USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, 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 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+ -111:sc= 0.13 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -4.59! C(o=-4.6!,f=-5!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.431 F(o=-1.4,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.591 0.364 -1.090 1.00 1.00 N ATOM 2 CA GLY A 1 -7.317 0.256 -1.860 1.00 1.00 C ATOM 3 C GLY A 1 -6.256 -0.419 -0.995 1.00 1.00 C ATOM 4 O GLY A 1 -6.392 -0.487 0.231 1.00 1.00 O ATOM 0 H1 GLY A 1 -9.302 -0.273 -1.504 1.00 1.00 H new ATOM 0 H2 GLY A 1 -8.422 0.097 -0.099 1.00 1.00 H new ATOM 0 H3 GLY A 1 -8.939 1.343 -1.130 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -7.478 -0.319 -2.772 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -6.978 1.246 -2.164 1.00 1.00 H new HETATM 10 N ABA A 2 -5.196 -0.917 -1.629 1.00 1.00 N HETATM 11 CA ABA A 2 -4.122 -1.586 -0.896 1.00 1.00 C HETATM 12 C ABA A 2 -3.663 -0.750 0.294 1.00 1.00 C HETATM 13 O ABA A 2 -3.056 -1.265 1.229 1.00 1.00 O HETATM 14 CB ABA A 2 -2.937 -1.864 -1.823 1.00 1.00 C HETATM 15 CG ABA A 2 -2.620 -3.284 -1.785 1.00 1.00 C HETATM 0 HN2 ABA A 2 -5.604 -1.360 -2.452 1.00 1.00 H new HETATM 0 HG3 ABA A 2 -3.485 -3.859 -2.116 1.00 1.00 H new HETATM 0 HG2 ABA A 2 -2.361 -3.572 -0.766 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -2.072 -1.278 -1.512 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -3.178 -1.561 -2.842 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.513 -2.532 -0.521 1.00 1.00 H new ATOM 21 N CYS A 3 -3.977 0.536 0.267 1.00 1.00 N ATOM 22 CA CYS A 3 -3.610 1.425 1.367 1.00 1.00 C ATOM 23 C CYS A 3 -3.933 0.764 2.703 1.00 1.00 C ATOM 24 O CYS A 3 -3.283 1.021 3.717 1.00 1.00 O ATOM 25 CB CYS A 3 -4.396 2.731 1.257 1.00 1.00 C ATOM 26 SG CYS A 3 -3.268 4.092 0.872 1.00 1.00 S ATOM 0 H CYS A 3 -4.481 0.988 -0.496 1.00 1.00 H new ATOM 0 HA CYS A 3 -2.541 1.630 1.311 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.156 2.645 0.480 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.918 2.932 2.192 1.00 1.00 H new ATOM 31 N SER A 4 -4.956 -0.084 2.687 1.00 1.00 N ATOM 32 CA SER A 4 -5.396 -0.791 3.893 1.00 1.00 C ATOM 33 C SER A 4 -4.862 -2.229 3.953 1.00 1.00 C ATOM 34 O SER A 4 -5.281 -3.005 4.811 1.00 1.00 O ATOM 35 CB SER A 4 -6.925 -0.826 3.939 1.00 1.00 C ATOM 36 OG SER A 4 -7.430 0.505 3.877 1.00 1.00 O ATOM 0 H SER A 4 -5.500 -0.301 1.852 1.00 1.00 H new ATOM 0 HA SER A 4 -4.997 -0.248 4.750 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.312 -1.413 3.106 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.261 -1.312 4.855 1.00 1.00 H new ATOM 0 HG SER A 4 -8.409 0.485 3.905 1.00 1.00 H new ATOM 42 N ASP A 5 -3.950 -2.589 3.054 1.00 1.00 N ATOM 43 CA ASP A 5 -3.397 -3.947 3.052 1.00 1.00 C ATOM 44 C ASP A 5 -1.865 -3.940 2.982 1.00 1.00 C ATOM 45 O ASP A 5 -1.275 -3.307 2.105 1.00 1.00 O ATOM 46 CB ASP A 5 -3.946 -4.750 1.866 1.00 1.00 C ATOM 47 CG ASP A 5 -4.014 -6.221 2.240 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.969 -6.832 2.355 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.108 -6.714 2.427 1.00 1.00 O ATOM 0 H ASP A 5 -3.581 -1.974 2.328 1.00 1.00 H new ATOM 0 HA ASP A 5 -3.700 -4.414 3.989 