USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 hydrogens (2 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 Set 1.1: A 9 HIS : no HD1:sc= -2.65 K(o=-2.5,f=-4.5) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.106 USER MOD Set 2.1: A 1 GLY N :NH3+ -178:sc= 0.448 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot -160:sc= 0.441 USER MOD Single : A 5 ASN : amide:sc= -0.992 X(o=-0.99,f=-1.3) USER MOD Single : A 12 HIS : no HD1:sc= -4.97! C(o=-5!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -0.0392 K(o=-0.039,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.638 5.930 1.158 1.00 0.00 N ATOM 2 CA GLY A 1 -5.234 5.869 0.692 1.00 0.00 C ATOM 3 C GLY A 1 -4.609 4.564 1.042 1.00 0.00 C ATOM 4 O GLY A 1 -5.033 3.884 1.955 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.060 6.836 0.871 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.178 5.148 0.736 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.664 5.849 2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.199 6.014 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.663 6.681 1.141 1.00 0.00 H new ATOM 10 N CYS A 2 -3.588 4.241 0.294 1.00 0.00 N ATOM 11 CA CYS A 2 -2.819 2.973 0.477 1.00 0.00 C ATOM 12 C CYS A 2 -2.332 2.755 1.907 1.00 0.00 C ATOM 13 O CYS A 2 -2.286 1.662 2.433 1.00 0.00 O ATOM 14 CB CYS A 2 -1.625 3.001 -0.444 1.00 0.00 C ATOM 15 SG CYS A 2 -0.789 1.422 -0.731 1.00 0.00 S ATOM 0 H CYS A 2 -3.242 4.827 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.496 2.151 0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.947 3.397 -1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.897 3.703 -0.038 1.00 0.00 H new ATOM 20 N CYS A 3 -1.961 3.850 2.493 1.00 0.00 N ATOM 21 CA CYS A 3 -1.466 3.811 3.881 1.00 0.00 C ATOM 22 C CYS A 3 -2.578 3.626 4.894 1.00 0.00 C ATOM 23 O CYS A 3 -2.361 3.057 5.946 1.00 0.00 O ATOM 24 CB CYS A 3 -0.690 5.126 4.161 1.00 0.00 C ATOM 25 SG CYS A 3 -0.958 6.077 5.684 1.00 0.00 S ATOM 0 H CYS A 3 -1.981 4.775 2.065 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.811 2.947 3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.372 4.882 4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.894 5.798 3.327 1.00 0.00 H new ATOM 30 N SER A 4 -3.749 4.078 4.540 1.00 0.00 N ATOM 31 CA SER A 4 -4.899 3.971 5.453 1.00 0.00 C ATOM 32 C SER A 4 -5.734 2.754 5.070 1.00 0.00 C ATOM 33 O SER A 4 -6.739 2.439 5.678 1.00 0.00 O ATOM 34 CB SER A 4 -5.733 5.269 5.359 1.00 0.00 C ATOM 35 OG SER A 4 -5.729 5.636 3.987 1.00 0.00 O ATOM 0 H SER A 4 -3.951 4.521 3.644 1.00 0.00 H new ATOM 0 HA SER A 4 -4.561 3.845 6.482 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.750 5.107 5.717 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.300 6.057 5.975 1.00 0.00 H new ATOM 0 HG SER A 4 -5.956 6.585 3.902 1.00 0.00 H new ATOM 41 N ASN A 5 -5.246 2.116 4.043 1.00 0.00 N ATOM 42 CA ASN A 5 -5.874 0.892 3.482 1.00 0.00 C ATOM 43 C ASN A 5 -5.436 -0.248 4.389 1.00 0.00 C ATOM 44 O ASN A 5 -4.614 -0.044 5.251 1.00 0.00 O ATOM 45 CB ASN A 5 -5.350 0.728 2.079 1.00 0.00 C ATOM 46 CG ASN A 5 -6.208 1.393 1.007 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.040 2.245 1.255 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.011 1.002 -0.220 1.00 0.00 N ATOM 0 H ASN A 5 -4.402 2.408 3.551 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.963 0.927 3.438 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.342 1.141 2.029 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.270 -0.336 1.856 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.556 1.411 -0.979 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.312 0.287 -0.421 1.00 0.00 H new ATOM 55 N PRO A 6 -5.998 -1.410 4.221 1.00 0.00 N ATOM 56 CA PRO A 6 -5.586 -2.592 4.974 1.00 0.00 C ATOM 57 C PRO A 6 -4.455 -3.330 4.313 1.00 0.00 C ATOM 58 O PRO A 6 -3.375 -3.448 4.852 1.00 0.00 O ATOM 59 CB PRO A 6 -6.777 -3.446 5.094 1.00 0.00 C ATOM 60 CG PRO A 6 -7.612 -3.041 3.913 1.00 0.00 C ATOM 61 CD PRO A 6 -7.111 -1.707 3.330 1.00 0.00 C ATOM 0 HA PRO A 6 -5.205 -2.298 5.952 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.518 -4.504 5.060 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.301 -3.276 6.035 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.571 -3.817 3.148 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.655 -2.944 4.214 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.793 -1.805 2.292 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.877 -0.932 3.356 1.00 0.00 H new ATOM 69 N VAL A 7 -4.795 -3.788 3.143 1.00 0.00 N ATOM 70 CA VAL A 7 -3.854 -4.560 2.302 1.00 0.00 C ATOM 71 C VAL A 7 -2.712 -3.728 1.799 1.00 0.00 C ATOM 72 O VAL A 7 -1.571 -4.141 1.790 1.00 0.00 O ATOM 73 CB VAL A 7 -4.594 -5.137 1.095 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.652 -6.017 0.236 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.720 -5.971 1.632 1.00 0.00 C ATOM 0 H VAL A 7 -5.716 -3.652 2.726 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.448 -5.352 2.932 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.962 -4.334 0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.203 -6.415 -0.616 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.817 -5.415 -0.121 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.273 -6.841 0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.279 -6.405 0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.317 -6.769 2.255 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.384 -5.345 2.229 1.00 0.00 H new ATOM 85 N CYS A 8 -3.096 -2.557 1.395 1.00 0.00 N ATOM 86 CA CYS A 8 -2.108 -1.602 0.861 1.00 0.00 C ATOM 87 C CYS A 8 -1.267 -1.081 2.019 1.00 0.00 C ATOM 88 O CYS A 8 -0.180 -0.584 1.799 1.00 0.00 O ATOM 89 CB CYS A 8 -2.902 -0.531 0.180 1.00 0.00 C ATOM 90 SG CYS A 8 -2.254 0.179 -1.355 1.00 0.00 S ATOM 0 H CYS A 8 -4.059 -2.221 1.413 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.413 -2.041 0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.891 -0.936 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.038 0.284 0.891 1.00 0.00 H new ATOM 95 N HIS A 9 -1.792 -1.205 3.215 1.00 0.00 N ATOM 96 CA HIS A 9 -1.020 -0.724 4.407 1.00 0.00 C ATOM 97 C HIS A 9 -0.167 -1.884 4.905 1.00 0.00 C ATOM 98 O HIS A 9 0.859 -1.694 5.523 1.00 0.00 O ATOM 99 CB HIS A 9 -1.993 -0.315 5.448 1.00 0.00 C ATOM 100 CG HIS A 9 -1.349 -0.001 6.807 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.124 0.357 7.006 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.903 -0.031 8.074 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.079 0.534 8.272 1.00 0.00 C ATOM 104 NE2 HIS A 9 -1.002 0.305 8.975 1.00 0.00 N ATOM 0 H HIS A 9 -2.706 -1.611 3.417 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.378 0.122 4.161 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.535 0.565 5.101 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.727 -1.110 5.579 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.928 -0.292 8.294 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.025 0.834 8.697 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.119 0.371 9.986 1.00 0.00 H new ATOM 112 N LEU A 10 -0.640 -3.064 4.609 1.00 0.00 N ATOM 113 CA LEU A 10 0.031 -4.314 4.996 1.00 0.00 C ATOM 114 C LEU A 10 1.333 -4.269 4.216 1.00 0.00 C ATOM 115 O LEU A 10 2.415 -4.393 4.756 1.00 0.00 O ATOM 116 CB LEU A 10 -0.898 -5.424 4.568 1.00 0.00 C ATOM 117 CG LEU A 10 -0.963 -6.528 5.611 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.442 -7.117 5.857 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.592 -5.982 6.922 1.00 0.00 C ATOM 0 H LEU A 10 -1.506 -3.206 4.090 1.00 0.00 H new ATOM 0 HA LEU A 10 0.245 -4.458 6.055 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.897 -5.020 4.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.559 -5.838 3.619 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.598 -7.334 5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.380 -7.906 6.606 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.831 -7.530 4.926 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.109 -6.331 6.212 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.635 -6.779 7.664 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.983 -5.163 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.600 -5.621 6.719 1.00 0.00 H new ATOM 131 N GLU A 11 1.135 -4.083 2.937 1.00 0.00 N ATOM 132 CA GLU A 11 2.257 -3.995 1.990 1.00 0.00 C ATOM 133 C GLU A 11 3.088 -2.730 2.295 1.00 0.00 C ATOM 134 O GLU A 11 4.301 -2.785 2.343 1.00 0.00 O ATOM 135 CB GLU A 11 1.669 -3.948 0.578 1.00 0.00 C ATOM 136 CG GLU A 11 0.971 -5.282 0.251 1.00 0.00 C ATOM 137 CD GLU A 11 0.166 -5.116 -1.051 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.856 -4.451 -0.977 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.618 -5.659 -2.046 1.00 0.00 O ATOM 0 H GLU A 11 0.213 -3.987 2.510 1.00 0.00 H new ATOM 0 HA GLU A 11 2.920 -4.856 2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.956 -3.127 0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.459 -3.755 -0.147 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.709 -6.076 0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.311 -5.573 1.068 1.00 0.00 H new ATOM 146 N HIS A 12 2.395 -1.631 2.492 1.00 0.00 N ATOM 147 CA HIS A 12 3.035 -0.322 2.794 1.00 0.00 C ATOM 148 C HIS A 12 2.807 0.137 4.248 1.00 0.00 C ATOM 149 O HIS A 12 2.169 1.133 4.533 1.00 0.00 O ATOM 150 CB HIS A 12 2.479 0.719 1.800 1.00 0.00 C ATOM 151 CG HIS A 12 2.266 0.261 0.348 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.067 -0.944 -0.057 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.239 1.009 -0.817 1.00 0.00 C ATOM 154 CE1 HIS A 12 1.928 -0.969 -1.342 1.00 0.00 C ATOM 155 NE2 HIS A 12 2.029 0.230 -1.859 1.00 0.00 N ATOM 0 H HIS A 12 1.376 -1.594 2.453 1.00 0.00 H new ATOM 0 HA HIS A 12 4.114 -0.429 2.684 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.524 1.077 2.185 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.158 1.572 1.789 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.371 2.080 -0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.751 -1.866 -1.917 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.961 0.499 -2.841 1.00 0.00 H new ATOM 163 N SER A 13 3.358 -0.653 5.132 1.00 0.00 N ATOM 164 CA SER A 13 3.288 -0.422 6.599 1.00 0.00 C ATOM 165 C SER A 13 4.539 0.388 6.965 1.00 0.00 C ATOM 166 O SER A 13 4.936 0.482 8.111 1.00 0.00 O ATOM 167 CB SER A 13 3.286 -1.778 7.323 1.00 0.00 C ATOM 168 OG SER A 13 2.784 -1.472 8.615 1.00 0.00 O ATOM 0 H SER A 13 3.880 -1.492 4.877 1.00 0.00 H new ATOM 0 HA SER A 13 2.384 0.113 6.890 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.655 -2.504 6.810 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.287 -2.206 7.374 1.00 0.00 H new ATOM 0 HG SER A 13 3.288 -0.721 8.992 1.00 0.00 H new ATOM 174 N ASN A 14 5.106 0.944 5.932 1.00 0.00 N ATOM 175 CA ASN A 14 6.335 1.756 6.002 1.00 0.00 C ATOM 176 C ASN A 14 5.869 3.180 6.170 1.00 0.00 C ATOM 177 O ASN A 14 6.078 3.839 7.170 1.00 0.00 O ATOM 178 CB ASN A 14 7.050 1.426 4.690 1.00 0.00 C ATOM 179 CG ASN A 14 8.145 2.455 4.382 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.921 3.425 3.685 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.337 2.280 4.881 1.00 0.00 N ATOM 0 H ASN A 14 4.735 0.856 4.986 1.00 0.00 H new ATOM 0 HA ASN A 14 7.031 1.572 6.820 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.490 0.431 4.753 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.327 1.405 3.874 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.076 2.956 4.686 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.530 1.468 5.467 1.00 0.00 H new ATOM 188 N LEU A 15 5.229 3.558 5.100 1.00 0.00 N ATOM 189 CA LEU A 15 4.636 4.897 4.939 1.00 0.00 C ATOM 190 C LEU A 15 3.721 5.170 6.123 1.00 0.00 C ATOM 191 O LEU A 15 3.845 6.171 6.801 1.00 0.00 O ATOM 192 CB LEU A 15 3.805 4.965 3.635 1.00 0.00 C ATOM 193 CG LEU A 15 3.528 3.644 2.962 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.210 3.775 2.131 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.744 3.239 2.062 1.00 0.00 C ATOM 0 H LEU A 15 5.091 2.951 4.292 1.00 0.00 H new ATOM 0 HA LEU A 15 5.433 5.639 4.890 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.852 5.444 3.859 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.327 5.609 2.927 1.00 0.00 H new ATOM 0 HG LEU A 15 3.396 2.856 3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.995 2.827 1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.385 4.033 2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.329 4.556 1.380 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.537 2.284 1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.904 4.003 1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.638 3.148 2.678 1.00 0.00 H new ATOM 207 N CYS A 16 2.827 4.235 6.312 1.00 0.00 N ATOM 208 CA CYS A 16 1.850 4.313 7.402 1.00 0.00 C ATOM 209 C CYS A 16 2.316 3.511 8.618 1.00 0.00 C ATOM 210 O CYS A 16 2.048 3.845 9.754 1.00 0.00 O ATOM 211 CB CYS A 16 0.554 3.791 6.845 1.00 0.00 C ATOM 212 SG CYS A 16 -0.924 4.759 7.216 1.00 0.00 S ATOM 0 H CYS A 16 2.743 3.401 5.730 1.00 0.00 H new ATOM 0 HA CYS A 16 1.729 5.337 7.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.652 3.718 5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.403 2.779 7.221 1.00 0.00 H new HETATM 217 N NH2 A 17 3.024 2.439 8.404 1.00 0.00 N TER 220 NH2 A 17