USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 109 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 164:sc= -0.154 (180deg=-0.367) USER MOD Single : A 3 ASN : amide:sc= -0.395 X(o=-0.39,f=0) USER MOD Single : A 4 THR OG1 : rot -50:sc= 0.682 USER MOD Single : A 5 SER OG : rot 9:sc= 0.193 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 91:sc= 0.738 USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.0712 (180deg=-0.375) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.043 0.217 -0.156 1.00 0.00 N ATOM 2 CA MET A 1 1.748 -0.136 -1.382 1.00 0.00 C ATOM 3 C MET A 1 2.833 -1.172 -1.106 1.00 0.00 C ATOM 4 O MET A 1 3.842 -1.229 -1.808 1.00 0.00 O ATOM 5 CB MET A 1 2.367 1.110 -2.017 1.00 0.00 C ATOM 6 CG MET A 1 1.347 2.034 -2.662 1.00 0.00 C ATOM 7 SD MET A 1 2.104 3.486 -3.417 1.00 0.00 S ATOM 8 CE MET A 1 2.429 2.877 -5.070 1.00 0.00 C ATOM 0 H1 MET A 1 0.509 1.097 -0.304 1.00 0.00 H new ATOM 0 H2 MET A 1 0.386 -0.548 0.099 1.00 0.00 H new ATOM 0 H3 MET A 1 1.730 0.353 0.613 1.00 0.00 H new ATOM 0 HA MET A 1 1.026 -0.567 -2.075 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.914 1.663 -1.254 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.093 0.802 -2.769 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.792 1.483 -3.421 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.626 2.355 -1.910 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.898 3.663 -5.662 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.096 2.016 -5.016 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.491 2.581 -5.540 1.00 0.00 H new ATOM 18 N GLU A 2 2.618 -1.989 -0.079 1.00 0.00 N ATOM 19 CA GLU A 2 3.579 -3.022 0.289 1.00 0.00 C ATOM 20 C GLU A 2 4.944 -2.411 0.593 1.00 0.00 C ATOM 21 O GLU A 2 5.960 -2.826 0.036 1.00 0.00 O ATOM 22 CB GLU A 2 3.709 -4.053 -0.834 1.00 0.00 C ATOM 23 CG GLU A 2 2.379 -4.639 -1.278 1.00 0.00 C ATOM 24 CD GLU A 2 1.765 -5.550 -0.233 1.00 0.00 C ATOM 25 OE1 GLU A 2 2.270 -6.679 -0.058 1.00 0.00 O ATOM 26 OE2 GLU A 2 0.779 -5.134 0.411 1.00 0.00 O ATOM 0 H GLU A 2 1.787 -1.955 0.512 1.00 0.00 H new ATOM 0 HA GLU A 2 3.213 -3.519 1.188 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.195 -3.586 -1.691 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.360 -4.861 -0.500 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.685 -3.828 -1.501 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.523 -5.198 -2.203 1.00 0.00 H new ATOM 33 N ASN A 3 4.959 -1.422 1.481 1.00 0.00 N ATOM 34 CA ASN A 3 6.198 -0.752 1.859 1.00 0.00 C ATOM 35 C ASN A 3 6.281 -0.575 3.372 1.00 0.00 C ATOM 36 O ASN A 3 5.410 -1.034 4.111 1.00 0.00 O ATOM 37 CB ASN A 3 6.298 0.609 1.168 1.00 0.00 C ATOM 38 CG ASN A 3 6.638 0.487 -0.305 1.00 0.00 C ATOM 39 OD1 ASN A 3 7.744 0.085 -0.666 1.00 0.00 O ATOM 40 ND2 ASN A 3 5.686 0.834 -1.163 1.00 0.00 N ATOM 0 H ASN A 3 4.127 -1.067 1.952 1.00 0.00 H new ATOM 0 HA ASN A 3 7.032 -1.376 1.538 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.352 1.139 1.277 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.059 1.211 1.665 1.00 0.00 H new ATOM 0 HD21 ASN A 3 5.857 0.773 -2.167 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.784 1.162 -0.818 1.00 0.00 H new ATOM 47 N THR A 4 7.335 0.096 3.827 1.00 0.00 N ATOM 48 CA THR A 4 7.532 0.335 5.251 1.00 0.00 C ATOM 49 C THR A 4 8.038 1.750 5.507 1.00 0.00 C ATOM 50 O THR A 4 8.822 1.982 6.426 1.00 