USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 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 HG3 : A 2 ABA CG : A 8 ABA CG :(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 HG3 : 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+ 138:sc= 0.0872 (180deg=0) USER MOD Single : A 4 SER OG : rot -33:sc= 0.826 USER MOD Single : A 9 ASN : amide:sc= -4.27! C(o=-4.3!,f=-5.4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.226 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.887 -1.475 -3.631 1.00 1.00 N ATOM 2 CA GLY A 1 -7.618 -1.035 -4.278 1.00 1.00 C ATOM 3 C GLY A 1 -6.428 -1.487 -3.435 1.00 1.00 C ATOM 4 O GLY A 1 -6.552 -1.672 -2.224 1.00 1.00 O ATOM 0 H1 GLY A 1 -9.588 -0.709 -3.685 1.00 1.00 H new ATOM 0 H2 GLY A 1 -9.254 -2.315 -4.122 1.00 1.00 H new ATOM 0 H3 GLY A 1 -8.705 -1.709 -2.634 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -7.546 -1.454 -5.281 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -7.610 0.050 -4.384 1.00 1.00 H new HETATM 10 N ABA A 2 -5.278 -1.665 -4.083 1.00 1.00 N HETATM 11 CA ABA A 2 -4.054 -2.106 -3.397 1.00 1.00 C HETATM 12 C ABA A 2 -3.887 -1.453 -2.016 1.00 1.00 C HETATM 13 O ABA A 2 -3.516 -2.120 -1.053 1.00 1.00 O HETATM 14 CB ABA A 2 -2.838 -1.816 -4.299 1.00 1.00 C HETATM 15 CG ABA A 2 -1.832 -1.028 -3.589 1.00 1.00 C HETATM 0 HN2 ABA A 2 -5.502 -2.028 -5.010 1.00 1.00 H new HETATM 0 HG2 ABA A 2 -2.268 -0.079 -3.276 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -3.162 -1.279 -5.190 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -2.398 -2.755 -4.635 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.131 -3.178 -3.217 1.00 1.00 H new ATOM 21 N CYS A 3 -4.162 -0.158 -1.913 1.00 1.00 N ATOM 22 CA CYS A 3 -4.024 0.533 -0.627 1.00 1.00 C ATOM 23 C CYS A 3 -4.879 -0.142 0.444 1.00 1.00 C ATOM 24 O CYS A 3 -4.660 0.039 1.643 1.00 1.00 O ATOM 25 CB CYS A 3 -4.437 2.004 -0.766 1.00 1.00 C ATOM 26 SG CYS A 3 -3.073 3.096 -0.271 1.00 1.00 S ATOM 0 H CYS A 3 -4.476 0.429 -2.685 1.00 1.00 H new ATOM 0 HA CYS A 3 -2.978 0.481 -0.325 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.722 2.212 -1.797 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.312 2.202 -0.148 1.00 1.00 H new ATOM 31 N SER A 4 -5.852 -0.925 -0.004 1.00 1.00 N ATOM 32 CA SER A 4 -6.750 -1.635 0.903 1.00 1.00 C ATOM 33 C SER A 4 -6.233 -3.037 1.222 1.00 1.00 C ATOM 34 O SER A 4 -6.851 -3.763 2.000 1.00 1.00 O ATOM 35 CB SER A 4 -8.129 -1.748 0.266 1.00 1.00 C ATOM 36 OG SER A 4 -9.024 -2.370 1.183 1.00 1.00 O ATOM 0 H SER A 4 -6.041 -1.086 -0.993 1.00 1.00 H new ATOM 0 HA SER A 4 -6.804 -1.069 1.833 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.498 -0.759 -0.006 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.070 -2.330 -0.654 1.00 1.00 H new ATOM 0 HG SER A 4 -8.535 -3.026 1.723 1.00 1.00 H new ATOM 42 N ASP A 5 -5.107 -3.413 0.623 1.00 1.00 N ATOM 43 CA ASP A 5 -4.529 -4.735 0.862 1.00 1.00 C ATOM 44 C ASP A 5 -3.094 -4.606 1.394 1.00 1.00 C ATOM 45 O ASP A 5 -2.303 -3.804 0.885 1.00 1.00 O ATOM 46 CB ASP A 5 -4.545 -5.546 -0.442 1.00 1.00 C ATOM 47 CG ASP A 5 -5.426 -6.774 -0.281 1.00 1.00 C ATOM 48 OD1 ASP A 5 -5.068 -7.638 0.497 1.00 1.00 O ATOM 49 OD2 ASP A 5 -6.447 -6.837 -0.935 1.00 1.00 O ATOM 0 H ASP A 5 -4.580 -2.829 -0.026 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.125 -5.253 1.613 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.915 -4.928 -1.260 