USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 hydrogens (36 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 5 DTR HN2 : A 5 DTR N : A 4 PHE C :(H bumps) USER MOD NoAdj-H: A 6 IAM HN2 : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 6 IAM H : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 8 IYR H2 : A 8 IYR N : A 7 THR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -142:sc= 0.111 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.369! USER MOD Single : A 8 IYR OF : rot -0:sc= 1.08 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.321 -3.794 -4.761 1.00 0.00 N ATOM 2 CA CYS A 1 1.690 -4.472 -3.530 1.00 0.00 C ATOM 3 C CYS A 1 2.057 -3.414 -2.488 1.00 0.00 C ATOM 4 O CYS A 1 1.609 -2.271 -2.576 1.00 0.00 O ATOM 5 CB CYS A 1 2.827 -5.472 -3.754 1.00 0.00 C ATOM 6 SG CYS A 1 2.530 -7.140 -3.063 1.00 0.00 S ATOM 0 H1 CYS A 1 0.528 -4.296 -5.209 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.036 -2.817 -4.547 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.134 -3.784 -5.409 1.00 0.00 H new ATOM 0 HA CYS A 1 0.845 -5.058 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.005 -5.564 -4.825 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.739 -5.069 -3.313 1.00 0.00 H new ATOM 12 N LYS A 2 2.865 -3.831 -1.525 1.00 0.00 N ATOM 13 CA LYS A 2 3.296 -2.933 -0.468 1.00 0.00 C ATOM 14 C LYS A 2 2.287 -2.984 0.681 1.00 0.00 C ATOM 15 O LYS A 2 1.233 -2.354 0.616 1.00 0.00 O ATOM 16 CB LYS A 2 3.527 -1.525 -1.022 1.00 0.00 C ATOM 17 CG LYS A 2 4.771 -0.888 -0.399 1.00 0.00 C ATOM 18 CD LYS A 2 6.043 -1.367 -1.103 1.00 0.00 C ATOM 19 CE LYS A 2 7.268 -1.176 -0.207 1.00 0.00 C ATOM 20 NZ LYS A 2 7.559 -2.417 0.544 1.00 0.00 N ATOM 0 H LYS A 2 3.233 -4.780 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 2 4.256 -3.253 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.641 -1.571 -2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.655 -0.903 -0.819 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.701 0.198 -0.466 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.821 -1.139 0.661 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.942 -2.419 -1.368 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.178 -0.815 -2.033 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.130 -0.900 -0.814 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.093 -0.355 0.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.393 -2.270 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.741 -2.663 1.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.747 -3.191 -0.124 1.00 0.00 H new ATOM 33 N PHE A 3 2.647 -3.740 1.708 1.00 0.00 N ATOM 34 CA PHE A 3 1.787 -3.882 2.870 1.00 0.00 C ATOM 35 C PHE A 3 1.779 -2.600 3.707 1.00 0.00 C ATOM 36 O PHE A 3 1.075 -2.515 4.711 1.00 0.00 O ATOM 37 CB PHE A 3 2.357 -5.024 3.712 1.00 0.00 C ATOM 38 CG PHE A 3 1.292 -5.927 4.339 1.00 0.00 C ATOM 39 CD1 PHE A 3 0.233 -6.346 3.597 1.00 0.00 C ATOM 40 CD2 PHE A 3 1.405 -6.308 5.641 1.00 0.00 C ATOM 41 CE1 PHE A 3 -0.756 -7.182 4.179 1.00 0.00 C ATOM 42 CE2 PHE A 3 0.417 -7.145 6.223 1.00 0.00 C ATOM 43 CZ PHE A 3 -0.644 -7.564 5.480 1.00 0.00 C ATOM 0 H PHE A 3 3.523 -4.261 1.759 1.00 0.00 H new ATOM 0 HA PHE A 3 0.764 -4.083 2.553 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.011 -5.631 3.087 1.00 0.00 H new ATOM 0 HB3 PHE A 3 2.975 -4.603 4.505 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.144 -6.043 2.564 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.246 -5.974 6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -1.597 -7.515 3.589 1.00 0.00 H new ATOM 0 HE2 PHE A 3 0.507 -7.449 7.255 1.00 0.00 H new ATOM 0 HZ PHE A 3 -1.397 -8.199 5.923 1.00 0.00 H new ATOM 53 N PHE A 4 2.572 -1.637 3.262 1.00 0.00 N ATOM 54 CA PHE A 4 2.666 -0.364 3.956 1.00 0.00 C ATOM 55 C PHE A 4 3.386 0.677 3.096 1.00 0.00 C ATOM 56 O PHE A 4 4.136 0.325 2.187 1.00 0.00 O ATOM 57 CB PHE A 4 3.479 -0.608 5.229 1.00 0.00 C ATOM 58 CG PHE A 4 4.594 -1.644 5.066 1.00 0.00 C ATOM 59 CD1 PHE A 4 5.761 -1.296 4.462 1.00 0.00 C ATOM 60 CD2 PHE A 4 4.417 -2.912 5.526 1.00 0.00 C ATOM 61 CE1 PHE A 4 6.797 -2.257 4.310 1.00 0.00 C ATOM 62 CE2 PHE A 4 5.451 -3.873 5.375 1.00 0.00 C ATOM 63 CZ PHE A 4 6.619 -3.524 4.770 1.00 0.00 C ATOM 0 H PHE A 4 3.156 -1.713 2.429 1.00 0.00 H new ATOM 0 HA PHE A 4 1.668 0.014 4.177 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.918 0.335 5.554 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.805 -0.936 6.021 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.901 -0.289 4.098 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.490 -3.188 6.006 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.724 -1.981 3.830 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.311 -4.880 5.740 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.406 -4.255 4.655 1.00 0.00 H new HETATM 73 N DTR A 5 3.134 1.938 3.417 1.00 0.00 N HETATM 74 CA DTR A 5 3.750 3.032 2.686 1.00 0.00 C HETATM 75 CB DTR A 5 3.403 4.312 3.453 1.00 0.00 C HETATM 76 CG DTR A 5 4.083 4.420 4.819 1.00 0.00 C HETATM 77 CD1 DTR A 5 4.064 3.534 5.824 1.00 0.00 C HETATM 78 NE1 DTR A 5 4.794 3.979 6.907 1.00 0.00 N HETATM 79 CE2 DTR A 5 5.312 5.227 6.573 1.00 0.00 C HETATM 80 CZ2 DTR A 5 6.117 6.086 7.331 1.00 0.00 C HETATM 81 CH2 DTR A 5 6.488 7.291 6.722 1.00 0.00 C HETATM 82 CZ3 DTR A 5 6.053 7.572 5.432 1.00 0.00 C HETATM 83 CE3 DTR A 5 5.249 6.724 4.660 1.00 0.00 C HETATM 84 CD2 DTR A 5 4.890 5.520 5.294 1.00 0.00 C HETATM 85 C DTR A 5 3.194 3.020 1.260 1.00 0.00 C HETATM 86 O DTR A 5 2.328 2.211 0.935 1.00 0.00 O HETATM 0 HZ3 DTR A 5 6.359 8.520 4.990 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 6.438 5.830 8.341 1.00 0.00 H new HETATM 0 HH2 DTR A 5 7.115 8.005 7.257 1.00 0.00 H new HETATM 0 HE3 DTR A 5 4.927 6.976 3.650 1.00 0.00 H new HETATM 0 HE1 DTR A 5 4.929 3.485 7.789 1.00 0.00 H new HETATM 0 HD1 DTR A 5 3.537 2.580 5.790 1.00 0.00 H new HETATM 0 HB3 DTR A 5 3.685 5.174 2.848 1.00 0.00 H new HETATM 0 HB2 DTR A 5 2.323 4.360 3.591 1.00 0.00 H new HETATM 