0.00 O ATOM 51 CB THR A 4 8.529 -0.671 5.856 1.00 0.00 C ATOM 52 OG1 THR A 4 8.554 -0.540 7.282 1.00 0.00 O ATOM 53 CG2 THR A 4 9.927 -0.451 5.297 1.00 0.00 C ATOM 0 H THR A 4 8.065 0.483 3.229 1.00 0.00 H new ATOM 0 HA THR A 4 6.561 0.207 5.730 1.00 0.00 H new ATOM 0 HB THR A 4 8.202 -1.676 5.590 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.676 0.402 7.522 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.613 -1.173 5.739 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.911 -0.581 4.215 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.260 0.559 5.536 1.00 0.00 H new ATOM 61 N SER A 5 7.583 2.693 4.688 1.00 0.00 N ATOM 62 CA SER A 5 7.992 4.086 4.824 1.00 0.00 C ATOM 63 C SER A 5 6.869 5.026 4.396 1.00 0.00 C ATOM 64 O SER A 5 6.465 5.912 5.151 1.00 0.00 O ATOM 65 CB SER A 5 9.244 4.356 3.987 1.00 0.00 C ATOM 66 OG SER A 5 10.401 3.834 4.618 1.00 0.00 O ATOM 0 H SER A 5 6.931 2.518 3.923 1.00 0.00 H new ATOM 0 HA SER A 5 8.218 4.272 5.874 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.130 3.907 3.001 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.361 5.429 3.837 1.00 0.00 H new ATOM 0 HG SER A 5 10.136 3.282 5.383 1.00 0.00 H new ATOM 72 N ILE A 6 6.368 4.826 3.182 1.00 0.00 N ATOM 73 CA ILE A 6 5.292 5.655 2.654 1.00 0.00 C ATOM 74 C ILE A 6 3.933 5.176 3.156 1.00 0.00 C ATOM 75 O ILE A 6 3.134 5.963 3.665 1.00 0.00 O ATOM 76 CB ILE A 6 5.286 5.656 1.114 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.671 6.023 0.577 1.00 0.00 C ATOM 78 CG2 ILE A 6 4.236 6.624 0.589 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.768 5.971 -0.931 1.00 0.00 C ATOM 0 H ILE A 6 6.690 4.097 2.545 1.00 0.00 H new ATOM 0 HA ILE A 6 5.472 6.670 3.009 1.00 0.00 H new ATOM 0 HB ILE A 6 5.035 4.654 0.766 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.928 7.027 0.915 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.409 5.344 1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.244 6.613 -0.501 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.252 6.323 0.948 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.459 7.630 0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.777 6.243 -1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.542 4.962 -1.276 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.054 6.671 -1.366 1.00 0.00 H new ATOM 91 N THR A 7 3.678 3.880 3.010 1.00 0.00 N ATOM 92 CA THR A 7 2.417 3.295 3.449 1.00 0.00 C ATOM 93 C THR A 7 2.220 3.475 4.950 1.00 0.00 C ATOM 94 O THR A 7 1.091 3.587 5.428 1.00 0.00 O ATOM 95 CB THR A 7 2.345 1.794 3.109 1.00 0.00 C ATOM 96 OG1 THR A 7 1.026 1.298 3.361 1.00 0.00 O ATOM 97 CG2 THR A 7 3.355 1.005 3.930 1.00 0.00 C ATOM 0 H THR A 7 4.328 3.215 2.591 1.00 0.00 H new ATOM 0 HA THR A 7 1.623 3.819 2.916 1.00 0.00 H new ATOM 0 HB THR A 7 2.583 1.671 2.053 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.988 0.344 3.141 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.286 -0.052 3.673 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.361 1.366 3.714 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.142 1.135 4.991 1.00 0.00 H new ATOM 105 N ILE A 8 3.325 3.502 5.687 1.00 0.00 N ATOM 106 CA ILE A 8 3.273 3.671 7.134 1.00 0.00 C ATOM 107 C ILE A 8 3.199 5.146 7.514 1.00 0.00 C ATOM 108 O ILE A 8 2.576 5.510 8.510 1.00 0.00 O ATOM 109 CB ILE A 8 4.498 3.036 7.819 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.785 