USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 90 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 ALA C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 ALA 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -150:sc= -5.01! USER MOD Single : A 8 IYR OF : rot -1:sc= 1.1 USER MOD Single : A 9 THR OG1 : rot 150:sc= -0.861 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.582 -5.412 4.053 1.00 0.00 N ATOM 2 CA CYS A 1 4.135 -5.291 4.108 1.00 0.00 C ATOM 3 C CYS A 1 3.651 -4.711 2.778 1.00 0.00 C ATOM 4 O CYS A 1 3.107 -3.608 2.739 1.00 0.00 O ATOM 5 CB CYS A 1 3.684 -4.443 5.299 1.00 0.00 C ATOM 6 SG CYS A 1 2.002 -4.819 5.916 1.00 0.00 S ATOM 0 H1 CYS A 1 5.932 -5.805 4.950 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.848 -6.044 3.271 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.003 -4.474 3.899 1.00 0.00 H new ATOM 0 HA CYS A 1 3.690 -6.275 4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.394 -4.580 6.114 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.725 -3.392 5.015 1.00 0.00 H new ATOM 12 N LYS A 2 3.867 -5.478 1.720 1.00 0.00 N ATOM 13 CA LYS A 2 3.460 -5.054 0.391 1.00 0.00 C ATOM 14 C LYS A 2 4.368 -3.916 -0.077 1.00 0.00 C ATOM 15 O LYS A 2 5.137 -3.368 0.710 1.00 0.00 O ATOM 16 CB LYS A 2 1.971 -4.701 0.375 1.00 0.00 C ATOM 17 CG LYS A 2 1.177 -5.703 -0.464 1.00 0.00 C ATOM 18 CD LYS A 2 1.575 -5.621 -1.938 1.00 0.00 C ATOM 19 CE LYS A 2 1.143 -4.287 -2.549 1.00 0.00 C ATOM 20 NZ LYS A 2 1.262 -4.330 -4.024 1.00 0.00 N ATOM 0 H LYS A 2 4.319 -6.392 1.756 1.00 0.00 H new ATOM 0 HA LYS A 2 3.578 -5.869 -0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.586 -4.690 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.836 -3.697 -0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.351 -6.713 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.110 -5.505 -0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.655 -5.736 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.117 -6.443 -2.488 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.113 -4.068 -2.268 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.760 -3.481 -2.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.965 -3.417 -4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.250 -4.518 -4.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.654 -5.086 -4.399 1.00 0.00 H new ATOM 33 N PHE A 3 4.248 -3.594 -1.357 1.00 0.00 N ATOM 34 CA PHE A 3 5.048 -2.532 -1.940 1.00 0.00 C ATOM 35 C PHE A 3 5.214 -1.370 -0.958 1.00 0.00 C ATOM 36 O PHE A 3 6.300 -1.159 -0.419 1.00 0.00 O ATOM 37 CB PHE A 3 4.300 -2.035 -3.179 1.00 0.00 C ATOM 38 CG PHE A 3 5.077 -2.205 -4.486 1.00 0.00 C ATOM 39 CD1 PHE A 3 6.080 -1.340 -4.798 1.00 0.00 C ATOM 40 CD2 PHE A 3 4.766 -3.221 -5.334 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.800 -1.497 -6.011 1.00 0.00 C ATOM 42 CE2 PHE A 3 5.486 -3.379 -6.547 1.00 0.00 C ATOM 43 CZ PHE A 3 6.490 -2.513 -6.860 1.00 0.00 C ATOM 0 H PHE A 3 3.608 -4.051 -2.006 1.00 0.00 H new ATOM 0 HA PHE A 3 6.040 -2.908 -2.189 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.354 -2.571 -3.259 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.059 -0.980 -3.046 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.328 -0.534 -4.123 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.971 -3.908 -5.085 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.595 -0.809 -6.260 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.238 -4.185 -7.221 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.039 -2.633 -7.782 1.00 0.00 H new ATOM 53 N ALA A 4 4.123 -0.646 -0.757 1.00 0.00 N ATOM 54 CA ALA A 4 4.134 0.489 0.149 1.00 0.00 C ATOM 55 C ALA A 4 2.914 1.369 -0.127 1.00 0.00 C ATOM 56 O ALA A 4 2.733 1.852 -1.243 1.00 0.00 O ATOM 57 CB ALA A 4 5.452 1.253 -0.004 