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 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -3.81! C(o=-3.8!,f=-4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.799 F(o=-2.1,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.504 2.776 -3.085 1.00 1.00 N ATOM 2 CA GLY A 1 -5.754 1.500 -3.283 1.00 1.00 C ATOM 3 C GLY A 1 -5.434 0.872 -1.931 1.00 1.00 C ATOM 4 O GLY A 1 -6.305 0.748 -1.070 1.00 1.00 O ATOM 0 H1 GLY A 1 -6.719 3.199 -4.010 1.00 1.00 H new ATOM 0 H2 GLY A 1 -7.391 2.582 -2.578 1.00 1.00 H new ATOM 0 H3 GLY A 1 -5.925 3.436 -2.529 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -6.346 0.809 -3.884 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -4.832 1.691 -3.832 1.00 1.00 H new HETATM 10 N ABA A 2 -4.177 0.477 -1.746 1.00 1.00 N HETATM 11 CA ABA A 2 -3.755 -0.139 -0.490 1.00 1.00 C HETATM 12 C ABA A 2 -3.971 0.812 0.692 1.00 1.00 C HETATM 13 O ABA A 2 -3.064 1.532 1.106 1.00 1.00 O HETATM 14 CB ABA A 2 -2.277 -0.539 -0.575 1.00 1.00 C HETATM 15 CG ABA A 2 -2.177 -1.955 -0.897 1.00 1.00 C HETATM 0 HG2 ABA A 2 -2.668 -2.540 -0.120 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -1.778 -0.334 0.372 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -1.771 0.055 -1.336 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.363 -1.029 -0.326 1.00 1.00 H new ATOM 21 N CYS A 3 -5.185 0.803 1.225 1.00 1.00 N ATOM 22 CA CYS A 3 -5.523 1.659 2.365 1.00 1.00 C ATOM 23 C CYS A 3 -5.470 0.859 3.664 1.00 1.00 C ATOM 24 O CYS A 3 -5.102 1.383 4.714 1.00 1.00 O ATOM 25 CB CYS A 3 -6.924 2.248 2.187 1.00 1.00 C ATOM 26 SG CYS A 3 -6.804 4.021 1.837 1.00 1.00 S ATOM 0 H CYS A 3 -5.951 0.218 0.892 1.00 1.00 H new ATOM 0 HA CYS A 3 -4.795 2.469 2.414 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.441 1.741 1.372 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.514 2.085 3.089 1.00 1.00 H new ATOM 31 N SER A 4 -5.858 -0.410 3.582 1.00 1.00 N ATOM 32 CA SER A 4 -5.866 -1.288 4.754 1.00 1.00 C ATOM 33 C SER A 4 -4.987 -2.526 4.538 1.00 1.00 C ATOM 34 O SER A 4 -4.558 -3.163 5.501 1.00 1.00 O ATOM 35 CB SER A 4 -7.301 -1.730 5.048 1.00 1.00 C ATOM 36 OG SER A 4 -8.007 -1.873 3.817 1.00 1.00 O ATOM 0 H SER A 4 -6.171 -0.855 2.719 1.00 1.00 H new ATOM 0 HA SER A 4 -5.461 -0.729 5.598 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.299 -2.674 5.592 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.798 -0.997 5.683 1.00 1.00 H new ATOM 0 HG SER A 4 -8.927 -2.158 3.999 1.00 1.00 H new ATOM 42 N ASP A 5 -4.739 -2.875 3.275 1.00 1.00 N ATOM 43 CA ASP A 5 -3.928 -4.053 2.954 1.00 1.00 C ATOM 44 C ASP A 5 -2.425 -3.739 2.947 1.00 1.00 C ATOM 45 O ASP A 5 -1.944 -2.947 2.133 1.00 1.00 O ATOM 46 CB ASP A 5 -4.331 -4.601 1.580 1.00 1.00 C ATOM 47 CG ASP A 5 -3.881 -6.049 1.435 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.825 -6.375 1.941 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.601 -6.812 0.814 1.00 1.00 O ATOM 0 H ASP A 5 -5.084 -2.364 2.462 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.113 -4.795 3.731 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.412 -4.535 1.458 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.884 -3.994 0.793 1.00 1.00 H new ATOM 54 N PRO A 6 -1.675 -4.365 3.819 1.00 1.00 N ATOM 55 CA PRO A 6 -0.202 -4.173 