USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 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 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+ -107:sc= 0.0969 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00563 USER MOD Single : A 9 ASN : amide:sc= -3.42 X(o=-3.4,f=-3.8!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.907 F(o=-2.5,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.650 1.414 -2.740 1.00 1.00 N ATOM 2 CA GLY A 1 -6.162 1.506 -2.666 1.00 1.00 C ATOM 3 C GLY A 1 -5.663 0.717 -1.460 1.00 1.00 C ATOM 4 O GLY A 1 -6.409 0.489 -0.505 1.00 1.00 O ATOM 0 H1 GLY A 1 -7.920 0.788 -3.525 1.00 1.00 H new ATOM 0 H2 GLY A 1 -8.019 1.028 -1.847 1.00 1.00 H new ATOM 0 H3 GLY A 1 -8.049 2.361 -2.899 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -5.717 1.114 -3.580 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -5.855 2.549 -2.584 1.00 1.00 H new HETATM 10 N ABA A 2 -4.401 0.292 -1.506 1.00 1.00 N HETATM 11 CA ABA A 2 -3.813 -0.481 -0.408 1.00 1.00 C HETATM 12 C ABA A 2 -3.844 0.310 0.909 1.00 1.00 C HETATM 13 O ABA A 2 -2.807 0.689 1.448 1.00 1.00 O HETATM 14 CB ABA A 2 -2.366 -0.851 -0.764 1.00 1.00 C HETATM 15 CG ABA A 2 -2.281 -2.269 -1.093 1.00 1.00 C HETATM 0 HG2 ABA A 2 -2.602 -2.861 -0.236 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -1.707 -0.623 0.074 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -2.026 -0.252 -1.609 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.402 -1.387 -0.268 1.00 1.00 H new ATOM 21 N CYS A 3 -5.048 0.559 1.415 1.00 1.00 N ATOM 22 CA CYS A 3 -5.214 1.307 2.666 1.00 1.00 C ATOM 23 C CYS A 3 -5.267 0.359 3.862 1.00 1.00 C ATOM 24 O CYS A 3 -4.686 0.632 4.911 1.00 1.00 O ATOM 25 CB CYS A 3 -6.504 2.130 2.614 1.00 1.00 C ATOM 26 SG CYS A 3 -6.102 3.894 2.710 1.00 1.00 S ATOM 0 H CYS A 3 -5.922 0.257 0.984 1.00 1.00 H new ATOM 0 HA CYS A 3 -4.358 1.972 2.782 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.045 1.919 1.691 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.159 1.850 3.439 1.00 1.00 H new ATOM 31 N SER A 4 -5.967 -0.757 3.697 1.00 1.00 N ATOM 32 CA SER A 4 -6.095 -1.746 4.771 1.00 1.00 C ATOM 33 C SER A 4 -5.325 -3.018 4.428 1.00 1.00 C ATOM 34 O SER A 4 -5.361 -4.001 5.172 1.00 1.00 O ATOM 35 CB SER A 4 -7.565 -2.087 4.982 1.00 1.00 C ATOM 36 OG SER A 4 -8.197 -2.202 3.712 1.00 1.00 O ATOM 0 H SER A 4 -6.454 -1.003 2.835 1.00 1.00 H new ATOM 0 HA SER A 4 -5.679 -1.320 5.684 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.660 -3.021 5.536 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.050 -1.313 5.576 1.00 1.00 H new ATOM 0 HG SER A 4 -9.144 -2.423 3.836 1.00 1.00 H new ATOM 42 N ASP A 5 -4.625 -2.994 3.298 1.00 1.00 N ATOM 43 CA ASP A 5 -3.849 -4.150 2.867 1.00 1.00 C ATOM 44 C ASP A 5 -2.345 -3.856 2.906 1.00 1.00 C ATOM 45 O ASP A 5 -1.821 -3.107 2.076 1.00 1.00 O ATOM 46 CB ASP A 5 -4.248 -4.555 1.446 1.00 1.00 C ATOM 47 CG ASP A 5 -3.345 -5.679 0.959 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.917 -6.470 1.779 1.00 1.00 O ATOM 49 OD2 ASP A 5 -3.094 -5.740 -0.226 1.00 1.00 O ATOM 0 H ASP A 5 -4.579 -2.193 2.669 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.062 -4.967 3.556 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.289 -4.879 1.429 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -4.170 -3.697 0.778 1.00 1.00 H new ATOM 54 N PRO A 6 -1.644 -4.447 3.834 1.00 1.00 N ATOM 55 CA PRO A 6 -0.174 -4.267 3.960 1.00 1.00 C ATOM 56 C PRO A 6 0.581 -5.119 2.937 1.00 1.00 C ATOM 57 O PRO A 6 1.799 -5.007 2.788 1.00 1.00 O ATOM 58 CB PRO A 6 0.118 -4.722 5.391 1.00 1.00 C ATOM 59 CG PRO A 6 -0.956 -5.706 5.724 1.00 1.00 C ATOM 60 CD PRO A 6 -2.175 -5.351 4.870 1.00 1.00 C ATOM 0 HA PRO A 6 0.146 -3.243 3.769 1.00 1.00 H new ATOM 0 HB2 PRO A 6 1.105 -5.179 5.464 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.105 -3.879 6.081 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.624 -6.723 5.516 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.203 -5.662 6.785 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.624 -6.241 4.429 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.949 -4.864 5.464 1.00 1.00 H new ATOM 68 N ARG A 7 -0.161 -5.972 2.236 1.00 1.00 N ATOM 69 CA ARG A 7 0.433 -6.848 1.229 1.00 1.00 C ATOM 70 C ARG A 7 0.778 -6.070 -0.044 1.00 1.00 C ATOM 71 O ARG A 7 1.934 -6.052 -0.472 1.00 1.00 O ATOM 72 CB ARG A 7 -0.538 -7.987 0.900 1.00 1.00 C ATOM 73 CG ARG A 7 0.251 -9.258 0.560 1.00 1.00 C ATOM 74 CD ARG A 7 -0.440 -10.467 1.188 1.00 1.00 C ATOM 75 NE ARG A 7 -0.396 -10.359 2.649 1.00 1.00 N ATOM 76 CZ ARG A 7 0.458 -11.047 3.380 1.00 1.00 C ATOM 77 NH1 ARG A 7 1.329 -11.811 2.828 1.00 1.00 N ATOM 78 NH2 ARG A 7 0.427 -10.940 4.657 1.00 1.00 N ATOM 0 H ARG A 7 -1.170 -6.076 2.345 1.00 1.00 H new ATOM 0 HA ARG A 7 1.357 -7.261 1.633 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.197 -8.172 1.748 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.172 -7.706 0.059 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.314 -9.382 -0.521 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.272 -9.176 0.931 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.474 -10.523 0.849 1.00 1.00 H new ATOM 0 HD3 ARG A 7 0.051 -11.386 0.867 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.049 -9.730 3.116 1.00 1.00 H new ATOM 0 HH11 ARG A 7 1.366 -11.891 1.812 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.984 -12.338 3.405 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -0.255 -10.326 5.101 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.085 -11.469 5.229 1.00 1.00 H new HETATM 92 N ABA A 8 -0.222 -5.428 -0.646 1.00 1.00 N HETATM 93 CA ABA A 8 0.005 -4.656 -1.870 1.00 1.00 C HETATM 94 C ABA A 8 1.008 -3.523 -1.622 1.00 1.00 C HETATM 95 O ABA A 8 1.820 -3.202 -2.485 1.00 1.00 O HETATM 96 CB ABA A 8 -1.332 -4.084 -2.381 1.00 1.00 C HETATM 97 CG ABA A 8 -1.431 -2.668 -2.047 1.00 1.00 C HETATM 0 HG3 ABA A 8 -0.608 -2.126 -2.513 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -2.164 -4.630 -1.936 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -1.405 -4.217 -3.460 1.00 1.00 H new HETATM 0 HA ABA A 8 0.424 -5.319 -2.627 1.00 1.00 H new ATOM 103 N ASN A 9 0.932 -2.921 -0.441 1.00 1.00 N ATOM 104 CA ASN A 9 1.823 -1.817 -0.073 1.00 1.00 C ATOM 105 C ASN A 9 3.286 -2.128 -0.428 1.00 1.00 C ATOM 106 O ASN A 9 3.896 -3.022 0.162 1.00 1.00 O ATOM 107 CB ASN A 9 1.688 -1.563 1.436 1.00 1.00 C ATOM 108 CG ASN A 9 2.579 -0.411 1.874 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.110 0.711 2.045 1.00 1.00 O ATOM 110 ND2 ASN A 9 3.839 -0.619 2.070 1.00 1.00 N ATOM 0 H