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.531 -5.848 -0.704 1.00 1.00 H new ATOM 54 N PRO A 6 -2.746 -5.363 2.408 1.00 1.00 N ATOM 55 CA PRO A 6 -1.379 -5.312 3.013 1.00 1.00 C ATOM 56 C PRO A 6 -0.277 -5.468 1.966 1.00 1.00 C ATOM 57 O PRO A 6 0.645 -4.655 1.894 1.00 1.00 O ATOM 58 CB PRO A 6 -1.366 -6.482 4.003 1.00 1.00 C ATOM 59 CG PRO A 6 -2.799 -6.764 4.313 1.00 1.00 C ATOM 60 CD PRO A 6 -3.608 -6.350 3.083 1.00 1.00 C ATOM 0 HA PRO A 6 -1.182 -4.351 3.487 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -0.880 -7.356 3.570 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.813 -6.224 4.906 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -2.946 -7.821 4.534 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.121 -6.207 5.193 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -3.820 -7.203 2.438 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.568 -5.917 3.363 1.00 1.00 H new ATOM 68 N ARG A 7 -0.388 -6.516 1.157 1.00 1.00 N ATOM 69 CA ARG A 7 0.601 -6.788 0.111 1.00 1.00 C ATOM 70 C ARG A 7 0.981 -5.506 -0.630 1.00 1.00 C ATOM 71 O ARG A 7 2.161 -5.228 -0.845 1.00 1.00 O ATOM 72 CB ARG A 7 0.038 -7.817 -0.876 1.00 1.00 C ATOM 73 CG ARG A 7 0.030 -9.203 -0.227 1.00 1.00 C ATOM 74 CD ARG A 7 -1.325 -9.456 0.440 1.00 1.00 C ATOM 75 NE ARG A 7 -1.734 -10.846 0.231 1.00 1.00 N ATOM 76 CZ ARG A 7 -1.026 -11.857 0.698 1.00 1.00 C ATOM 77 NH1 ARG A 7 0.048 -11.642 1.364 1.00 1.00 N ATOM 78 NH2 ARG A 7 -1.421 -13.060 0.498 1.00 1.00 N ATOM 0 H ARG A 7 -1.150 -7.192 1.202 1.00 1.00 H new ATOM 0 HA ARG A 7 1.500 -7.188 0.580 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.973 -7.537 -1.171 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.642 -7.833 -1.783 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.224 -9.968 -0.979 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.828 -9.273 0.512 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.260 -9.244 1.507 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -2.075 -8.782 0.026 1.00 1.00 H new ATOM 0 HE ARG A 7 -2.590 -11.038 -0.290 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.359 -10.686 1.535 1.00 1.00 H new ATOM 0 HH12 ARG A 7 0.591 -12.427 1.723 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.281 -13.235 -0.021 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -0.875 -13.843 0.858 1.00 1.00 H new HETATM 92 N ABA A 8 -0.019 -4.720 -1.002 1.00 1.00 N HETATM 93 CA ABA A 8 0.236 -3.465 -1.698 1.00 1.00 C HETATM 94 C ABA A 8 0.608 -2.379 -0.683 1.00 1.00 C HETATM 95 O ABA A 8 1.697 -1.815 -0.737 1.00 1.00 O HETATM 96 CB ABA A 8 -1.002 -3.051 -2.505 1.00 1.00 C HETATM 97 CG ABA A 8 -0.968 -1.607 -2.748 1.00 1.00 C HETATM 0 HG2 ABA A 8 -0.963 -1.078 -1.795 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -1.909 -3.318 -1.962 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -1.028 -3.589 -3.453 1.00 1.00 H new HETATM 0 HA ABA A 8 1.068 -3.597 -2.390 1.00 1.00 H new ATOM 103 N ASN A 9 -0.302 -2.102 0.244 1.00 1.00 N ATOM 104 CA ASN A 9 -0.063 -1.088 1.276 1.00 1.00 C ATOM 105 C ASN A 9 1.361 -1.192 1.850 1.00 1.00 C ATOM 106 O ASN A 9 1.998 -0.175 2.136 1.00 1.00 O ATOM 107 CB ASN A 9 -1.093 -1.256 2.400 1.00 1.00 C ATOM 108 CG ASN A 9 -1.360 0.079 3.081 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.458 0.673 3.663 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.547 0.597 3.037 1.00 1.00 N ATOM 0 H ASN A 9 -1.211 -2.561 0.306 1.00 1.00 