USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 3 CYS SG : rot -172:sc= 0.125 USER MOD Single : A 4 HIS : no HD1:sc= -1.49! K(o=-1.5!,f=0.014) USER MOD Single : A 5 ASN : amide:sc= -0.67 K(o=-0.67,f=-2.5!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 10 MET CE :methyl 158:sc= -4.95 (180deg=-6.29!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.201 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 18.500 1.011 1.154 1.00 0.00 N ATOM 14 CA ALA A 2 19.178 1.800 2.176 1.00 0.00 C ATOM 15 C ALA A 2 18.532 1.582 3.536 1.00 0.00 C ATOM 16 O ALA A 2 19.215 1.525 4.558 1.00 0.00 O ATOM 17 CB ALA A 2 19.110 3.285 1.824 1.00 0.00 C ATOM 0 HA ALA A 2 20.219 1.479 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 2 19.619 3.865 2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.595 3.454 0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.067 3.597 1.765 1.00 0.00 H new ATOM 23 N CYS A 3 17.208 1.466 3.543 1.00 0.00 N ATOM 24 CA CYS A 3 16.483 1.262 4.789 1.00 0.00 C ATOM 25 C CYS A 3 17.290 0.373 5.725 1.00 0.00 C ATOM 26 O CYS A 3 17.519 -0.802 5.438 1.00 0.00 O ATOM 27 CB CYS A 3 15.120 0.615 4.520 1.00 0.00 C ATOM 28 SG CYS A 3 14.581 1.000 2.836 1.00 0.00 S ATOM 0 H CYS A 3 16.622 1.509 2.709 1.00 0.00 H new ATOM 0 HA CYS A 3 16.327 2.234 5.257 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.187 -0.465 4.652 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.386 0.979 5.239 1.00 0.00 H new ATOM 0 HG CYS A 3 13.361 0.585 2.665 1.00 0.00 H new ATOM 33 N HIS A 4 17.721 0.944 6.842 1.00 0.00 N ATOM 34 CA HIS A 4 18.507 0.196 7.815 1.00 0.00 C ATOM 35 C HIS A 4 17.774 -1.079 8.220 1.00 0.00 C ATOM 36 O HIS A 4 18.385 -2.137 8.366 1.00 0.00 O ATOM 37 CB HIS A 4 18.763 1.052 9.057 1.00 0.00 C ATOM 38 CG HIS A 4 17.638 2.034 9.233 1.00 0.00 C ATOM 39 ND1 HIS A 4 16.531 1.755 10.020 1.00 0.00 N ATOM 40 CD2 HIS A 4 17.431 3.295 8.731 1.00 0.00 C ATOM 41 CE1 HIS A 4 15.717 2.824 9.971 1.00 0.00 C ATOM 42 NE2 HIS A 4 16.218 3.792 9.199 1.00 0.00 N ATOM 0 H HIS A 4 17.542 1.915 7.096 1.00 0.00 H new ATOM 0 HA HIS A 4 19.460 -0.069 7.357 1.00 0.00 H new ATOM 0 HB2 HIS A 4 18.846 0.416 9.939 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.710 1.582 8.957 1.00 0.00 H new ATOM 0 HD2 HIS A 4 18.107 3.821 8.073 1.00 0.00 H new ATOM 0 HE1 HIS A 4 14.773 2.892 10.492 1.00 0.00 H new ATOM 0 HE2 HIS A 4 15.801 4.701 8.996 1.00 0.00 H new ATOM 50 N ASN A 5 16.462 -0.969 8.401 1.00 0.00 N ATOM 51 CA ASN A 5 15.658 -2.121 8.790 1.00 0.00 C ATOM 52 C ASN A 5 15.103 -2.829 7.557 1.00 0.00 C ATOM 53 O ASN A 5 14.301 -3.755 7.670 1.00 0.00 O ATOM 54 CB ASN A 5 14.505 -1.675 9.690 1.00 0.00 C ATOM 55 CG ASN A 5 13.770 -2.893 10.238 1.00 0.00 C ATOM 56 OD1 ASN A 5 14.352 -3.973 10.348 1.00 0.00 O ATOM 57 ND2 ASN A 5 12.520 -2.784 10.595 1.00 0.00 N ATOM 0 H ASN A 5 15.937 -0.102 8.286 1.00 0.00 H new ATOM 0 HA ASN A 5 16.295 -2.816 9.337 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.888 -1.070 10.512 1.00 0.00 H new ATOM 0 HB3 ASN A 5 13.815 -1.047 9.127 1.00 0.00 H new ATOM 0 HD21 ASN A 5 12.023 -3.594 10.966 1.00 0.00 H new ATOM 0 HD22 ASN A 5 12.040 -1.889 10.503 1.00 0.00 H new ATOM 64 N HIS A 6 15.537 -2.385 6.382 1.00 0.00 N ATOM 65 CA HIS A 6 15.080 -2.984 5.132 1.00 0.00 C ATOM 66 C HIS A 6 13.612 -2.651 4.879 1.00 0.00 C ATOM 67 O HIS A 6 12.985 -1.933 5.658 1.00 0.00 O ATOM 68 CB HIS A 6 15.263 -4.502 5.181 1.00 0.00 C