USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 63:sc= 0.572! USER MOD Single : A 9 ASN : amide:sc= -1.87! C(o=-1.9!,f=-5.6!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.607 F(o=-2.3!,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.308 2.494 -2.441 1.00 1.00 N ATOM 2 CA GLY A 1 -6.331 1.815 -1.587 1.00 1.00 C ATOM 3 C GLY A 1 -5.655 0.908 -0.560 1.00 1.00 C ATOM 4 O GLY A 1 -6.275 0.497 0.424 1.00 1.00 O ATOM 0 H1 GLY A 1 -5.785 3.106 -3.133 1.00 1.00 H new ATOM 0 H2 GLY A 1 -4.683 3.070 -1.842 1.00 1.00 H new ATOM 0 H3 GLY A 1 -4.744 1.778 -2.942 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -6.940 2.561 -1.077 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -7.004 1.228 -2.212 1.00 1.00 H new HETATM 10 N ABA A 2 -4.385 0.600 -0.790 1.00 1.00 N HETATM 11 CA ABA A 2 -3.627 -0.264 0.112 1.00 1.00 C HETATM 12 C ABA A 2 -3.447 0.374 1.496 1.00 1.00 C HETATM 13 O ABA A 2 -2.333 0.507 2.001 1.00 1.00 O HETATM 14 CB ABA A 2 -2.265 -0.593 -0.515 1.00 1.00 C HETATM 15 CG ABA A 2 -2.244 -1.996 -0.907 1.00 1.00 C HETATM 0 HG2 ABA A 2 -2.403 -2.622 -0.029 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -1.465 -0.390 0.197 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -2.088 0.042 -1.383 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.191 -1.185 0.256 1.00 1.00 H new ATOM 21 N CYS A 3 -4.563 0.745 2.114 1.00 1.00 N ATOM 22 CA CYS A 3 -4.538 1.336 3.453 1.00 1.00 C ATOM 23 C CYS A 3 -4.794 0.246 4.483 1.00 1.00 C ATOM 24 O CYS A 3 -4.275 0.281 5.595 1.00 1.00 O ATOM 25 CB CYS A 3 -5.603 2.424 3.577 1.00 1.00 C ATOM 26 SG CYS A 3 -4.792 4.011 3.902 1.00 1.00 S ATOM 0 H CYS A 3 -5.496 0.649 1.713 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.561 1.788 3.626 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.190 2.482 2.660 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.295 2.183 4.384 1.00 1.00 H new ATOM 31 N SER A 4 -5.590 -0.731 4.073 1.00 1.00 N ATOM 32 CA SER A 4 -5.920 -1.876 4.923 1.00 1.00 C ATOM 33 C SER A 4 -5.413 -3.157 4.261 1.00 1.00 C ATOM 34 O SER A 4 -5.919 -4.251 4.521 1.00 1.00 O ATOM 35 CB SER A 4 -7.435 -1.970 5.119 1.00 1.00 C ATOM 36 OG SER A 4 -7.985 -2.817 4.111 1.00 1.00 O ATOM 0 H SER A 4 -6.024 -0.757 3.150 1.00 1.00 H new ATOM 0 HA SER A 4 -5.445 -1.747 5.896 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.662 -2.367 6.108 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.884 -0.978 5.063 1.00 1.00 H new ATOM 0 HG SER A 4 -7.626 -3.723 4.214 1.00 1.00 H new ATOM 42 N ASP A 5 -4.424 -2.999 3.385 1.00 1.00 N ATOM 43 CA ASP A 5 -3.853 -4.124 2.653 1.00 1.00 C ATOM 44 C ASP A 5 -2.317 -4.096 2.708 1.00 1.00 C ATOM 45 O ASP A 5 -1.671 -3.297 2.026 1.00 1.00 O ATOM 46 CB ASP A 5 -4.332 -4.049 1.198 1.00 1.00 C ATOM 47 CG ASP A 5 -4.024 -5.333 0.454 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.909 -5.806 0.545 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.919 -5.823 -0.208 1.00 1.00 O ATOM 0 H ASP A 5 -4.000 -2.098 3.165 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.182 -5.057 3.111 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.405 -3.860 1.175 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.850 -3.210 0.696 1.00 1.00 H new ATOM 54 N PRO A 6 -1.733 -4.958 3.502 1.00 1.00 N ATOM 55 CA PRO A 6 -0.253 -5.043 3.652 1.00 1.00 C