3.895 1.00 1.00 C ATOM 56 C PRO A 6 0.560 -5.075 2.914 1.00 1.00 C ATOM 57 O PRO A 6 1.772 -4.939 2.754 1.00 1.00 O ATOM 58 CB PRO A 6 0.112 -4.545 5.341 1.00 1.00 C ATOM 59 CG PRO A 6 -0.906 -5.579 5.708 1.00 1.00 C ATOM 60 CD PRO A 6 -2.145 -5.320 4.840 1.00 1.00 C ATOM 0 HA PRO A 6 0.101 -3.162 3.624 1.00 1.00 H new ATOM 0 HB2 PRO A 6 1.124 -4.938 5.436 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.044 -3.676 5.995 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.516 -6.582 5.534 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.157 -5.514 6.767 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.513 -6.240 4.386 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.964 -4.905 5.428 1.00 1.00 H new ATOM 68 N ARG A 7 -0.149 -5.993 2.253 1.00 1.00 N ATOM 69 CA ARG A 7 0.503 -6.895 1.299 1.00 1.00 C ATOM 70 C ARG A 7 0.834 -6.159 0.004 1.00 1.00 C ATOM 71 O ARG A 7 1.805 -6.484 -0.681 1.00 1.00 O ATOM 72 CB ARG A 7 -0.393 -8.100 1.007 1.00 1.00 C ATOM 73 CG ARG A 7 -0.404 -9.034 2.220 1.00 1.00 C ATOM 74 CD ARG A 7 -0.883 -10.421 1.794 1.00 1.00 C ATOM 75 NE ARG A 7 0.200 -11.140 1.121 1.00 1.00 N ATOM 76 CZ ARG A 7 0.217 -12.456 1.041 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.729 -13.148 1.563 1.00 1.00 N ATOM 78 NH2 ARG A 7 1.186 -13.047 0.444 1.00 1.00 N ATOM 0 H ARG A 7 -1.154 -6.131 2.357 1.00 1.00 H new ATOM 0 HA ARG A 7 1.433 -7.249 1.743 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.406 -7.767 0.782 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.030 -8.632 0.128 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.595 -9.100 2.650 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.059 -8.634 2.994 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.217 -10.983 2.666 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.740 -10.330 1.126 1.00 1.00 H new ATOM 0 HE ARG A 7 0.963 -10.608 0.702 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.498 -12.680 2.042 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.712 -14.166 1.499 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.941 -12.499 0.032 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.201 -14.065 0.381 1.00 1.00 H new HETATM 92 N ABA A 8 0.029 -5.158 -0.319 1.00 1.00 N HETATM 93 CA ABA A 8 0.255 -4.366 -1.526 1.00 1.00 C HETATM 94 C ABA A 8 1.249 -3.244 -1.228 1.00 1.00 C HETATM 95 O ABA A 8 1.800 -2.617 -2.131 1.00 1.00 O HETATM 96 CB ABA A 8 -1.079 -3.795 -2.026 1.00 1.00 C HETATM 97 CG ABA A 8 -1.188 -2.380 -1.692 1.00 1.00 C HETATM 0 HG3 ABA A 8 -0.371 -1.831 -2.161 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -1.907 -4.345 -1.578 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -1.156 -3.927 -3.105 1.00 1.00 H new HETATM 0 HA ABA A 8 0.675 -5.000 -2.307 1.00 1.00 H new ATOM 103 N ASN A 9 1.464 -3.003 0.055 1.00 1.00 N ATOM 104 CA ASN A 9 2.384 -1.962 0.506 1.00 1.00 C ATOM 105 C ASN A 9 3.790 -2.164 -0.080 1.00 1.00 C ATOM 106 O ASN A 9 4.644 -2.799 0.540 1.00 1.00 O ATOM 107 CB ASN A 9 2.451 -1.969 2.041 1.00 1.00 C ATOM 108 CG ASN A 9 3.379 -0.872 2.544 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.931 0.092 3.158 1.00 1.00 O ATOM 110 ND2 ASN A 9 4.651 -0.952 2.311 1.00 1.00 N ATOM 0 H ASN A 9 1.011 -3.517 0.811 1.00 1.00 H new ATOM 0 HA ASN A 9 2.011 -1.000 