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+ -140:sc= 0.0404 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -4.12! C(o=-4.1!,f=-4.5!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.283 F(o=-1.3,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.723 1.438 -2.180 1.00 1.00 N ATOM 2 CA GLY A 1 -6.582 0.596 -2.641 1.00 1.00 C ATOM 3 C GLY A 1 -5.974 -0.141 -1.453 1.00 1.00 C ATOM 4 O GLY A 1 -6.678 -0.505 -0.510 1.00 1.00 O ATOM 0 H1 GLY A 1 -8.496 1.386 -2.874 1.00 1.00 H new ATOM 0 H2 GLY A 1 -8.061 1.091 -1.260 1.00 1.00 H new ATOM 0 H3 GLY A 1 -7.410 2.425 -2.084 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -6.924 -0.120 -3.389 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -5.827 1.220 -3.119 1.00 1.00 H new HETATM 10 N ABA A 2 -4.663 -0.357 -1.499 1.00 1.00 N HETATM 11 CA ABA A 2 -3.963 -1.056 -0.420 1.00 1.00 C HETATM 12 C ABA A 2 -4.022 -0.268 0.897 1.00 1.00 C HETATM 13 O ABA A 2 -3.401 -0.654 1.886 1.00 1.00 O HETATM 14 CB ABA A 2 -2.499 -1.293 -0.823 1.00 1.00 C HETATM 15 CG ABA A 2 -2.303 -2.702 -1.134 1.00 1.00 C HETATM 0 HG2 ABA A 2 -2.540 -3.305 -0.257 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -1.834 -0.993 -0.013 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -2.245 -0.680 -1.688 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.461 -2.012 -0.258 1.00 1.00 H new ATOM 21 N CYS A 3 -4.777 0.828 0.912 1.00 1.00 N ATOM 22 CA CYS A 3 -4.903 1.648 2.123 1.00 1.00 C ATOM 23 C CYS A 3 -5.150 0.769 3.346 1.00 1.00 C ATOM 24 O CYS A 3 -4.707 1.081 4.451 1.00 1.00 O ATOM 25 CB CYS A 3 -6.062 2.636 1.972 1.00 1.00 C ATOM 26 SG CYS A 3 -5.413 4.324 1.855 1.00 1.00 S ATOM 0 H CYS A 3 -5.307 1.170 0.110 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.970 2.195 2.260 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.643 2.397 1.081 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.737 2.553 2.824 1.00 1.00 H new ATOM 31 N SER A 4 -5.863 -0.331 3.135 1.00 1.00 N ATOM 32 CA SER A 4 -6.170 -1.264 4.223 1.00 1.00 C ATOM 33 C SER A 4 -5.496 -2.618 3.994 1.00 1.00 C ATOM 34 O SER A 4 -5.917 -3.632 4.556 1.00 1.00 O ATOM 35 CB SER A 4 -7.685 -1.452 4.336 1.00 1.00 C ATOM 36 OG SER A 4 -8.115 -1.005 5.618 1.00 1.00 O ATOM 0 H SER A 4 -6.240 -0.602 2.227 1.00 1.00 H new ATOM 0 HA SER A 4 -5.785 -0.843 5.151 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.193 -0.891 3.552 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.945 -2.501 4.197 1.00 1.00 H new ATOM 0 HG SER A 4 -9.085 -1.121 5.697 1.00 1.00 H new ATOM 42 N ASP A 5 -4.446 -2.627 3.177 1.00 1.00 N ATOM 43 CA ASP A 5 -3.717 -3.863 2.890 1.00 1.00 C ATOM 44 C ASP A 5 -2.200 -3.623 2.925 1.00 1.00 C ATOM 45 O ASP A 5 -1.650 -2.906 2.083 1.00 1.00 O ATOM 46 CB ASP A 5 -4.122 -4.406 1.514 1.00 1.00 C ATOM 47 CG ASP A 5 -3.305 -5.647 1.188 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.256 -6.530 2.021 1.00 1.00 O ATOM 49 OD2 ASP A 5 -2.739 -5.694 0.114 1.00 1.00 O ATOM 0 H ASP A 5 -4.082 -1.800 2.704 1.00 1.00 H new ATOM 0 HA ASP A 5 -3.972 -4.594 3.657 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.185 -4.647 1.507 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.963 -3.644 0.751 1.00 1.00 H new ATOM 54 N PRO A 6 -1.516 -4.211 3.872 1.00 1.00 N ATOM 