USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (10 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 3 ABA HG2 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA HG1 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 ABA HG3 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA HG1 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.660 4.699 5.182 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.715 4.624 4.032 1.00 0.00 C ATOM 3 C GLY A 1 2.414 3.163 3.714 1.00 0.00 C ATOM 4 O GLY A 1 3.237 2.461 3.122 1.00 0.00 O ATOM 0 H1 GLY A 1 3.865 5.695 5.398 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.231 4.245 6.014 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.544 4.209 4.937 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.792 5.153 4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.147 5.115 3.160 1.00 0.00 H new ATOM 10 N CYS A 2 1.231 2.710 4.111 1.00 0.00 N ATOM 11 CA CYS A 2 0.832 1.333 3.861 1.00 0.00 C ATOM 12 C CYS A 2 0.808 1.034 2.381 1.00 0.00 C ATOM 13 O CYS A 2 1.371 0.043 1.919 1.00 0.00 O ATOM 14 CB CYS A 2 -0.551 1.072 4.461 1.00 0.00 C ATOM 15 SG CYS A 2 -1.051 -0.633 4.108 1.00 0.00 S ATOM 0 H CYS A 2 0.537 3.272 4.604 1.00 0.00 H new ATOM 0 HA CYS A 2 1.564 0.678 4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.530 1.240 5.538 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.278 1.769 4.044 1.00 0.00 H new HETATM 20 N ABA A 3 0.139 1.906 1.634 1.00 0.00 N HETATM 21 CA ABA A 3 0.028 1.731 0.192 1.00 0.00 C HETATM 22 C ABA A 3 1.375 1.353 -0.406 1.00 0.00 C HETATM 23 O ABA A 3 1.475 0.397 -1.175 1.00 0.00 O HETATM 24 CB ABA A 3 -0.470 3.019 -0.452 1.00 0.00 C HETATM 25 CG ABA A 3 -1.885 3.254 -0.121 1.00 0.00 C HETATM 0 HN2 ABA A 3 -0.683 2.162 2.181 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -1.997 3.335 0.960 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.349 2.961 -1.534 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.133 3.860 -0.109 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.683 0.928 -0.003 1.00 0.00 H new ATOM 31 N SER A 4 2.407 2.109 -0.048 1.00 0.00 N ATOM 32 CA SER A 4 3.744 1.843 -0.556 1.00 0.00 C ATOM 33 C SER A 4 4.194 0.453 -0.138 1.00 0.00 C ATOM 34 O SER A 4 4.806 -0.272 -0.924 1.00 0.00 O ATOM 35 CB SER A 4 4.726 2.885 -0.021 1.00 0.00 C ATOM 36 OG SER A 4 4.397 4.160 -0.558 1.00 0.00 O ATOM 0 H SER A 4 2.343 2.905 0.587 1.00 0.00 H new ATOM 0 HA SER A 4 3.722 1.899 -1.644 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.685 2.915 1.068 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.746 2.615 -0.295 1.00 0.00 H new ATOM 0 HG SER A 4 5.024 4.831 -0.215 1.00 0.00 H new ATOM 42 N ASP A 5 3.887 0.089 1.101 1.00 0.00 N ATOM 43 CA ASP A 5 4.260 -1.222 1.607 1.00 0.00 C ATOM 44 C ASP A 5 3.381 -2.323 0.982 1.00 0.00 C ATOM 45 O ASP A 5 2.204 -2.096 0.698 1.00 0.00 O ATOM 46 CB ASP A 5 4.121 -1.251 3.132 1.00 0.00 C ATOM 47 CG ASP A 5 5.191 -0.373 3.772 1.00 0.00 C ATOM 48 OD1 ASP A 5 6.095 0.036 3.063 1.00 0.00 O ATOM 49 OD2 ASP A 5 5.091 -0.123 4.962 1.00 0.00 O ATOM 0 H ASP A 5 3.386 0.678 1.766 1.00 0.00 H new ATOM 0 HA ASP A 5 5.298 -1.412 1.333 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.130 -0.900 3.421 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.215 -2.275 3.494 1.00 0.00 H new ATOM 54 N PRO A 6 3.935 -3.503 0.766 1.00 0.00 N ATOM 55 CA PRO A 6 3.198 -4.656 0.161 1.00 0.00 C ATOM 56 C PRO A 6 2.089 -5.176 1.072 1.00 0.00 C ATOM 57 O PRO A 6 1.219 -5.932 0.638 1.00 0.00 O ATOM 58 CB PRO A 6 4.275 -5.722 -0.055 1.00 0.00 C ATOM 59 CG PRO A 6 5.376 -5.375 0.895 1.00 0.00 C ATOM 60 CD PRO A 6 5.326 -3.866 1.085 1.00 0.00 C ATOM 0 HA PRO A 6 2.694 -4.370 -0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.885 -6.720 0.144 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.630 -5.718 -1.086 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.244 -5.890 1.846 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.343 -5.684 0.497 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.586 -3.585 2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.030 -3.359 0.426 1.00 0.00 H new ATOM 68 N ARG A 7 2.129 -4.769 2.334 1.00 0.00 