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 Single : A 1 GLY N :NH3+ 148:sc= -0.641 (180deg=-1.18) USER MOD Single : A 4 HIS : no HD1:sc= -3.2! C(o=-3.2!,f=-2.3!) USER MOD Single : A 6 SER OG : rot 85:sc= 0.608 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00499 X(o=-0.005,f=-0.005) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.287 -0.488 0.266 1.00 0.00 N ATOM 2 CA GLY A 1 8.808 0.312 1.364 1.00 0.00 C ATOM 3 C GLY A 1 7.679 1.171 0.909 1.00 0.00 C ATOM 4 O GLY A 1 7.631 2.370 1.189 1.00 0.00 O ATOM 0 H2 GLY A 1 10.309 -0.649 0.373 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.480 -0.333 2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.615 0.933 1.753 1.00 0.00 H new ATOM 8 N PHE A 2 6.791 0.575 0.170 1.00 0.00 N ATOM 9 CA PHE A 2 5.672 1.277 -0.387 1.00 0.00 C ATOM 10 C PHE A 2 4.422 0.489 -0.074 1.00 0.00 C ATOM 11 O PHE A 2 4.414 -0.732 -0.238 1.00 0.00 O ATOM 12 CB PHE A 2 5.852 1.421 -1.909 1.00 0.00 C ATOM 13 CG PHE A 2 4.815 2.285 -2.564 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.640 1.747 -3.045 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.019 3.640 -2.684 1.00 0.00 C ATOM 16 CE1 PHE A 2 2.691 2.549 -3.625 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.070 4.447 -3.269 1.00 0.00 C ATOM 18 CZ PHE A 2 2.903 3.903 -3.740 1.00 0.00 C ATOM 0 H PHE A 2 6.822 -0.417 -0.065 1.00 0.00 H new ATOM 0 HA PHE A 2 5.596 2.277 0.041 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.839 1.838 -2.111 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.826 0.431 -2.364 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.466 0.684 -2.964 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.935 4.076 -2.315 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.773 2.115 -3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.245 5.509 -3.357 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.155 4.533 -4.198 1.00 0.00 H new ATOM 28 N CYS A 3 3.398 1.155 0.385 1.00 0.00 N ATOM 29 CA CYS A 3 2.154 0.509 0.733 1.00 0.00 C ATOM 30 C CYS A 3 0.996 1.341 0.224 1.00 0.00 C ATOM 31 O CYS A 3 1.127 2.553 0.055 1.00 0.00 O ATOM 32 CB CYS A 3 2.022 0.385 2.259 1.00 0.00 C ATOM 33 SG CYS A 3 3.386 -0.492 3.106 1.00 0.00 S ATOM 0 H CYS A 3 3.399 2.165 0.530 1.00 0.00 H new ATOM 0 HA CYS A 3 2.143 -0.483 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.942 1.387 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.088 -0.131 2.484 1.00 0.00 H new ATOM 38 N HIS A 4 -0.110 0.702 -0.049 1.00 0.00 N ATOM 39 CA HIS A 4 -1.334 1.404 -0.381 1.00 0.00 C ATOM 40 C HIS A 4 -2.319 1.121 0.702 1.00 0.00 C ATOM 41 O HIS A 4 -2.305 0.034 1.272 1.00 0.00 O ATOM 42 CB HIS A 4 -1.951 0.971 -1.730 1.00 0.00 C ATOM 43 CG HIS A 4 -1.222 1.407 -2.965 1.00 0.00 C ATOM 44 ND1 HIS A 4 -1.279 2.684 -3.486 1.00 0.00 N ATOM 45 CD2 HIS A 4 -0.448 0.700 -3.809 1.00 0.00 C ATOM 46 CE1 HIS A 4 -0.558 2.706 -4.606 1.00 0.00 C ATOM 47 NE2 HIS A 4 -0.027 1.517 -4.850 1.00 0.00 N ATOM 0 H HIS A 4 -0.195 -0.314 -0.049 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.095 2.463 -0.472 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.021 -0.117 -1.740 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.969 1.357 -1.780 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.193 -0.343 -3.694 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.424 3.576 -5.231 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.567 1.256 -5.637 1.00 0.00 H new ATOM 55 N ARG A 5 -3.174 2.062 0.990 1.00 0.00 N ATOM 56 CA ARG A 5 -4.197 1.868 1.997 1.00 0.00 C ATOM 57 C ARG A 5 -5.451 1.354 1.319 1.00 0.00 C ATOM 58 O ARG A 5 -6.554 1.900 1.462 1.00 0.00 O ATOM 59 CB ARG A 5 -4.477 3.158 2.771 1.00 0.00 C ATOM 60 CG ARG A 5 -3.273 3.722 3.526 1.00 0.00 C ATOM 61 CD ARG A 5 -2.619 2.669 4.418 1.00 0.00 C ATOM 62 NE ARG A 5 -3.571 2.045 5.340 1.00 0.00 N ATOM 63 CZ ARG A 5 -3.442 0.811 5.839 1.00 0.00 C ATOM 64 NH1 ARG A 5 -2.332 0.109 5.612 1.00 0.00 N ATOM 65 NH2 ARG A 5 -4.404 0.302 6.589 1.00 0.00 N ATOM 0 H ARG A 5 -3.188 2.979 0.543 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.848 1.137 2.727 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.838 3.914 2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.281 2.972 3.483 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.541 4.099 2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.590 4.568 