55 CA PRO A 6 -0.040 -4.059 4.007 1.00 1.00 C ATOM 56 C PRO A 6 0.732 -4.971 3.048 1.00 1.00 C ATOM 57 O PRO A 6 1.958 -4.896 2.960 1.00 1.00 O ATOM 58 CB PRO A 6 0.213 -4.444 5.463 1.00 1.00 C ATOM 59 CG PRO A 6 -0.860 -5.427 5.798 1.00 1.00 C ATOM 60 CD PRO A 6 -2.071 -5.084 4.924 1.00 1.00 C ATOM 0 HA PRO A 6 0.300 -3.054 3.756 1.00 1.00 H new ATOM 0 HB2 PRO A 6 1.203 -4.883 5.588 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.166 -3.572 6.115 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.523 -6.446 5.607 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.119 -5.370 6.855 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.524 -5.980 4.501 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.846 -4.575 5.497 1.00 1.00 H new ATOM 68 N ARG A 7 0.015 -5.834 2.335 1.00 1.00 N ATOM 69 CA ARG A 7 0.662 -6.751 1.396 1.00 1.00 C ATOM 70 C ARG A 7 0.926 -6.071 0.054 1.00 1.00 C ATOM 71 O ARG A 7 2.076 -5.946 -0.363 1.00 1.00 O ATOM 72 CB ARG A 7 -0.201 -8.001 1.200 1.00 1.00 C ATOM 73 CG ARG A 7 0.431 -8.931 0.159 1.00 1.00 C ATOM 74 CD ARG A 7 1.935 -9.091 0.412 1.00 1.00 C ATOM 75 NE ARG A 7 2.220 -9.081 1.848 1.00 1.00 N ATOM 76 CZ ARG A 7 3.448 -8.968 2.317 1.00 1.00 C ATOM 77 NH1 ARG A 7 4.449 -8.890 1.520 1.00 1.00 N ATOM 78 NH2 ARG A 7 3.640 -8.931 3.582 1.00 1.00 N ATOM 0 H ARG A 7 -1.000 -5.920 2.386 1.00 1.00 H new ATOM 0 HA ARG A 7 1.623 -7.046 1.817 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.310 -8.527 2.148 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.202 -7.713 0.879 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.054 -9.907 0.195 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.267 -8.530 -0.841 1.00 1.00 H new ATOM 0 HD2 ARG A 7 2.286 -10.025 -0.027 1.00 1.00 H new ATOM 0 HD3 ARG A 7 2.480 -8.284 -0.078 1.00 1.00 H new ATOM 0 HE ARG A 7 1.445 -9.164 2.506 1.00 1.00 H new ATOM 0 HH11 ARG A 7 4.301 -8.915 0.511 1.00 1.00 H new ATOM 0 HH12 ARG A 7 5.394 -8.803 1.895 1.00 1.00 H new ATOM 0 HH21 ARG A 7 2.846 -8.989 4.220 1.00 1.00 H new ATOM 0 HH22 ARG A 7 4.587 -8.844 3.952 1.00 1.00 H new HETATM 92 N ABA A 8 -0.128 -5.626 -0.623 1.00 1.00 N HETATM 93 CA ABA A 8 0.048 -4.958 -1.911 1.00 1.00 C HETATM 94 C ABA A 8 1.022 -3.786 -1.771 1.00 1.00 C HETATM 95 O ABA A 8 1.828 -3.523 -2.662 1.00 1.00 O HETATM 96 CB ABA A 8 -1.309 -4.471 -2.439 1.00 1.00 C HETATM 97 CG ABA A 8 -1.486 -3.054 -2.134 1.00 1.00 C HETATM 0 HG3 ABA A 8 -0.691 -2.478 -2.607 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -2.113 -5.052 -1.987 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -1.367 -4.629 -3.516 1.00 1.00 H new HETATM 0 HA ABA A 8 0.465 -5.668 -2.625 1.00 1.00 H new ATOM 103 N ASN A 9 0.930 -3.089 -0.642 1.00 1.00 N ATOM 104 CA ASN A 9 1.791 -1.942 -0.369 1.00 1.00 C ATOM 105 C ASN A 9 3.259 -2.267 -0.672 1.00 1.00 C ATOM 106 O ASN A 9 3.835 -3.190 -0.093 1.00 1.00 O ATOM 107 CB ASN A 9 1.622 -1.540 1.106 1.00 1.00 C ATOM 108 CG ASN A 9 2.847 -0.795 1.615 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.833 0.426 1.716 1.00 1.00 O ATOM 110 ND2 ASN A 9 3.910 -1.460 1.942 1.00 1.00 N ATOM 0 H ASN A 9 0.265 -3.300 0.102 1.00 1.00 H new ATOM 0 HA ASN A 9 1.501 -1.114 -1.015 1.00 1.00 H new ATOM 0 HB2 ASN A 9 0.739 -0.911 1.216 1.00 