ATOM 56 C PRO A 6 0.398 -5.839 2.519 1.00 1.00 C ATOM 57 O PRO A 6 1.611 -6.051 2.512 1.00 1.00 O ATOM 58 CB PRO A 6 -0.084 -5.751 4.997 1.00 1.00 C ATOM 59 CG PRO A 6 -1.294 -6.617 5.143 1.00 1.00 C ATOM 60 CD PRO A 6 -2.422 -5.949 4.349 1.00 1.00 C ATOM 0 HA PRO A 6 0.229 -4.066 3.612 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.829 -6.345 5.016 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.014 -5.032 5.814 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.098 -7.620 4.765 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.570 -6.720 6.192 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.969 -6.675 3.747 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.146 -5.473 5.010 1.00 1.00 H new ATOM 68 N ARG A 7 -0.419 -6.293 1.577 1.00 1.00 N ATOM 69 CA ARG A 7 0.084 -7.081 0.452 1.00 1.00 C ATOM 70 C ARG A 7 0.334 -6.205 -0.775 1.00 1.00 C ATOM 71 O ARG A 7 1.321 -6.392 -1.490 1.00 1.00 O ATOM 72 CB ARG A 7 -0.925 -8.171 0.096 1.00 1.00 C ATOM 73 CG ARG A 7 -0.234 -9.262 -0.730 1.00 1.00 C ATOM 74 CD ARG A 7 -1.105 -10.516 -0.741 1.00 1.00 C ATOM 75 NE ARG A 7 -1.317 -10.979 0.631 1.00 1.00 N ATOM 76 CZ ARG A 7 -1.667 -12.215 0.903 1.00 1.00 C ATOM 77 NH1 ARG A 7 -1.860 -13.059 -0.042 1.00 1.00 N ATOM 78 NH2 ARG A 7 -1.820 -12.575 2.123 1.00 1.00 N ATOM 0 H ARG A 7 -1.426 -6.132 1.566 1.00 1.00 H new ATOM 0 HA ARG A 7 1.031 -7.530 0.753 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.347 -8.601 1.005 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.754 -7.743 -0.469 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.068 -8.912 -1.749 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.745 -9.489 -0.307 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.063 -10.302 -1.215 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.626 -11.298 -1.330 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.189 -10.321 1.400 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.742 -12.772 -1.014 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.132 -14.017 0.178 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.670 -11.903 2.876 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.092 -13.534 2.342 1.00 1.00 H new HETATM 92 N ABA A 8 -0.568 -5.259 -1.024 1.00 1.00 N HETATM 93 CA ABA A 8 -0.432 -4.371 -2.175 1.00 1.00 C HETATM 94 C ABA A 8 0.609 -3.281 -1.906 1.00 1.00 C HETATM 95 O ABA A 8 1.306 -2.837 -2.816 1.00 1.00 O HETATM 96 CB ABA A 8 -1.796 -3.739 -2.503 1.00 1.00 C HETATM 97 CG ABA A 8 -1.802 -2.332 -2.125 1.00 1.00 C HETATM 0 HG3 ABA A 8 -1.023 -1.804 -2.675 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -2.588 -4.269 -1.973 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -2.004 -3.838 -3.568 1.00 1.00 H new HETATM 0 HA ABA A 8 -0.091 -4.956 -3.029 1.00 1.00 H new ATOM 103 N ASN A 9 0.696 -2.841 -0.656 1.00 1.00 N ATOM 104 CA ASN A 9 1.646 -1.792 -0.292 1.00 1.00 C ATOM 105 C ASN A 9 3.080 -2.196 -0.649 1.00 1.00 C ATOM 106 O ASN A 9 3.521 -3.306 -0.345 1.00 1.00 O ATOM 107 CB ASN A 9 1.535 -1.488 1.211 1.00 1.00 C ATOM 108 CG ASN A 9 2.517 -2.337 2.013 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.131 -3.337 2.607 1.00 1.00 O ATOM 110 ND2 ASN A 9 3.768 -1.998 2.067 1.00 1.00 N ATOM 0 H ASN A 9 0.128 -3.189 0.116 1.00 1.00 H new ATOM 0 HA ASN A 9 1.401 -0.894 -0.860 