USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (12 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 2 ABA HN2 : A 2 ABA N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 ABA HG1 : A 2 ABA CG : A 8 ABA CG :(H bumps) USER MOD NoAdj-H: A 2 ABA H : A 2 ABA N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 ABA HN2 : A 8 ABA N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 ABA HG2 : A 8 ABA CG : A 2 ABA CG :(H bumps) USER MOD NoAdj-H: A 8 ABA HG1 : A 8 ABA CG : A 2 ABA CG :(H bumps) USER MOD NoAdj-H: A 8 ABA H : A 8 ABA N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.13 (180deg=0) USER MOD Single : A 4 SER OG : rot -47:sc= 0.227 USER MOD Single : A 9 ASN : amide:sc= -0.796 K(o=-0.8,f=-2.1) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.5 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.96 F(o=-2.5,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.311 1.561 -2.962 1.00 1.00 N ATOM 2 CA GLY A 1 -5.910 1.086 -3.161 1.00 1.00 C ATOM 3 C GLY A 1 -5.435 0.358 -1.905 1.00 1.00 C ATOM 4 O GLY A 1 -6.239 0.023 -1.032 1.00 1.00 O ATOM 0 H1 GLY A 1 -7.905 1.228 -3.748 1.00 1.00 H new ATOM 0 H2 GLY A 1 -7.681 1.186 -2.065 1.00 1.00 H new ATOM 0 H3 GLY A 1 -7.325 2.601 -2.935 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -5.860 0.419 -4.022 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -5.255 1.931 -3.374 1.00 1.00 H new HETATM 10 N ABA A 2 -4.131 0.116 -1.812 1.00 1.00 N HETATM 11 CA ABA A 2 -3.563 -0.575 -0.649 1.00 1.00 C HETATM 12 C ABA A 2 -3.637 0.307 0.604 1.00 1.00 C HETATM 13 O ABA A 2 -2.617 0.641 1.204 1.00 1.00 O HETATM 14 CB ABA A 2 -2.097 -0.945 -0.933 1.00 1.00 C HETATM 15 CG ABA A 2 -1.988 -2.341 -1.341 1.00 1.00 C HETATM 0 HG3 ABA A 2 -2.574 -2.502 -2.246 1.00 1.00 H new HETATM 0 HG2 ABA A 2 -2.366 -2.983 -0.545 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -1.494 -0.773 -0.041 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -1.699 -0.300 -1.716 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.144 -1.479 -0.469 1.00 1.00 H new ATOM 21 N CYS A 3 -4.848 0.677 0.996 1.00 1.00 N ATOM 22 CA CYS A 3 -5.031 1.516 2.183 1.00 1.00 C ATOM 23 C CYS A 3 -5.163 0.656 3.439 1.00 1.00 C ATOM 24 O CYS A 3 -4.646 1.004 4.499 1.00 1.00 O ATOM 25 CB CYS A 3 -6.282 2.390 2.031 1.00 1.00 C ATOM 26 SG CYS A 3 -5.792 4.096 1.650 1.00 1.00 S ATOM 0 H CYS A 3 -5.712 0.416 0.520 1.00 1.00 H new ATOM 0 HA CYS A 3 -4.153 2.155 2.282 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.917 1.998 1.237 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.868 2.366 2.950 1.00 1.00 H new ATOM 31 N SER A 4 -5.865 -0.463 3.308 1.00 1.00 N ATOM 32 CA SER A 4 -6.071 -1.376 4.436 1.00 1.00 C ATOM 33 C SER A 4 -5.492 -2.763 4.144 1.00 1.00 C ATOM 34 O SER A 4 -5.756 -3.722 4.868 1.00 1.00 O ATOM 35 CB SER A 4 -7.567 -1.496 4.733 1.00 1.00 C ATOM 36 OG SER A 4 -7.745 -2.007 6.051 1.00 1.00 O ATOM 0 H SER A 4 -6.302 -0.763 2.437 1.00 1.00 H new ATOM 0 HA SER A 4 -5.552 -0.967 5.303 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.047 -0.522 4.640 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.042 -2.156 4.007 1.00 1.00 H new ATOM 0 HG SER A 4 -7.158 -2.780 6.184 1.00 1.00 H new ATOM 42 N ASP A 5 -4.699 -2.865 3.082 1.00 1.00 N ATOM 43 CA ASP A 5 -4.088 -4.139 2.710 1.00 1.00 C ATOM 44 C ASP A 5 -2.560 -4.015 2.644 1.00 1.00 C ATOM 45 O ASP A 5 -1.981 -3.820 1.571 1.00 1.00 O ATOM 46 CB ASP A 5 -4.640 -4.593 1.355 1.00 1.00 C ATOM 47 CG ASP A 5 -5.599 -5.752 1.546 1.00 1.00 C ATOM 48 OD1 ASP A 5 -6.649 -5.536 2.114 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.269 -6.844 1.125 1.00 1.00 O ATOM 0 H ASP A 5 -4.465 -2.086 2.466 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.333 -4.881 3.470 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.152 -3.764 0.866 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.821 -4.892 0.701 1.00 1.00 H new ATOM 54 N PRO A 6 -1.898 -4.134 3.768 1.00 1.00 N ATOM 55 CA PRO A 6 -0.408 -4.044 3.833 1.00 1.00 C ATOM 56 C PRO A 6 0.253 -5.096 2.944 1.00 1.00 C ATOM 57 O PRO A 6 1.461 -5.067 2.706 1.00 1.00 O ATOM 58 CB PRO A 6 -0.084 -4.279 5.313 1.00 1.00 C ATOM 59 CG PRO A 6 -1.359 -4.030 6.052 1.00 1.00 C ATOM 60 CD PRO A 6 -2.492 -4.375 5.090 1.00 1.00 C ATOM 0 HA PRO A 6 -0.033 -3.086 3.472 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.272 -5.296 5.479 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.703 -3.606 5.653 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.413 -4.644 6.951 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.425 -2.990 6.372 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.815 -5.410 5.203 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.367 -3.748 5.258 1.00 1.00 H new ATOM 68 N ARG A 7 -0.556 -6.022 2.446 1.00 1.00 N ATOM 69 CA ARG A 7 -0.053 -7.083 1.575 1.00 1.00 C ATOM 70 C ARG A 7 0.622 -6.492 0.335 1.00 1.00 C ATOM 71 O ARG A 7 1.699 -6.933 -0.069 1.00 1.00 O ATOM 72 CB ARG A 7 -1.214 -7.989 1.150 1.00 1.00 C ATOM 73 CG ARG A 7 -0.706 -9.421 0.943 1.00 1.00 C ATOM 74 CD ARG A 7 -1.739 -10.411 1.481 1.00 1.00 C ATOM 75 NE ARG A 7 -1.898 -10.226 2.924 1.00 1.00 N ATOM 76 CZ ARG A 7 -2.621 -11.049 3.654 1.00 1.00 C ATOM 77 NH1 ARG A 7 -3.208 -12.053 3.112 1.00 1.00 N ATOM 78 NH2 ARG A 7 -2.741 -10.846 4.916 1.00 1.00 N ATOM 0 H ARG A 7 -1.559 -6.063 2.627 1.00 1.00 H new ATOM 0 HA ARG A 7 0.686 -7.666 2.125 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.994 -7.977 1.911 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.661 -7.615 0.229 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.527 -9.605 -0.116 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.246 -9.558 1.455 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.695 -10.262 0.979 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.423 -11.432 1.269 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.436 -9.437 3.377 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.116 -12.217 2.110 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.767 -12.687 3.684 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.277 -10.049 5.351 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -3.301 -11.482 5.484 1.00 1.00 H new HETATM 92 N ABA A 8 -0.027 -5.497 -0.258 1.00 1.00 N HETATM 93 CA ABA A 8 0.496 -4.843 -1.459 1.00 1.00 C HETATM 94 C ABA A 8 1.574 -3.808 -1.122 1.00 1.00 C HETATM 95 O ABA A 8 2.140 -3.178 -2.007 1.00 1.00 O HETATM 96 CB ABA A 8 -0.661 -4.175 -2.208 1.00 1.00 C HETATM 97 CG ABA A 8 -0.809 -2.790 -1.785 1.00 1.00 C HETATM 0 HG3 ABA A 8 0.111 -2.245 -1.996 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -1.586 -4.720 -2.020 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -0.479 -4.216 -3.282 1.00 1.00 H new HETATM 0 HA ABA A 8 0.962 -5.601 -2.088 1.00 1.00 H new ATOM 103 N ASN A 9 1.837 -3.633 0.160 1.00 1.00 N ATOM 104 CA ASN A 9 2.840 -2.661 