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.937 -4.386 1.594 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.306 -4.614 0.994 1.00 1.00 H new ATOM 54 N PRO A 6 -1.217 -4.651 3.875 1.00 1.00 N ATOM 55 CA PRO A 6 0.273 -4.752 3.906 1.00 1.00 C ATOM 56 C PRO A 6 0.816 -5.738 2.864 1.00 1.00 C ATOM 57 O PRO A 6 2.025 -5.800 2.628 1.00 1.00 O ATOM 58 CB PRO A 6 0.556 -5.247 5.326 1.00 1.00 C ATOM 59 CG PRO A 6 -0.643 -6.053 5.700 1.00 1.00 C ATOM 60 CD PRO A 6 -1.835 -5.434 4.966 1.00 1.00 C ATOM 0 HA PRO A 6 0.756 -3.805 3.666 1.00 1.00 H new ATOM 0 HB2 PRO A 6 1.463 -5.850 5.360 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.701 -4.413 6.013 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.512 -7.097 5.414 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -0.801 -6.035 6.778 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.506 -6.200 4.577 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.425 -4.800 5.627 1.00 1.00 H new ATOM 68 N ARG A 7 -0.080 -6.512 2.253 1.00 1.00 N ATOM 69 CA ARG A 7 0.325 -7.498 1.248 1.00 1.00 C ATOM 70 C ARG A 7 0.675 -6.825 -0.080 1.00 1.00 C ATOM 71 O ARG A 7 1.796 -6.951 -0.570 1.00 1.00 O ATOM 72 CB ARG A 7 -0.805 -8.515 1.037 1.00 1.00 C ATOM 73 CG ARG A 7 -0.486 -9.431 -0.149 1.00 1.00 C ATOM 74 CD ARG A 7 0.898 -10.050 0.018 1.00 1.00 C ATOM 75 NE ARG A 7 1.118 -10.438 1.411 1.00 1.00 N ATOM 76 CZ ARG A 7 2.317 -10.723 1.868 1.00 1.00 C ATOM 77 NH1 ARG A 7 3.337 -10.680 1.087 1.00 1.00 N ATOM 78 NH2 ARG A 7 2.469 -11.057 3.098 1.00 1.00 N ATOM 0 H ARG A 7 -1.083 -6.478 2.433 1.00 1.00 H new ATOM 0 HA ARG A 7 1.216 -8.010 1.611 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.939 -9.112 1.939 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.745 -7.992 0.858 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -1.237 -10.217 -0.222 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -0.528 -8.862 -1.078 1.00 1.00 H new ATOM 0 HD2 ARG A 7 0.994 -10.922 -0.629 1.00 1.00 H new ATOM 0 HD3 ARG A 7 1.662 -9.337 -0.293 1.00 1.00 H new ATOM 0 HE ARG A 7 0.320 -10.489 2.044 1.00 1.00 H new ATOM 0 HH11 ARG A 7 3.218 -10.424 0.107 1.00 1.00 H new ATOM 0 HH12 ARG A 7 4.265 -10.902 1.447 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.660 -11.101 3.718 1.00 1.00 H new ATOM 0 HH22 ARG A 7 3.398 -11.279 3.455 1.00 1.00 H new HETATM 92 N ABA A 8 -0.289 -6.122 -0.664 1.00 1.00 N HETATM 93 CA ABA A 8 -0.065 -5.446 -1.938 1.00 1.00 C HETATM 94 C ABA A 8 0.712 -4.138 -1.730 1.00 1.00 C HETATM 95 O ABA A 8 1.437 -3.683 -2.617 1.00 1.00 O HETATM 96 CB ABA A 8 -1.425 -5.193 -2.610 1.00 1.00 C HETATM 97 CG ABA A 8 -1.728 -3.772 -2.644 1.00 1.00 C HETATM 0 HG3 ABA A 8 -0.955 -3.249 -3.207 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -2.208 -5.723 -2.068 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -1.414 -5.591 -3.625 1.00 1.00 H new HETATM 0 HA ABA A 8 0.541 -6.076 -2.589 1.00 1.00 H new ATOM 103 N ASN A 9 0.553 -3.551 -0.550 1.00 1.00 N ATOM 104 CA ASN A 9 1.243 -2.303 -0.210 1.00 1.00 C ATOM 105 C ASN A 9 2.737 -2.411 -0.537 1.00 1.00 C ATOM 106 O ASN A 9 3.403 -3.360 -0.124 1.00 1.00 O ATOM 107 CB ASN A 9 1.039 -2.011 1.285 1.00 1.00 C ATOM 108 CG ASN A 9 2.227 -1.256 1.863 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.099 -0.103 2.260 1.00 1.00 O ATOM 110 ND2 ASN