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 1 GLY N :NH3+ 174:sc= -0.0979 (180deg=-0.0984) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.197 K(o=-0.3,f=-7.6!) USER MOD Single : A 4 HIS : no HD1:sc= -0.577 X(o=-0.58,f=-1) USER MOD Single : A 6 SER OG : rot 180:sc= -0.833 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.184 -0.202 0.271 1.00 0.00 N ATOM 2 CA GLY A 1 8.901 0.734 1.331 1.00 0.00 C ATOM 3 C GLY A 1 7.570 1.440 1.158 1.00 0.00 C ATOM 4 O GLY A 1 7.140 2.202 2.043 1.00 0.00 O ATOM 0 H2 GLY A 1 10.147 -0.578 0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.905 0.206 2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.697 1.477 1.374 1.00 0.00 H new ATOM 8 N PHE A 2 6.912 1.214 0.035 1.00 0.00 N ATOM 9 CA PHE A 2 5.634 1.841 -0.208 1.00 0.00 C ATOM 10 C PHE A 2 4.536 0.802 -0.084 1.00 0.00 C ATOM 11 O PHE A 2 4.697 -0.353 -0.525 1.00 0.00 O ATOM 12 CB PHE A 2 5.594 2.513 -1.591 1.00 0.00 C ATOM 13 CG PHE A 2 4.390 3.404 -1.812 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.296 2.978 -2.559 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.363 4.680 -1.271 1.00 0.00 C ATOM 16 CE1 PHE A 2 2.212 3.814 -2.751 1.00 0.00 C ATOM 17 CE2 PHE A 2 3.279 5.511 -1.461 1.00 0.00 C ATOM 18 CZ PHE A 2 2.204 5.080 -2.203 1.00 0.00 C ATOM 0 H PHE A 2 7.241 0.606 -0.715 1.00 0.00 H new ATOM 0 HA PHE A 2 5.479 2.623 0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.500 3.106 -1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.606 1.740 -2.359 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.294 1.988 -2.991 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.205 5.029 -0.691 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.368 3.475 -3.333 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.274 6.500 -1.027 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.356 5.731 -2.356 1.00 0.00 H new ATOM 28 N CYS A 3 3.452 1.193 0.512 1.00 0.00 N ATOM 29 CA CYS A 3 2.343 0.316 0.734 1.00 0.00 C ATOM 30 C CYS A 3 1.082 1.012 0.229 1.00 0.00 C ATOM 31 O CYS A 3 1.071 2.234 0.061 1.00 0.00 O ATOM 32 CB CYS A 3 2.194 0.038 2.239 1.00 0.00 C ATOM 33 SG CYS A 3 3.749 -0.361 3.152 1.00 0.00 S ATOM 0 H CYS A 3 3.310 2.141 0.862 1.00 0.00 H new ATOM 0 HA CYS A 3 2.500 -0.627 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.737 0.911 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.499 -0.792 2.367 1.00 0.00 H new ATOM 38 N HIS A 4 0.057 0.261 -0.047 1.00 0.00 N ATOM 39 CA HIS A 4 -1.210 0.833 -0.443 1.00 0.00 C ATOM 40 C HIS A 4 -2.170 0.814 0.728 1.00 0.00 C ATOM 41 O HIS A 4 -2.169 -0.125 1.517 1.00 0.00 O ATOM 42 CB HIS A 4 -1.806 0.111 -1.663 1.00 0.00 C ATOM 43 CG HIS A 4 -1.209 0.506 -2.989 1.00 0.00 C ATOM 44 ND1 HIS A 4 -1.597 -0.036 -4.200 1.00 0.00 N ATOM 45 CD2 HIS A 4 -0.264 1.431 -3.282 1.00 0.00 C ATOM 46 CE1 HIS A 4 -0.899 0.563 -5.172 1.00 0.00 C ATOM 47 NE2 HIS A 4 -0.067 1.471 -4.667 1.00 0.00 N ATOM 0 H HIS A 4 0.068 -0.758 -0.007 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.039 1.867 -0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.678 -0.963 -1.529 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.879 0.303 -1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.256 2.042 -2.560 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.997 0.340 -6.224 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.579 2.070 -5.181 1.00 0.00 H new ATOM 55 N ARG A 5 -2.984 1.846 0.838 1.00 0.00 N ATOM 56 CA ARG A 5 -3.934 1.982 1.943 1.00 0.00 C ATOM 57 C ARG A 5 -5.333 1.592 1.485 1.00 0.00 C ATOM 58 O ARG A 5 -6.349 2.031 2.045 1.00 0.00 O ATOM 59 CB ARG A 5 -3.929 3.411 2.492 1.00 0.00 C ATOM 60 CG ARG A 5 -2.583 3.859 3.024 1.00 0.00 C ATOM 61 CD ARG A 5 -2.631 5.265 3.584 1.00 0.00 C ATOM 62 NE ARG A 5 -1.295 5.736 3.972 1.00 0.00 N ATOM 63 CZ ARG A 5 -1.014 6.945 4.475 1.00 0.00 C ATOM 64 NH1 ARG A 5 -1.992 7.809 4.743 1.00 0.00 N ATOM 65 NH2 ARG A 5 0.251 7.283 4.715 1.00 0.00 N ATOM 0 H ARG A 5 -3.011 2.616 0.170 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.628 1.310 2.745 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.242 4.094 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.667 3.486 3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.254 3.170 3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.844 3.813 2.224 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.054 5.940 