7.576 -2.239 -3.086 1.00 0.00 C ATOM 50 NE2 HIS A 5 -6.488 -2.989 -3.168 1.00 0.00 N ATOM 0 H HIS A 5 -3.783 1.665 0.114 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.375 0.232 -0.004 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.687 1.131 -2.222 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.196 0.219 -2.102 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.407 -2.487 -2.667 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.568 -2.566 -3.360 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.429 -3.955 -3.490 1.00 0.00 H new ATOM 58 N PRO A 6 -5.205 -1.599 1.280 1.00 0.00 N ATOM 59 CA PRO A 6 -4.580 -2.681 2.094 1.00 0.00 C ATOM 60 C PRO A 6 -3.571 -3.575 1.345 1.00 0.00 C ATOM 61 O PRO A 6 -2.444 -3.757 1.799 1.00 0.00 O ATOM 62 CB PRO A 6 -5.783 -3.498 2.542 1.00 0.00 C ATOM 63 CG PRO A 6 -6.864 -2.487 2.694 1.00 0.00 C ATOM 64 CD PRO A 6 -6.648 -1.470 1.600 1.00 0.00 C ATOM 0 HA PRO A 6 -3.976 -2.256 2.896 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.047 -4.258 1.806 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.587 -4.017 3.480 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.846 -2.951 2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.821 -2.017 3.676 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.271 -1.679 0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.895 -0.463 1.935 1.00 0.00 H new ATOM 72 N VAL A 7 -3.963 -4.095 0.187 1.00 0.00 N ATOM 73 CA VAL A 7 -3.090 -4.988 -0.591 1.00 0.00 C ATOM 74 C VAL A 7 -1.869 -4.220 -1.111 1.00 0.00 C ATOM 75 O VAL A 7 -0.753 -4.749 -1.196 1.00 0.00 O ATOM 76 CB VAL A 7 -3.851 -5.628 -1.791 1.00 0.00 C ATOM 77 CG1 VAL A 7 -2.964 -6.600 -2.565 1.00 0.00 C ATOM 78 CG2 VAL A 7 -5.104 -6.332 -1.312 1.00 0.00 C ATOM 0 H VAL A 7 -4.873 -3.919 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.763 -5.787 0.074 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.134 -4.821 -2.467 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.529 -7.026 -3.394 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.095 -6.069 -2.953 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.635 -7.399 -1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.622 -6.773 -2.164 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.833 -7.117 -0.606 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.760 -5.613 -0.821 1.00 0.00 H new ATOM 88 N CYS A 8 -2.067 -2.961 -1.376 1.00 0.00 N ATOM 89 CA CYS A 8 -1.030 -2.145 -1.927 1.00 0.00 C ATOM 90 C CYS A 8 -0.188 -1.546 -0.807 1.00 0.00 C ATOM 91 O CYS A 8 0.923 -1.108 -1.030 1.00 0.00 O ATOM 92 CB CYS A 8 -1.608 -1.056 -2.805 1.00 0.00 C ATOM 93 SG CYS A 8 -0.370 -0.201 -3.825 1.00 0.00 S ATOM 0 H CYS A 8 -2.949 -2.475 -1.216 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.390 -2.770 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.364 -1.492 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.114 -0.324 -2.175 1.00 0.00 H new ATOM 0 HG CYS A 8 0.754 -0.132 -3.176 1.00 0.00 H new ATOM 98 N SER A 9 -0.710 -1.558 0.403 1.00 0.00 N ATOM 99 CA SER A 9 0.027 -1.124 1.567 1.00 0.00 C ATOM 100 C SER A 9 1.181 -2.100 1.863 1.00 0.00 C ATOM 101 O SER A 9 2.102 -1.800 2.617 1.00 0.00 O ATOM 102 CB SER A 9 -0.906 -1.021 2.758 1.00 0.00 C ATOM 103 OG SER A 9 -1.975 -0.121 2.480 1.00 0.00 O ATOM 0 H SER A 9 -1.660 -1.870 0.605 1.00 0.00 H new ATOM 0 HA SER A 9 0.454 -0.140 1.372 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.306 -2.006 3.000 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.352 -0.678 3.632 1.00 0.00 H new ATOM 0 HG SER A 9 -2.409 -0.378 1.640 1.00 0.00 H new ATOM 109 N ALA A 10 1.094 -3.282 1.278 1.00 0.00 N ATOM 110 CA ALA A 10 2.157 -4.258 1.355 1.00 0.00 C ATOM 111 C ALA A 10 3.099 -4.067 0.179 1.00 0.00 C ATOM 112 O ALA A 10 4.268 -4.466 0.227 1.00 0.00 O ATOM 113 CB ALA A 10 1.581 -5.652 1.349 1.00 0.00 C ATOM 0 H ALA A 10 0.284 -3.588 0.738 1.00 0.00 H new ATOM 0 HA ALA A 10 2.712 -4.121 2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.390 -6.380 1.407 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.919 -5.776 2.206 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.017 -5.809 0.429 