0 HA DTR A 5 4.834 2.952 2.609 1.00 0.00 H new HETATM 0 H DTR A 5 2.599 2.128 4.265 1.00 0.00 H new HETATM 97 N IAM A 6 3.719 3.926 0.448 1.00 0.00 N HETATM 98 CA IAM A 6 3.287 4.030 -0.935 1.00 0.00 C HETATM 99 CB IAM A 6 3.589 2.685 -1.599 1.00 0.00 C HETATM 100 CG IAM A 6 2.851 2.464 -2.921 1.00 0.00 C HETATM 101 CD1 IAM A 6 2.785 3.466 -3.839 1.00 0.00 C HETATM 102 CE1 IAM A 6 2.102 3.262 -5.067 1.00 0.00 C HETATM 103 CZ IAM A 6 1.511 2.065 -5.324 1.00 0.00 C HETATM 104 CE2 IAM A 6 1.575 1.062 -4.407 1.00 0.00 C HETATM 105 CD2 IAM A 6 2.261 1.267 -3.179 1.00 0.00 C HETATM 106 CT IAM A 6 0.770 1.843 -6.655 1.00 0.00 C HETATM 107 NH IAM A 6 -0.269 2.881 -6.817 1.00 0.00 N HETATM 108 CI IAM A 6 -0.308 3.705 -8.046 1.00 0.00 C HETATM 109 CK1 IAM A 6 -1.628 4.497 -8.091 1.00 0.00 C HETATM 110 CK2 IAM A 6 -0.213 2.791 -9.279 1.00 0.00 C HETATM 111 C IAM A 6 1.785 4.302 -1.023 1.00 0.00 C HETATM 112 O IAM A 6 1.368 5.436 -1.250 1.00 0.00 O HETATM 0 HK23 IAM A 6 0.722 2.232 -9.246 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -1.052 2.095 -9.282 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -0.242 3.397 -10.184 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -2.469 3.803 -8.092 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -1.693 5.145 -7.217 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -1.657 5.104 -8.996 1.00 0.00 H new HETATM 0 HT2 IAM A 6 1.473 1.884 -7.487 1.00 0.00 H new HETATM 0 HT1 IAM A 6 0.316 0.852 -6.670 1.00 0.00 H new HETATM 0 HI IAM A 6 0.532 4.400 -8.045 1.00 0.00 H new HETATM 0 HH IAM A 6 -0.960 3.030 -6.081 1.00 0.00 H new HETATM 0 HE2 IAM A 6 1.101 0.103 -4.614 1.00 0.00 H new HETATM 0 HE1 IAM A 6 2.052 4.064 -5.803 1.00 0.00 H new HETATM 0 HD2 IAM A 6 2.314 0.464 -2.444 1.00 0.00 H new HETATM 0 HD1 IAM A 6 3.257 4.426 -3.632 1.00 0.00 H new HETATM 0 HB1 IAM A 6 4.662 2.612 -1.777 1.00 0.00 H new HETATM 0 HB IAM A 6 3.325 1.883 -0.909 1.00 0.00 H new HETATM 0 HA IAM A 6 3.806 4.853 -1.426 1.00 0.00 H new ATOM 131 N THR A 7 1.011 3.241 -0.836 1.00 0.00 N ATOM 132 CA THR A 7 -0.437 3.353 -0.891 1.00 0.00 C ATOM 133 C THR A 7 -1.082 2.402 0.120 1.00 0.00 C ATOM 134 O THR A 7 -0.476 2.066 1.136 1.00 0.00 O ATOM 135 CB THR A 7 -0.877 3.096 -2.334 1.00 0.00 C ATOM 136 OG1 THR A 7 -2.281 3.339 -2.317 1.00 0.00 O ATOM 137 CG2 THR A 7 -0.759 1.622 -2.728 1.00 0.00 C ATOM 0 H THR A 7 1.360 2.301 -0.647 1.00 0.00 H new ATOM 0 HA THR A 7 -0.768 4.352 -0.609 1.00 0.00 H new ATOM 0 HB THR A 7 -0.275 3.702 -3.011 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.648 3.197 -3.214 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.083 1.494 -3.761 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.278 1.301 -2.631 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.388 1.019 -2.073 1.00 0.00 H new HETATM 145 N IYR A 8 -2.303 1.997 -0.195 1.00 0.00 N HETATM 146 CA IYR A 8 -3.038 1.092 0.673 1.00 0.00 C HETATM 147 CB IYR A 8 -4.234 0.550 -0.164 1.00 0.00 C HETATM 148 CC IYR A 8 -5.112 1.593 -0.864 1.00 0.00 C