H new ATOM 0 HA ASN A 9 -0.166 -0.103 0.820 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -2.022 -1.656 1.993 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.728 -1.978 3.131 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.728 1.495 3.485 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.300 0.107 2.554 1.00 1.00 H new ATOM 117 N TYR A 10 1.854 -2.419 2.017 1.00 1.00 N ATOM 118 CA TYR A 10 3.202 -2.630 2.560 1.00 1.00 C ATOM 119 C TYR A 10 4.267 -2.485 1.470 1.00 1.00 C ATOM 120 O TYR A 10 5.434 -2.209 1.760 1.00 1.00 O ATOM 121 CB TYR A 10 3.298 -4.026 3.185 1.00 1.00 C ATOM 122 CG TYR A 10 2.747 -3.983 4.587 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.386 -3.745 4.789 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.597 -4.169 5.681 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.871 -3.694 6.092 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.084 -4.117 6.981 1.00 1.00 C ATOM 127 CZ TYR A 10 1.723 -3.878 7.187 1.00 1.00 C ATOM 128 OH TYR A 10 1.219 -3.825 8.469 1.00 1.00 O ATOM 0 H TYR A 10 1.349 -3.275 1.788 1.00 1.00 H new ATOM 0 HA TYR A 10 3.382 -1.871 3.321 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.740 -4.745 2.585 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.336 -4.360 3.200 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.731 -3.600 3.943 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.649 -4.353 5.522 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.182 -3.513 6.251 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.740 -4.262 7.826 1.00 1.00 H new ATOM 0 HH TYR A 10 1.944 -3.974 9.112 1.00 1.00 H new ATOM 138 N ASP A 11 3.860 -2.677 0.226 1.00 1.00 N ATOM 139 CA ASP A 11 4.783 -2.573 -0.901 1.00 1.00 C ATOM 140 C ASP A 11 4.730 -1.176 -1.530 1.00 1.00 C ATOM 141 O ASP A 11 5.692 -0.730 -2.154 1.00 1.00 O ATOM 142 CB ASP A 11 4.425 -3.636 -1.940 1.00 1.00 C ATOM 143 CG ASP A 11 5.525 -3.761 -2.981 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.682 -3.772 -2.600 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.194 -3.867 -4.145 1.00 1.00 O ATOM 0 H ASP A 11 2.900 -2.905 -0.032 1.00 1.00 H new ATOM 0 HA ASP A 11 5.799 -2.736 -0.542 1.00 1.00 H new ATOM 0 HB2 ASP A 11 4.273 -4.596 -1.447 1.00 1.00 H new ATOM 0 HB3 ASP A 11 3.485 -3.375 -2.426 1.00 1.00 H new ATOM 150 N HIS A 12 3.601 -0.498 -1.361 1.00 1.00 N ATOM 151 CA HIS A 12 3.423 0.845 -1.914 1.00 1.00 C ATOM 152 C HIS A 12 3.079 1.856 -0.814 1.00 1.00 C ATOM 153 O HIS A 12 2.031 2.508 -0.852 1.00 1.00 O ATOM 154 CB HIS A 12 2.313 0.818 -2.967 1.00 1.00 C ATOM 155 CG HIS A 12 2.723 -0.084 -4.090 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.302 0.400 -5.248 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.670 -1.446 -4.235 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.577 -0.653 -6.035 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.216 -1.805 -5.465 1.00 1.00 N ATOM 0 H HIS A 12 2.795 -0.853 -0.847 1.00 1.00 H new ATOM 0 HA HIS A 12 4.360 1.157 -2.375 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.382 0.466 -2.523 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.126 1.824 -3.342 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.267 -2.135 -3.507 1.00 1.00 H new ATOM 0 HE1 HIS A 12 4.035 -0.577 -7.010 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.318 -2.745 -5.848 1.00 1.00 H new ATOM 167 N PRO A 13 3.940 2.011 0.155 1.00 1.00 N ATOM 168 CA