A 9 3.378 -1.838 1.947 1.00 1.00 N ATOM 0 H ASN A 9 -0.047 -3.915 0.190 1.00 1.00 H new ATOM 0 HA ASN A 9 0.828 -1.485 -0.800 1.00 1.00 H new ATOM 0 HB2 ASN A 9 0.130 -1.426 1.424 1.00 1.00 H new ATOM 0 HB3 ASN A 9 0.901 -2.947 1.826 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.175 -1.338 2.342 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.490 -2.797 1.618 1.00 1.00 H new ATOM 117 N TYR A 10 3.255 -1.437 -1.278 1.00 1.00 N ATOM 118 CA TYR A 10 4.664 -1.437 -1.652 1.00 1.00 C ATOM 119 C TYR A 10 5.520 -0.792 -0.563 1.00 1.00 C ATOM 120 O TYR A 10 5.046 -0.499 0.536 1.00 1.00 O ATOM 121 CB TYR A 10 4.856 -0.682 -2.976 1.00 1.00 C ATOM 122 CG TYR A 10 3.516 -0.372 -3.600 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.697 -1.410 -4.054 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.095 0.953 -3.718 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.452 -1.122 -4.626 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.848 1.243 -4.291 1.00 1.00 C ATOM 127 CZ TYR A 10 1.030 0.204 -4.743 1.00 1.00 C ATOM 128 OH TYR A 10 -0.193 0.486 -5.307 1.00 1.00 O ATOM 0 H TYR A 10 2.723 -0.641 -1.630 1.00 1.00 H new ATOM 0 HA TYR A 10 4.983 -2.472 -1.774 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.405 0.243 -2.799 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.454 -1.282 -3.662 1.00 1.00 H new ATOM 0 HD1 TYR A 10 3.025 -2.435 -3.963 1.00 1.00 H new ATOM 0 HD2 TYR A 10 3.729 1.755 -3.368 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.819 -1.924 -4.976 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.520 2.268 -4.383 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.335 1.456 -5.312 1.00 1.00 H new ATOM 138 N ASP A 11 6.785 -0.570 -0.884 1.00 1.00 N ATOM 139 CA ASP A 11 7.716 0.043 0.061 1.00 1.00 C ATOM 140 C ASP A 11 7.253 1.444 0.463 1.00 1.00 C ATOM 141 O ASP A 11 7.701 1.995 1.470 1.00 1.00 O ATOM 142 CB ASP A 11 9.111 0.124 -0.575 1.00 1.00 C ATOM 143 CG ASP A 11 10.008 -0.966 -0.018 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.622 -0.732 1.006 1.00 1.00 O ATOM 145 OD2 ASP A 11 10.082 -2.012 -0.631 1.00 1.00 O ATOM 0 H ASP A 11 7.194 -0.803 -1.789 1.00 1.00 H new ATOM 0 HA ASP A 11 7.751 -0.575 0.958 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.031 0.021 -1.657 1.00 1.00 H new ATOM 0 HB3 ASP A 11 9.551 1.102 -0.379 1.00 1.00 H new ATOM 150 N HIS A 12 6.370 2.019 -0.339 1.00 1.00 N ATOM 151 CA HIS A 12 5.870 3.368 -0.067 1.00 1.00 C ATOM 152 C HIS A 12 4.682 3.728 -0.967 1.00 1.00 C ATOM 153 O HIS A 12 4.826 4.488 -1.923 1.00 1.00 O ATOM 154 CB HIS A 12 7.007 4.376 -0.285 1.00 1.00 C ATOM 155 CG HIS A 12 7.798 3.976 -1.495 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.432 3.324 -2.635 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.155 4.217 -1.611 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.540 3.152 -3.459 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.556 3.708 -2.792 1.00 1.00 N flip ATOM 0 H HIS A 12 5.985 1.582 -1.177 1.00 1.00 H new ATOM 0 HA HIS A 12 5.523 3.402 0.966 1.00 1.00 H new ATOM 0 HB2 HIS A 12 6.600 5.378 -0.418 1.00 1.00 H new ATOM 0 HB3 HIS A 12 7.653 4.408 0.592 1.00 1.00 H new ATOM 0 HD2 HIS A 12 9.779 4.721 -0.887 1.00 1.00 H new ATOM 0 HE1 HIS A 12 8.572 2.673 -4.427 1.00 1.00 H new ATOM 0 HE2 HIS A 12 