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+ 160:sc= -0.362 (180deg=-0.526) USER MOD Single : A 4 HIS : no HD1:sc= -1.23 X(o=-1.2,f=-1.3) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0535 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.2 K(o=-0.2,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.981 -0.706 0.699 1.00 0.00 N ATOM 2 CA GLY A 1 8.386 0.037 1.786 1.00 0.00 C ATOM 3 C GLY A 1 7.205 0.865 1.354 1.00 0.00 C ATOM 4 O GLY A 1 6.758 1.740 2.085 1.00 0.00 O ATOM 0 H2 GLY A 1 9.952 -0.976 0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.071 -0.658 2.564 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.139 0.690 2.228 1.00 0.00 H new ATOM 8 N PHE A 2 6.694 0.590 0.182 1.00 0.00 N ATOM 9 CA PHE A 2 5.562 1.326 -0.327 1.00 0.00 C ATOM 10 C PHE A 2 4.321 0.501 -0.099 1.00 0.00 C ATOM 11 O PHE A 2 4.334 -0.709 -0.343 1.00 0.00 O ATOM 12 CB PHE A 2 5.735 1.630 -1.825 1.00 0.00 C ATOM 13 CG PHE A 2 4.681 2.552 -2.395 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.873 3.921 -2.387 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.504 2.055 -2.932 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.920 4.774 -2.899 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.548 2.906 -3.444 1.00 0.00 C ATOM 18 CZ PHE A 2 2.756 4.267 -3.429 1.00 0.00 C ATOM 0 H PHE A 2 7.043 -0.139 -0.440 1.00 0.00 H new ATOM 0 HA PHE A 2 5.480 2.280 0.194 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.717 2.077 -1.983 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.719 0.691 -2.379 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.784 4.328 -1.973 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.334 0.989 -2.950 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.087 5.841 -2.884 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.635 2.505 -3.857 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.008 4.934 -3.832 1.00 0.00 H new ATOM 28 N CYS A 3 3.274 1.121 0.364 1.00 0.00 N ATOM 29 CA CYS A 3 2.046 0.428 0.629 1.00 0.00 C ATOM 30 C CYS A 3 0.881 1.203 0.058 1.00 0.00 C ATOM 31 O CYS A 3 0.991 2.403 -0.193 1.00 0.00 O ATOM 32 CB CYS A 3 1.842 0.241 2.144 1.00 0.00 C ATOM 33 SG CYS A 3 3.166 -0.691 2.999 1.00 0.00 S ATOM 0 H CYS A 3 3.247 2.120 0.568 1.00 0.00 H new ATOM 0 HA CYS A 3 2.099 -0.553 0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.755 1.224 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.895 -0.273 2.306 1.00 0.00 H new ATOM 38 N HIS A 4 -0.190 0.512 -0.216 1.00 0.00 N ATOM 39 CA HIS A 4 -1.434 1.141 -0.596 1.00 0.00 C ATOM 40 C HIS A 4 -2.361 1.129 0.586 1.00 0.00 C ATOM 41 O HIS A 4 -2.237 0.271 1.463 1.00 0.00 O ATOM 42 CB HIS A 4 -2.111 0.451 -1.787 1.00 0.00 C ATOM 43 CG HIS A 4 -1.515 0.748 -3.124 1.00 0.00 C ATOM 44 ND1 HIS A 4 -1.749 -0.015 -4.245 1.00 0.00 N ATOM 45 CD2 HIS A 4 -0.730 1.778 -3.530 1.00 0.00 C ATOM 46 CE1 HIS A 4 -1.115 0.561 -5.277 1.00 0.00 C ATOM 47 NE2 HIS A 4 -0.476 1.656 -4.896 1.00 0.00 N ATOM 0 H HIS A 4 -0.230 -0.507 -0.183 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.209 2.161 -0.908 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.081 -0.627 -1.626 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.162 0.741 -1.804 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.360 2.569 -2.894 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -1.125 0.181 -6.288 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.084 2.279 -5.478 1.00 0.00 H new ATOM 55 N ARG A 5 -3.271 2.064 0.622 1.00 0.00 N ATOM 56 CA ARG A 5 -4.231 2.172 1.704 1.00 0.00 C ATOM 57 C ARG A 5 -5.561 1.541 1.316 1.00 0.00 C ATOM 58 O ARG A 5 -6.608 1.819 1.912 1.00 0.00 O ATOM 59 CB ARG A 5 -4.427 3.631 2.118 1.00 0.00 C ATOM 60 CG ARG A 5 -3.191 4.301 2.715 1.00 0.00 C ATOM 61 CD ARG A 5 -2.627 3.503 3.894 1.00 0.00 C ATOM 62 NE ARG A 5 -3.649 3.176 4.908 1.00 0.00 N ATOM 63 CZ ARG A 5 -3.469 2.332 5.938 1.00 0.00 C ATOM 64 NH1 ARG A 5 -2.263 1.849 6.208 1.00 0.00 N ATOM 65 NH2 ARG A 5 -4.489 2.001 6.709 1.00 0.00 N ATOM 0 H ARG A 5 -3.374 2.779 -0.098 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.833 1.627 2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.746 4.201 1.246 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.237 3.681 2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.426 4.404 1.946 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.447 5.307 