PRO A 13 3.720 2.976 1.274 1.00 1.00 C ATOM 169 C PRO A 13 3.584 4.409 0.762 1.00 1.00 C ATOM 170 O PRO A 13 2.818 5.207 1.305 1.00 1.00 O ATOM 171 CB PRO A 13 4.968 2.814 2.154 1.00 1.00 C ATOM 172 CG PRO A 13 5.989 2.143 1.293 1.00 1.00 C ATOM 173 CD PRO A 13 5.215 1.293 0.293 1.00 1.00 C ATOM 0 HA PRO A 13 2.796 2.778 1.817 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.327 3.781 2.505 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.748 2.216 3.038 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.609 2.879 0.780 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.658 1.525 1.893 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.739 1.216 -0.660 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.067 0.277 0.658 1.00 1.00 H new ATOM 181 N GLU A 14 4.329 4.716 -0.295 1.00 1.00 N ATOM 182 CA GLU A 14 4.307 6.047 -0.907 1.00 1.00 C ATOM 183 C GLU A 14 2.891 6.460 -1.319 1.00 1.00 C ATOM 184 O GLU A 14 2.595 7.651 -1.438 1.00 1.00 O ATOM 185 CB GLU A 14 5.210 6.047 -2.142 1.00 1.00 C ATOM 186 CG GLU A 14 4.951 4.774 -2.964 1.00 1.00 C ATOM 187 CD GLU A 14 6.208 3.928 -3.026 1.00 1.00 C ATOM 188 OE1 GLU A 14 7.061 4.229 -3.836 1.00 1.00 O ATOM 189 OE2 GLU A 14 6.307 2.992 -2.260 1.00 1.00 O ATOM 0 H GLU A 14 4.961 4.058 -0.751 1.00 1.00 H new ATOM 0 HA GLU A 14 4.665 6.764 -0.168 1.00 1.00 H new ATOM 0 HB2 GLU A 14 5.015 6.931 -2.749 1.00 1.00 H new ATOM 0 HB3 GLU A 14 6.257 6.092 -1.841 1.00 1.00 H new ATOM 0 HG2 GLU A 14 4.140 4.201 -2.515 1.00 1.00 H new ATOM 0 HG3 GLU A 14 4.633 5.041 -3.972 1.00 1.00 H new ATOM 196 N ILE A 15 2.024 5.478 -1.545 1.00 1.00 N ATOM 197 CA ILE A 15 0.647 5.767 -1.949 1.00 1.00 C ATOM 198 C ILE A 15 -0.293 5.689 -0.746 1.00 1.00 C ATOM 199 O ILE A 15 -1.153 6.549 -0.557 1.00 1.00 O ATOM 200 CB ILE A 15 0.198 4.796 -3.060 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.485 3.559 -2.461 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.412 4.347 -3.876 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.807 2.562 -3.578 1.00 1.00 C ATOM 0 H ILE A 15 2.244 4.486 -1.457 1.00 1.00 H new ATOM 0 HA ILE A 15 0.607 6.782 -2.345 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.512 5.318 -3.701 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.166 3.094 -1.720 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.399 3.850 -1.944 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.090 3.661 -4.660 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.888 5.217 -4.328 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.124 3.843 -3.222 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.292 1.683 -3.153 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.474 3.030 -4.302 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.116 2.262 -4.075 1.00 1.00 H new ATOM 215 N CYS A 16 -0.120 4.655 0.068 1.00 1.00 N ATOM 216 CA CYS A 16 -0.953 4.474 1.256 1.00 1.00 C ATOM 217 C CYS A 16 -0.561 5.456 2.360 1.00 1.00 C ATOM 218 O CYS A 16 -1.419 5.955 3.084 1.00 1.00 O ATOM 219 CB CYS A 16 -0.811 3.043 1.770 1.00 1.00 C ATOM 220 SG CYS A 16 -1.763 1.914 0.716 1.00 1.00 S ATOM 0 H CYS A 16 0.585 3.931 -0.069 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.989 4.667 0.978 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.239 2.751 1.775 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.165 2.980 2.799 1.00 1.00 H new HETATM 225 N NH2 A 17 0.687 5.764 2.543 1.00 1.00 N TER 228 NH2 A 17