USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=5 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+ -115:sc= -0.317 (180deg=-2.95!) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00556 USER MOD Single : A 8 IYR OF : rot -0:sc= 0.0546 USER MOD Single : A 9 THR OG1 : rot 1:sc= -4.16! USER MOD Single : A 10 SER OG : rot -101:sc= 0.649 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.801 -7.769 3.218 1.00 0.00 N ATOM 2 CA CYS A 1 1.480 -7.381 2.751 1.00 0.00 C ATOM 3 C CYS A 1 1.455 -5.861 2.588 1.00 0.00 C ATOM 4 O CYS A 1 0.703 -5.172 3.277 1.00 0.00 O ATOM 5 CB CYS A 1 0.381 -7.873 3.696 1.00 0.00 C ATOM 6 SG CYS A 1 -1.252 -8.126 2.909 1.00 0.00 S ATOM 0 H1 CYS A 1 2.838 -8.802 3.335 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.516 -7.474 2.523 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.995 -7.310 4.131 1.00 0.00 H new ATOM 0 HA CYS A 1 1.278 -7.851 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.702 -8.813 4.145 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.270 -7.154 4.507 1.00 0.00 H new ATOM 12 N LYS A 2 2.285 -5.383 1.672 1.00 0.00 N ATOM 13 CA LYS A 2 2.366 -3.956 1.409 1.00 0.00 C ATOM 14 C LYS A 2 3.446 -3.697 0.356 1.00 0.00 C ATOM 15 O LYS A 2 4.540 -4.253 0.434 1.00 0.00 O ATOM 16 CB LYS A 2 2.580 -3.182 2.712 1.00 0.00 C ATOM 17 CG LYS A 2 3.991 -2.593 2.775 1.00 0.00 C ATOM 18 CD LYS A 2 4.091 -1.319 1.932 1.00 0.00 C ATOM 19 CE LYS A 2 5.100 -0.341 2.537 1.00 0.00 C ATOM 20 NZ LYS A 2 6.186 -0.057 1.572 1.00 0.00 N ATOM 0 H LYS A 2 2.907 -5.958 1.103 1.00 0.00 H new ATOM 0 HA LYS A 2 1.425 -3.590 0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.844 -2.381 2.789 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.420 -3.844 3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.250 -2.370 3.810 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.712 -3.328 2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.390 -1.574 0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.112 -0.844 1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.597 0.586 2.812 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.518 -0.760 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.086 -0.420 1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.975 -0.521 0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.261 0.970 1.426 1.00 0.00 H new ATOM 33 N PHE A 3 3.100 -2.853 -0.604 1.00 0.00 N ATOM 34 CA PHE A 3 4.025 -2.513 -1.672 1.00 0.00 C ATOM 35 C PHE A 3 4.658 -1.141 -1.434 1.00 0.00 C ATOM 36 O PHE A 3 5.881 -1.016 -1.393 1.00 0.00 O ATOM 37 CB PHE A 3 3.215 -2.471 -2.968 1.00 0.00 C ATOM 38 CG PHE A 3 3.471 -3.655 -3.902 1.00 0.00 C ATOM 39 CD1 PHE A 3 2.878 -4.854 -3.658 1.00 0.00 C ATOM 40 CD2 PHE A 3 4.292 -3.508 -4.977 1.00 0.00 C ATOM 41 CE1 PHE A 3 3.116 -5.953 -4.524 1.00 0.00 C ATOM 42 CE2 PHE A 3 4.529 -4.607 -5.843 1.00 0.00 C ATOM 43 CZ PHE A 3 3.937 -5.807 -5.598 1.00 0.00 C ATOM 0 H PHE A 3 2.191 -2.394 -0.665 1.00 0.00 H new ATOM 0 HA PHE A 3 4.827 -3.249 -1.718 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.154 -2.440 -2.720 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.445 -1.547 -3.498 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.226 -4.970 -2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.763 -2.556 -5.171 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.645 -6.905 -4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.180 -4.491 -6.697 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.119 -6.644 -6.256 1.00 0.00 H new ATOM 53 N ALA A 4 3.796 -0.145 -1.281 1.00 0.00 N ATOM 54 CA ALA A 4 4.256 1.213 -1.048 1.00 0.00 C ATOM 55 C ALA A 4 3.058 2.100 -0.707 1.00 0.00 C ATOM 56 O ALA A 4 2.615 2.899 -1.531 1.00 0.00 O ATOM 57 CB ALA A 4 5.018 1.712 -2.277 1.00 0.00 C ATOM 0 H ALA A 