3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.183 2.580 3.522 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.827 4.075 4.364 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.561 3.625 4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.465 2.118 5.632 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.134 1.209 6.991 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.415 2.386 6.523 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.351 1.360 7.490 1.00 0.00 H new ATOM 79 N SER A 6 -5.509 0.685 0.340 1.00 0.00 N ATOM 80 CA SER A 6 -6.645 -0.055 -0.109 1.00 0.00 C ATOM 81 C SER A 6 -6.816 -1.309 0.774 1.00 0.00 C ATOM 82 O SER A 6 -6.193 -1.414 1.848 1.00 0.00 O ATOM 83 CB SER A 6 -6.401 -0.410 -1.569 1.00 0.00 C ATOM 84 OG SER A 6 -5.073 -0.901 -1.736 1.00 0.00 O ATOM 0 H SER A 6 -4.654 0.479 -0.177 1.00 0.00 H new ATOM 0 HA SER A 6 -7.567 0.521 -0.030 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.119 -1.163 -1.894 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.554 0.468 -2.196 1.00 0.00 H new ATOM 0 HG SER A 6 -4.924 -1.129 -2.678 1.00 0.00 H new ATOM 90 N TYR A 7 -7.651 -2.230 0.365 1.00 0.00 N ATOM 91 CA TYR A 7 -7.835 -3.447 1.102 1.00 0.00 C ATOM 92 C TYR A 7 -7.664 -4.656 0.180 1.00 0.00 C ATOM 93 O TYR A 7 -8.347 -4.761 -0.844 1.00 0.00 O ATOM 94 CB TYR A 7 -9.203 -3.477 1.807 1.00 0.00 C ATOM 95 CG TYR A 7 -9.449 -4.760 2.573 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.787 -5.020 3.763 1.00 0.00 C ATOM 97 CD2 TYR A 7 -10.327 -5.716 2.096 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.994 -6.194 4.450 1.00 0.00 C ATOM 99 CE2 TYR A 7 -10.542 -6.889 2.777 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.874 -7.126 3.951 1.00 0.00 C ATOM 101 OH TYR A 7 -10.088 -8.301 4.630 1.00 0.00 O ATOM 0 H TYR A 7 -8.216 -2.156 -0.481 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.071 -3.493 1.878 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.270 -2.633 2.493 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.990 -3.348 1.065 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.097 -4.289 4.157 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.854 -5.537 1.170 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.469 -6.382 5.375 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.234 -7.622 2.390 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.739 -8.847 4.142 1.00 0.00 H new ATOM 111 N PRO A 8 -6.719 -5.561 0.489 1.00 0.00 N ATOM 112 CA PRO A 8 -5.809 -5.419 1.634 1.00 0.00 C ATOM 113 C PRO A 8 -4.727 -4.365 1.348 1.00 0.00 C ATOM 114 O PRO A 8 -4.447 -4.068 0.169 1.00 0.00 O ATOM 115 CB PRO A 8 -5.177 -6.816 1.749 1.00 0.00 C ATOM 116 CG PRO A 8 -5.228 -7.365 0.368 1.00 0.00 C ATOM 117 CD PRO A 8 -6.479 -6.815 -0.253 1.00 0.00 C ATOM 0 HA PRO A 8 -6.315 -5.093 2.543 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.152 -6.759 2.115 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.730 -7.445 2.447 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.347 -7.069 -0.202 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.247 -8.455 0.382 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.348 -6.630 -1.319 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.315 -7.507 -0.150 1.00 0.00 H new ATOM 125 N PRO A 9 -4.156 -3.739 2.390 1.00 0.00 N ATOM 126 CA PRO A 9 -3.090 -2.764 2.220 1.00 0.00 C ATOM 127 C PRO A 9 -1.804 -3.443 1.742 1.00 0.00 C ATOM 128 O PRO A 9 -1.006 -3.964 2.543 1.00 0.00 O ATOM 129 CB PRO A 9 -2.911 -2.145 3.614 1.00 0.00 C ATOM 130 CG PRO A 9 -3.465 -3.156 4.562 1.00 0.00 C ATOM 131 CD PRO A 9 -4.531 -3.908 3.810 1.00 0.00 C ATOM 0 HA PRO A 9 -3.327 -2.012 1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.861 -1.942 3.823 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.441 -1.196 3.695 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.684 -3.833 4.908 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.882 -2.672 5.445 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.553 -4.960 4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.523 -3.503 4.012 1.00 0.00 H new ATOM 139 N GLU A 10 -1.667 -3.527 0.440 1.00 0.00 N ATOM 140 CA GLU A 10 -0.545 -4.182 -0.188 1.00 0.00 C ATOM 141 C GLU A 10 0.718 -3.394 -0.034 1.00 0.00 C ATOM 142 O GLU A 10 0.734 -2.182 -0.244 1.00 0.00 O ATOM 143 CB GLU A 10 -0.838 -4.476 -1.658 1.00 0.00 C ATOM 144 CG GLU A 10 -1.882 -5.558 -1.849 1.00 0.00 