0.616 1.00 1.00 C ATOM 105 C ASN A 9 4.133 -2.741 -0.214 1.00 1.00 C ATOM 106 O ASN A 9 5.032 -3.527 0.090 1.00 1.00 O ATOM 107 CB ASN A 9 3.158 -2.908 2.097 1.00 1.00 C ATOM 108 CG ASN A 9 4.248 -1.952 2.568 1.00 1.00 C ATOM 109 OD1 ASN A 9 3.965 -0.979 3.263 1.00 1.00 O ATOM 110 ND2 ASN A 9 5.479 -2.168 2.227 1.00 1.00 N ATOM 0 H ASN A 9 1.376 -4.146 0.911 1.00 1.00 H new ATOM 0 HA ASN A 9 2.423 -1.662 0.485 1.00 1.00 H new ATOM 0 HB2 ASN A 9 2.259 -2.770 2.697 1.00 1.00 H new ATOM 0 HB3 ASN A 9 3.482 -3.939 2.240 1.00 1.00 H new ATOM 0 HD21 ASN A 9 6.213 -1.530 2.535 1.00 1.00 H new ATOM 0 HD22 ASN A 9 5.714 -2.976 1.650 1.00 1.00 H new ATOM 117 N TYR A 10 4.213 -1.918 -1.259 1.00 1.00 N ATOM 118 CA TYR A 10 5.385 -1.888 -2.127 1.00 1.00 C ATOM 119 C TYR A 10 6.514 -1.066 -1.493 1.00 1.00 C ATOM 120 O TYR A 10 6.563 -0.891 -0.276 1.00 1.00 O ATOM 121 CB TYR A 10 5.000 -1.273 -3.475 1.00 1.00 C ATOM 122 CG TYR A 10 3.733 -1.908 -3.991 1.00 1.00 C ATOM 123 CD1 TYR A 10 3.750 -3.228 -4.458 1.00 1.00 C ATOM 124 CD2 TYR A 10 2.539 -1.178 -4.006 1.00 1.00 C ATOM 125 CE1 TYR A 10 2.572 -3.815 -4.938 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.364 -1.765 -4.487 1.00 1.00 C ATOM 127 CZ TYR A 10 1.382 -3.084 -4.953 1.00 1.00 C ATOM 128 OH TYR A 10 0.225 -3.664 -5.430 1.00 1.00 O ATOM 0 H TYR A 10 3.477 -1.263 -1.524 1.00 1.00 H new ATOM 0 HA TYR A 10 5.740 -2.909 -2.269 1.00 1.00 H new ATOM 0 HB2 TYR A 10 4.859 -0.198 -3.366 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.807 -1.417 -4.193 1.00 1.00 H new ATOM 0 HD1 TYR A 10 4.670 -3.793 -4.448 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.525 -0.160 -3.646 1.00 1.00 H new ATOM 0 HE1 TYR A 10 2.584 -4.834 -5.297 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.443 -1.200 -4.499 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.512 -3.021 -5.370 1.00 1.00 H new ATOM 138 N ASP A 11 7.417 -0.565 -2.332 1.00 1.00 N ATOM 139 CA ASP A 11 8.542 0.239 -1.853 1.00 1.00 C ATOM 140 C ASP A 11 8.088 1.653 -1.480 1.00 1.00 C ATOM 141 O ASP A 11 8.837 2.427 -0.881 1.00 1.00 O ATOM 142 CB ASP A 11 9.611 0.305 -2.946 1.00 1.00 C ATOM 143 CG ASP A 11 10.740 -0.653 -2.622 1.00 1.00 C ATOM 144 OD1 ASP A 11 11.594 -0.282 -1.843 1.00 1.00 O ATOM 145 OD2 ASP A 11 10.730 -1.747 -3.148 1.00 1.00 O ATOM 0 H ASP A 11 7.394 -0.700 -3.343 1.00 1.00 H new ATOM 0 HA ASP A 11 8.953 -0.229 -0.958 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.173 0.051 -3.911 1.00 1.00 H new ATOM 0 HB3 ASP A 11 9.997 1.321 -3.028 1.00 1.00 H new ATOM 150 N HIS A 12 6.860 1.970 -1.845 1.00 1.00 N ATOM 151 CA HIS A 12 6.288 3.287 -1.565 1.00 1.00 C ATOM 152 C HIS A 12 4.762 3.250 -1.709 1.00 1.00 C ATOM 153 O HIS A 12 4.198 3.817 -2.643 1.00 1.00 O ATOM 154 CB HIS A 12 6.881 4.323 -2.531 1.00 1.00 C ATOM 155 CG HIS A 12 6.684 3.870 -3.952 1.00 1.00 C ATOM 156 ND1 HIS A 12 6.104 2.749 -4.479 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 7.106 4.622 -5.036 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 6.164 2.793 -5.868 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 6.778 3.945 -6.153 1.00 1.00 N flip ATOM 0 H HIS A 12 6.232 1.335 -2.338 1.00 1.00 H new ATOM 0 HA HIS A 12 6.532 3.567 -0.540 1.00 1.00 H new ATOM 0 HB2 HIS A 12 6.403 5.290 -2.379 1.00 1.00 H new ATOM 0 HB3 HIS A 12 7.943 4.457 -2.327 1.00 1.00 H new ATOM 0 HD2 HIS A 12 7.607 5.578 -4.993 1.00 1.00 H new ATOM 0 HE1 HIS A 12 5.794 2.056 -6.565 1.00 1.00 H new ATOM 0 HE2 HIS A 12 6.974 4.271 -7.099 1.00 1.00 H new ATOM 167 N PRO A 13 4.087 2.584 -0.809 1.00 1.00 N ATOM 168 CA PRO A 13 2.600 2.466 -0.858 1.00 1.00 C ATOM 169 C PRO A 13 1.899 3.826 -0.775 1.00 1.00 C ATOM 170 O PRO A 13 0.692 3.923 -1.005 1.00 1.00 O ATOM 171 CB PRO A 13 2.247 1.579 0.345 1.00 1.00 C ATOM 172 CG PRO A 13 3.530 0.954 0.794 1.00 1.00 C ATOM 173 CD PRO A 13 4.658 1.880 0.346 1.00 1.00 C ATOM 0 HA PRO A 13 2.264 2.043 -1.805 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.800 2.169 1.146 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.519 0.817 0.066 1.00 1.00 H new ATOM 0 HG2 PRO A 13 3.540 0.830 1.877 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.649 -0.038 0.358 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.946 2.573 1.136 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.552 1.320 0.072 1.00 1.00 H new ATOM 181 N GLU A 14 2.665 4.868 -0.456 1.00 1.00 N ATOM 182 CA GLU A 14 2.125 6.224 -0.356 1.00 1.00 C ATOM 183 C GLU A 14 1.281 6.400 0.907 1.00 1.00 C ATOM 184 O GLU A 14 0.813 5.430 1.511 1.00 1.00 O ATOM 185 CB GLU A 14 1.288 6.541 -1.598 1.00 1.00 C ATOM 186 CG GLU A 14 1.234 8.061 -1.814 1.00 1.00 C ATOM 187 CD GLU A 14 -0.139 8.598 -1.442 1.00 1.00 C ATOM 188 OE1 GLU A 14 -1.049 8.440 -2.231 1.00 1.00 O ATOM 189 OE2 GLU A 14 -0.264 9.160 -0.375 1.00 1.00 O ATOM 0 H GLU A 14 3.664 4.799 -0.262 1.00 1.00 H new ATOM 0 HA GLU A 14 2.963 6.918 -0.294 1.00 1.00 H new ATOM 0 HB2 GLU A 14 1.720 6.055 -2.473 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.279 6.145 -1.479 1.00 1.00 H new ATOM 0 HG2 GLU A 14 1.999 8.549 -1.209 1.00 1.00 H new ATOM 0 HG3 GLU A 14 1.454 8.295 -2.856 1.00 1.00 H new ATOM 196 N ILE A 15 1.089 7.651 1.299 1.00 1.00 N ATOM 197 CA ILE A 15 0.302 7.972 2.490 1.00 1.00 C ATOM 198 C ILE A 15 -1.197 7.856 2.193 1.00 1.00 C ATOM 199 O ILE A 15 -1.973 8.780 2.448 1.00 1.00 O ATOM 200 CB ILE A 15 0.641 9.392 2.962 1.00 1.00 C ATOM 201 CG1 ILE A 15 2.150 9.511 3.201 1.00 1.00 C ATOM 202 CG2 ILE A 15 -0.094 9.693 4.272 1.00 1.00 C ATOM 203 CD1 ILE A 15 2.851 9.895 1.896 1.00 1.00 C ATOM 0 H ILE A 15 1.466 8.464 0.812 1.00 1.00 H new ATOM 0 HA ILE A 15 0.549 7.262 3.279 1.00 1.00 H new ATOM 0 HB ILE A 15 0.331 10.102 2.195 1.00 1.00 H new ATOM 0 HG12 ILE A 15 2.349 10.262 3.966 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.545 8.565 3.572 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.150 10.703 4.603 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.169 9.614 4.112 1.00 1.00 H new ATOM 0 HG23 ILE A 15 0.213 8.977 5.034 1.00 1.00 H new ATOM 0 HD11 ILE A 15 3.924 9.979 2.070 1.00 1.00 H new ATOM 0 HD12 ILE A 15 2.664 9.129 1.144 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.465 10.851 1.543 1.00 1.00 H new ATOM 215 N CYS A 16 -1.598 6.709 1.654 1.00 1.00 N ATOM 216 CA CYS A 16 -3.008 6.462 1.324 1.00 1.00 C ATOM 217 C CYS A 16 -3.632 7.656 0.598 1.00 1.00 C ATOM 218 O CYS A 16 -4.820 7.931 0.745 1.00 1.00 O ATOM 219 CB CYS A 16 -3.796 6.180 2.601 1.00 1.00 C ATOM 220 SG CYS A 16 -4.118 4.402 2.743 1.00 1.00 S ATOM 0 H CYS A 16 -0.972 5.934 1.435 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.049 5.598 0.660 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.236 6.528 3.469 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.737 6.730 2.587 1.00 1.00 H new HETATM 225 N NH2 A 17 -2.899 8.387 -0.175 1.00 1.00 N TER 228 NH2 A 17