USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 4 HIS : no HD1:sc= -0.481 K(o=-0.65,f=1.1) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= -0.172 USER MOD Single : A 1 GLY N :NH3+ 157:sc= -0.393 (180deg=-1.13) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.245 -0.395 0.104 1.00 0.00 N ATOM 2 CA GLY A 1 9.058 0.381 1.293 1.00 0.00 C ATOM 3 C GLY A 1 7.837 1.252 1.260 1.00 0.00 C ATOM 4 O GLY A 1 7.890 2.407 1.691 1.00 0.00 O ATOM 0 H2 GLY A 1 10.248 -0.656 0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.990 -0.292 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.936 1.008 1.449 1.00 0.00 H new ATOM 8 N PHE A 2 6.740 0.733 0.751 1.00 0.00 N ATOM 9 CA PHE A 2 5.506 1.476 0.735 1.00 0.00 C ATOM 10 C PHE A 2 4.342 0.520 0.636 1.00 0.00 C ATOM 11 O PHE A 2 4.514 -0.648 0.238 1.00 0.00 O ATOM 12 CB PHE A 2 5.463 2.530 -0.405 1.00 0.00 C ATOM 13 CG PHE A 2 5.355 1.987 -1.810 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.150 2.058 -2.493 1.00 0.00 C ATOM 15 CD2 PHE A 2 6.445 1.421 -2.448 1.00 0.00 C ATOM 16 CE1 PHE A 2 4.038 1.576 -3.776 1.00 0.00 C ATOM 17 CE2 PHE A 2 6.334 0.935 -3.735 1.00 0.00 C ATOM 18 CZ PHE A 2 5.131 1.013 -4.398 1.00 0.00 C ATOM 0 H PHE A 2 6.681 -0.200 0.344 1.00 0.00 H new ATOM 0 HA PHE A 2 5.437 2.033 1.669 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.616 3.193 -0.228 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.364 3.140 -0.342 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.289 2.497 -2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 2 7.392 1.359 -1.933 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.094 1.639 -4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.191 0.494 -4.222 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.043 0.633 -5.405 1.00 0.00 H new ATOM 28 N CYS A 3 3.190 0.995 0.993 1.00 0.00 N ATOM 29 CA CYS A 3 1.986 0.225 0.958 1.00 0.00 C ATOM 30 C CYS A 3 0.907 1.066 0.314 1.00 0.00 C ATOM 31 O CYS A 3 1.006 2.295 0.312 1.00 0.00 O ATOM 32 CB CYS A 3 1.554 -0.153 2.386 1.00 0.00 C ATOM 33 SG CYS A 3 2.818 -1.053 3.368 1.00 0.00 S ATOM 0 H CYS A 3 3.057 1.951 1.324 1.00 0.00 H new ATOM 0 HA CYS A 3 2.150 -0.691 0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.282 0.758 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.656 -0.768 2.327 1.00 0.00 H new ATOM 38 N HIS A 4 -0.085 0.437 -0.266 1.00 0.00 N ATOM 39 CA HIS A 4 -1.182 1.176 -0.833 1.00 0.00 C ATOM 40 C HIS A 4 -2.321 1.155 0.181 1.00 0.00 C ATOM 41 O HIS A 4 -2.529 0.149 0.862 1.00 0.00 O ATOM 42 CB HIS A 4 -1.613 0.596 -2.202 1.00 0.00 C ATOM 43 CG HIS A 4 -2.594 1.457 -2.971 1.00 0.00 C ATOM 44 ND1 HIS A 4 -2.234 2.306 -3.993 1.00 0.00 N ATOM 45 CD2 HIS A 4 -3.935 1.577 -2.851 1.00 0.00 C ATOM 46 CE1 HIS A 4 -3.341 2.902 -4.447 1.00 0.00 C ATOM 47 NE2 HIS A 4 -4.405 2.489 -3.786 1.00 0.00 N ATOM 0 H HIS A 4 -0.155 -0.577 -0.357 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.882 2.205 -1.032 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.724 0.446 -2.814 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.059 -0.386 -2.042 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.547 1.045 -2.137 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.361 3.626 -5.249 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.372 2.779 -3.932 1.00 0.00 H new ATOM 55 N ARG A 5 -3.040 2.245 0.286 1.00 0.00 N ATOM 56 CA ARG A 5 -4.092 2.384 1.291 1.00 0.00 C ATOM 57 C ARG A 5 -5.453 1.789 0.863 1.00 0.00 C ATOM 58 O ARG A 5 -6.505 2.271 1.275 1.00 0.00 O ATOM 59 CB ARG A 5 -4.221 3.851 1.733 1.00 0.00 C ATOM 60 CG ARG A 5 -4.557 4.837 0.625 1.00 0.00 C ATOM 61 CD ARG A 5 -4.589 6.258 1.160 1.00 0.00 C ATOM 62 NE ARG A 5 -5.626 6.451 2.192 1.00 0.00 N ATOM 63 CZ ARG A 5 -5.543 7.308 3.222 1.00 0.00 C ATOM 64 NH1 ARG A 5 -4.387 7.887 3.516 1.00 0.00 N ATOM 65 NH2 ARG A 5 -6.605 7.525 3.996 1.00 0.00 N ATOM 0 H ARG A 5 -2.922 3.062 -0.313 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.783 1.784 2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.992 3.915 2.500 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.283 4.157 2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.818 4.760 -0.173 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.524 4.586 0.189 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.614 6.507 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.768 