ATOM 69 CG HIS A 6 16.727 -4.826 5.308 1.00 0.00 C ATOM 70 ND1 HIS A 6 17.614 -4.656 4.256 1.00 0.00 N ATOM 71 CD2 HIS A 6 17.473 -5.312 6.353 1.00 0.00 C ATOM 72 CE1 HIS A 6 18.832 -5.033 4.688 1.00 0.00 C ATOM 73 NE2 HIS A 6 18.802 -5.441 5.959 1.00 0.00 N ATOM 0 H HIS A 6 16.200 -1.618 6.268 1.00 0.00 H new ATOM 0 HA HIS A 6 15.676 -2.574 4.317 1.00 0.00 H new ATOM 0 HB2 HIS A 6 14.713 -4.918 6.025 1.00 0.00 H new ATOM 0 HB3 HIS A 6 14.856 -4.958 4.279 1.00 0.00 H new ATOM 0 HD2 HIS A 6 17.088 -5.557 7.332 1.00 0.00 H new ATOM 0 HE1 HIS A 6 19.725 -5.008 4.081 1.00 0.00 H new ATOM 0 HE2 HIS A 6 19.585 -5.775 6.521 1.00 0.00 H new ATOM 81 N ALA A 7 13.072 -3.176 3.783 1.00 0.00 N ATOM 82 CA ALA A 7 11.678 -2.926 3.433 1.00 0.00 C ATOM 83 C ALA A 7 10.847 -2.665 4.688 1.00 0.00 C ATOM 84 O ALA A 7 10.946 -3.398 5.672 1.00 0.00 O ATOM 85 CB ALA A 7 11.106 -4.132 2.684 1.00 0.00 C ATOM 0 H ALA A 7 13.575 -3.773 3.126 1.00 0.00 H new ATOM 0 HA ALA A 7 11.636 -2.044 2.793 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.065 -3.939 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.681 -4.301 1.773 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.164 -5.016 3.319 1.00 0.00 H new ATOM 91 N PRO A 8 10.037 -1.637 4.672 1.00 0.00 N ATOM 92 CA PRO A 8 9.894 -0.729 3.496 1.00 0.00 C ATOM 93 C PRO A 8 11.156 0.091 3.249 1.00 0.00 C ATOM 94 O PRO A 8 12.228 -0.236 3.757 1.00 0.00 O ATOM 95 CB PRO A 8 8.712 0.173 3.861 1.00 0.00 C ATOM 96 CG PRO A 8 8.613 0.126 5.349 1.00 0.00 C ATOM 97 CD PRO A 8 9.168 -1.230 5.786 1.00 0.00 C ATOM 0 HA PRO A 8 9.732 -1.284 2.572 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.875 1.192 3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.792 -0.180 3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.181 0.940 5.800 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.578 0.242 5.671 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.726 -1.150 6.719 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.369 -1.953 5.953 1.00 0.00 H new ATOM 114 N MET A 10 12.626 4.336 1.636 1.00 0.00 N ATOM 115 CA MET A 10 12.292 5.723 1.335 1.00 0.00 C ATOM 116 C MET A 10 12.331 5.966 -0.172 1.00 0.00 C ATOM 117 O MET A 10 11.459 6.640 -0.722 1.00 0.00 O ATOM 118 CB MET A 10 13.270 6.666 2.041 1.00 0.00 C ATOM 119 CG MET A 10 13.076 8.092 1.518 1.00 0.00 C ATOM 120 SD MET A 10 14.691 8.839 1.192 1.00 0.00 S ATOM 121 CE MET A 10 15.169 7.759 -0.178 1.00 0.00 C ATOM 0 HA MET A 10 11.283 5.922 1.696 1.00 0.00 H new ATOM 0 HB2 MET A 10 13.105 6.637 3.118 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.295 6.340 1.867 1.00 0.00 H new ATOM 0 HG2 MET A 10 12.479 8.078 0.606 1.00 0.00 H new ATOM 0 HG3 MET A 10 12.529 8.688 2.249 1.00 0.00 H new ATOM 0 HE1 MET A 10 15.927 8.254 -0.784 1.00 0.00 H new ATOM 0 HE2 MET A 10 15.572 6.827 0.217 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.296 7.544 -0.794 1.00 0.00 H new ATOM 131 N PRO A 11 13.318 5.430 -0.844 1.00 0.00 N ATOM 132 CA PRO A 11 13.466 5.588 -2.322 1.00 0.00 C ATOM 133 C PRO A 11 12.214 5.131 -3.073 1.00 0.00 C ATOM 134 O PRO A 11 11.919 3.937 -3.149 1.00 0.00 O ATOM 135 CB PRO A 11 14.668 4.706 -2.670 1.00 0.00 C ATOM 136 CG PRO A 11 15.426 4.536 -1.397 1.00 0.00 C ATOM 137 CD PRO A 11 14.400 4.616 -0.270 1.00 0.00 C ATOM 0 HA PRO A 11 13.607 6.630 -2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.345 3.743 -3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.288 