10.516 3.743 -3.135 1.00 1.00 H new ATOM 167 N PRO A 13 3.514 3.221 -0.681 1.00 1.00 N ATOM 168 CA PRO A 13 2.299 3.528 -1.498 1.00 1.00 C ATOM 169 C PRO A 13 1.879 4.998 -1.377 1.00 1.00 C ATOM 170 O PRO A 13 0.713 5.308 -1.118 1.00 1.00 O ATOM 171 CB PRO A 13 1.231 2.585 -0.930 1.00 1.00 C ATOM 172 CG PRO A 13 1.683 2.260 0.454 1.00 1.00 C ATOM 173 CD PRO A 13 3.211 2.311 0.437 1.00 1.00 C ATOM 0 HA PRO A 13 2.468 3.380 -2.564 1.00 1.00 H new ATOM 0 HB2 PRO A 13 0.251 3.062 -0.921 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.141 1.683 -1.536 1.00 1.00 H new ATOM 0 HG2 PRO A 13 1.279 2.975 1.171 1.00 1.00 H new ATOM 0 HG3 PRO A 13 1.331 1.273 0.755 1.00 1.00 H new ATOM 0 HD2 PRO A 13 3.610 2.686 1.379 1.00 1.00 H new ATOM 0 HD3 PRO A 13 3.644 1.323 0.279 1.00 1.00 H new ATOM 181 N GLU A 14 2.844 5.898 -1.564 1.00 1.00 N ATOM 182 CA GLU A 14 2.581 7.338 -1.475 1.00 1.00 C ATOM 183 C GLU A 14 1.804 7.669 -0.196 1.00 1.00 C ATOM 184 O GLU A 14 1.021 8.622 -0.152 1.00 1.00 O ATOM 185 CB GLU A 14 1.794 7.792 -2.709 1.00 1.00 C ATOM 186 CG GLU A 14 1.946 9.313 -2.899 1.00 1.00 C ATOM 187 CD GLU A 14 3.301 9.652 -3.504 1.00 1.00 C ATOM 188 OE1 GLU A 14 3.710 8.972 -4.428 1.00 1.00 O ATOM 189 OE2 GLU A 14 3.907 10.602 -3.043 1.00 1.00 O ATOM 0 H GLU A 14 3.812 5.659 -1.777 1.00 1.00 H new ATOM 0 HA GLU A 14 3.532 7.869 -1.439 1.00 1.00 H new ATOM 0 HB2 GLU A 14 2.155 7.269 -3.594 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.741 7.535 -2.594 1.00 1.00 H new ATOM 0 HG2 GLU A 14 1.151 9.684 -3.546 1.00 1.00 H new ATOM 0 HG3 GLU A 14 1.836 9.816 -1.938 1.00 1.00 H new ATOM 196 N ILE A 15 2.032 6.867 0.843 1.00 1.00 N ATOM 197 CA ILE A 15 1.362 7.054 2.134 1.00 1.00 C ATOM 198 C ILE A 15 -0.083 7.536 1.951 1.00 1.00 C ATOM 199 O ILE A 15 -0.561 8.418 2.665 1.00 1.00 O ATOM 200 CB ILE A 15 2.154 8.053 2.981 1.00 1.00 C ATOM 201 CG1 ILE A 15 3.611 7.589 3.104 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.537 8.148 4.380 1.00 1.00 C ATOM 203 CD1 ILE A 15 3.664 6.200 3.749 1.00 1.00 C ATOM 0 H ILE A 15 2.678 6.078 0.818 1.00 1.00 H new ATOM 0 HA ILE A 15 1.325 6.092 2.645 1.00 1.00 H new ATOM 0 HB ILE A 15 2.122 9.030 2.500 1.00 1.00 H new ATOM 0 HG12 ILE A 15 4.077 7.560 2.119 1.00 1.00 H new ATOM 0 HG13 ILE A 15 4.179 8.300 3.704 1.00 1.00 H new ATOM 0 HG21 ILE A 15 2.104 8.860 4.980 1.00 1.00 H new ATOM 0 HG22 ILE A 15 0.503 8.483 4.300 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.565 7.168 4.857 1.00 1.00 H new ATOM 0 HD11 ILE A 15 4.702 5.877 3.833 1.00 1.00 H new ATOM 0 HD12 ILE A 15 3.216 6.242 4.742 1.00 1.00 H new ATOM 0 HD13 ILE A 15 3.112 5.491 3.132 1.00 1.00 H new ATOM 215 N CYS A 16 -0.775 6.940 0.985 1.00 1.00 N ATOM 216 CA CYS A 16 -2.168 7.303 0.704 1.00 1.00 C ATOM 217 C CYS A 16 -2.313 8.796 0.414 1.00 1.00 C ATOM 218 O CYS A 16 -3.424 9.324 0.392 1.00 1.00 O ATOM 219 CB CYS A 16 -3.056 6.927 1.894 1.00 1.00 C ATOM 220 SG CYS A 16 -4.318 5.749 1.352 1.00 1.00 S ATOM 0 H CYS A 16 -0.400 6.206 0.384 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.481 6.752 -0.183 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.452 6.490 2.689 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.528 7.819 2.306 1.00 1.00 H new HETATM 225 N NH2 A 17 -1.258 9.511 0.180 1.00 1.00 N TER 228 NH2 A 17