1.00 H new ATOM 0 HB3 ASN A 9 1.456 -2.431 1.712 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.735 -0.967 2.283 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.922 -2.476 1.858 1.00 1.00 H new ATOM 117 N TYR A 10 3.857 -1.498 -1.583 1.00 1.00 N ATOM 118 CA TYR A 10 5.251 -1.706 -1.949 1.00 1.00 C ATOM 119 C TYR A 10 6.164 -1.106 -0.882 1.00 1.00 C ATOM 120 O TYR A 10 5.724 -0.788 0.221 1.00 1.00 O ATOM 121 CB TYR A 10 5.557 -1.058 -3.315 1.00 1.00 C ATOM 122 CG TYR A 10 4.285 -0.659 -4.031 1.00 1.00 C ATOM 123 CD1 TYR A 10 3.254 -1.587 -4.211 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.147 0.641 -4.525 1.00 1.00 C ATOM 125 CE1 TYR A 10 2.085 -1.215 -4.881 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.975 1.012 -5.199 1.00 1.00 C ATOM 127 CZ TYR A 10 1.947 0.083 -5.375 1.00 1.00 C ATOM 128 OH TYR A 10 0.797 0.446 -6.036 1.00 1.00 O ATOM 0 H TYR A 10 3.398 -0.732 -2.076 1.00 1.00 H new ATOM 0 HA TYR A 10 5.432 -2.778 -2.021 1.00 1.00 H new ATOM 0 HB2 TYR A 10 6.186 -0.180 -3.171 1.00 1.00 H new ATOM 0 HB3 TYR A 10 6.121 -1.756 -3.933 1.00 1.00 H new ATOM 0 HD1 TYR A 10 3.361 -2.592 -3.832 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.942 1.359 -4.388 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.289 -1.932 -5.016 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.867 2.016 -5.582 1.00 1.00 H new ATOM 0 HH TYR A 10 0.862 1.383 -6.314 1.00 1.00 H new ATOM 138 N ASP A 11 7.433 -0.936 -1.217 1.00 1.00 N ATOM 139 CA ASP A 11 8.378 -0.356 -0.270 1.00 1.00 C ATOM 140 C ASP A 11 8.031 1.113 -0.001 1.00 1.00 C ATOM 141 O ASP A 11 8.447 1.693 1.001 1.00 1.00 O ATOM 142 CB ASP A 11 9.804 -0.484 -0.822 1.00 1.00 C ATOM 143 CG ASP A 11 10.570 -1.556 -0.063 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.323 -2.719 -0.307 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.401 -1.199 0.748 1.00 1.00 O ATOM 0 H ASP A 11 7.830 -1.186 -2.123 1.00 1.00 H new ATOM 0 HA ASP A 11 8.316 -0.896 0.675 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.770 -0.734 -1.882 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.321 0.472 -0.736 1.00 1.00 H new ATOM 150 N HIS A 12 7.251 1.690 -0.904 1.00 1.00 N ATOM 151 CA HIS A 12 6.825 3.087 -0.771 1.00 1.00 C ATOM 152 C HIS A 12 5.735 3.433 -1.795 1.00 1.00 C ATOM 153 O HIS A 12 5.978 4.165 -2.753 1.00 1.00 O ATOM 154 CB HIS A 12 8.031 4.026 -0.935 1.00 1.00 C ATOM 155 CG HIS A 12 8.847 3.622 -2.131 1.00 1.00 C ATOM 156 ND1 HIS A 12 8.540 2.879 -3.235 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 10.175 3.984 -2.276 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 9.656 2.779 -4.061 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 10.614 3.462 -3.435 1.00 1.00 N flip ATOM 0 H HIS A 12 6.898 1.219 -1.737 1.00 1.00 H new ATOM 0 HA HIS A 12 6.404 3.221 0.226 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.687 5.054 -1.051 1.00 1.00 H new ATOM 0 HB3 HIS A 12 8.649 3.996 -0.038 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.754 4.578 -1.584 1.00 1.00 H new ATOM 0 HE1 HIS A 12 9.730 2.260 -5.005 1.00 1.00 H new ATOM 0 HE2 HIS A 12 11.563 3.575 -3.791 1.00 1.00 H new ATOM 167 N PRO A 13 4.542 2.923 -1.611 1.00 1.00 N ATOM 168 CA PRO A 13 3.407 3.191 -2.544 1.00 1.00 C ATOM 169 C PRO A 