3.707 7.334 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.539 1.540 7.550 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.299 4.777 8.271 1.00 0.00 C ATOM 0 H ILE A 8 4.267 3.409 5.306 1.00 0.00 H new ATOM 0 HA ILE A 8 2.371 3.165 7.478 1.00 0.00 H new ATOM 0 HB ILE A 8 4.415 3.189 8.895 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.556 2.947 7.206 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.607 4.149 6.354 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.410 1.106 8.041 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.634 1.075 7.940 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.603 1.365 6.476 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.213 5.209 7.864 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.546 5.558 8.380 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.509 4.337 9.246 1.00 0.00 H new ATOM 124 N GLU A 9 3.839 5.990 6.710 1.00 0.00 N ATOM 125 CA GLU A 9 3.844 7.427 6.962 1.00 0.00 C ATOM 126 C GLU A 9 2.442 8.011 6.815 1.00 0.00 C ATOM 127 O GLU A 9 2.083 8.972 7.495 1.00 0.00 O ATOM 128 CB GLU A 9 4.805 8.131 6.002 1.00 0.00 C ATOM 129 CG GLU A 9 4.696 9.647 6.035 1.00 0.00 C ATOM 130 CD GLU A 9 5.065 10.229 7.386 1.00 0.00 C ATOM 131 OE1 GLU A 9 4.863 11.446 7.582 1.00 0.00 O ATOM 132 OE2 GLU A 9 5.555 9.468 8.247 1.00 0.00 O ATOM 0 H GLU A 9 4.360 5.704 5.881 1.00 0.00 H new ATOM 0 HA GLU A 9 4.180 7.589 7.986 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.827 7.843 6.248 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.611 7.783 4.987 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.347 10.071 5.271 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.677 9.940 5.784 1.00 0.00 H new ATOM 139 N PHE A 10 1.653 7.422 5.922 1.00 0.00 N ATOM 140 CA PHE A 10 0.291 7.884 5.683 1.00 0.00 C ATOM 141 C PHE A 10 -0.686 7.219 6.649 1.00 0.00 C ATOM 142 O PHE A 10 -1.536 7.881 7.243 1.00 0.00 O ATOM 143 CB PHE A 10 -0.124 7.592 4.240 1.00 0.00 C ATOM 144 CG PHE A 10 -1.265 8.444 3.760 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.575 8.033 3.939 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.026 9.654 3.130 1.00 0.00 C ATOM 147 CE1 PHE A 10 -3.628 8.814 3.499 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.074 10.440 2.689 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.376 10.018 2.872 1.00 0.00 C ATOM 0 H PHE A 10 1.934 6.624 5.352 1.00 0.00 H new ATOM 0 HA PHE A 10 0.265 8.961 5.850 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.734 7.746 3.585 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.405 6.542 4.156 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.777 7.091 4.428 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.009 9.987 2.982 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.645 8.483 3.646 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.875 11.383 2.202 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.196 10.629 2.525 1.00 0.00 H new ATOM 159 N SER A 11 -0.557 5.904 6.799 1.00 0.00 N ATOM 160 CA SER A 11 -1.430 5.147 7.689 1.00 0.00 C ATOM 161 C SER A 11 -1.280 5.622 9.131 1.00 0.00 C ATOM 162 O SER A 11 -2.204 5.503 9.935 1.00 0.00 O ATOM 163 CB SER A 11 -1.116 3.653 7.597 1.00 0.00 C ATOM 164 OG SER A 11 -2.143 2.878 8.191 1.00 0.00 O ATOM 0 H SER A 11 0.143 5.341 6.316 1.00 0.00 H new ATOM 0 HA SER A 11 -2.460 5.314 7.375 