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+ -108:sc= 0.14 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -2.06 X(o=-2.1,f=-2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.742 F(o=-1.8!,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.117 2.180 -2.569 1.00 1.00 N ATOM 2 CA GLY A 1 -5.658 1.854 -2.547 1.00 1.00 C ATOM 3 C GLY A 1 -5.353 0.992 -1.326 1.00 1.00 C ATOM 4 O GLY A 1 -6.206 0.817 -0.452 1.00 1.00 O ATOM 0 H1 GLY A 1 -7.581 1.645 -3.331 1.00 1.00 H new ATOM 0 H2 GLY A 1 -7.544 1.923 -1.656 1.00 1.00 H new ATOM 0 H3 GLY A 1 -7.243 3.199 -2.735 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -5.378 1.326 -3.458 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -5.069 2.771 -2.516 1.00 1.00 H new HETATM 10 N ABA A 2 -4.137 0.454 -1.267 1.00 1.00 N HETATM 11 CA ABA A 2 -3.730 -0.397 -0.143 1.00 1.00 C HETATM 12 C ABA A 2 -3.812 0.366 1.186 1.00 1.00 C HETATM 13 O ABA A 2 -2.796 0.791 1.741 1.00 1.00 O HETATM 14 CB ABA A 2 -2.297 -0.894 -0.367 1.00 1.00 C HETATM 15 CG ABA A 2 -2.305 -2.316 -0.679 1.00 1.00 C HETATM 0 HG2 ABA A 2 -2.750 -2.868 0.149 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -1.697 -0.713 0.525 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -1.834 -0.337 -1.182 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.411 -1.246 -0.091 1.00 1.00 H new ATOM 21 N CYS A 3 -5.028 0.541 1.684 1.00 1.00 N ATOM 22 CA CYS A 3 -5.242 1.260 2.943 1.00 1.00 C ATOM 23 C CYS A 3 -5.279 0.302 4.130 1.00 1.00 C ATOM 24 O CYS A 3 -4.867 0.649 5.236 1.00 1.00 O ATOM 25 CB CYS A 3 -6.562 2.029 2.882 1.00 1.00 C ATOM 26 SG CYS A 3 -6.223 3.795 2.676 1.00 1.00 S ATOM 0 H CYS A 3 -5.881 0.199 1.242 1.00 1.00 H new ATOM 0 HA CYS A 3 -4.410 1.951 3.079 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.169 1.665 2.053 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.135 1.862 3.794 1.00 1.00 H new ATOM 31 N SER A 4 -5.793 -0.898 3.897 1.00 1.00 N ATOM 32 CA SER A 4 -5.902 -1.901 4.961 1.00 1.00 C ATOM 33 C SER A 4 -5.007 -3.118 4.701 1.00 1.00 C ATOM 34 O SER A 4 -4.612 -3.813 5.639 1.00 1.00 O ATOM 35 CB SER A 4 -7.353 -2.367 5.069 1.00 1.00 C ATOM 36 OG SER A 4 -7.455 -3.357 6.086 1.00 1.00 O ATOM 0 H SER A 4 -6.141 -1.205 2.988 1.00 1.00 H new ATOM 0 HA SER A 4 -5.574 -1.434 5.889 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.002 -1.522 5.301 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.688 -2.774 4.115 1.00 1.00 H new ATOM 0 HG SER A 4 -8.385 -3.657 6.159 1.00 1.00 H new ATOM 42 N ASP A 5 -4.712 -3.393 3.432 1.00 1.00 N ATOM 43 CA ASP A 5 -3.898 -4.549 3.079 1.00 1.00 C ATOM 44 C ASP A 5 -2.416 -4.192 2.891 1.00 1.00 C ATOM 45 O ASP A 5 -2.054 -3.418 2.002 1.00 1.00 O ATOM 46 CB ASP A 5 -4.461 -5.154 1.793 1.00 1.00 C ATOM 47 CG ASP A 5 -5.724 -5.930 2.111 1.00 1.00 C ATOM 48 OD1 ASP A 5 -5.604 -7.035 2.607 1.00 1.00 O ATOM 49 OD2 ASP A 5 -6.793 -5.403 1.876 1.00 1.00 O ATOM 0 H ASP A 5 -5.023 -2.834 2.638 1.00 1.00 H new ATOM 0 HA ASP A 5 -3.941 -5.265 3.899 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.677 -4.366 1.072 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.723 -5.812 1.334 1.00 1.00 H new ATOM 54 N PRO A 6 -1.554 -4.761 3.700 1.00 1.00 N ATOM 55 CA PRO A 6 -0.084 -4.516 3.615 1.00 1.00 C ATOM 56 C PRO A 6 0.574 -5.340 2.504 1.00 