13 2.845 4.607 -2.396 1.00 1.00 C ATOM 170 O PRO A 13 2.942 5.426 -3.313 1.00 1.00 O ATOM 171 CB PRO A 13 2.364 2.139 -2.151 1.00 1.00 C ATOM 172 CG PRO A 13 2.650 1.802 -0.723 1.00 1.00 C ATOM 173 CD PRO A 13 4.146 2.039 -0.497 1.00 1.00 C ATOM 0 HA PRO A 13 3.714 3.128 -3.588 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.352 2.528 -2.267 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.440 1.256 -2.785 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.056 2.424 -0.054 1.00 1.00 H new ATOM 0 HG3 PRO A 13 2.388 0.765 -0.512 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.334 2.507 0.469 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.705 1.103 -0.512 1.00 1.00 H new ATOM 181 N GLU A 14 2.255 4.877 -1.238 1.00 1.00 N ATOM 182 CA GLU A 14 1.667 6.184 -0.957 1.00 1.00 C ATOM 183 C GLU A 14 1.155 6.236 0.486 1.00 1.00 C ATOM 184 O GLU A 14 0.834 5.203 1.083 1.00 1.00 O ATOM 185 CB GLU A 14 0.515 6.471 -1.932 1.00 1.00 C ATOM 186 CG GLU A 14 -0.289 5.185 -2.196 1.00 1.00 C ATOM 187 CD GLU A 14 -1.773 5.435 -1.971 1.00 1.00 C ATOM 188 OE1 GLU A 14 -2.213 5.273 -0.852 1.00 1.00 O ATOM 189 OE2 GLU A 14 -2.446 5.784 -2.922 1.00 1.00 O ATOM 0 H GLU A 14 2.170 4.206 -0.474 1.00 1.00 H new ATOM 0 HA GLU A 14 2.436 6.945 -1.087 1.00 1.00 H new ATOM 0 HB2 GLU A 14 -0.139 7.239 -1.519 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.911 6.860 -2.870 1.00 1.00 H new ATOM 0 HG2 GLU A 14 -0.121 4.846 -3.218 1.00 1.00 H new ATOM 0 HG3 GLU A 14 0.057 4.390 -1.536 1.00 1.00 H new ATOM 196 N ILE A 15 1.088 7.436 1.050 1.00 1.00 N ATOM 197 CA ILE A 15 0.618 7.598 2.428 1.00 1.00 C ATOM 198 C ILE A 15 -0.907 7.456 2.511 1.00 1.00 C ATOM 199 O ILE A 15 -1.586 8.247 3.170 1.00 1.00 O ATOM 200 CB ILE A 15 1.051 8.970 2.962 1.00 1.00 C ATOM 201 CG1 ILE A 15 2.566 9.141 2.789 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.699 9.081 4.449 1.00 1.00 C ATOM 203 CD1 ILE A 15 3.307 8.031 3.544 1.00 1.00 C ATOM 0 H ILE A 15 1.349 8.305 0.584 1.00 1.00 H new ATOM 0 HA ILE A 15 1.063 6.813 3.040 1.00 1.00 H new ATOM 0 HB ILE A 15 0.530 9.748 2.404 1.00 1.00 H new ATOM 0 HG12 ILE A 15 2.826 9.109 1.731 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.876 10.117 3.164 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.008 10.057 4.824 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.377 8.967 4.578 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.216 8.298 5.005 1.00 1.00 H new ATOM 0 HD11 ILE A 15 4.382 8.159 3.416 1.00 1.00 H new ATOM 0 HD12 ILE A 15 3.059 8.084 4.604 1.00 1.00 H new ATOM 0 HD13 ILE A 15 3.008 7.060 3.149 1.00 1.00 H new ATOM 215 N CYS A 16 -1.438 6.437 1.841 1.00 1.00 N ATOM 216 CA CYS A 16 -2.883 6.180 1.834 1.00 1.00 C ATOM 217 C CYS A 16 -3.642 7.250 1.047 1.00 1.00 C ATOM 218 O CYS A 16 -3.389 8.444 1.197 1.00 1.00 O ATOM 219 CB CYS A 16 -3.426 6.118 3.264 1.00 1.00 C ATOM 220 SG CYS A 16 -4.280 4.538 3.513 1.00 1.00 S ATOM 0 H CYS A 16 -0.892 5.772 1.294 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.037 5.218 1.345 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.610 6.220 3.980 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.111 6.947 3.441 1.00 1.00 H new HETATM 225 N NH2 A 17 -4.569 6.890 0.218 1.00 1.00 N TER 228 NH2 A 17