5.173 -3.435 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.947 3.579 -1.380 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.183 5.313 -1.289 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.046 3.627 0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 11 14.820 5.080 0.622 1.00 0.00 H new ATOM 145 N PRO A 12 11.478 6.064 -3.608 1.00 0.00 N ATOM 146 CA PRO A 12 10.218 5.781 -4.360 1.00 0.00 C ATOM 147 C PRO A 12 10.439 4.950 -5.624 1.00 0.00 C ATOM 148 O PRO A 12 10.641 5.496 -6.710 1.00 0.00 O ATOM 149 CB PRO A 12 9.671 7.169 -4.717 1.00 0.00 C ATOM 150 CG PRO A 12 10.417 8.140 -3.860 1.00 0.00 C ATOM 151 CD PRO A 12 11.766 7.500 -3.555 1.00 0.00 C ATOM 0 HA PRO A 12 9.534 5.184 -3.757 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.821 7.387 -5.774 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.599 7.226 -4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.547 9.092 -4.375 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.869 8.347 -2.941 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.521 7.786 -4.287 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.141 7.799 -2.576 1.00 0.00 H new ATOM 168 N TYR A 14 12.899 2.888 -6.095 1.00 0.00 N ATOM 169 CA TYR A 14 14.321 2.758 -6.381 1.00 0.00 C ATOM 170 C TYR A 14 14.648 1.322 -6.765 1.00 0.00 C ATOM 171 O TYR A 14 15.337 1.071 -7.754 1.00 0.00 O ATOM 172 CB TYR A 14 15.134 3.150 -5.149 1.00 0.00 C ATOM 173 CG TYR A 14 16.600 2.922 -5.414 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.320 3.827 -6.201 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.239 1.803 -4.869 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.682 3.614 -6.442 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.600 1.589 -5.109 1.00 0.00 C ATOM 178 CZ TYR A 14 19.322 2.494 -5.896 1.00 0.00 C ATOM 179 OH TYR A 14 20.666 2.283 -6.133 1.00 0.00 O ATOM 0 HA TYR A 14 14.574 3.418 -7.210 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.958 4.197 -4.903 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.814 2.562 -4.288 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.825 4.690 -6.622 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.681 1.104 -4.263 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.239 4.313 -7.048 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.094 0.726 -4.687 1.00 0.00 H new ATOM 0 HH TYR A 14 20.953 1.462 -5.681 1.00 0.00 H new ATOM 189 N TRP A 15 14.138 0.384 -5.979 1.00 0.00 N ATOM 190 CA TRP A 15 14.368 -1.029 -6.243 1.00 0.00 C ATOM 191 C TRP A 15 13.711 -1.427 -7.560 1.00 0.00 C ATOM 192 O TRP A 15 14.220 -2.282 -8.285 1.00 0.00 O ATOM 193 CB TRP A 15 13.786 -1.873 -5.109 1.00 0.00 C ATOM 194 CG TRP A 15 13.951 -1.144 -3.815 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.974 -1.313 -2.949 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.084 -0.129 -3.233 1.00 0.00 C ATOM 197 NE1 TRP A 15 14.790 -0.467 -1.870 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.638 0.283 -1.999 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.881 0.465 -3.654 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.020 1.253 -1.211 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.257 1.443 -2.862 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.825 1.836 -1.643 1.00 0.00 C ATOM 0 H TRP A 15 13.565 0.575 -5.157 1.00 0.00 H new ATOM 0 HA TRP A 15 15.442 -1.203 -6.309 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.731 -2.074 -5.294 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.291 -2.838 -5.063 1.00 0.00 H new ATOM 0 HD1 TRP A 15 15.800 -1.997 -3.078 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.427 -0.405 -1.076 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.434 0.168 -4.