1.00 C ATOM 57 O PRO A 6 1.673 -5.026 2.044 1.00 1.00 O ATOM 58 CB PRO A 6 0.419 -4.948 4.991 1.00 1.00 C ATOM 59 CG PRO A 6 -0.531 -6.012 5.436 1.00 1.00 C ATOM 60 CD PRO A 6 -1.885 -5.701 4.787 1.00 1.00 C ATOM 0 HA PRO A 6 0.153 -3.481 3.371 1.00 1.00 H new ATOM 0 HB2 PRO A 6 1.439 -5.328 4.936 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.428 -4.110 5.688 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.176 -6.997 5.135 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -0.617 -6.023 6.523 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.360 -6.604 4.403 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.577 -5.256 5.502 1.00 1.00 H new ATOM 68 N ARG A 7 -0.112 -6.396 2.077 1.00 1.00 N ATOM 69 CA ARG A 7 0.406 -7.265 1.019 1.00 1.00 C ATOM 70 C ARG A 7 0.575 -6.500 -0.291 1.00 1.00 C ATOM 71 O ARG A 7 1.513 -6.748 -1.048 1.00 1.00 O ATOM 72 CB ARG A 7 -0.534 -8.448 0.808 1.00 1.00 C ATOM 73 CG ARG A 7 -1.934 -7.956 0.418 1.00 1.00 C ATOM 74 CD ARG A 7 -2.933 -9.116 0.494 1.00 1.00 C ATOM 75 NE ARG A 7 -2.222 -10.396 0.512 1.00 1.00 N ATOM 76 CZ ARG A 7 -2.859 -11.544 0.569 1.00 1.00 C ATOM 77 NH1 ARG A 7 -4.142 -11.570 0.593 1.00 1.00 N ATOM 78 NH2 ARG A 7 -2.193 -12.638 0.599 1.00 1.00 N ATOM 0 H ARG A 7 -1.023 -6.672 2.443 1.00 1.00 H new ATOM 0 HA ARG A 7 1.385 -7.629 1.331 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.140 -9.099 0.028 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.591 -9.042 1.720 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -2.245 -7.152 1.085 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.917 -7.545 -0.591 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -3.546 -9.020 1.390 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -3.609 -9.079 -0.360 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.203 -10.397 0.479 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.670 -10.698 0.568 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -4.633 -12.463 0.637 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.173 -12.615 0.579 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.682 -13.532 0.643 1.00 1.00 H new HETATM 92 N ABA A 8 -0.335 -5.567 -0.550 1.00 1.00 N HETATM 93 CA ABA A 8 -0.270 -4.765 -1.765 1.00 1.00 C HETATM 94 C ABA A 8 0.755 -3.640 -1.597 1.00 1.00 C HETATM 95 O ABA A 8 1.441 -3.264 -2.546 1.00 1.00 O HETATM 96 CB ABA A 8 -1.658 -4.173 -2.082 1.00 1.00 C HETATM 97 CG ABA A 8 -1.668 -2.750 -1.771 1.00 1.00 C HETATM 0 HG3 ABA A 8 -0.913 -2.241 -2.371 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -2.424 -4.687 -1.502 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -1.898 -4.327 -3.134 1.00 1.00 H new HETATM 0 HA ABA A 8 0.039 -5.403 -2.593 1.00 1.00 H new ATOM 103 N ASN A 9 0.839 -3.111 -0.378 1.00 1.00 N ATOM 104 CA ASN A 9 1.770 -2.024 -0.072 1.00 1.00 C ATOM 105 C ASN A 9 3.153 -2.311 -0.662 1.00 1.00 C ATOM 106 O ASN A 9 3.734 -3.373 -0.430 1.00 1.00 O ATOM 107 CB ASN A 9 1.846 -1.842 1.456 1.00 1.00 C ATOM 108 CG ASN A 9 3.284 -1.649 1.928 1.00 1.00 C ATOM 109 OD1 ASN A 9 4.050 -2.605 1.996 1.00 1.00 O ATOM 110 ND2 ASN A 9 3.692 -0.469 2.278 1.00 1.00 N ATOM 0 H ASN A 9 0.274 -3.417 0.415 1.00 1.00 H new ATOM 0 HA ASN A 9 1.410 -1.100 -0.524 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.247 -0.980 