USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 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= -2.75 K(o=-2.6,f=-4.6) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.105 USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.0396 (180deg=-0.0495) USER MOD Single : A 4 SER OG : rot -36:sc= 0.162 USER MOD Single : A 5 ASN : amide:sc= -0.609 X(o=-0.61,f=-0.9) USER MOD Single : A 12 HIS : no HD1:sc= -5.62! C(o=-5.6!,f=-10!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-2.4!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.096 6.322 1.887 1.00 0.00 N ATOM 2 CA GLY A 1 -5.252 5.881 0.753 1.00 0.00 C ATOM 3 C GLY A 1 -4.618 4.565 1.051 1.00 0.00 C ATOM 4 O GLY A 1 -5.029 3.872 1.961 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.569 7.215 1.641 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.812 5.595 2.090 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.501 6.466 2.727 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.858 5.803 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.481 6.626 0.555 1.00 0.00 H new ATOM 10 N CYS A 2 -3.618 4.237 0.272 1.00 0.00 N ATOM 11 CA CYS A 2 -2.865 2.953 0.430 1.00 0.00 C ATOM 12 C CYS A 2 -2.372 2.733 1.859 1.00 0.00 C ATOM 13 O CYS A 2 -2.339 1.643 2.393 1.00 0.00 O ATOM 14 CB CYS A 2 -1.675 2.974 -0.499 1.00 0.00 C ATOM 15 SG CYS A 2 -0.835 1.396 -0.775 1.00 0.00 S ATOM 0 H CYS A 2 -3.282 4.825 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.547 2.137 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.003 3.359 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.947 3.683 -0.104 1.00 0.00 H new ATOM 20 N CYS A 3 -1.980 3.825 2.435 1.00 0.00 N ATOM 21 CA CYS A 3 -1.479 3.787 3.822 1.00 0.00 C ATOM 22 C CYS A 3 -2.600 3.619 4.831 1.00 0.00 C ATOM 23 O CYS A 3 -2.394 3.061 5.891 1.00 0.00 O ATOM 24 CB CYS A 3 -0.694 5.098 4.096 1.00 0.00 C ATOM 25 SG CYS A 3 -0.973 6.068 5.606 1.00 0.00 S ATOM 0 H CYS A 3 -1.986 4.748 2.000 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.826 2.921 3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.366 4.844 4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.881 5.763 3.253 1.00 0.00 H new ATOM 30 N SER A 4 -3.766 4.073 4.462 1.00 0.00 N ATOM 31 CA SER A 4 -4.926 3.983 5.367 1.00 0.00 C ATOM 32 C SER A 4 -5.750 2.750 5.013 1.00 0.00 C ATOM 33 O SER A 4 -6.745 2.435 5.636 1.00 0.00 O ATOM 34 CB SER A 4 -5.763 5.265 5.216 1.00 0.00 C ATOM 35 OG SER A 4 -6.582 5.282 6.377 1.00 0.00 O ATOM 0 H SER A 4 -3.958 4.506 3.559 1.00 0.00 H new ATOM 0 HA SER A 4 -4.600 3.889 6.403 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.130 6.151 5.162 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.362 5.245 4.306 1.00 0.00 H new ATOM 0 HG SER A 4 -6.846 4.366 6.605 1.00 0.00 H new ATOM 41 N ASN A 5 -5.265 2.100 3.993 1.00 0.00 N ATOM 42 CA ASN A 5 -5.886 0.862 3.458 1.00 0.00 C ATOM 43 C ASN A 5 -5.433 -0.264 4.375 1.00 0.00 C ATOM 44 O ASN A 5 -4.604 -0.043 5.227 1.00 0.00 O ATOM 45 CB ASN A 5 -5.375 0.687 2.052 1.00 0.00 C ATOM 46 CG ASN A 5 -6.256 1.332 0.985 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.047 2.222 1.228 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.127 0.879 -0.231 1.00 0.00 N ATOM 0 H ASN A 5 -4.427 2.392 3.489 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.975 0.885 3.427 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.373 1.111 1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.286 -0.378 1.839 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.692 1.272 -0.984 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.461 0.132 -0.429 1.00 0.00 H new ATOM 55 N PRO A 6 -5.990 -1.432 4.226 1.00 0.00 N ATOM 56 CA PRO A 6 -5.566 -2.601 4.990 1.00 0.00 C ATOM 57 C PRO A 6 -4.437 -3.340 4.330 1.00 0.00 C ATOM 58 O PRO A 6 -3.354 -3.449 4.865 1.00 0.00 O ATOM 59 CB PRO A 6 -6.751 -3.460 5.128 1.00 0.00 C ATOM 60 CG PRO A 6 -7.597 -3.075 3.948 1.00 0.00 C ATOM 61 CD PRO A 6 -7.109 -1.744 3.346 1.00 0.00 C ATOM 0 HA PRO A 6 -5.180 -2.293 5.962 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.486 -4.517 5.105 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.270 -3.282 6.