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.998 3.367 6.552 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.167 3.446 8.093 1.00 0.00 H new ATOM 0 HG SER A 11 -1.919 1.927 8.118 1.00 0.00 H new ATOM 170 N SER A 12 -0.107 6.161 9.451 1.00 0.00 N ATOM 171 CA SER A 12 0.167 6.650 10.797 1.00 0.00 C ATOM 172 C SER A 12 -0.291 8.097 10.952 1.00 0.00 C ATOM 173 O SER A 12 -1.025 8.432 11.883 1.00 0.00 O ATOM 174 CB SER A 12 1.661 6.541 11.107 1.00 0.00 C ATOM 175 OG SER A 12 2.066 5.186 11.194 1.00 0.00 O ATOM 0 H SER A 12 0.668 6.270 8.797 1.00 0.00 H new ATOM 0 HA SER A 12 -0.390 6.033 11.502 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.235 7.046 10.330 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.879 7.050 12.046 1.00 0.00 H new ATOM 0 HG SER A 12 2.362 4.876 10.313 1.00 0.00 H new ATOM 181 N LYS A 13 0.146 8.952 10.034 1.00 0.00 N ATOM 182 CA LYS A 13 -0.218 10.363 10.066 1.00 0.00 C ATOM 183 C LYS A 13 -1.731 10.532 10.164 1.00 0.00 C ATOM 184 O LYS A 13 -2.229 11.278 11.007 1.00 0.00 O ATOM 185 CB LYS A 13 0.305 11.075 8.817 1.00 0.00 C ATOM 186 CG LYS A 13 1.700 11.654 8.986 1.00 0.00 C ATOM 187 CD LYS A 13 1.896 12.894 8.130 1.00 0.00 C ATOM 188 CE LYS A 13 1.513 14.158 8.885 1.00 0.00 C ATOM 189 NZ LYS A 13 2.461 14.450 9.995 1.00 0.00 N ATOM 0 H LYS A 13 0.754 8.692 9.257 1.00 0.00 H new ATOM 0 HA LYS A 13 0.238 10.810 10.949 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.311 10.372 7.984 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.383 11.878 8.552 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.867 11.904 10.034 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.442 10.903 8.715 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.937 12.959 7.814 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.293 12.812 7.226 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.492 15.001 8.194 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.506 14.050 9.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.422 15.463 10.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.198 13.892 10.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.427 14.199 9.702 1.00 0.00 H new ATOM 203 N PHE A 14 -2.457 9.834 9.297 1.00 0.00 N ATOM 204 CA PHE A 14 -3.914 9.907 9.286 1.00 0.00 C ATOM 205 C PHE A 14 -4.524 8.544 8.969 1.00 0.00 C ATOM 206 O PHE A 14 -5.192 7.943 9.809 1.00 0.00 O ATOM 207 CB PHE A 14 -4.386 10.940 8.262 1.00 0.00 C ATOM 208 CG PHE A 14 -4.745 12.266 8.870 1.00 0.00 C ATOM 209 CD1 PHE A 14 -5.799 12.371 9.763 1.00 0.00 C ATOM 210 CD2 PHE A 14 -4.029 13.407 8.548 1.00 0.00 C ATOM 211 CE1 PHE A 14 -6.132 13.589 10.323 1.00 0.00 C ATOM 212 CE2 PHE A 14 -4.357 14.629 9.106 1.00 0.00 C ATOM 213 CZ PHE A 14 -5.409 14.720 9.995 1.00 0.00 C ATOM 0 H PHE A 14 -2.061 9.211 8.593 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.245 10.212 10.279 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.601 11.090 7.521 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.253 10.545 7.733 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.367 11.490 10.024 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.205 13.342 7.853 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.957 13.657 11.017 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.791 15.511 8.847 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.666 15.673 10.433 1.00 0.00 H new TER 223 PHE A 14