ASN A 9 0.261 -3.177 0.284 1.00 1.00 H new ATOM 0 HA ASN A 9 1.535 -0.929 -0.635 1.00 1.00 H new ATOM 0 HB2 ASN A 9 0.650 -1.338 1.680 1.00 1.00 H new ATOM 0 HB3 ASN A 9 1.956 -2.465 1.986 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.442 0.148 2.366 1.00 1.00 H new ATOM 0 HD22 ASN A 9 4.230 -1.550 1.928 1.00 1.00 H new ATOM 117 N TYR A 10 3.848 -1.384 -1.388 1.00 1.00 N ATOM 118 CA TYR A 10 5.234 -1.596 -1.790 1.00 1.00 C ATOM 119 C TYR A 10 6.188 -0.933 -0.794 1.00 1.00 C ATOM 120 O TYR A 10 5.786 -0.523 0.294 1.00 1.00 O ATOM 121 CB TYR A 10 5.504 -1.020 -3.194 1.00 1.00 C ATOM 122 CG TYR A 10 4.230 -0.572 -3.884 1.00 1.00 C ATOM 123 CD1 TYR A 10 3.210 -1.489 -4.157 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.092 0.762 -4.279 1.00 1.00 C ATOM 125 CE1 TYR A 10 2.046 -1.068 -4.819 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.932 1.180 -4.945 1.00 1.00 C ATOM 127 CZ TYR A 10 1.911 0.265 -5.213 1.00 1.00 C ATOM 128 OH TYR A 10 0.774 0.679 -5.878 1.00 1.00 O ATOM 0 H TYR A 10 3.367 -0.639 -1.893 1.00 1.00 H new ATOM 0 HA TYR A 10 5.405 -2.672 -1.808 1.00 1.00 H new ATOM 0 HB2 TYR A 10 6.188 -0.175 -3.113 1.00 1.00 H new ATOM 0 HB3 TYR A 10 6.000 -1.774 -3.805 1.00 1.00 H new ATOM 0 HD1 TYR A 10 3.318 -2.521 -3.858 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.880 1.471 -4.071 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.255 -1.775 -5.024 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.827 2.210 -5.251 1.00 1.00 H new ATOM 0 HH TYR A 10 0.842 1.636 -6.078 1.00 1.00 H new ATOM 138 N ASP A 11 7.451 -0.817 -1.186 1.00 1.00 N ATOM 139 CA ASP A 11 8.455 -0.190 -0.333 1.00 1.00 C ATOM 140 C ASP A 11 8.070 1.255 -0.021 1.00 1.00 C ATOM 141 O ASP A 11 8.506 1.829 0.977 1.00 1.00 O ATOM 142 CB ASP A 11 9.817 -0.221 -1.036 1.00 1.00 C ATOM 143 CG ASP A 11 10.718 -1.255 -0.390 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.540 -2.421 -0.677 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.573 -0.864 0.380 1.00 1.00 O ATOM 0 H ASP A 11 7.804 -1.147 -2.084 1.00 1.00 H new ATOM 0 HA ASP A 11 8.513 -0.744 0.604 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.684 -0.454 -2.092 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.284 0.762 -0.983 1.00 1.00 H new ATOM 150 N HIS A 12 7.253 1.825 -0.888 1.00 1.00 N ATOM 151 CA HIS A 12 6.804 3.207 -0.720 1.00 1.00 C ATOM 152 C HIS A 12 5.678 3.548 -1.705 1.00 1.00 C ATOM 153 O HIS A 12 5.896 4.251 -2.691 1.00 1.00 O ATOM 154 CB HIS A 12 7.992 4.161 -0.921 1.00 1.00 C ATOM 155 CG HIS A 12 8.673 3.870 -2.228 1.00 1.00 C ATOM 156 ND1 HIS A 12 8.323 3.077 -3.287 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.887 4.442 -2.572 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 9.297 3.154 -4.276 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 10.219 3.990 -3.794 1.00 1.00 N flip ATOM 0 H HIS A 12 6.884 1.358 -1.716 1.00 1.00 H new ATOM 0 HA HIS A 12 6.410 3.323 0.290 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.645 5.194 -0.905 1.00 1.00 H new ATOM 0 HB3 HIS A 12 8.701 4.050 -0.100 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.463 5.127 -1.968 1.00 1.00 H new ATOM 0 HE1 HIS A 12 9.306 2.646 -5.229 1.00 1.00 H new ATOM 0 HE2 HIS A 12 11.070 4.253 -4.291 1.00 1.00 H new ATOM 167 N PRO A 13 4.485 3.065 -1.467 1.00 1.00 