4 2.782 -0.252 -1.314 1.00 0.00 H new ATOM 0 HA ALA A 4 4.943 1.246 -0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.363 2.731 -2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.876 1.065 -2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.359 1.696 -3.145 1.00 0.00 H new HETATM 63 N DTR A 5 2.564 1.931 0.512 1.00 0.00 N HETATM 64 CA DTR A 5 1.427 2.707 0.974 1.00 0.00 C HETATM 65 CB DTR A 5 1.997 3.989 1.586 1.00 0.00 C HETATM 66 CG DTR A 5 3.453 4.263 1.206 1.00 0.00 C HETATM 67 CD1 DTR A 5 4.552 4.063 1.946 1.00 0.00 C HETATM 68 NE1 DTR A 5 5.695 4.433 1.268 1.00 0.00 N HETATM 69 CE2 DTR A 5 5.303 4.897 0.018 1.00 0.00 C HETATM 70 CZ2 DTR A 5 6.087 5.385 -1.035 1.00 0.00 C HETATM 71 CH2 DTR A 5 5.403 5.786 -2.187 1.00 0.00 C HETATM 72 CZ3 DTR A 5 4.018 5.686 -2.236 1.00 0.00 C HETATM 73 CE3 DTR A 5 3.219 5.200 -1.193 1.00 0.00 C HETATM 74 CD2 DTR A 5 3.928 4.805 -0.046 1.00 0.00 C HETATM 75 C DTR A 5 0.653 1.854 1.982 1.00 0.00 C HETATM 76 O DTR A 5 1.165 1.537 3.054 1.00 0.00 O HETATM 0 HZ3 DTR A 5 3.518 6.008 -3.150 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 7.173 5.449 -0.961 1.00 0.00 H new HETATM 0 HH2 DTR A 5 5.954 6.175 -3.043 1.00 0.00 H new HETATM 0 HE3 DTR A 5 2.133 5.134 -1.265 1.00 0.00 H new HETATM 0 HE1 DTR A 5 6.651 4.376 1.619 1.00 0.00 H new HETATM 0 HD1 DTR A 5 4.544 3.658 2.958 1.00 0.00 H new HETATM 0 HB3 DTR A 5 1.384 4.834 1.271 1.00 0.00 H new HETATM 0 HB2 DTR A 5 1.921 3.927 2.672 1.00 0.00 H new HETATM 0 HA DTR A 5 0.731 2.979 0.181 1.00 0.00 H new HETATM 87 N IAM A 6 -0.569 1.510 1.602 1.00 0.00 N HETATM 88 CA IAM A 6 -1.420 0.701 2.459 1.00 0.00 C HETATM 89 CB IAM A 6 -1.674 1.513 3.732 1.00 0.00 C HETATM 90 CG IAM A 6 -2.508 2.775 3.507 1.00 0.00 C HETATM 91 CD1 IAM A 6 -3.706 2.918 4.137 1.00 0.00 C HETATM 92 CE1 IAM A 6 -4.481 4.090 3.930 1.00 0.00 C HETATM 93 CZ IAM A 6 -4.025 5.068 3.103 1.00 0.00 C HETATM 94 CE2 IAM A 6 -2.828 4.926 2.475 1.00 0.00 C HETATM 95 CD2 IAM A 6 -2.053 3.753 2.682 1.00 0.00 C HETATM 96 CT IAM A 6 -4.865 6.340 2.882 1.00 0.00 C HETATM 97 NH IAM A 6 -3.984 7.432 2.413 1.00 0.00 N HETATM 98 CI IAM A 6 -3.520 8.467 3.362 1.00 0.00 C HETATM 99 CK1 IAM A 6 -2.750 7.798 4.516 1.00 0.00 C HETATM 100 CK2 IAM A 6 -4.732 9.229 3.926 1.00 0.00 C HETATM 101 C IAM A 6 -2.759 0.406 1.782 1.00 0.00 C HETATM 102 O IAM A 6 -3.264 -0.714 1.857 1.00 0.00 O HETATM 0 HK23 IAM A 6 -5.276 9.704 3.109 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -5.391 8.532 4.444 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -4.389 9.992 4.625 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -3.406 7.099 5.034 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -1.890 7.261 4.116 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -2.408 8.561 5.216 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -5.649 6.149 2.149 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -5.359 6.629 3.809 1.00 0.00 H new HETATM 0 HI IAM A 6 -2.863 9.165 2.844 1.00 0.00 H new HETATM 0 HH IAM A 6 -3.697 7.471 1.435 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -2.463 5.711 1.813 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -5.441 4.205 4.434 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -1.093 3.638 2.178 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -4.070 2.133 4.800 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -2.181 0.880 4.460 1.00 0.00 H new HETATM 0 HB IAM A 6 -0.716 1.796 4.168 1.00 0.00 H new HETATM 0 HA IAM A 6 -0.934 -0.251 2.673 1.00 0.00 H new ATOM 121 N THR A 7 -3.297 1.431 1.136 1.00 0.00 N ATOM 122 CA THR A 7 -4.569 1.295 0.447 1.00 0.00 C ATOM 123 C THR A 7 -4.431 0.343 -0.743 1.00 0.00 C ATOM 124 O THR A 7 -4.475 -0.875 -0.577 1.00 0.00 O ATOM 125 CB THR A 7 -5.045 2.695 0.052 1.00 0.00 C ATOM 126 OG1 THR