0.156 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.453 -1.825 2.454 1.00 1.00 H new ATOM 0 HB3 ASN A 9 2.804 -2.939 2.390 1.00 1.00 H new ATOM 0 HD21 ASN A 9 5.277 -0.215 2.637 1.00 1.00 H new ATOM 0 HD22 ASN A 9 5.027 -1.752 1.801 1.00 1.00 H new ATOM 117 N TYR A 10 4.028 -1.610 -1.266 1.00 1.00 N ATOM 118 CA TYR A 10 5.330 -1.728 -1.909 1.00 1.00 C ATOM 119 C TYR A 10 6.373 -0.926 -1.130 1.00 1.00 C ATOM 120 O TYR A 10 6.187 -0.626 0.048 1.00 1.00 O ATOM 121 CB TYR A 10 5.250 -1.202 -3.349 1.00 1.00 C ATOM 122 CG TYR A 10 3.853 -1.381 -3.895 1.00 1.00 C ATOM 123 CD1 TYR A 10 3.502 -2.573 -4.534 1.00 1.00 C ATOM 124 CD2 TYR A 10 2.913 -0.353 -3.765 1.00 1.00 C ATOM 125 CE1 TYR A 10 2.207 -2.738 -5.045 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.618 -0.519 -4.274 1.00 1.00 C ATOM 127 CZ TYR A 10 1.267 -1.712 -4.914 1.00 1.00 C ATOM 128 OH TYR A 10 -0.004 -1.872 -5.420 1.00 1.00 O ATOM 0 H TYR A 10 3.339 -1.078 -1.798 1.00 1.00 H new ATOM 0 HA TYR A 10 5.622 -2.778 -1.923 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.525 -0.148 -3.374 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.965 -1.733 -3.978 1.00 1.00 H new ATOM 0 HD1 TYR A 10 4.228 -3.367 -4.634 1.00 1.00 H new ATOM 0 HD2 TYR A 10 3.185 0.569 -3.272 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.936 -3.659 -5.540 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.892 0.274 -4.172 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.531 -1.065 -5.243 1.00 1.00 H new ATOM 138 N ASP A 11 7.460 -0.561 -1.791 1.00 1.00 N ATOM 139 CA ASP A 11 8.503 0.221 -1.135 1.00 1.00 C ATOM 140 C ASP A 11 7.988 1.617 -0.783 1.00 1.00 C ATOM 141 O ASP A 11 8.528 2.298 0.089 1.00 1.00 O ATOM 142 CB ASP A 11 9.720 0.320 -2.055 1.00 1.00 C ATOM 143 CG ASP A 11 10.646 -0.857 -1.808 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.256 -1.965 -2.115 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.729 -0.641 -1.303 1.00 1.00 O ATOM 0 H ASP A 11 7.645 -0.788 -2.768 1.00 1.00 H new ATOM 0 HA ASP A 11 8.791 -0.277 -0.209 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.400 0.331 -3.097 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.249 1.256 -1.874 1.00 1.00 H new ATOM 150 N HIS A 12 6.930 2.019 -1.461 1.00 1.00 N ATOM 151 CA HIS A 12 6.320 3.327 -1.228 1.00 1.00 C ATOM 152 C HIS A 12 4.915 3.377 -1.834 1.00 1.00 C ATOM 153 O HIS A 12 4.701 3.954 -2.904 1.00 1.00 O ATOM 154 CB HIS A 12 7.202 4.429 -1.830 1.00 1.00 C ATOM 155 CG HIS A 12 7.534 4.110 -3.261 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.106 3.118 -4.104 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 8.420 4.876 -3.998 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 7.718 3.263 -5.348 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 8.499 4.340 -5.228 1.00 1.00 N flip ATOM 0 H HIS A 12 6.470 1.462 -2.181 1.00 1.00 H new ATOM 0 HA HIS A 12 6.236 3.490 -0.154 1.00 1.00 H new ATOM 0 HB2 HIS A 12 6.686 5.388 -1.775 1.00 1.00 H new ATOM 0 HB3 HIS A 12 8.120 4.527 -1.250 1.00 1.00 H new ATOM 0 HD2 HIS A 12 8.952 5.748 -3.648 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.589 2.639 -6.220 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.083 4.710 -5.978 1.00 1.00 H new ATOM 167 N PRO A 13 3.963 2.768 -1.177 1.00 1.00 N ATOM 