N ATOM 168 CA PRO A 13 3.327 3.342 -2.371 1.00 1.00 C ATOM 169 C PRO A 13 2.950 4.826 -2.393 1.00 1.00 C ATOM 170 O PRO A 13 3.412 5.578 -3.248 1.00 1.00 O ATOM 171 CB PRO A 13 2.193 2.478 -1.803 1.00 1.00 C ATOM 172 CG PRO A 13 2.580 2.177 -0.391 1.00 1.00 C ATOM 173 CD PRO A 13 4.107 2.215 -0.327 1.00 1.00 C ATOM 0 HA PRO A 13 3.555 3.103 -3.410 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.241 3.007 -1.843 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.073 1.561 -2.380 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.147 2.908 0.292 1.00 1.00 H new ATOM 0 HG3 PRO A 13 2.206 1.199 -0.089 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.458 2.633 0.617 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.536 1.217 -0.413 1.00 1.00 H new ATOM 181 N GLU A 14 2.109 5.235 -1.453 1.00 1.00 N ATOM 182 CA GLU A 14 1.674 6.630 -1.377 1.00 1.00 C ATOM 183 C GLU A 14 0.968 6.903 -0.047 1.00 1.00 C ATOM 184 O GLU A 14 0.129 7.800 0.054 1.00 1.00 O ATOM 185 CB GLU A 14 0.722 6.929 -2.540 1.00 1.00 C ATOM 186 CG GLU A 14 1.383 7.905 -3.521 1.00 1.00 C ATOM 187 CD GLU A 14 0.323 8.578 -4.378 1.00 1.00 C ATOM 188 OE1 GLU A 14 -0.550 7.881 -4.861 1.00 1.00 O ATOM 189 OE2 GLU A 14 0.391 9.783 -4.530 1.00 1.00 O ATOM 0 H GLU A 14 1.714 4.628 -0.735 1.00 1.00 H new ATOM 0 HA GLU A 14 2.549 7.276 -1.442 1.00 1.00 H new ATOM 0 HB2 GLU A 14 0.461 6.004 -3.054 1.00 1.00 H new ATOM 0 HB3 GLU A 14 -0.207 7.355 -2.160 1.00 1.00 H new ATOM 0 HG2 GLU A 14 1.950 8.657 -2.972 1.00 1.00 H new ATOM 0 HG3 GLU A 14 2.091 7.372 -4.156 1.00 1.00 H new ATOM 196 N ILE A 15 1.311 6.115 0.973 1.00 1.00 N ATOM 197 CA ILE A 15 0.704 6.268 2.297 1.00 1.00 C ATOM 198 C ILE A 15 -0.806 6.504 2.171 1.00 1.00 C ATOM 199 O ILE A 15 -1.428 7.170 3.000 1.00 1.00 O ATOM 200 CB ILE A 15 1.371 7.433 3.031 1.00 1.00 C ATOM 201 CG1 ILE A 15 2.890 7.213 3.082 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.832 7.518 4.461 1.00 1.00 C ATOM 203 CD1 ILE A 15 3.207 5.886 3.779 1.00 1.00 C ATOM 0 H ILE A 15 2.002 5.368 0.909 1.00 1.00 H new ATOM 0 HA ILE A 15 0.856 5.352 2.869 1.00 1.00 H new ATOM 0 HB ILE A 15 1.152 8.359 2.499 1.00 1.00 H new ATOM 0 HG12 ILE A 15 3.299 7.209 2.072 1.00 1.00 H new ATOM 0 HG13 ILE A 15 3.367 8.036 3.615 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.309 8.349 4.981 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.246 7.678 4.435 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.048 6.588 4.987 1.00 1.00 H new ATOM 0 HD11 ILE A 15 4.287 5.740 3.810 1.00 1.00 H new ATOM 0 HD12 ILE A 15 2.815 5.906 4.796 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.746 5.066 3.228 1.00 1.00 H new ATOM 215 N CYS A 16 -1.380 5.951 1.109 1.00 1.00 N ATOM 216 CA CYS A 16 -2.812 6.091 0.839 1.00 1.00 C ATOM 217 C CYS A 16 -3.204 7.557 0.665 1.00 1.00 C ATOM 218 O CYS A 16 -4.384 7.899 0.702 1.00 1.00 O ATOM 219 CB CYS A 16 -3.628 5.470 1.973 1.00 1.00 C ATOM 220 SG CYS A 16 -4.683 4.161 1.300 1.00 1.00 S ATOM 0 H CYS A 16 -0.876 5.398 0.416 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.027 5.566 -0.092 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.963 5.062 2.734 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.238 6.232 2.458 1.00 1.00 H new HETATM 225 N NH2 A 17 -2.282 8.450 0.470 1.00 1.00 N TER 228 NH2 A 17