A 7 -5.670 3.194 1.232 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.173 2.659 -0.981 1.00 0.00 C ATOM 0 H THR A 7 -2.875 2.358 1.075 1.00 0.00 H new ATOM 0 HA THR A 7 -5.324 0.850 1.095 1.00 0.00 H new ATOM 0 HB THR A 7 -4.206 3.266 -0.346 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.007 4.099 1.066 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.474 3.677 -1.227 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.824 2.156 -1.883 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.025 2.118 -0.570 1.00 0.00 H new HETATM 135 N IYR A 8 -4.270 0.935 -1.918 1.00 0.00 N HETATM 136 CA IYR A 8 -4.124 0.155 -3.134 1.00 0.00 C HETATM 137 CB IYR A 8 -3.299 1.027 -4.124 1.00 0.00 C HETATM 138 CC IYR A 8 -2.355 2.064 -3.505 1.00 0.00 C HETATM 139 CD IYR A 8 -2.691 3.421 -3.545 1.00 0.00 C HETATM 140 CE IYR A 8 -1.842 4.370 -2.985 1.00 0.00 C HETATM 141 IE IYR A 8 -2.371 6.432 -3.072 1.00 0.00 I HETATM 142 CF IYR A 8 -0.654 3.968 -2.379 1.00 0.00 C HETATM 143 OF IYR A 8 0.183 4.900 -1.832 1.00 0.00 O HETATM 144 CG IYR A 8 -0.313 2.620 -2.333 1.00 0.00 C HETATM 145 CH IYR A 8 -1.162 1.668 -2.892 1.00 0.00 C HETATM 146 C IYR A 8 -3.341 -1.132 -2.871 1.00 0.00 C HETATM 147 O IYR A 8 -3.615 -2.166 -3.478 1.00 0.00 O HETATM 0 HH IYR A 8 -0.896 0.612 -2.852 1.00 0.00 H new HETATM 0 HG IYR A 8 0.618 2.309 -1.860 1.00 0.00 H new HETATM 0 HF IYR A 8 -0.199 5.794 -1.954 1.00 0.00 H new HETATM 0 HD IYR A 8 -3.622 3.736 -4.017 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -2.708 0.361 -4.753 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -3.996 1.549 -4.780 1.00 0.00 H new HETATM 0 HA IYR A 8 -5.106 -0.112 -3.523 1.00 0.00 H new HETATM 0 H IYR A 8 -3.859 1.867 -1.857 1.00 0.00 H new ATOM 156 N THR A 9 -2.379 -1.028 -1.966 1.00 0.00 N ATOM 157 CA THR A 9 -1.553 -2.169 -1.615 1.00 0.00 C ATOM 158 C THR A 9 -2.426 -3.336 -1.148 1.00 0.00 C ATOM 159 O THR A 9 -3.599 -3.148 -0.829 1.00 0.00 O ATOM 160 CB THR A 9 -0.536 -1.714 -0.565 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.338 -1.303 0.539 1.00 0.00 O ATOM 162 CG2 THR A 9 0.206 -0.443 -0.982 1.00 0.00 C ATOM 0 H THR A 9 -2.153 -0.169 -1.465 1.00 0.00 H new ATOM 0 HA THR A 9 -1.004 -2.539 -2.481 1.00 0.00 H new ATOM 0 HB THR A 9 0.184 -2.512 -0.387 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.285 -1.438 0.324 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.915 -0.163 -0.203 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.743 -0.624 -1.913 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.511 0.365 -1.128 1.00 0.00 H new ATOM 170 N SER A 10 -1.820 -4.514 -1.126 1.00 0.00 N ATOM 171 CA SER A 10 -2.529 -5.711 -0.703 1.00 0.00 C ATOM 172 C SER A 10 -3.210 -5.469 0.647 1.00 0.00 C ATOM 173 O SER A 10 -4.433 -5.533 0.749 1.00 0.00 O ATOM 174 CB SER A 10 -1.561 -6.919 -0.644 1.00 0.00 C ATOM 175 OG SER A 10 -2.214 -8.139 -0.276 1.00 0.00 O ATOM 0 H SER A 10 -0.848 -4.666 -1.394 1.00 0.00 H new ATOM 0 HA SER A 10 -3.304 -5.945 -1.433 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.087 -7.046 -1.617 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.767 -6.707 0.072 1.00 0.00 H new ATOM 0 HG SER A 10 -2.046 -8.327 0.671 1.00 0.00 H new ATOM 181 N CYS A 11 -2.386 -5.194 1.647 1.00 0.00 N ATOM 182 CA CYS A 11 -2.894 -4.942 2.984 1.00 0.00 C ATOM 183 C CYS A 11 -1.727 -4.473 3.860 1.00 0.00 C ATOM 184 O CYS A 11 -0.487 -4.640 3.443 1.00 0.00 O ATOM 185 CB CYS A 11 -3.587 -6.174 3.569 1.00 0.00 C ATOM 186 SG CYS A 11 -2.475 -7.343 4.433 1.00 0.00 S ATOM 0 H CYS A 11 -1.371 -5.140 1.558 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.656 -4.163 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.356 -5.844 4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.094 -6.705 2.763 1.00 0.00 H new TER 191 CYS A 11