6.949 0.336 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.473 5.888 2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.558 7.682 2.959 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.327 8.538 4.299 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.482 7.040 3.806 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.541 8.176 4.778 1.00 0.00 H new ATOM 79 N SER A 6 -5.428 0.727 0.090 1.00 0.00 N ATOM 80 CA SER A 6 -6.648 0.028 -0.253 1.00 0.00 C ATOM 81 C SER A 6 -6.665 -1.286 0.507 1.00 0.00 C ATOM 82 O SER A 6 -5.641 -1.663 1.109 1.00 0.00 O ATOM 83 CB SER A 6 -6.771 -0.196 -1.769 1.00 0.00 C ATOM 84 OG SER A 6 -5.655 -0.910 -2.300 1.00 0.00 O ATOM 0 H SER A 6 -4.580 0.328 -0.313 1.00 0.00 H new ATOM 0 HA SER A 6 -7.509 0.633 0.032 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.687 -0.748 -1.980 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.856 0.768 -2.271 1.00 0.00 H new ATOM 0 HG SER A 6 -5.774 -1.032 -3.265 1.00 0.00 H new ATOM 90 N TYR A 7 -7.772 -1.971 0.522 1.00 0.00 N ATOM 91 CA TYR A 7 -7.855 -3.225 1.224 1.00 0.00 C ATOM 92 C TYR A 7 -7.879 -4.361 0.201 1.00 0.00 C ATOM 93 O TYR A 7 -8.571 -4.255 -0.807 1.00 0.00 O ATOM 94 CB TYR A 7 -9.117 -3.257 2.098 1.00 0.00 C ATOM 95 CG TYR A 7 -9.135 -4.371 3.126 1.00 0.00 C ATOM 96 CD1 TYR A 7 -9.557 -5.655 2.801 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.719 -4.132 4.425 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.560 -6.660 3.741 1.00 0.00 C ATOM 99 CE2 TYR A 7 -8.723 -5.130 5.369 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.142 -6.393 5.023 1.00 0.00 C ATOM 101 OH TYR A 7 -9.139 -7.392 5.963 1.00 0.00 O ATOM 0 H TYR A 7 -8.633 -1.684 0.056 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.990 -3.344 1.876 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.212 -2.301 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.989 -3.360 1.453 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.888 -5.867 1.795 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.385 -3.143 4.701 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.889 -7.653 3.473 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.399 -4.923 6.378 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.814 -7.037 6.817 1.00 0.00 H new ATOM 111 N PRO A 8 -7.108 -5.445 0.410 1.00 0.00 N ATOM 112 CA PRO A 8 -6.208 -5.605 1.559 1.00 0.00 C ATOM 113 C PRO A 8 -4.958 -4.754 1.387 1.00 0.00 C ATOM 114 O PRO A 8 -4.563 -4.470 0.253 1.00 0.00 O ATOM 115 CB PRO A 8 -5.831 -7.100 1.522 1.00 0.00 C ATOM 116 CG PRO A 8 -6.735 -7.706 0.502 1.00 0.00 C ATOM 117 CD PRO A 8 -7.053 -6.613 -0.461 1.00 0.00 C ATOM 0 HA PRO A 8 -6.670 -5.298 2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.784 -7.236 1.251 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.970 -7.565 2.498 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.251 -8.542 -0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.642 -8.095 0.965 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.287 -6.512 -1.230 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.000 -6.784 -0.974 1.00 0.00 H new ATOM 125 N PRO A 9 -4.348 -4.299 2.495 1.00 0.00 N ATOM 126 CA PRO A 9 -3.145 -3.466 2.449 1.00 0.00 C ATOM 127 C PRO A 9 -1.980 -4.163 1.745 1.00 0.00 C ATOM 128 O PRO A 9 -1.388 -5.126 2.267 1.00 0.00 O ATOM 129 CB PRO A 9 -2.812 -3.197 3.926 1.00 0.00 C ATOM 130 CG PRO A 9 -3.549 -4.248 4.685 1.00 0.00 C ATOM 131 CD PRO A 9 -4.777 -4.553 3.881 1.00 0.00 C ATOM 0 HA PRO A 9 -3.313 -2.553 1.878 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.739 -3.259 4.106 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.128 -2.198 4.226 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.935 -5.140 4.813 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.813 -3.896 5.682 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.102 -5.584 4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.613 -3.915 4.166 1.00 0.00 H new ATOM 139 N GLU A 10 -1.707 -3.719 0.551 1.00 0.00 N ATOM 140 CA GLU A 10 -0.640 -4.232 -0.255 1.00 0.00 C ATOM 141 C GLU A 10 0.618 -3.492 0.073 1.00 0.00 C ATOM 142 O GLU A 10 0.653 -2.269 -0.015 1.00 0.00 O ATOM 143 CB GLU A 10 -0.964 -4.037 -1.730 1.00 0.00 C ATOM 144 CG GLU A 10 -2.103 -4.882 -2.242 1.00 0.00 C ATOM 145 CD GLU A 10 -1.743 -6.340 -2.302 