1.751 1.00 1.00 H new ATOM 0 HB3 ASN A 9 1.415 -2.713 1.949 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.648 -0.337 2.609 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.057 0.327 2.222 1.00 1.00 H new ATOM 117 N TYR A 10 3.666 -1.364 -1.439 1.00 1.00 N ATOM 118 CA TYR A 10 4.964 -1.520 -2.068 1.00 1.00 C ATOM 119 C TYR A 10 6.078 -1.202 -1.076 1.00 1.00 C ATOM 120 O TYR A 10 5.851 -1.128 0.130 1.00 1.00 O ATOM 121 CB TYR A 10 5.065 -0.591 -3.289 1.00 1.00 C ATOM 122 CG TYR A 10 3.683 -0.274 -3.814 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.766 -1.305 -4.029 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.321 1.051 -4.079 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.483 -1.014 -4.508 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.034 1.343 -4.557 1.00 1.00 C ATOM 127 CZ TYR A 10 1.117 0.308 -4.771 1.00 1.00 C ATOM 128 OH TYR A 10 -0.148 0.591 -5.235 1.00 1.00 O ATOM 0 H TYR A 10 3.199 -0.481 -1.646 1.00 1.00 H new ATOM 0 HA TYR A 10 5.075 -2.554 -2.394 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.578 0.330 -3.014 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.659 -1.066 -4.070 1.00 1.00 H new ATOM 0 HD1 TYR A 10 3.047 -2.328 -3.826 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.031 1.848 -3.916 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.775 -1.813 -4.674 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.752 2.366 -4.759 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.240 1.558 -5.366 1.00 1.00 H new ATOM 138 N ASP A 11 7.277 -1.009 -1.593 1.00 1.00 N ATOM 139 CA ASP A 11 8.422 -0.697 -0.746 1.00 1.00 C ATOM 140 C ASP A 11 8.444 0.786 -0.360 1.00 1.00 C ATOM 141 O ASP A 11 9.251 1.215 0.465 1.00 1.00 O ATOM 142 CB ASP A 11 9.706 -1.078 -1.488 1.00 1.00 C ATOM 143 CG ASP A 11 10.049 -2.534 -1.213 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.200 -2.882 -0.056 1.00 1.00 O ATOM 145 OD2 ASP A 11 10.160 -3.286 -2.162 1.00 1.00 O ATOM 0 H ASP A 11 7.487 -1.062 -2.590 1.00 1.00 H new ATOM 0 HA ASP A 11 8.345 -1.270 0.178 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.578 -0.921 -2.559 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.526 -0.435 -1.168 1.00 1.00 H new ATOM 150 N HIS A 12 7.550 1.556 -0.960 1.00 1.00 N ATOM 151 CA HIS A 12 7.465 2.993 -0.678 1.00 1.00 C ATOM 152 C HIS A 12 6.180 3.587 -1.266 1.00 1.00 C ATOM 153 O HIS A 12 6.222 4.499 -2.094 1.00 1.00 O ATOM 154 CB HIS A 12 8.692 3.707 -1.262 1.00 1.00 C ATOM 155 CG HIS A 12 8.815 3.393 -2.725 1.00 1.00 C ATOM 156 ND1 HIS A 12 8.093 2.567 -3.541 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.779 3.972 -3.531 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.592 2.628 -4.836 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.610 3.489 -4.775 1.00 1.00 N flip ATOM 0 H HIS A 12 6.873 1.218 -1.644 1.00 1.00 H new ATOM 0 HA HIS A 12 7.444 3.136 0.402 1.00 1.00 H new ATOM 0 HB2 HIS A 12 8.600 4.784 -1.118 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.593 3.391 -0.736 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.530 4.682 -3.218 1.00 1.00 H new ATOM 0 HE1 HIS A 12 8.234 2.094 -5.704 1.00 1.00 H new ATOM 0 HE2 HIS A 12 10.189 3.749 -5.574 1.00 1.00 H new ATOM 167 N PRO A 13 5.042 3.083 -0.864 1.00 1.00 N ATOM 168 CA PRO A 13 3.730 3.572 -1.380 1.00 1.00 C ATOM 169 C PRO A 13 3.347 4.941 -0.815 1.00 1.00 C ATOM 170 O PRO A 13 3.889 5.383 0.200 1.00 1.00 O ATOM 171 CB PRO A 13 2.744 2.491 -0.931 1.00 1.00 C ATOM 172 CG PRO A 13 3.360 1.871 0.282 1.00 1.00 C ATOM 173 CD PRO A 13 4.877 2.005 0.127 1.00 1.00 C ATOM 0 HA PRO A 13 3.746 3.721 -2.460 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.769 2.920 -0.701 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.589 1.750 -1.715 1.00 1.00 H new ATOM 0 HG2 PRO A 13 3.018 2.372 1.188 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.072 0.823 0.369 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.354 2.257 1.074 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.326 1.074 -0.218 1.00 1.00 H new ATOM 181 N GLU A 14 2.406 5.604 -1.478 1.00 1.00 N ATOM 182 CA GLU A 14 1.949 6.912 -1.041 1.00 1.00 C ATOM 183 C GLU A 14 0.951 6.766 0.106 1.00 1.00 C ATOM 184 O GLU A 14 0.519 5.660 0.436 1.00 1.00 O ATOM 185 CB GLU A 14 1.299 7.653 -2.217 1.00 1.00 C ATOM 186 CG GLU A 14 2.080 8.941 -2.518 1.00 1.00 C ATOM 187 CD GLU A 14 2.119 9.203 -4.016 1.00 1.00 C ATOM 188 OE1 GLU A 14 1.155 9.730 -4.530 1.00 1.00 O ATOM 189 OE2 GLU A 14 3.117 8.872 -4.629 1.00 1.00 O ATOM 0 H GLU A 14 1.947 5.255 -2.319 1.00 1.00 H new ATOM 0 HA GLU A 14 2.804 7.487 -0.686 1.00 1.00 H new ATOM 0 HB2 GLU A 14 1.284 7.012 -3.098 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.263 7.893 -1.979 1.00 1.00 H new ATOM 0 HG2 GLU A 14 1.614 9.784 -2.008 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.096 8.856 -2.131 1.00 1.00 H new ATOM 196 N ILE A 15 0.592 7.887 0.704 1.00 1.00 N ATOM 197 CA ILE A 15 -0.357 7.893 1.823 1.00 1.00 C ATOM 198 C ILE A 15 -1.763 7.512 1.356 1.00 1.00 C ATOM 199 O ILE A 15 -2.722 8.263 1.539 1.00 1.00 O ATOM 200 CB ILE A 15 -0.380 9.279 2.484 1.00 1.00 C ATOM 201 CG1 ILE A 15 1.053 9.782 2.697 1.00 1.00 C ATOM 202 CG2 ILE A 15 -1.086 9.188 3.842 1.00 1.00 C ATOM 203 CD1 ILE A 15 1.840 8.774 3.541 1.00 1.00 C ATOM 0 H ILE A 15 0.938 8.809 0.440 1.00 1.00 H new ATOM 0 HA ILE A 15 -0.029 7.151 2.551 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.915 9.972 1.834 1.00 1.00 H new ATOM 0 HG12 ILE A 15 1.544 9.925 1.735 1.00 1.00 H new ATOM 0 HG13 ILE A 15 1.037 10.752 3.194 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.102 10.172 4.310 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -2.108 8.838 3.698 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -0.550 8.489 4.484 1.00 1.00 H new ATOM 0 HD11 ILE A 15 2.857 9.138 3.688 1.00 1.00 H new ATOM 0 HD12 ILE A 15 1.354 8.653 4.509 1.00 1.00 H new ATOM 0 HD13 ILE A 15 1.869 7.813 3.027 1.00 1.00 H new ATOM 215 N CYS A 16 -1.880 6.337 0.756 1.00 1.00 N ATOM 216 CA CYS A 16 -3.177 5.853 0.265 1.00 1.00 C ATOM 217 C CYS A 16 -3.836 6.866 -0.669 1.00 1.00 C ATOM 218 O CYS A 16 -5.049 6.829 -0.880 1.00 1.00 O ATOM 219 CB CYS A 16 -4.106 5.572 1.447 1.00 1.00 C ATOM 220 SG CYS A 16 -4.691 3.859 1.361 1.00 1.00 S ATOM 0 H CYS A 16 -1.101 5.698 0.594 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.000 4.936 -0.297 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.579 5.741 2.386 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.953 6.258 1.429 1.00 1.00 H new HETATM 225 N NH2 A 17 -3.112 7.774 -1.244 1.00 1.00 N TER 228 NH2 A 17