2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.293 5.290 4.450 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.517 5.089 3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.963 7.552 4.565 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.770 8.728 5.126 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.002 6.622 4.516 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.469 8.203 5.098 1.00 0.00 H new ATOM 79 N SER A 6 -5.377 0.789 0.470 1.00 0.00 N ATOM 80 CA SER A 6 -6.583 0.222 -0.043 1.00 0.00 C ATOM 81 C SER A 6 -6.845 -1.106 0.687 1.00 0.00 C ATOM 82 O SER A 6 -6.194 -1.381 1.704 1.00 0.00 O ATOM 83 CB SER A 6 -6.390 0.043 -1.539 1.00 0.00 C ATOM 84 OG SER A 6 -5.030 -0.288 -1.817 1.00 0.00 O ATOM 0 H SER A 6 -4.544 0.500 -0.043 1.00 0.00 H new ATOM 0 HA SER A 6 -7.454 0.857 0.121 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.048 -0.744 -1.908 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.665 0.959 -2.062 1.00 0.00 H new ATOM 0 HG SER A 6 -4.912 -0.404 -2.783 1.00 0.00 H new ATOM 90 N TYR A 7 -7.780 -1.902 0.234 1.00 0.00 N ATOM 91 CA TYR A 7 -8.037 -3.161 0.897 1.00 0.00 C ATOM 92 C TYR A 7 -8.101 -4.296 -0.112 1.00 0.00 C ATOM 93 O TYR A 7 -8.867 -4.227 -1.083 1.00 0.00 O ATOM 94 CB TYR A 7 -9.313 -3.101 1.743 1.00 0.00 C ATOM 95 CG TYR A 7 -9.612 -4.378 2.505 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.541 -5.294 2.037 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.963 -4.661 3.689 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.814 -6.445 2.733 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.227 -5.813 4.388 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.149 -6.700 3.909 1.00 0.00 C ATOM 101 OH TYR A 7 -10.429 -7.837 4.617 1.00 0.00 O ATOM 0 H TYR A 7 -8.368 -1.709 -0.577 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.207 -3.355 1.576 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.227 -2.279 2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.157 -2.873 1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -11.059 -5.099 1.109 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.234 -3.963 4.073 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.546 -7.146 2.359 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.708 -6.017 5.313 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.872 -7.866 5.422 1.00 0.00 H new ATOM 111 N PRO A 8 -7.310 -5.366 0.091 1.00 0.00 N ATOM 112 CA PRO A 8 -6.382 -5.494 1.228 1.00 0.00 C ATOM 113 C PRO A 8 -5.154 -4.594 1.064 1.00 0.00 C ATOM 114 O PRO A 8 -4.700 -4.353 -0.074 1.00 0.00 O ATOM 115 CB PRO A 8 -5.958 -6.975 1.180 1.00 0.00 C ATOM 116 CG PRO A 8 -6.890 -7.615 0.213 1.00 0.00 C ATOM 117 CD PRO A 8 -7.271 -6.545 -0.754 1.00 0.00 C ATOM 0 HA PRO A 8 -6.845 -5.198 2.169 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.922 -7.078 0.856 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.032 -7.438 2.164 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.411 -8.451 -0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.768 -8.013 0.721 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.542 -6.445 -1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.236 -6.743 -1.221 1.00 0.00 H new ATOM 125 N PRO A 9 -4.630 -4.054 2.173 1.00 0.00 N ATOM 126 CA PRO A 9 -3.462 -3.198 2.138 1.00 0.00 C ATOM 127 C PRO A 9 -2.198 -3.996 1.858 1.00 0.00 C ATOM 128 O PRO A 9 -1.622 -4.631 2.750 1.00 0.00 O ATOM 129 CB PRO A 9 -3.421 -2.560 3.530 1.00 0.00 C ATOM 130 CG PRO A 9 -4.139 -3.520 4.416 1.00 0.00 C ATOM 131 CD PRO A 9 -5.145 -4.231 3.551 1.00 0.00 C ATOM 0 HA PRO A 9 -3.517 -2.455 1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.395 -2.407 3.864 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.906 -1.584 3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.443 -4.229 4.864 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.633 -2.997 5.235 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.222 -5.286 3.815 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.140 -3.801 3.662 1.00 0.00 H new ATOM 139 N GLU A 10 -1.829 -4.043 0.614 1.00 0.00 N ATOM 140 CA GLU A 10 -0.642 -4.736 0.219 1.00 0.00 C ATOM 141 C GLU A 10 0.534 -3.789 0.219 1.00 0.00 C ATOM 142 O GLU A 10 0.377 -2.572 -0.023 1.00 0.00 O ATOM 143 CB GLU A 10 -0.837 -5.446 -1.132 1.00 0.00 C ATOM 144 CG GLU A 10 -1.294 -4.563 -2.281 1.00 0.00 C ATOM 145 CD GLU A 10 -1.656 -5.378 -3.498 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.780 -5.922 -3.541 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.838 -5.509 -4.440 1.00 0.00 O ATOM 0 H GLU A 10 -2.340 -3.604 -0.152 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.427 -5.520 0.945 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.105 -5.918 -1.413 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.567 -6.245 -1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.156 -3.974 -1.967 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.502 -3.859 -2.536 1.00 0.00 H new ATOM 154 N CYS A 11 1.680 -4.304 0.538 1.00 0.00 N ATOM 155 CA CYS A 11 2.862 -3.514 0.604 1.00 0.00 C ATOM 156 C CYS A 11 3.989 -4.263 -0.067 1.00 0.00 C ATOM 157 O CYS A 11 3.981 -5.500 -0.117 1.00 0.00 O ATOM 158 CB CYS A 11 3.205 -3.169 2.058 1.00 0.00 C ATOM 159 SG CYS A 11 4.576 -1.981 2.238 1.00 0.00 S ATOM 0 H CYS A 11 1.819 -5.290 0.761 1.00 0.00 H new ATOM 0 HA CYS A 11 2.703 -2.571 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.318 -2.760 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.462 -4.087 2.587 1.00 0.00 H new ATOM 164 N TRP A 12 4.930 -3.531 -0.596 1.00 0.00 N ATOM 165 CA TRP A 12 6.023 -4.099 -1.338 1.00 0.00 C ATOM 166 C TRP A 12 7.309 -3.824 -0.594 1.00 0.00 C ATOM 167 O TRP A 12 7.373 -2.854 0.186 1.00 0.00 O ATOM 168 CB TRP A 12 6.076 -3.489 -2.759 1.00 0.00 C ATOM 169 CG TRP A 12 4.835 -3.740 -3.560 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.644 -4.711 -4.500 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.600 -3.018 -3.474 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.365 -4.633 -4.999 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.708 -3.604 -4.377 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.167 -1.930 -2.709 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.412 -3.143 -4.535 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.886 -1.480 -2.870 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.022 -2.088 -3.776 1.00 0.00 C ATOM 0 H TRP A 12 4.961 -2.514 -0.524 1.00 0.00 H new ATOM 0 HA TRP A 12 5.884 -5.176 -1.438 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.237 -2.414 -2.679 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.933 -3.901 -3.292 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.387 -5.433 -4.806 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.970 -5.242 -5.715 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.832 -1.454 -2.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.735 -3.607 -5.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.540 -0.640 -2.286 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.015 -1.710 -3.878 1.00 0.00 H new ATOM 188 N PRO A 13 8.371 -4.629 -0.821 1.00 0.00 N ATOM 189 CA PRO A 13 9.666 -4.468 -0.130 1.00 0.00 C ATOM 190 C PRO A 13 10.456 -3.230 -0.595 1.00 0.00 C ATOM 191 O PRO A 13 11.661 -3.142 -0.394 1.00 0.00 O ATOM 192 CB PRO A 13 10.438 -5.753 -0.489 1.00 0.00 C ATOM 193 CG PRO A 13 9.424 -6.669 -1.087 1.00 0.00 C ATOM 194 CD PRO A 13 8.407 -5.787 -1.732 1.00 0.00 C ATOM 0 HA PRO A 13 9.520 -4.320 0.940 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.243 -5.544 -1.194 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.896 -6.197 0.395 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.882 -7.336 -1.817 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.967 -7.298 -0.323 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.700 -5.501 -2.742 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.435 -6.275 -1.808 1.00 0.00 H new ATOM 202 N ASN A 14 9.772 -2.288 -1.208 1.00 0.00 N ATOM 203 CA ASN A 14 10.389 -1.052 -1.641 1.00 0.00 C ATOM 204 C ASN A 14 10.177 0.016 -0.580 1.00 0.00 C ATOM 205 O ASN A 14 10.906 1.006 -0.525 1.00 0.00 O ATOM 206 CB ASN A 14 9.834 -0.575 -3.000 1.00 0.00 C ATOM 207 CG ASN A 14 8.368 -0.142 -2.978 1.00 0.00 C ATOM 208 OD1 ASN A 14 7.554 -0.645 -2.195 1.00 0.00 O ATOM 209 ND2 ASN A 14 8.027 0.781 -3.837 1.00 0.00 N ATOM 0 H ASN A 14 8.777 -2.356 -1.420 1.00 0.00 H new ATOM 0 HA ASN A 14 11.455 -1.234 -1.775 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.440 0.261 -3.351 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.950 -1.380 -3.726 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.062 1.109 -3.877 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.726 1.174 -4.468 1.00 0.00 H new TER 216 ASN A 14