4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.165 1.899 3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.814 3.131 4.990 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.387 2.588 5.620 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.578 0.513 5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.237 -0.832 5.994 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.241 0.850 6.786 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.309 -0.639 6.971 1.00 0.00 H new ATOM 79 N SER A 6 -5.262 0.316 0.578 1.00 0.00 N ATOM 80 CA SER A 6 -6.277 -0.312 -0.184 1.00 0.00 C ATOM 81 C SER A 6 -6.982 -1.376 0.659 1.00 0.00 C ATOM 82 O SER A 6 -6.829 -1.408 1.891 1.00 0.00 O ATOM 83 CB SER A 6 -5.587 -0.921 -1.393 1.00 0.00 C ATOM 84 OG SER A 6 -4.409 -1.628 -0.986 1.00 0.00 O ATOM 0 H SER A 6 -4.352 -0.136 0.485 1.00 0.00 H new ATOM 0 HA SER A 6 -7.045 0.394 -0.501 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.268 -1.600 -1.906 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.323 -0.137 -2.103 1.00 0.00 H new ATOM 0 HG SER A 6 -4.650 -2.539 -0.718 1.00 0.00 H new ATOM 90 N TYR A 7 -7.761 -2.210 0.026 1.00 0.00 N ATOM 91 CA TYR A 7 -8.401 -3.294 0.700 1.00 0.00 C ATOM 92 C TYR A 7 -8.267 -4.559 -0.149 1.00 0.00 C ATOM 93 O TYR A 7 -8.931 -4.682 -1.171 1.00 0.00 O ATOM 94 CB TYR A 7 -9.874 -2.959 0.965 1.00 0.00 C ATOM 95 CG TYR A 7 -10.607 -3.995 1.779 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.240 -4.242 3.087 1.00 0.00 C ATOM 97 CD2 TYR A 7 -11.670 -4.713 1.247 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.904 -5.167 3.846 1.00 0.00 C ATOM 99 CE2 TYR A 7 -12.343 -5.650 2.006 1.00 0.00 C ATOM 100 CZ TYR A 7 -11.952 -5.871 3.308 1.00 0.00 C ATOM 101 OH TYR A 7 -12.619 -6.788 4.082 1.00 0.00 O ATOM 0 H TYR A 7 -7.967 -2.153 -0.971 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.922 -3.464 1.664 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.930 -2.001 1.482 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.384 -2.836 0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.414 -3.696 3.519 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.974 -4.536 0.226 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.603 -5.343 4.868 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.168 -6.204 1.583 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.335 -7.201 3.556 1.00 0.00 H new ATOM 111 N PRO A 8 -7.363 -5.495 0.214 1.00 0.00 N ATOM 112 CA PRO A 8 -6.479 -5.379 1.380 1.00 0.00 C ATOM 113 C PRO A 8 -5.300 -4.434 1.112 1.00 0.00 C ATOM 114 O PRO A 8 -4.893 -4.244 -0.049 1.00 0.00 O ATOM 115 CB PRO A 8 -5.949 -6.815 1.581 1.00 0.00 C ATOM 116 CG PRO A 8 -6.660 -7.661 0.578 1.00 0.00 C ATOM 117 CD PRO A 8 -7.126 -6.742 -0.500 1.00 0.00 C ATOM 0 HA PRO A 8 -7.004 -4.973 2.245 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.870 -6.857 1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.144 -7.165 2.595 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.996 -8.425 0.175 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.502 -8.180 1.036 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.376 -6.623 -1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.032 -7.110 -0.981 1.00 0.00 H new ATOM 125 N PRO A 9 -4.772 -3.794 2.154 1.00 0.00 N ATOM 126 CA PRO A 9 -3.624 -2.915 2.022 1.00 0.00 C ATOM 127 C PRO A 9 -2.328 -3.728 1.929 1.00 0.00 C ATOM 128 O PRO A 9 -1.947 -4.441 2.870 1.00 0.00 O ATOM 129 CB PRO A 9 -3.674 -2.080 3.304 1.00 0.00 C ATOM 130 CG PRO A 9 -4.330 -2.958 4.316 1.00 0.00 C ATOM 131 CD PRO A 9 -5.264 -3.862 3.555 1.00 0.00 C ATOM 0 HA PRO A 9 -3.647 -2.302 1.121 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.673 -1.789 3.624 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.240 -1.161 3.154 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.589 -3.539 4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.876 -2.364 5.049 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.233 -4.882 3.939 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.297 -3.523 3.632 1.00 0.00 H new ATOM 139 N GLU A 10 -1.699 -3.690 0.790 1.00 0.00 N ATOM 140 CA GLU A 10 -0.487 -4.441 0.597 1.00 0.00 C ATOM 141 C GLU A 10 0.734 -3.537 0.529 1.00 0.00 C ATOM 142 O GLU A 10 0.619 -2.320 0.277 1.00 0.00 O ATOM 143 CB GLU A 10 -0.594 -5.370 -0.605 1.00 0.00 C ATOM 144 CG GLU A 10 -0.864 -4.689 -1.924 1.00 0.00 C ATOM 145 CD GLU A 10 -1.050 -5.686 -3.028 1.00 0.00 C ATOM 146 OE1 GLU A 10 -0.092 -6.401 -3.374 1.00 0.00 O ATOM 147 OE2 GLU A 10 -2.169 -5.791 -3.569 1.00 0.00 O ATOM 0 H GLU A 10 -2.002 -3.149 -0.020 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.350 -5.075 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.334 -5.936 -0.690 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.390 -6.090 -0.417 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.756 -4.068 -1.839 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.035 -4.024 -2.168 1.00 0.00 H new ATOM 154 N CYS A 11 1.880 -4.124 0.765 1.00 0.00 N ATOM 155 CA CYS A 11 3.133 -3.429 0.781 1.00 0.00 C ATOM 156 C CYS A 11 4.133 -4.125 -0.114 1.00 0.00 C ATOM 157 O CYS A 11 4.059 -5.333 -0.325 1.00 0.00 O ATOM 158 CB CYS A 11 3.686 -3.350 2.208 1.00 0.00 C ATOM 159 SG CYS A 11 2.676 -2.370 3.362 1.00 0.00 S ATOM 0 H CYS A 11 1.965 -5.122 0.955 1.00 0.00 H new ATOM 0 HA CYS A 11 2.966 -2.418 0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.784 -4.362 2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.688 -2.923 2.172 1.00 0.00 H new ATOM 164 N TRP A 12 5.035 -3.354 -0.655 1.00 0.00 N ATOM 165 CA TRP A 12 6.094 -3.842 -1.502 1.00 0.00 C ATOM 166 C TRP A 12 7.420 -3.621 -0.798 1.00 0.00 C ATOM 167 O TRP A 12 7.566 -2.615 -0.081 1.00 0.00 O ATOM 168 CB TRP A 12 6.076 -3.131 -2.868 1.00 0.00 C ATOM 169 CG TRP A 12 4.908 -3.510 -3.737 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.920 -4.399 -4.771 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.559 -3.026 -3.647 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.671 -4.482 -5.334 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.820 -3.660 -4.660 1.00 0.00 C ATOM 174 CE3 TRP A 12 2.906 -2.121 -2.810 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.470 -3.420 -4.860 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.569 -1.886 -3.003 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.860 -2.537 -4.023 1.00 0.00 C ATOM 0 H TRP A 12 5.057 -2.344 -0.517 1.00 0.00 H new ATOM 0 HA TRP A 12 5.951 -4.907 -1.687 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.061 -2.053 -2.705 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.000 -3.360 -3.398 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.785 -4.956 -5.099 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.420 -5.067 -6.131 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.445 -1.614 -2.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.923 -3.914 -5.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.054 -1.188 -2.359 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.193 -2.333 -4.147 1.00 0.00 H new ATOM 188 N PRO A 13 8.404 -4.542 -0.983 1.00 0.00 N ATOM 189 CA PRO A 13 9.739 -4.507 -0.315 1.00 0.00 C ATOM 190 C PRO A 13 10.484 -3.170 -0.423 1.00 0.00 C ATOM 191 O PRO A 13 11.353 -2.866 0.401 1.00 0.00 O ATOM 192 CB PRO A 13 10.518 -5.595 -1.037 1.00 0.00 C ATOM 193 CG PRO A 13 9.482 -6.560 -1.472 1.00 0.00 C ATOM 194 CD PRO A 13 8.286 -5.742 -1.848 1.00 0.00 C ATOM 0 HA PRO A 13 9.627 -4.650 0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.069 -5.192 -1.887 1.00 0.00 H new ATOM 0 HB3 PRO A 13 11.248 -6.065 -0.378 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.831 -7.152 -2.318 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.240 -7.259 -0.672 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.296 -5.478 -2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.357 -6.281 -1.663 1.00 0.00 H new ATOM 202 N ASN A 14 10.144 -2.377 -1.428 1.00 0.00 N ATOM 203 CA ASN A 14 10.727 -1.039 -1.611 1.00 0.00 C ATOM 204 C ASN A 14 10.318 -0.105 -0.453 1.00 0.00 C ATOM 205 O ASN A 14 10.948 0.915 -0.201 1.00 0.00 O ATOM 206 CB ASN A 14 10.296 -0.456 -2.983 1.00 0.00 C ATOM 207 CG ASN A 14 10.808 0.958 -3.261 1.00 0.00 C ATOM 208 OD1 ASN A 14 11.927 1.147 -3.744 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.984 1.952 -3.014 1.00 0.00 N ATOM 0 H ASN A 14 9.461 -2.633 -2.141 1.00 0.00 H new ATOM 0 HA ASN A 14 11.814 -1.122 -1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.650 -1.119 -3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.207 -0.451 -3.036 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.264 2.910 -3.222 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.065 1.765 -2.614 1.00 0.00 H new