C ATOM 145 CD GLU A 10 -1.413 -6.882 -1.296 1.00 0.00 C ATOM 146 OE1 GLU A 10 -1.532 -7.121 -0.075 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.890 -7.707 -2.068 1.00 0.00 O ATOM 0 H GLU A 10 -2.340 -3.138 -0.221 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.394 -5.132 0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.177 -3.562 -2.145 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.085 -4.778 -2.153 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.808 -5.263 -1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.107 -5.665 -2.910 1.00 0.00 H new ATOM 154 N CYS A 11 1.754 -4.074 0.359 1.00 0.00 N ATOM 155 CA CYS A 11 3.032 -3.473 0.550 1.00 0.00 C ATOM 156 C CYS A 11 4.060 -4.134 -0.330 1.00 0.00 C ATOM 157 O CYS A 11 4.038 -5.349 -0.536 1.00 0.00 O ATOM 158 CB CYS A 11 3.465 -3.539 2.015 1.00 0.00 C ATOM 159 SG CYS A 11 2.420 -2.572 3.160 1.00 0.00 S ATOM 0 H CYS A 11 1.731 -5.074 0.557 1.00 0.00 H new ATOM 0 HA CYS A 11 2.952 -2.422 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.463 -4.581 2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.492 -3.183 2.093 1.00 0.00 H new ATOM 164 N TRP A 12 4.911 -3.334 -0.876 1.00 0.00 N ATOM 165 CA TRP A 12 5.996 -3.790 -1.690 1.00 0.00 C ATOM 166 C TRP A 12 7.255 -3.721 -0.868 1.00 0.00 C ATOM 167 O TRP A 12 7.343 -2.878 0.030 1.00 0.00 O ATOM 168 CB TRP A 12 6.108 -2.931 -2.966 1.00 0.00 C ATOM 169 CG TRP A 12 4.979 -3.165 -3.921 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.979 -4.016 -4.984 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.676 -2.560 -3.892 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.760 -3.979 -5.616 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.947 -3.094 -4.968 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.061 -1.624 -3.064 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.640 -2.726 -5.233 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.762 -1.262 -3.329 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.068 -1.812 -4.405 1.00 0.00 C ATOM 0 H TRP A 12 4.875 -2.320 -0.769 1.00 0.00 H new ATOM 0 HA TRP A 12 5.828 -4.818 -2.011 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.131 -1.877 -2.689 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.052 -3.150 -3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.815 -4.630 -5.286 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.503 -4.525 -6.438 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.594 -1.191 -2.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 1.096 -3.148 -6.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.271 -0.540 -2.693 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.049 -1.504 -4.586 1.00 0.00 H new ATOM 188 N PRO A 13 8.256 -4.583 -1.160 1.00 0.00 N ATOM 189 CA PRO A 13 9.519 -4.672 -0.388 1.00 0.00 C ATOM 190 C PRO A 13 10.284 -3.346 -0.291 1.00 0.00 C ATOM 191 O PRO A 13 11.170 -3.196 0.540 1.00 0.00 O ATOM 192 CB PRO A 13 10.351 -5.706 -1.165 1.00 0.00 C ATOM 193 CG PRO A 13 9.700 -5.804 -2.498 1.00 0.00 C ATOM 194 CD PRO A 13 8.244 -5.574 -2.254 1.00 0.00 C ATOM 0 HA PRO A 13 9.317 -4.943 0.648 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.390 -5.388 -1.256 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.356 -6.670 -0.657 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.104 -5.062 -3.187 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.872 -6.782 -2.947 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.739 -5.193 -3.142 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.731 -6.491 -1.965 1.00 0.00 H new ATOM 202 N ASN A 14 9.919 -2.384 -1.121 1.00 0.00 N ATOM 203 CA ASN A 14 10.563 -1.075 -1.114 1.00 0.00 C ATOM 204 C ASN A 14 9.934 -0.168 -0.034 1.00 0.00 C ATOM 205 O ASN A 14 10.287 1.001 0.109 1.00 0.00 O ATOM 206 CB ASN A 14 10.441 -0.423 -2.492 1.00 0.00 C ATOM 207 CG ASN A 14 11.288 0.825 -2.639 1.00 0.00 C ATOM 208 OD1 ASN A 14 12.357 0.944 -2.031 1.00 0.00 O ATOM 209 ND2 ASN A 14 10.832 1.752 -3.434 1.00 0.00 N ATOM 0 H ASN A 14 9.176 -2.483 -1.813 1.00 0.00 H new ATOM 0 HA ASN A 14 11.619 -1.207 -0.879 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.733 -1.144 -3.255 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.397 -0.169 -2.676 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.362 2.612 -3.571 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.945 1.617 -3.919 1.00 0.00 H new