168 CA PRO A 13 2.548 2.721 -1.659 1.00 1.00 C ATOM 169 C PRO A 13 1.801 4.031 -1.406 1.00 1.00 C ATOM 170 O PRO A 13 0.576 4.098 -1.544 1.00 1.00 O ATOM 171 CB PRO A 13 1.945 1.582 -0.838 1.00 1.00 C ATOM 172 CG PRO A 13 2.702 1.603 0.447 1.00 1.00 C ATOM 173 CD PRO A 13 4.122 2.058 0.105 1.00 1.00 C ATOM 0 HA PRO A 13 2.482 2.571 -2.737 1.00 1.00 H new ATOM 0 HB2 PRO A 13 0.878 1.734 -0.672 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.055 0.625 -1.347 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.237 2.284 1.160 1.00 1.00 H new ATOM 0 HG3 PRO A 13 2.711 0.616 0.908 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.530 2.711 0.876 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.802 1.211 0.012 1.00 1.00 H new ATOM 181 N GLU A 14 2.545 5.062 -1.030 1.00 1.00 N ATOM 182 CA GLU A 14 1.959 6.372 -0.754 1.00 1.00 C ATOM 183 C GLU A 14 1.038 6.327 0.467 1.00 1.00 C ATOM 184 O GLU A 14 0.282 7.266 0.720 1.00 1.00 O ATOM 185 CB GLU A 14 1.179 6.853 -1.979 1.00 1.00 C ATOM 186 CG GLU A 14 1.140 8.383 -1.997 1.00 1.00 C ATOM 187 CD GLU A 14 0.645 8.875 -3.347 1.00 1.00 C ATOM 188 OE1 GLU A 14 1.193 8.452 -4.345 1.00 1.00 O ATOM 189 OE2 GLU A 14 -0.280 9.660 -3.364 1.00 1.00 O ATOM 0 H GLU A 14 3.557 5.019 -0.908 1.00 1.00 H new ATOM 0 HA GLU A 14 2.769 7.068 -0.536 1.00 1.00 H new ATOM 0 HB2 GLU A 14 1.648 6.481 -2.890 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.165 6.454 -1.956 1.00 1.00 H new ATOM 0 HG2 GLU A 14 0.485 8.748 -1.206 1.00 1.00 H new ATOM 0 HG3 GLU A 14 2.134 8.783 -1.797 1.00 1.00 H new ATOM 196 N ILE A 15 1.119 5.237 1.221 1.00 1.00 N ATOM 197 CA ILE A 15 0.298 5.068 2.425 1.00 1.00 C ATOM 198 C ILE A 15 -1.125 5.605 2.203 1.00 1.00 C ATOM 199 O ILE A 15 -1.731 6.208 3.090 1.00 1.00 O ATOM 200 CB ILE A 15 0.964 5.789 3.601 1.00 1.00 C ATOM 201 CG1 ILE A 15 2.363 5.207 3.838 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.130 5.595 4.868 1.00 1.00 C ATOM 203 CD1 ILE A 15 3.386 5.944 2.973 1.00 1.00 C ATOM 0 H ILE A 15 1.743 4.455 1.024 1.00 1.00 H new ATOM 0 HA ILE A 15 0.220 4.004 2.650 1.00 1.00 H new ATOM 0 HB ILE A 15 1.038 6.851 3.367 1.00 1.00 H new ATOM 0 HG12 ILE A 15 2.631 5.298 4.891 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.370 4.144 3.598 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.609 6.110 5.701 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.868 6.005 4.713 1.00 1.00 H new ATOM 0 HG23 ILE A 15 0.054 4.531 5.094 1.00 1.00 H new ATOM 0 HD11 ILE A 15 4.378 5.526 3.146 1.00 1.00 H new ATOM 0 HD12 ILE A 15 3.123 5.830 1.921 1.00 1.00 H new ATOM 0 HD13 ILE A 15 3.388 7.002 3.234 1.00 1.00 H new ATOM 215 N CYS A 16 -1.652 5.377 1.007 1.00 1.00 N ATOM 216 CA CYS A 16 -3.003 5.834 0.664 1.00 1.00 C ATOM 217 C CYS A 16 -3.121 7.356 0.754 1.00 1.00 C ATOM 218 O CYS A 16 -4.223 7.896 0.826 1.00 1.00 O ATOM 219 CB CYS A 16 -4.024 5.186 1.601 1.00 1.00 C ATOM 220 SG CYS A 16 -5.193 4.197 0.632 1.00 1.00 S ATOM 0 H CYS A 16 -1.171 4.881 0.257 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.204 5.538 -0.366 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.515 4.555 2.330 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.558 5.954 2.161 1.00 1.00 H new HETATM 225 N NH2 A 17 -2.049 8.084 0.753 1.00 1.00 N TER 228 NH2 A 17