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.556 -3.859 3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.639 -2.982 4.255 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.798 -1.851 2.307 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.880 -0.974 3.370 1.00 0.00 H new ATOM 69 N VAL A 7 -4.780 -3.809 3.166 1.00 0.00 N ATOM 70 CA VAL A 7 -3.839 -4.584 2.326 1.00 0.00 C ATOM 71 C VAL A 7 -2.703 -3.750 1.813 1.00 0.00 C ATOM 72 O VAL A 7 -1.560 -4.157 1.808 1.00 0.00 O ATOM 73 CB VAL A 7 -4.582 -5.173 1.126 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.639 -6.054 0.267 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.697 -6.013 1.674 1.00 0.00 C ATOM 0 H VAL A 7 -5.704 -3.681 2.752 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.427 -5.370 2.959 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.958 -4.375 0.486 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.192 -6.461 -0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.809 -5.449 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.252 -6.872 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.257 -6.456 0.851 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.283 -6.805 2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.362 -5.390 2.272 1.00 0.00 H new ATOM 85 N CYS A 8 -3.093 -2.586 1.396 1.00 0.00 N ATOM 86 CA CYS A 8 -2.112 -1.631 0.850 1.00 0.00 C ATOM 87 C CYS A 8 -1.264 -1.102 2.000 1.00 0.00 C ATOM 88 O CYS A 8 -0.179 -0.607 1.774 1.00 0.00 O ATOM 89 CB CYS A 8 -2.919 -0.569 0.165 1.00 0.00 C ATOM 90 SG CYS A 8 -2.290 0.135 -1.381 1.00 0.00 S ATOM 0 H CYS A 8 -4.058 -2.256 1.412 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.417 -2.068 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.907 -0.983 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.055 0.250 0.871 1.00 0.00 H new ATOM 95 N HIS A 9 -1.786 -1.219 3.201 1.00 0.00 N ATOM 96 CA HIS A 9 -1.013 -0.733 4.388 1.00 0.00 C ATOM 97 C HIS A 9 -0.162 -1.892 4.895 1.00 0.00 C ATOM 98 O HIS A 9 0.863 -1.700 5.513 1.00 0.00 O ATOM 99 CB HIS A 9 -1.985 -0.316 5.427 1.00 0.00 C ATOM 100 CG HIS A 9 -1.343 -0.004 6.786 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.120 0.362 6.986 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.896 -0.047 8.055 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.082 0.535 8.253 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.996 0.291 8.956 1.00 0.00 N ATOM 0 H HIS A 9 -2.699 -1.624 3.407 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.369 0.110 4.136 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.520 0.567 5.077 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.724 -1.106 5.558 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.918 -0.319 8.275 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.025 0.843 8.679 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.112 0.349 9.968 1.00 0.00 H new ATOM 112 N LEU A 10 -0.637 -3.073 4.605 1.00 0.00 N ATOM 113 CA LEU A 10 0.029 -4.322 5.000 1.00 0.00 C ATOM 114 C LEU A 10 1.337 -4.283 4.232 1.00 0.00 C ATOM 115 O LEU A 10 2.413 -4.415 4.781 1.00 0.00 O ATOM 116 CB LEU A 10 -0.896 -5.433 4.572 1.00 0.00 C ATOM 117 CG LEU A 10 -0.965 -6.535 5.618 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.440 -7.118 5.876 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.605 -5.987 6.921 1.00 0.00 C ATOM 0 H LEU A 10 -1.503 -3.215 4.085 1.00 0.00 H new ATOM 0 HA LEU A 10 0.234 -4.461 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.894 -5.031 4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.552 -5.850 3.625 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.594 -7.345 5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.375 -7.906 6.627 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.838 -7.532 4.949 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.101 -6.329 6.234 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.651 -6.782 7.666 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.001 -5.165 7.305 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.613 -5.629 6.709 1.00 0.00 H new ATOM 131 N GLU A 11 1.151 -4.095 2.951 1.00 0.00 N ATOM 132 CA GLU A 11 2.285 -4.014 2.019 1.00 0.00 C ATOM 133 C GLU A 11 3.115 -2.753 2.342 1.00 0.00 C ATOM 134 O GLU A 11 4.324 -2.820 2.456 1.00 0.00 O ATOM 135 CB GLU A 11 1.721 -3.952 0.598 1.00 0.00 C ATOM 136 CG GLU A 11 0.993 -5.265 0.257 1.00 0.00 C ATOM 137 CD GLU A 11 0.190 -5.063 -1.041 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.851 -4.433 -0.944 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.660 -5.548 -2.057 1.00 0.00 O ATOM 0 H GLU A 11 0.235 -3.993 2.514 1.00 0.00 H new ATOM 0 HA GLU A 11 2.937 -4.882 2.112 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.032 -3.112 0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.528 -3.780 -0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.712 -6.075 0.134 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.328 -5.551 1.072 1.00 0.00 H new ATOM 146 N HIS A 12 2.422 -1.645 2.479 1.00 0.00 N ATOM 147 CA HIS A 12 3.057 -0.336 2.788 1.00 0.00 C ATOM 148 C HIS A 12 2.812 0.131 4.236 1.00 0.00 C ATOM 149 O HIS A 12 2.165 1.124 4.510 1.00 0.00 O ATOM 150 CB HIS A 12 2.514 0.697 1.778 1.00 0.00 C ATOM 151 CG HIS A 12 2.314 0.219 0.329 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.281 -0.998 -0.094 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.130 0.971 -0.821 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.096 -1.024 -1.374 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.996 0.183 -1.869 1.00 0.00 N ATOM 0 H HIS A 12 1.407 -1.601 2.385 1.00 0.00 H new ATOM 0 HA HIS A 12 4.138 -0.442 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.557 1.063 2.149 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.196 1.547 1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.101 2.050 -0.854 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.032 -1.929 -1.961 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.848 0.452 -2.842 1.00 0.00 H new ATOM 163 N SER A 13 3.362 -0.650 5.129 1.00 0.00 N ATOM 164 CA SER A 13 3.280 -0.413 6.594 1.00 0.00 C ATOM 165 C SER A 13 4.523 0.407 6.964 1.00 0.00 C ATOM 166 O SER A 13 4.913 0.510 8.111 1.00 0.00 O ATOM 167 CB SER A 13 3.282 -1.766 7.325 1.00 0.00 C ATOM 168 OG SER A 13 2.771 -1.457 8.613 1.00 0.00 O ATOM 0 H SER A 13 3.892 -1.486 4.882 1.00 0.00 H new ATOM 0 HA SER A 13 2.370 0.117 6.877 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.658 -2.498 6.812 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.286 -2.187 7.383 1.00 0.00 H new ATOM 0 HG SER A 13 3.268 -0.701 8.989 1.00 0.00 H new ATOM 174 N ASN A 14 5.094 0.962 5.931 1.00 0.00 N ATOM 175 CA ASN A 14 6.317 1.782 6.005 1.00 0.00 C ATOM 176 C ASN A 14 5.840 3.204 6.162 1.00 0.00 C ATOM 177 O ASN A 14 6.038 3.871 7.159 1.00 0.00 O ATOM 178 CB ASN A 14 7.045 1.450 4.701 1.00 0.00 C ATOM 179 CG ASN A 14 8.172 2.450 4.421 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.879 3.581 3.839 1.00 0.00 O flip ATOM 181 ND2 ASN A 14 9.323 2.213 4.728 1.00 0.00 N flip ATOM 0 H ASN A 14 4.730 0.867 4.983 1.00 0.00 H new ATOM 0 HA ASN A 14 7.009 1.607 6.829 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.456 0.442 4.758 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.335 1.458 3.874 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.558 1.331 5.183 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.054 2.896 4.531 1.00 0.00 H new ATOM 188 N LEU A 15 5.203 3.572 5.086 1.00 0.00 N ATOM 189 CA LEU A 15 4.601 4.906 4.914 1.00 0.00 C ATOM 190 C LEU A 15 3.681 5.180 6.092 1.00 0.00 C ATOM 191 O LEU A 15 3.794 6.186 6.764 1.00 0.00 O ATOM 192 CB LEU A 15 3.775 4.962 3.607 1.00 0.00 C ATOM 193 CG LEU A 15 3.515 3.638 2.934 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.193 3.749 2.107 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.735 3.251 2.029 1.00 0.00 C ATOM 0 H LEU A 15 5.074 2.960 4.280 1.00 0.00 H new ATOM 0 HA LEU A 15 5.393 5.653 4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.816 5.431 3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.293 5.611 2.901 1.00 0.00 H new ATOM 0 HG LEU A 15 3.397 2.848 3.676 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.991 2.798 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.366 3.994 2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.298 4.532 1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.540 2.293 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.882 4.018 1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.633 3.172 2.642 1.00 0.00 H new ATOM 207 N CYS A 16 2.793 4.239 6.284 1.00 0.00 N ATOM 208 CA CYS A 16 1.811 4.319 7.369 1.00 0.00 C ATOM 209 C CYS A 16 2.273 3.521 8.590 1.00 0.00 C ATOM 210 O CYS A 16 1.990 3.854 9.724 1.00 0.00 O ATOM 211 CB CYS A 16 0.521 3.792 6.807 1.00 0.00 C ATOM 212 SG CYS A 16 -0.960 4.767 7.152 1.00 0.00 S ATOM 0 H CYS A 16 2.718 3.400 5.709 1.00 0.00 H new ATOM 0 HA CYS A 16 1.686 5.344 7.719 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.629 3.705 5.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.365 2.785 7.194 1.00 0.00 H new HETATM 217 N NH2 A 17 2.992 2.456 8.385 1.00 0.00 N TER 220 NH2 A 17