1.00 0.00 C ATOM 0 H ALA A 4 3.225 -0.824 -1.207 1.00 0.00 H new ATOM 0 HA ALA A 4 4.070 0.154 1.184 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.460 2.105 0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.285 0.592 0.233 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.550 1.607 -1.030 1.00 0.00 H new HETATM 63 N DTR A 5 2.107 1.549 0.909 1.00 0.00 N HETATM 64 CA DTR A 5 0.910 2.363 0.793 1.00 0.00 C HETATM 65 CB DTR A 5 1.355 3.817 0.973 1.00 0.00 C HETATM 66 CG DTR A 5 2.869 3.990 1.109 1.00 0.00 C HETATM 67 CD1 DTR A 5 3.696 4.686 0.316 1.00 0.00 C HETATM 68 NE1 DTR A 5 5.001 4.612 0.757 1.00 0.00 N HETATM 69 CE2 DTR A 5 5.009 3.823 1.903 1.00 0.00 C HETATM 70 CZ2 DTR A 5 6.085 3.451 2.718 1.00 0.00 C HETATM 71 CH2 DTR A 5 5.782 2.638 3.816 1.00 0.00 C HETATM 72 CZ3 DTR A 5 4.467 2.248 4.041 1.00 0.00 C HETATM 73 CE3 DTR A 5 3.381 2.611 3.237 1.00 0.00 C HETATM 74 CD2 DTR A 5 3.710 3.428 2.140 1.00 0.00 C HETATM 75 C DTR A 5 -0.082 1.904 1.865 1.00 0.00 C HETATM 76 O DTR A 5 0.322 1.503 2.957 1.00 0.00 O HETATM 0 HZ3 DTR A 5 4.268 1.614 4.905 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 7.104 3.777 2.509 1.00 0.00 H new HETATM 0 HH2 DTR A 5 6.573 2.312 4.491 1.00 0.00 H new HETATM 0 HE3 DTR A 5 2.361 2.287 3.444 1.00 0.00 H new HETATM 0 HE1 DTR A 5 5.811 5.054 0.323 1.00 0.00 H new HETATM 0 HD1 DTR A 5 3.377 5.241 -0.566 1.00 0.00 H new HETATM 0 HB3 DTR A 5 1.008 4.401 0.121 1.00 0.00 H new HETATM 0 HB2 DTR A 5 0.871 4.228 1.859 1.00 0.00 H new HETATM 0 HA DTR A 5 0.409 2.267 -0.170 1.00 0.00 H new HETATM 87 N IAM A 6 -1.356 1.974 1.515 1.00 0.00 N HETATM 88 CA IAM A 6 -2.407 1.571 2.435 1.00 0.00 C HETATM 89 CB IAM A 6 -2.697 2.771 3.337 1.00 0.00 C HETATM 90 CG IAM A 6 -3.545 3.858 2.676 1.00 0.00 C HETATM 91 CD1 IAM A 6 -4.843 4.029 3.047 1.00 0.00 C HETATM 92 CE1 IAM A 6 -5.631 5.038 2.432 1.00 0.00 C HETATM 93 CZ IAM A 6 -5.089 5.832 1.470 1.00 0.00 C HETATM 94 CE2 IAM A 6 -3.791 5.661 1.098 1.00 0.00 C HETATM 95 CD2 IAM A 6 -3.003 4.651 1.713 1.00 0.00 C HETATM 96 CT IAM A 6 -5.942 6.926 0.805 1.00 0.00 C HETATM 97 NH IAM A 6 -5.115 8.134 0.596 1.00 0.00 N HETATM 98 CI IAM A 6 -5.133 9.225 1.595 1.00 0.00 C HETATM 99 CK1 IAM A 6 -3.722 9.832 1.717 1.00 0.00 C HETATM 100 CK2 IAM A 6 -5.571 8.664 2.959 1.00 0.00 C HETATM 101 C IAM A 6 -3.684 1.197 1.677 1.00 0.00 C HETATM 102 O IAM A 6 -4.326 0.196 1.992 1.00 0.00 O HETATM 0 HK23 IAM A 6 -6.569 8.235 2.872 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -4.870 7.892 3.277 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -5.584 9.467 3.696 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -3.020 9.061 2.034 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -3.412 10.229 0.751 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -3.734 10.636 2.453 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -6.332 6.569 -0.148 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -6.801 7.164 1.432 1.00 0.00 H new HETATM 0 HI IAM A 6 -5.834 9.997 1.278 1.00 0.00 H new HETATM 0 HH IAM A 6 -4.532 8.215 -0.237 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -3.356 6.299 0.328 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -6.670 5.176 2.731 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -1.964 4.512 1.413 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -5.278 3.391 3.816 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -3.208 2.422 4.235 1.00 0.00 H new HETATM 0 HB IAM A 6 -1.751 3.208 3.658 1.00 0.00 H new HETATM 0 HA IAM A 6 -2.087 0.700 3.008 1.00 0.00 H new ATOM 121 N THR A 7 -4.013 2.021 0.695 1.00 0.00 N ATOM 122 CA THR A 7 -5.202 1.791 -0.109 1.00 0.00 C ATOM 123 C THR A 7 -4.933 0.712 -1.160 1.00 0.00 C ATOM 124 O THR A 7 -4.938 -0.478 -0.849 1.00 0.00 O ATOM 125 CB THR A 7 -5.632 3.131 -0.712 