1.00 0.00 H new ATOM 119 N MET A 11 2.579 -3.449 -0.870 1.00 0.00 N ATOM 120 CA MET A 11 3.356 -3.125 -2.063 1.00 0.00 C ATOM 121 C MET A 11 4.203 -1.923 -1.776 1.00 0.00 C ATOM 122 O MET A 11 5.349 -1.821 -2.196 1.00 0.00 O ATOM 123 CB MET A 11 2.447 -2.862 -3.271 1.00 0.00 C ATOM 124 CG MET A 11 1.702 -4.086 -3.775 1.00 0.00 C ATOM 125 SD MET A 11 2.805 -5.330 -4.474 1.00 0.00 S ATOM 126 CE MET A 11 3.457 -4.440 -5.900 1.00 0.00 C ATOM 0 H MET A 11 1.603 -3.156 -0.921 1.00 0.00 H new ATOM 0 HA MET A 11 3.989 -3.976 -2.314 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.721 -2.095 -3.003 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.051 -2.459 -4.084 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.137 -4.527 -2.954 1.00 0.00 H new ATOM 0 HG3 MET A 11 0.979 -3.781 -4.531 1.00 0.00 H new ATOM 0 HE1 MET A 11 3.827 -5.154 -6.636 1.00 0.00 H new ATOM 0 HE2 MET A 11 2.666 -3.837 -6.345 1.00 0.00 H new ATOM 0 HE3 MET A 11 4.273 -3.791 -5.582 1.00 0.00 H new ATOM 136 N SER A 12 3.627 -1.027 -1.078 1.00 0.00 N ATOM 137 CA SER A 12 4.290 0.126 -0.606 1.00 0.00 C ATOM 138 C SER A 12 4.094 0.185 0.896 1.00 0.00 C ATOM 139 O SER A 12 3.134 0.784 1.380 1.00 0.00 O ATOM 140 CB SER A 12 3.735 1.385 -1.260 1.00 0.00 C ATOM 141 OG SER A 12 4.572 2.510 -1.004 1.00 0.00 O ATOM 0 H SER A 12 2.645 -1.075 -0.808 1.00 0.00 H new ATOM 0 HA SER A 12 5.350 0.073 -0.856 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.647 1.231 -2.335 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.731 1.582 -0.883 1.00 0.00 H new ATOM 0 HG SER A 12 4.194 3.304 -1.436 1.00 0.00 H new ATOM 147 N PRO A 13 4.983 -0.470 1.671 1.00 0.00 N ATOM 148 CA PRO A 13 4.877 -0.499 3.132 1.00 0.00 C ATOM 149 C PRO A 13 5.222 0.846 3.765 1.00 0.00 C ATOM 150 O PRO A 13 5.265 0.984 4.988 1.00 0.00 O ATOM 151 CB PRO A 13 5.863 -1.583 3.555 1.00 0.00 C ATOM 152 CG PRO A 13 6.841 -1.679 2.439 1.00 0.00 C ATOM 153 CD PRO A 13 6.135 -1.253 1.186 1.00 0.00 C ATOM 0 HA PRO A 13 3.858 -0.704 3.461 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.358 -1.322 4.490 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.356 -2.534 3.717 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.704 -1.041 2.629 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.214 -2.699 2.342 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.784 -0.654 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.814 -2.112 0.598 1.00 0.00 H new ATOM 161 N ILE A 14 5.468 1.829 2.916 1.00 0.00 N ATOM 162 CA ILE A 14 5.705 3.193 3.342 1.00 0.00 C ATOM 163 C ILE A 14 4.423 3.724 3.973 1.00 0.00 C ATOM 164 O ILE A 14 4.431 4.474 4.942 1.00 0.00 O ATOM 165 CB ILE A 14 6.205 4.133 2.169 1.00 0.00 C ATOM 166 CG1 ILE A 14 7.586 3.706 1.603 1.00 0.00 C ATOM 167 CG2 ILE A 14 6.267 5.591 2.605 1.00 0.00 C ATOM 168 CD1 ILE A 14 7.603 2.425 0.784 1.00 0.00 C ATOM 0 H ILE A 14 5.509 1.700 1.905 1.00 0.00 H new ATOM 0 HA ILE A 14 6.515 3.193 4.072 1.00 0.00 H new ATOM 0 HB ILE A 14 5.467 4.026 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 14 7.968 4.516 0.982 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.278 3.590 2.437 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.614 6.205 1.774 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.274 5.922 2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.957 5.691 3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 14 8.618 2.226 0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.259 1.594 1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.944 2.535 -0.077 1.00 0.00 H new ATOM 180 N CYS A 15 3.354 3.252 3.454 1.00 0.00 N ATOM 181 CA CYS A 15 2.043 3.572 3.950 1.00 0.00 C ATOM 182 C CYS A 15 1.354 2.291 4.389 1.00 0.00 C ATOM 183 O CYS A 15 0.726 1.601 3.587 1.00 0.00 O ATOM 184 CB CYS A 15 1.211 4.303 2.895 1.00 0.00 C ATOM 185 SG CYS A 15 -0.486 4.720 3.434 1.00 0.00 S ATOM 0 H CYS A 15 3.350 2.618 2.655 1.00 0.00 H new ATOM 0 HA CYS A 15 2.141 4.244 4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.727 5.221 2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.154 3.683 2.000 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.107 5.337 2.473 1.00 0.00 H new