N ATOM 69 CA ARG A 7 1.128 -5.207 3.297 1.00 0.00 C ATOM 70 C ARG A 7 -0.259 -4.704 2.900 1.00 0.00 C ATOM 71 O ARG A 7 -1.272 -5.290 3.284 1.00 0.00 O ATOM 72 CB ARG A 7 1.485 -4.686 4.691 1.00 0.00 C ATOM 73 CG ARG A 7 1.304 -3.168 4.730 1.00 0.00 C ATOM 74 CD ARG A 7 1.934 -2.611 6.006 1.00 0.00 C ATOM 75 NE ARG A 7 1.261 -3.156 7.180 1.00 0.00 N ATOM 76 CZ ARG A 7 0.170 -2.581 7.677 1.00 0.00 C ATOM 77 NH1 ARG A 7 -0.316 -1.509 7.112 1.00 0.00 N ATOM 78 NH2 ARG A 7 -0.412 -3.086 8.728 1.00 0.00 N ATOM 0 H ARG A 7 2.838 -4.141 2.712 1.00 0.00 H new ATOM 0 HA ARG A 7 1.114 -6.297 3.308 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.850 -5.158 5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.515 -4.947 4.936 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.768 -2.713 3.855 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.244 -2.917 4.696 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.994 -2.862 6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.864 -1.523 6.010 1.00 0.00 H new ATOM 0 HE ARG A 7 1.634 -3.993 7.628 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.141 -1.114 6.290 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.153 -1.067 7.492 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.031 -3.923 9.170 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.249 -2.645 9.109 1.00 0.00 H new ATOM 92 N CYS A 8 -0.298 -3.615 2.130 1.00 0.00 N ATOM 93 CA CYS A 8 -1.568 -3.044 1.689 1.00 0.00 C ATOM 94 C CYS A 8 -2.158 -3.843 0.529 1.00 0.00 C ATOM 95 O CYS A 8 -1.473 -4.148 -0.447 1.00 0.00 O ATOM 96 CB CYS A 8 -1.366 -1.596 1.250 1.00 0.00 C ATOM 97 SG CYS A 8 -2.174 -0.486 2.432 1.00 0.00 S ATOM 0 H CYS A 8 0.529 -3.116 1.802 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.262 -3.083 2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.302 -1.368 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.780 -1.446 0.253 1.00 0.00 H new ATOM 102 N ARG A 9 -3.441 -4.169 0.643 1.00 0.00 N ATOM 103 CA ARG A 9 -4.126 -4.928 -0.396 1.00 0.00 C ATOM 104 C ARG A 9 -4.162 -4.145 -1.709 1.00 0.00 C ATOM 105 O ARG A 9 -4.019 -4.720 -2.788 1.00 0.00 O ATOM 106 CB ARG A 9 -5.555 -5.255 0.049 1.00 0.00 C ATOM 107 CG ARG A 9 -5.518 -6.214 1.252 1.00 0.00 C ATOM 108 CD ARG A 9 -4.954 -7.575 0.821 1.00 0.00 C ATOM 109 NE ARG A 9 -3.514 -7.622 1.048 1.00 0.00 N ATOM 110 CZ ARG A 9 -3.015 -7.792 2.268 1.00 0.00 C ATOM 111 NH1 ARG A 9 -3.819 -7.922 3.288 1.00 0.00 N ATOM 112 NH2 ARG A 9 -1.723 -7.830 2.446 1.00 0.00 N ATOM 0 H ARG A 9 -4.025 -3.921 1.441 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.576 -5.855 -0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.081 -4.339 0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.107 -5.709 -0.774 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.903 -5.791 2.046 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.521 -6.339 1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.443 -8.372 1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.168 -7.747 -0.234 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.879 -7.523 0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.829 -7.893 3.148 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.437 -8.053 4.225 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.095 -7.729 1.648 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.341 -7.960 3.383 1.00 0.00 H new ATOM 126 N TYR A 10 -4.356 -2.827 -1.609 1.00 0.00 N ATOM 127 CA TYR A 10 -4.411 -1.971 -2.796 1.00 0.00 C ATOM 128 C TYR A 10 -3.394 -0.836 -2.696 1.00 0.00 C ATOM 129 O TYR A 10 -3.035 -0.409 -1.598 1.00 0.00 O ATOM 130 CB TYR A 10 -5.816 -1.386 -2.950 1.00 0.00 C ATOM 131 CG TYR A 10 -6.168 -0.588 -1.717 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.761 -1.224 -0.619 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.903 0.785 -1.670 1.00 0.00 C ATOM 134 CE1 TYR A 10 -7.087 -0.486 0.525 1.00 0.00 C ATOM 135 CE2 TYR A 10 -6.229 1.523 -0.525 1.00 0.00 C ATOM 136 CZ TYR A 10 -6.822 0.887 0.572 1.00 0.00 C ATOM 137 OH TYR A 10 -7.143 1.614 1.700 1.00 0.00 O ATOM 0 H TYR A 10 -4.477 -2.333 -0.725 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.169 -2.579 -3.668 