USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.478 X(o=-0.48,f=-0.014) USER MOD Single : A 6 SER OG : rot 59:sc= 1.06 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.13! K(o=-2.1!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.588 -0.268 0.307 1.00 0.00 N ATOM 2 CA GLY A 1 9.231 0.773 1.240 1.00 0.00 C ATOM 3 C GLY A 1 8.015 1.525 0.776 1.00 0.00 C ATOM 4 O GLY A 1 8.008 2.763 0.756 1.00 0.00 O ATOM 0 H2 GLY A 1 10.430 -0.770 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.040 0.336 2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.067 1.463 1.356 1.00 0.00 H new ATOM 8 N PHE A 2 6.995 0.797 0.398 1.00 0.00 N ATOM 9 CA PHE A 2 5.793 1.398 -0.121 1.00 0.00 C ATOM 10 C PHE A 2 4.575 0.553 0.219 1.00 0.00 C ATOM 11 O PHE A 2 4.547 -0.656 -0.056 1.00 0.00 O ATOM 12 CB PHE A 2 5.920 1.590 -1.646 1.00 0.00 C ATOM 13 CG PHE A 2 4.701 2.175 -2.314 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.351 3.499 -2.125 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.919 1.397 -3.144 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.238 4.029 -2.747 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.808 1.921 -3.765 1.00 0.00 C ATOM 18 CZ PHE A 2 2.464 3.235 -3.567 1.00 0.00 C ATOM 0 H PHE A 2 6.974 -0.222 0.441 1.00 0.00 H new ATOM 0 HA PHE A 2 5.660 2.374 0.345 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.773 2.238 -1.847 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.139 0.625 -2.102 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.954 4.125 -1.484 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.183 0.363 -3.308 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.974 5.065 -2.591 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.206 1.297 -4.409 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.590 3.646 -4.052 1.00 0.00 H new ATOM 28 N CYS A 3 3.598 1.176 0.830 1.00 0.00 N ATOM 29 CA CYS A 3 2.350 0.528 1.157 1.00 0.00 C ATOM 30 C CYS A 3 1.194 1.324 0.572 1.00 0.00 C ATOM 31 O CYS A 3 1.239 2.566 0.531 1.00 0.00 O ATOM 32 CB CYS A 3 2.179 0.372 2.679 1.00 0.00 C ATOM 33 SG CYS A 3 3.426 -0.697 3.490 1.00 0.00 S ATOM 0 H CYS A 3 3.646 2.154 1.117 1.00 0.00 H new ATOM 0 HA CYS A 3 2.358 -0.472 0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.216 1.360 3.137 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.188 -0.035 2.879 1.00 0.00 H new ATOM 38 N HIS A 4 0.194 0.629 0.096 1.00 0.00 N ATOM 39 CA HIS A 4 -0.983 1.244 -0.486 1.00 0.00 C ATOM 40 C HIS A 4 -2.161 0.875 0.392 1.00 0.00 C ATOM 41 O HIS A 4 -2.416 -0.320 0.632 1.00 0.00 O ATOM 42 CB HIS A 4 -1.198 0.698 -1.920 1.00 0.00 C ATOM 43 CG HIS A 4 -2.274 1.365 -2.754 1.00 0.00 C ATOM 44 ND1 HIS A 4 -2.084 1.742 -4.063 1.00 0.00 N ATOM 45 CD2 HIS A 4 -3.570 1.663 -2.472 1.00 0.00 C ATOM 46 CE1 HIS A 4 -3.224 2.243 -4.532 1.00 0.00 C ATOM 47 NE2 HIS A 4 -4.171 2.220 -3.602 1.00 0.00 N ATOM 0 H HIS A 4 0.168 -0.391 0.099 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.872 2.327 -0.545 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.254 0.778 -2.458 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.435 -0.363 -1.847 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.058 1.495 -1.523 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.361 2.618 -5.535 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.135 2.542 -3.694 1.00 0.00 H new ATOM 55 N ARG A 5 -2.854 1.862 0.894 1.00 0.00 N ATOM 56 CA ARG A 5 -3.997 1.607 1.716 1.00 0.00 C ATOM 57 C ARG A 5 -5.236 1.346 0.847 1.00 0.00 C ATOM 58 O ARG A 5 -5.956 2.254 0.410 1.00 0.00 O ATOM 59 CB ARG A 5 -4.205 2.698 2.796 1.00 0.00 C ATOM 60 CG ARG A 5 -4.417 4.099 2.264 1.00 0.00 C ATOM 61 CD ARG A 5 -4.600 5.101 3.382 1.00 0.00 C ATOM 62 NE ARG A 5 -4.934 6.427 2.860 1.00 0.00 N ATOM 63 CZ ARG A 5 -4.715 7.590 3.490 1.00 0.00 C ATOM 64 NH1 ARG A 5 -4.130 7.610 4.679 1.00 0.00 N ATOM 65 NH2 ARG A 5 -5.088 8.727 2.920 1.00 0.00 N ATOM 0 H ARG A 5 -2.644 2.849 0.746 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.815 0.694 2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.066 2.424 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.337 2.704 3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.563 4.389 1.652 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.293 4.113 1.616 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.391 4.762 