1.00 0.00 C ATOM 126 OG1 THR A 7 -6.311 3.789 0.356 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.704 2.970 -1.791 1.00 0.00 C ATOM 0 H THR A 7 -3.477 2.850 0.437 1.00 0.00 H new ATOM 0 HA THR A 7 -6.024 1.413 0.499 1.00 0.00 H new ATOM 0 HB THR A 7 -4.763 3.634 -1.136 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.000 4.381 -0.010 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.973 3.950 -2.186 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.317 2.348 -2.598 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.587 2.498 -1.359 1.00 0.00 H new HETATM 135 N IYR A 8 -4.705 1.166 -2.384 1.00 0.00 N HETATM 136 CA IYR A 8 -4.437 0.254 -3.482 1.00 0.00 C HETATM 137 CB IYR A 8 -3.528 1.026 -4.485 1.00 0.00 C HETATM 138 CC IYR A 8 -2.773 2.241 -3.934 1.00 0.00 C HETATM 139 CD IYR A 8 -3.262 3.529 -4.173 1.00 0.00 C HETATM 140 CE IYR A 8 -2.585 4.639 -3.677 1.00 0.00 C HETATM 141 IE IYR A 8 -3.343 6.591 -4.066 1.00 0.00 I HETATM 142 CF IYR A 8 -1.417 4.467 -2.938 1.00 0.00 C HETATM 143 OF IYR A 8 -0.749 5.555 -2.453 1.00 0.00 O HETATM 144 CG IYR A 8 -0.926 3.187 -2.695 1.00 0.00 C HETATM 145 CH IYR A 8 -1.602 2.075 -3.189 1.00 0.00 C HETATM 146 C IYR A 8 -3.665 -0.976 -2.998 1.00 0.00 C HETATM 147 O IYR A 8 -3.923 -2.091 -3.447 1.00 0.00 O HETATM 0 HH IYR A 8 -1.218 1.074 -2.995 1.00 0.00 H new HETATM 0 HG IYR A 8 -0.011 3.056 -2.117 1.00 0.00 H new HETATM 0 HF IYR A 8 -1.212 6.373 -2.729 1.00 0.00 H new HETATM 0 HD IYR A 8 -4.177 3.664 -4.750 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -2.797 0.326 -4.890 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -4.147 1.359 -5.318 1.00 0.00 H new HETATM 0 HA IYR A 8 -5.375 -0.078 -3.927 1.00 0.00 H new HETATM 0 H IYR A 8 -4.310 2.106 -2.394 1.00 0.00 H new ATOM 156 N THR A 9 -2.736 -0.730 -2.087 1.00 0.00 N ATOM 157 CA THR A 9 -1.926 -1.805 -1.536 1.00 0.00 C ATOM 158 C THR A 9 -2.815 -2.962 -1.080 1.00 0.00 C ATOM 159 O THR A 9 -4.038 -2.893 -1.195 1.00 0.00 O ATOM 160 CB THR A 9 -1.066 -1.220 -0.413 1.00 0.00 C ATOM 161 OG1 THR A 9 -2.013 -0.789 0.560 1.00 0.00 O ATOM 162 CG2 THR A 9 -0.350 0.066 -0.834 1.00 0.00 C ATOM 0 H THR A 9 -2.525 0.197 -1.716 1.00 0.00 H new ATOM 0 HA THR A 9 -1.260 -2.226 -2.290 1.00 0.00 H new ATOM 0 HB THR A 9 -0.329 -1.958 -0.097 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.616 -0.852 1.454 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.246 0.440 -0.002 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.302 -0.142 -1.683 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.087 0.817 -1.118 1.00 0.00 H new ATOM 170 N SER A 10 -2.167 -4.000 -0.572 1.00 0.00 N ATOM 171 CA SER A 10 -2.883 -5.170 -0.098 1.00 0.00 C ATOM 172 C SER A 10 -2.961 -5.155 1.430 1.00 0.00 C ATOM 173 O SER A 10 -4.051 -5.151 2.000 1.00 0.00 O ATOM 174 CB SER A 10 -2.211 -6.465 -0.621 1.00 0.00 C ATOM 175 OG SER A 10 -3.121 -7.565 -0.723 1.00 0.00 O ATOM 0 H SER A 10 -1.153 -4.054 -0.479 1.00 0.00 H new ATOM 0 HA SER A 10 -3.901 -5.147 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.773 -6.271 -1.600 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.393 -6.738 0.045 1.00 0.00 H new ATOM 0 HG SER A 10 -2.645 -8.353 -1.059 1.00 0.00 H new ATOM 181 N CYS A 11 -1.790 -5.145 2.050 1.00 0.00 N ATOM 182 CA CYS A 11 -1.712 -5.128 3.500 1.00 0.00 C ATOM 183 C CYS A 11 -2.095 -3.729 3.986 1.00 0.00 C ATOM 184 O CYS A 11 -1.588 -2.667 3.390 1.00 0.00 O ATOM 185 CB CYS A 11 -0.325 -5.544 3.997 1.00 0.00 C ATOM 186 SG CYS A 11 0.838 -4.160 4.280 1.00 0.00 S ATOM 0 H CYS A 11 -0.888 -5.148 1.574 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.408 -5.858 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.440 -6.099 4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.116 -6.227 3.271 1.00 0.00 H new TER 191 CYS A 11