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.734 -0.431 1.388 1.00 1.00 H new ATOM 0 HB3 ASN A 9 0.518 -1.683 1.551 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.427 -2.563 2.603 1.00 1.00 H new ATOM 0 HD22 ASN A 9 4.093 -1.166 1.574 1.00 1.00 H new ATOM 117 N TYR A 10 3.803 -1.289 -1.293 1.00 1.00 N ATOM 118 CA TYR A 10 5.180 -1.555 -1.677 1.00 1.00 C ATOM 119 C TYR A 10 6.136 -1.076 -0.583 1.00 1.00 C ATOM 120 O TYR A 10 5.703 -0.670 0.495 1.00 1.00 O ATOM 121 CB TYR A 10 5.510 -0.856 -3.005 1.00 1.00 C ATOM 122 CG TYR A 10 4.308 -0.104 -3.535 1.00 1.00 C ATOM 123 CD1 TYR A 10 3.117 -0.784 -3.820 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.391 1.274 -3.750 1.00 1.00 C ATOM 125 CE1 TYR A 10 2.009 -0.083 -4.318 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.283 1.974 -4.249 1.00 1.00 C ATOM 127 CZ TYR A 10 2.095 1.295 -4.532 1.00 1.00 C ATOM 128 OH TYR A 10 1.007 1.986 -5.017 1.00 1.00 O ATOM 0 H TYR A 10 3.459 -0.366 -1.559 1.00 1.00 H new ATOM 0 HA TYR A 10 5.301 -2.630 -1.807 1.00 1.00 H new ATOM 0 HB2 TYR A 10 6.341 -0.165 -2.860 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.834 -1.595 -3.738 1.00 1.00 H new ATOM 0 HD1 TYR A 10 3.052 -1.849 -3.656 1.00 1.00 H new ATOM 0 HD2 TYR A 10 5.309 1.800 -3.532 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.090 -0.608 -4.536 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.348 3.039 -4.415 1.00 1.00 H new ATOM 0 HH TYR A 10 1.235 2.935 -5.107 1.00 1.00 H new ATOM 138 N ASP A 11 7.431 -1.115 -0.870 1.00 1.00 N ATOM 139 CA ASP A 11 8.439 -0.679 0.100 1.00 1.00 C ATOM 140 C ASP A 11 8.470 0.849 0.213 1.00 1.00 C ATOM 141 O ASP A 11 9.212 1.416 1.016 1.00 1.00 O ATOM 142 CB ASP A 11 9.812 -1.206 -0.331 1.00 1.00 C ATOM 143 CG ASP A 11 10.378 -2.124 0.739 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.632 -1.649 1.827 1.00 1.00 O ATOM 145 OD2 ASP A 11 10.541 -3.296 0.464 1.00 1.00 O ATOM 0 H ASP A 11 7.811 -1.441 -1.759 1.00 1.00 H new ATOM 0 HA ASP A 11 8.182 -1.080 1.080 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.724 -1.745 -1.274 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.493 -0.372 -0.503 1.00 1.00 H new ATOM 150 N HIS A 12 7.650 1.497 -0.598 1.00 1.00 N ATOM 151 CA HIS A 12 7.557 2.957 -0.606 1.00 1.00 C ATOM 152 C HIS A 12 6.265 3.396 -1.307 1.00 1.00 C ATOM 153 O HIS A 12 6.281 3.835 -2.456 1.00 1.00 O ATOM 154 CB HIS A 12 8.782 3.558 -1.312 1.00 1.00 C ATOM 155 CG HIS A 12 9.013 2.875 -2.631 1.00 1.00 C ATOM 156 ND1 HIS A 12 8.275 1.960 -3.329 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 10.139 3.114 -3.397 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.929 1.631 -4.515 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 10.051 2.356 -4.505 1.00 1.00 N flip ATOM 0 H HIS A 12 7.033 1.035 -1.266 1.00 1.00 H new ATOM 0 HA HIS A 12 7.536 3.319 0.422 1.00 1.00 H new ATOM 0 HB2 HIS A 12 8.631 4.626 -1.470 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.663 3.450 -0.680 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.945 3.789 -3.150 1.00 1.00 H new ATOM 0 HE1 HIS A 12 8.600 0.940 -5.277 1.00 1.00 H new ATOM 0 HE2 HIS A 12 10.753 2.337 -5.245 1.00 1.00 H new ATOM 167 N PRO A 13 5.147 3.256 -0.644 1.00 1.00 N ATOM 168 CA PRO A 13 3.822 3.616 -1.219 1.00 1.00 C ATOM 169 C PRO A 13 3.489 5.107 -1.086 1.00 1.00 