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.136 -7.103 -1.415 1.00 0.00 O ATOM 147 OE2 GLU A 10 -1.036 -6.749 -3.261 1.00 0.00 O ATOM 0 H GLU A 10 -2.235 -2.971 0.101 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.513 -5.296 -0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.203 -2.987 -1.900 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.072 -4.259 -2.316 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.971 -4.750 -1.596 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.390 -4.539 -3.236 1.00 0.00 H new ATOM 154 N CYS A 11 1.614 -4.204 0.478 1.00 0.00 N ATOM 155 CA CYS A 11 2.881 -3.618 0.779 1.00 0.00 C ATOM 156 C CYS A 11 3.924 -4.180 -0.140 1.00 0.00 C ATOM 157 O CYS A 11 3.860 -5.355 -0.523 1.00 0.00 O ATOM 158 CB CYS A 11 3.257 -3.831 2.244 1.00 0.00 C ATOM 159 SG CYS A 11 2.151 -2.976 3.421 1.00 0.00 S ATOM 0 H CYS A 11 1.575 -5.215 0.611 1.00 0.00 H new ATOM 0 HA CYS A 11 2.817 -2.541 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.247 -4.899 2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.278 -3.484 2.402 1.00 0.00 H new ATOM 164 N TRP A 12 4.830 -3.341 -0.557 1.00 0.00 N ATOM 165 CA TRP A 12 5.895 -3.737 -1.433 1.00 0.00 C ATOM 166 C TRP A 12 7.227 -3.545 -0.729 1.00 0.00 C ATOM 167 O TRP A 12 7.405 -2.533 -0.029 1.00 0.00 O ATOM 168 CB TRP A 12 5.846 -2.935 -2.748 1.00 0.00 C ATOM 169 CG TRP A 12 4.628 -3.220 -3.587 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.508 -4.169 -4.558 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.356 -2.553 -3.525 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.242 -4.132 -5.104 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.519 -3.155 -4.486 1.00 0.00 C ATOM 174 CE3 TRP A 12 2.847 -1.514 -2.749 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.208 -2.746 -4.690 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.547 -1.110 -2.954 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.739 -1.727 -3.917 1.00 0.00 C ATOM 0 H TRP A 12 4.850 -2.355 -0.296 1.00 0.00 H new ATOM 0 HA TRP A 12 5.777 -4.791 -1.685 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.875 -1.871 -2.515 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.739 -3.158 -3.332 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.291 -4.851 -4.856 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.901 -4.738 -5.850 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.461 -1.035 -2.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.583 -3.218 -5.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.143 -0.303 -2.361 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.278 -1.388 -4.050 1.00 0.00 H new ATOM 188 N PRO A 13 8.186 -4.502 -0.898 1.00 0.00 N ATOM 189 CA PRO A 13 9.534 -4.457 -0.268 1.00 0.00 C ATOM 190 C PRO A 13 10.299 -3.156 -0.534 1.00 0.00 C ATOM 191 O PRO A 13 11.237 -2.823 0.187 1.00 0.00 O ATOM 192 CB PRO A 13 10.258 -5.643 -0.899 1.00 0.00 C ATOM 193 CG PRO A 13 9.170 -6.593 -1.236 1.00 0.00 C ATOM 194 CD PRO A 13 8.021 -5.745 -1.688 1.00 0.00 C ATOM 0 HA PRO A 13 9.461 -4.502 0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.815 -5.344 -1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.975 -6.086 -0.208 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.481 -7.283 -2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.895 -7.197 -0.371 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.062 -5.549 -2.760 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.063 -6.225 -1.488 1.00 0.00 H new ATOM 202 N ASN A 14 9.882 -2.428 -1.568 1.00 0.00 N ATOM 203 CA ASN A 14 10.431 -1.104 -1.898 1.00 0.00 C ATOM 204 C ASN A 14 10.252 -0.139 -0.713 1.00 0.00 C ATOM 205 O ASN A 14 11.021 0.809 -0.539 1.00 0.00 O ATOM 206 CB ASN A 14 9.735 -0.553 -3.149 1.00 0.00 C ATOM 207 CG ASN A 14 10.205 0.835 -3.565 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.664 1.849 -3.117 1.00 0.00 O ATOM 209 ND2 ASN A 14 11.171 0.898 -4.440 1.00 0.00 N ATOM 0 H ASN A 14 9.150 -2.737 -2.207 1.00 0.00 H new ATOM 0 HA ASN A 14 11.498 -1.201 -2.100 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.900 -1.243 -3.976 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.660 -0.522 -2.969 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.499 1.805 -4.773 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.598 0.041 -4.791 1.00 0.00 H new TER 216 ASN A 14