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.861 -0.749 -3.833 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.541 -2.187 -3.097 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.967 -2.284 -0.655 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.447 1.276 -2.517 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.543 -0.977 1.372 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.023 2.583 -0.489 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.892 2.552 1.567 1.00 0.00 H new ATOM 147 N ARG A 11 -2.932 -0.352 -3.849 1.00 0.00 N ATOM 148 CA ARG A 11 -1.953 0.732 -3.881 1.00 0.00 C ATOM 149 C ARG A 11 -2.643 2.092 -3.749 1.00 0.00 C ATOM 150 O ARG A 11 -3.848 2.209 -3.965 1.00 0.00 O ATOM 151 CB ARG A 11 -1.164 0.688 -5.191 1.00 0.00 C ATOM 152 CG ARG A 11 -0.282 -0.563 -5.213 1.00 0.00 C ATOM 153 CD ARG A 11 0.610 -0.533 -6.455 1.00 0.00 C ATOM 154 NE ARG A 11 -0.203 -0.656 -7.666 1.00 0.00 N ATOM 155 CZ ARG A 11 -0.547 0.411 -8.379 1.00 0.00 C ATOM 156 NH1 ARG A 11 -0.161 1.600 -8.004 1.00 0.00 N ATOM 157 NH2 ARG A 11 -1.271 0.271 -9.456 1.00 0.00 N ATOM 0 H ARG A 11 -3.218 -0.691 -4.767 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.273 0.600 -3.040 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.848 0.679 -6.040 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.548 1.582 -5.287 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.331 -0.605 -4.312 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.903 -1.459 -5.219 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.177 0.398 -6.482 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.335 -1.346 -6.411 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.512 -1.580 -7.969 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.405 1.711 -7.163 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.426 2.419 -8.552 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.573 -0.658 -9.750 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.535 1.090 -10.003 1.00 0.00 H new HETATM 171 N ABA A 12 -1.870 3.117 -3.393 1.00 0.00 N HETATM 172 CA ABA A 12 -2.413 4.464 -3.228 1.00 0.00 C HETATM 173 C ABA A 12 -1.902 5.386 -4.330 1.00 0.00 C HETATM 174 O ABA A 12 -1.016 5.016 -5.101 1.00 0.00 O HETATM 175 CB ABA A 12 -2.016 5.034 -1.858 1.00 0.00 C HETATM 176 CG ABA A 12 -2.618 4.207 -0.784 1.00 0.00 C HETATM 0 HG2 ABA A 12 -3.704 4.219 -0.881 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -2.355 6.066 -1.770 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.931 5.045 -1.758 1.00 0.00 H new HETATM 0 HA ABA A 12 -3.499 4.403 -3.291 1.00 0.00 H new ATOM 182 N ARG A 13 -2.465 6.587 -4.399 1.00 0.00 N ATOM 183 CA ARG A 13 -2.058 7.555 -5.411 1.00 0.00 C ATOM 184 C ARG A 13 -2.304 8.977 -4.913 1.00 0.00 C ATOM 185 O ARG A 13 -3.458 9.367 -4.852 1.00 0.00 O ATOM 186 CB ARG A 13 -2.835 7.318 -6.721 1.00 0.00 C ATOM 187 CG ARG A 13 -2.656 8.519 -7.671 1.00 0.00 C ATOM 188 CD ARG A 13 -1.163 8.772 -7.902 1.00 0.00 C ATOM 189 NE ARG A 13 -0.969 9.686 -9.021 1.00 0.00 N ATOM 190 CZ ARG A 13 0.234 10.172 -9.311 1.00 0.00 C ATOM 191 NH1 ARG A 13 1.266 9.835 -8.586 1.00 0.00 N ATOM 192 NH2 ARG A 13 0.383 10.985 -10.321 1.00 0.00 N ATOM 193 OXT ARG A 13 -1.336 9.655 -4.609 1.00 0.00 O ATOM 0 H ARG A 13 -3.200 6.912 -3.771 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.993 7.426 -5.603 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.480 6.407 -7.203 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.893 7.172 -6.503 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.153 8.322 -8.621 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.124 9.406 -7.244 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.715 9.190 -7.001 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.655 7.829 -8.102 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.770 9.957 -9.591 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.149 9.199 -7.797 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.189 10.208 -8.808 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.423 11.247 -10.888 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.306 11.358 -10.544 1.00 0.00 H new TER 207 ARG A 13