HETATM 149 CD IYR A 8 -4.988 1.790 -2.243 1.00 0.00 C HETATM 150 CE IYR A 8 -5.781 2.734 -2.890 1.00 0.00 C HETATM 151 IE IYR A 8 -5.562 3.025 -4.989 1.00 0.00 I HETATM 152 CF IYR A 8 -6.704 3.480 -2.163 1.00 0.00 C HETATM 153 OF IYR A 8 -7.482 4.409 -2.796 1.00 0.00 O HETATM 154 CG IYR A 8 -6.835 3.287 -0.791 1.00 0.00 C HETATM 155 CH IYR A 8 -6.043 2.343 -0.142 1.00 0.00 C HETATM 156 C IYR A 8 -2.170 -0.099 1.084 1.00 0.00 C HETATM 157 O IYR A 8 -1.027 -0.220 0.644 1.00 0.00 O HETATM 0 HH IYR A 8 -6.150 2.189 0.932 1.00 0.00 H new HETATM 0 HG IYR A 8 -7.557 3.875 -0.224 1.00 0.00 H new HETATM 0 HF IYR A 8 -7.263 4.423 -3.751 1.00 0.00 H new HETATM 0 HD IYR A 8 -4.268 1.203 -2.813 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -3.840 -0.127 -0.922 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -4.869 -0.043 0.494 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.355 1.616 1.574 1.00 0.00 H new HETATM 0 H IYR A 8 -2.620 2.157 -1.151 1.00 0.00 H new ATOM 166 N THR A 9 -2.745 -0.948 1.923 1.00 0.00 N ATOM 167 CA THR A 9 -2.038 -2.125 2.397 1.00 0.00 C ATOM 168 C THR A 9 -2.623 -3.389 1.765 1.00 0.00 C ATOM 169 O THR A 9 -3.648 -3.332 1.087 1.00 0.00 O ATOM 170 CB THR A 9 -2.100 -2.128 3.927 1.00 0.00 C ATOM 171 OG1 THR A 9 -3.482 -2.314 4.219 1.00 0.00 O ATOM 172 CG2 THR A 9 -1.771 -0.760 4.528 1.00 0.00 C ATOM 0 H THR A 9 -3.692 -0.844 2.287 1.00 0.00 H new ATOM 0 HA THR A 9 -0.990 -2.104 2.098 1.00 0.00 H new ATOM 0 HB THR A 9 -1.406 -2.872 4.317 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.612 -2.330 5.190 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.829 -0.817 5.615 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.764 -0.466 4.233 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.486 -0.022 4.164 1.00 0.00 H new ATOM 180 N SER A 10 -1.946 -4.502 2.008 1.00 0.00 N ATOM 181 CA SER A 10 -2.384 -5.778 1.470 1.00 0.00 C ATOM 182 C SER A 10 -2.325 -5.750 -0.059 1.00 0.00 C ATOM 183 O SER A 10 -3.024 -4.964 -0.697 1.00 0.00 O ATOM 184 CB SER A 10 -3.806 -6.119 1.980 1.00 0.00 C ATOM 185 OG SER A 10 -4.478 -7.077 1.155 1.00 0.00 O ATOM 0 H SER A 10 -1.097 -4.546 2.571 1.00 0.00 H new ATOM 0 HA SER A 10 -1.713 -6.564 1.818 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.739 -6.506 2.997 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.399 -5.206 2.025 1.00 0.00 H new ATOM 0 HG SER A 10 -5.369 -7.257 1.522 1.00 0.00 H new ATOM 191 N CYS A 11 -1.483 -6.617 -0.604 1.00 0.00 N ATOM 192 CA CYS A 11 -1.324 -6.701 -2.045 1.00 0.00 C ATOM 193 C CYS A 11 -2.712 -6.819 -2.675 1.00 0.00 C ATOM 194 O CYS A 11 -3.407 -7.932 -2.525 1.00 0.00 O ATOM 195 CB CYS A 11 -0.414 -7.863 -2.446 1.00 0.00 C ATOM 196 SG CYS A 11 0.648 -7.541 -3.901 1.00 0.00 S ATOM 0 H CYS A 11 -0.904 -7.267 -0.073 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.835 -5.799 -2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.223 -8.116 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.033 -8.736 -2.652 1.00 0.00 H new TER 201 CYS A 11