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 13.462 1.552 -0.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.334 1.895 -3.195 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.340 2.588 -1.038 1.00 0.00 H new ATOM 213 N GLU A 16 12.572 -0.804 -7.857 1.00 0.00 N ATOM 214 CA GLU A 16 11.844 -1.103 -9.084 1.00 0.00 C ATOM 215 C GLU A 16 10.934 -2.314 -8.878 1.00 0.00 C ATOM 216 O GLU A 16 10.479 -2.931 -9.841 1.00 0.00 O ATOM 217 CB GLU A 16 12.839 -1.365 -10.225 1.00 0.00 C ATOM 218 CG GLU A 16 12.996 -2.870 -10.463 1.00 0.00 C ATOM 219 CD GLU A 16 14.281 -3.143 -11.237 1.00 0.00 C ATOM 220 OE1 GLU A 16 14.665 -2.296 -12.027 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.863 -4.195 -11.029 1.00 0.00 O1- ATOM 0 H GLU A 16 12.137 -0.094 -7.268 1.00 0.00 H new ATOM 0 HA GLU A 16 11.221 -0.248 -9.348 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.491 -0.881 -11.137 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.806 -0.926 -9.980 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.017 -3.397 -9.509 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.139 -3.250 -11.019 1.00 0.00 H new ATOM 228 N GLY A 17 10.675 -2.646 -7.615 1.00 0.00 N ATOM 229 CA GLY A 17 9.820 -3.783 -7.293 1.00 0.00 C ATOM 230 C GLY A 17 8.825 -3.431 -6.191 1.00 0.00 C ATOM 231 O GLY A 17 7.669 -3.853 -6.229 1.00 0.00 O ATOM 0 H GLY A 17 11.042 -2.147 -6.805 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.281 -4.100 -8.186 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.435 -4.625 -6.976 1.00 0.00 H new ATOM 235 N GLU A 18 9.280 -2.658 -5.208 1.00 0.00 N ATOM 236 CA GLU A 18 8.417 -2.261 -4.100 1.00 0.00 C ATOM 237 C GLU A 18 7.288 -1.364 -4.598 1.00 0.00 C ATOM 238 O GLU A 18 6.138 -1.508 -4.184 1.00 0.00 O ATOM 239 CB GLU A 18 9.231 -1.513 -3.044 1.00 0.00 C ATOM 240 CG GLU A 18 10.214 -2.476 -2.376 1.00 0.00 C ATOM 241 CD GLU A 18 11.094 -1.718 -1.389 1.00 0.00 C ATOM 242 OE1 GLU A 18 10.901 -0.521 -1.252 1.00 0.00 O ATOM 243 OE2 GLU A 18 11.949 -2.345 -0.784 1.00 0.00 O1- ATOM 0 H GLU A 18 10.233 -2.297 -5.156 1.00 0.00 H new ATOM 0 HA GLU A 18 7.988 -3.161 -3.659 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.772 -0.687 -3.505 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.566 -1.080 -2.297 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.668 -3.265 -1.858 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.833 -2.959 -3.132 1.00 0.00 H new ATOM 250 N CYS A 19 7.625 -0.441 -5.492 1.00 0.00 N ATOM 251 CA CYS A 19 6.631 0.475 -6.043 1.00 0.00 C ATOM 252 C CYS A 19 5.599 -0.290 -6.865 1.00 0.00 C ATOM 253 O CYS A 19 5.279 0.167 -7.950 1.00 0.00 O ATOM 254 CB CYS A 19 7.313 1.524 -6.925 1.00 0.00 C ATOM 255 SG CYS A 19 8.839 0.838 -7.614 1.00 0.00 S ATOM 256 OXT CYS A 19 5.145 -1.321 -6.397 1.00 0.00 O ATOM 0 H CYS A 19 8.571 -0.307 -5.849 1.00 0.00 H new ATOM 0 HA CYS A 19 6.126 0.973 -5.215 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.643 1.828 -7.729 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.535 2.417 -6.340 1.00 0.00 H new ATOM 0 HG CYS A 19 9.415 1.729 -8.364 1.00 0.00 H new