4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.686 5.160 3.973 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.370 6.470 1.939 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.843 6.737 5.121 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.967 8.499 5.152 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.540 8.715 2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.923 9.614 3.396 1.00 0.00 H new ATOM 79 N SER A 6 -5.387 0.106 0.515 1.00 0.00 N ATOM 80 CA SER A 6 -6.479 -0.388 -0.262 1.00 0.00 C ATOM 81 C SER A 6 -7.132 -1.510 0.525 1.00 0.00 C ATOM 82 O SER A 6 -6.917 -1.615 1.739 1.00 0.00 O ATOM 83 CB SER A 6 -5.914 -0.904 -1.599 1.00 0.00 C ATOM 84 OG SER A 6 -4.774 -1.761 -1.392 1.00 0.00 O ATOM 0 H SER A 6 -4.726 -0.621 0.788 1.00 0.00 H new ATOM 0 HA SER A 6 -7.221 0.383 -0.468 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.689 -1.450 -2.137 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.627 -0.059 -2.225 1.00 0.00 H new ATOM 0 HG SER A 6 -5.034 -2.522 -0.832 1.00 0.00 H new ATOM 90 N TYR A 7 -7.929 -2.316 -0.116 1.00 0.00 N ATOM 91 CA TYR A 7 -8.431 -3.496 0.521 1.00 0.00 C ATOM 92 C TYR A 7 -8.047 -4.720 -0.315 1.00 0.00 C ATOM 93 O TYR A 7 -8.529 -4.878 -1.444 1.00 0.00 O ATOM 94 CB TYR A 7 -9.952 -3.442 0.753 1.00 0.00 C ATOM 95 CG TYR A 7 -10.477 -4.706 1.407 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.304 -4.932 2.764 1.00 0.00 C ATOM 97 CD2 TYR A 7 -11.114 -5.685 0.661 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.748 -6.096 3.353 1.00 0.00 C ATOM 99 CE2 TYR A 7 -11.567 -6.843 1.240 1.00 0.00 C ATOM 100 CZ TYR A 7 -11.379 -7.050 2.585 1.00 0.00 C ATOM 101 OH TYR A 7 -11.812 -8.217 3.164 1.00 0.00 O ATOM 0 H TYR A 7 -8.244 -2.177 -1.076 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.976 -3.566 1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -10.192 -2.584 1.381 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.458 -3.291 -0.200 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.813 -4.184 3.369 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.257 -5.533 -0.399 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.602 -6.259 4.411 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.069 -7.589 0.641 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.237 -8.781 2.485 1.00 0.00 H new ATOM 111 N PRO A 8 -7.133 -5.567 0.180 1.00 0.00 N ATOM 112 CA PRO A 8 -6.438 -5.362 1.458 1.00 0.00 C ATOM 113 C PRO A 8 -5.277 -4.355 1.307 1.00 0.00 C ATOM 114 O PRO A 8 -4.868 -4.039 0.175 1.00 0.00 O ATOM 115 CB PRO A 8 -5.880 -6.762 1.765 1.00 0.00 C ATOM 116 CG PRO A 8 -5.643 -7.370 0.428 1.00 0.00 C ATOM 117 CD PRO A 8 -6.709 -6.819 -0.481 1.00 0.00 C ATOM 0 HA PRO A 8 -7.087 -4.959 2.235 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.958 -6.704 2.344 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.586 -7.351 2.350 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.649 -7.120 0.058 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.700 -8.457 0.480 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.321 -6.630 -1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.541 -7.515 -0.588 1.00 0.00 H new ATOM 125 N PRO A 9 -4.807 -3.757 2.411 1.00 0.00 N ATOM 126 CA PRO A 9 -3.620 -2.898 2.388 1.00 0.00 C ATOM 127 C PRO A 9 -2.391 -3.719 1.995 1.00 0.00 C ATOM 128 O PRO A 9 -1.993 -4.645 2.711 1.00 0.00 O ATOM 129 CB PRO A 9 -3.485 -2.402 3.837 1.00 0.00 C ATOM 130 CG PRO A 9 -4.822 -2.629 4.453 1.00 0.00 C ATOM 131 CD PRO A 9 -5.417 -3.816 3.749 1.00 0.00 C ATOM 0 HA PRO A 9 -3.703 -2.080 1.672 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.708 -2.950 4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.211 -1.348 3.868 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.730 -2.818 5.523 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.457 -1.751 4.338 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.177 -4.749 4.260 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.504 -3.751 3.699 1.00 0.00 H new ATOM 139 N GLU A 10 -1.820 -3.408 0.861 1.00 0.00 N ATOM 140 CA GLU A 10 -0.696 -4.160 0.358 1.00 0.00 C ATOM 141 C GLU A 10 0.578 -3.367 0.489 1.00 0.00 C ATOM 142 O GLU A 10 0.573 -2.138 0.340 1.00 0.00 O ATOM 143 CB GLU A 10 -0.908 -4.548 -1.110 1.00 0.00 C ATOM 144 CG GLU A 10 -2.156 -5.370 -1.365 1.00 0.00 C ATOM 145 CD GLU A 10 -2.269 -5.825 -2.794 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.815 -5.085 -3.634 1.00 0.00 O ATOM 147 OE2 GLU A 10 -1.838 -6.959 -3.108 1.00 0.00 O ATOM 0 H GLU A 10 -2.115 -2.635 0.264 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.614 -5.068 0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.957 -3.639 -1.710 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.040 -5.111 -1.454 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.153 -6.241 -0.710 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.035 -4.779 -1.105 1.00 0.00 H new ATOM 154 N CYS A 11 1.643 -4.043 0.800 1.00 0.00 N ATOM 155 CA CYS A 11 2.942 -3.434 0.866 1.00 0.00 C ATOM 156 C CYS A 11 3.881 -4.131 -0.089 1.00 0.00 C ATOM 157 O CYS A 11 3.711 -5.329 -0.389 1.00 0.00 O ATOM 158 CB CYS A 11 3.508 -3.476 2.277 1.00 0.00 C ATOM 159 SG CYS A 11 2.557 -2.536 3.514 1.00 0.00 S ATOM 0 H CYS A 11 1.637 -5.040 1.017 1.00 0.00 H new ATOM 0 HA CYS A 11 2.839 -2.387 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.566 -4.516 2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.528 -3.091 2.255 1.00 0.00 H new ATOM 164 N TRP A 12 4.806 -3.385 -0.615 1.00 0.00 N ATOM 165 CA TRP A 12 5.818 -3.892 -1.502 1.00 0.00 C ATOM 166 C TRP A 12 7.151 -3.681 -0.829 1.00 0.00 C ATOM 167 O TRP A 12 7.334 -2.649 -0.187 1.00 0.00 O ATOM 168 CB TRP A 12 5.779 -3.149 -2.852 1.00 0.00 C ATOM 169 CG TRP A 12 4.520 -3.381 -3.642 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.354 -4.262 -4.666 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.250 -2.735 -3.467 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.067 -4.200 -5.140 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.372 -3.273 -4.424 1.00 0.00 C ATOM 174 CE3 TRP A 12 2.776 -1.760 -2.601 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.052 -2.865 -4.535 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.468 -1.359 -2.709 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.617 -1.910 -3.672 1.00 0.00 C ATOM 0 H TRP A 12 4.882 -2.384 -0.437 1.00 0.00 H new ATOM 0 HA TRP A 12 5.650 -4.950 -1.705 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.890 -2.080 -2.670 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.634 -3.461 -3.451 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.123 -4.915 -5.050 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.691 -4.759 -5.906 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.425 -1.325 -1.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.394 -3.290 -5.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.089 -0.603 -2.037 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.406 -1.570 -3.731 1.00 0.00 H new ATOM 188 N PRO A 13 8.114 -4.619 -0.982 1.00 0.00 N ATOM 189 CA PRO A 13 9.453 -4.557 -0.315 1.00 0.00 C ATOM 190 C PRO A 13 10.365 -3.451 -0.896 1.00 0.00 C ATOM 191 O PRO A 13 11.567 -3.624 -1.048 1.00 0.00 O ATOM 192 CB PRO A 13 10.040 -5.939 -0.628 1.00 0.00 C ATOM 193 CG PRO A 13 9.398 -6.328 -1.910 1.00 0.00 C ATOM 194 CD PRO A 13 7.990 -5.831 -1.817 1.00 0.00 C ATOM 0 HA PRO A 13 9.372 -4.322 0.746 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.125 -5.898 -0.723 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.816 -6.655 0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.916 -5.883 -2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.425 -7.409 -2.051 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.578 -5.602 -2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.332 -6.570 -1.359 1.00 0.00 H new ATOM 202 N ASN A 14 9.773 -2.337 -1.205 1.00 0.00 N ATOM 203 CA ASN A 14 10.451 -1.170 -1.748 1.00 0.00 C ATOM 204 C ASN A 14 10.178 0.013 -0.845 1.00 0.00 C ATOM 205 O ASN A 14 10.504 1.149 -1.171 1.00 0.00 O ATOM 206 CB ASN A 14 9.942 -0.855 -3.171 1.00 0.00 C ATOM 207 CG ASN A 14 10.512 -1.734 -4.293 1.00 0.00 C ATOM 208 OD1 ASN A 14 10.562 -1.311 -5.440 1.00 0.00 O ATOM 209 ND2 ASN A 14 10.985 -2.918 -3.983 1.00 0.00 N ATOM 0 H ASN A 14 8.770 -2.198 -1.087 1.00 0.00 H new ATOM 0 HA ASN A 14 11.521 -1.371 -1.801 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.856 -0.949 -3.177 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.173 0.186 -3.397 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.404 -3.505 -4.704 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.933 -3.252 -3.021 1.00 0.00 H new TER 216 ASN A 14