C ATOM 170 O PRO A 13 4.265 5.886 -0.534 1.00 1.00 O ATOM 171 CB PRO A 13 2.853 2.760 -0.404 1.00 1.00 C ATOM 172 CG PRO A 13 3.504 2.590 0.935 1.00 1.00 C ATOM 173 CD PRO A 13 5.018 2.735 0.728 1.00 1.00 C ATOM 0 HA PRO A 13 3.780 3.434 -2.293 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.882 3.246 -0.310 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.682 1.796 -0.883 1.00 1.00 H new ATOM 0 HG2 PRO A 13 3.139 3.339 1.638 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.266 1.614 1.357 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.456 3.418 1.456 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.529 1.779 0.841 1.00 1.00 H new ATOM 181 N GLU A 14 2.321 5.489 -1.599 1.00 1.00 N ATOM 182 CA GLU A 14 1.878 6.882 -1.544 1.00 1.00 C ATOM 183 C GLU A 14 0.352 6.962 -1.474 1.00 1.00 C ATOM 184 O GLU A 14 -0.347 6.158 -2.089 1.00 1.00 O ATOM 185 CB GLU A 14 2.377 7.622 -2.790 1.00 1.00 C ATOM 186 CG GLU A 14 3.452 8.642 -2.396 1.00 1.00 C ATOM 187 CD GLU A 14 4.501 8.749 -3.492 1.00 1.00 C ATOM 188 OE1 GLU A 14 4.143 9.109 -4.599 1.00 1.00 O ATOM 189 OE2 GLU A 14 5.650 8.464 -3.215 1.00 1.00 O ATOM 0 H GLU A 14 1.665 4.856 -2.057 1.00 1.00 H new ATOM 0 HA GLU A 14 2.289 7.347 -0.648 1.00 1.00 H new ATOM 0 HB2 GLU A 14 2.785 6.910 -3.508 1.00 1.00 H new ATOM 0 HB3 GLU A 14 1.545 8.128 -3.280 1.00 1.00 H new ATOM 0 HG2 GLU A 14 2.994 9.616 -2.225 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.923 8.342 -1.460 1.00 1.00 H new ATOM 196 N ILE A 15 -0.152 7.946 -0.734 1.00 1.00 N ATOM 197 CA ILE A 15 -1.597 8.146 -0.590 1.00 1.00 C ATOM 198 C ILE A 15 -2.306 6.861 -0.147 1.00 1.00 C ATOM 199 O ILE A 15 -2.830 6.098 -0.967 1.00 1.00 O ATOM 200 CB ILE A 15 -2.178 8.637 -1.914 1.00 1.00 C ATOM 201 CG1 ILE A 15 -1.577 10.003 -2.264 1.00 1.00 C ATOM 202 CG2 ILE A 15 -3.700 8.763 -1.801 1.00 1.00 C ATOM 203 CD1 ILE A 15 -2.209 11.095 -1.394 1.00 1.00 C ATOM 0 H ILE A 15 0.418 8.620 -0.223 1.00 1.00 H new ATOM 0 HA ILE A 15 -1.761 8.895 0.185 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.935 7.920 -2.698 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -0.498 9.984 -2.111 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.746 10.224 -3.318 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -4.107 9.114 -2.749 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -4.129 7.790 -1.559 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -3.949 9.475 -1.014 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.775 12.061 -1.651 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -3.285 11.122 -1.569 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -2.018 10.879 -0.343 1.00 1.00 H new ATOM 215 N CYS A 16 -2.328 6.643 1.161 1.00 1.00 N ATOM 216 CA CYS A 16 -2.976 5.464 1.745 1.00 1.00 C ATOM 217 C CYS A 16 -2.172 4.194 1.475 1.00 1.00 C ATOM 218 O CYS A 16 -1.691 3.980 0.367 1.00 1.00 O ATOM 219 CB CYS A 16 -4.390 5.296 1.183 1.00 1.00 C ATOM 220 SG CYS A 16 -5.591 5.276 2.541 1.00 1.00 S ATOM 0 H CYS A 16 -1.903 7.268 1.846 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.027 5.621 2.822 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -4.618 6.111 0.496 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.457 4.370 0.612 1.00 1.00 H new HETATM 225 N NH2 A 17 -2.014 3.328 2.426 1.00 1.00 N TER 228 NH2 A 17