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= -2.73 K(o=-2.6,f=-4.5) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.0977 USER MOD Single : A 1 GLY N :NH3+ -178:sc= -0.0322 (180deg=-0.0398) USER MOD Single : A 4 SER OG : rot -36:sc= 0.159 USER MOD Single : A 5 ASN : amide:sc= -0.645 X(o=-0.65,f=-0.9) USER MOD Single : A 12 HIS : no HD1:sc= -5.55! C(o=-5.5!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -0.0513 K(o=-0.051,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.089 6.321 1.881 1.00 0.00 N ATOM 2 CA GLY A 1 -5.246 5.878 0.748 1.00 0.00 C ATOM 3 C GLY A 1 -4.613 4.561 1.049 1.00 0.00 C ATOM 4 O GLY A 1 -5.024 3.870 1.960 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.548 7.223 1.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.816 5.603 2.074 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.496 6.449 2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.852 5.799 -0.154 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.474 6.622 0.549 1.00 0.00 H new ATOM 10 N CYS A 2 -3.613 4.232 0.270 1.00 0.00 N ATOM 11 CA CYS A 2 -2.861 2.948 0.429 1.00 0.00 C ATOM 12 C CYS A 2 -2.368 2.729 1.859 1.00 0.00 C ATOM 13 O CYS A 2 -2.332 1.639 2.393 1.00 0.00 O ATOM 14 CB CYS A 2 -1.671 2.968 -0.499 1.00 0.00 C ATOM 15 SG CYS A 2 -0.832 1.389 -0.777 1.00 0.00 S ATOM 0 H CYS A 2 -3.276 4.819 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.543 2.132 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.998 3.354 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.942 3.676 -0.103 1.00 0.00 H new ATOM 20 N CYS A 3 -1.978 3.822 2.435 1.00 0.00 N ATOM 21 CA CYS A 3 -1.477 3.785 3.822 1.00 0.00 C ATOM 22 C CYS A 3 -2.598 3.617 4.831 1.00 0.00 C ATOM 23 O CYS A 3 -2.393 3.060 5.892 1.00 0.00 O ATOM 24 CB CYS A 3 -0.692 5.098 4.095 1.00 0.00 C ATOM 25 SG CYS A 3 -0.972 6.068 5.603 1.00 0.00 S ATOM 0 H CYS A 3 -1.986 4.745 2.000 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.824 2.920 3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.368 4.845 4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.880 5.762 3.251 1.00 0.00 H new ATOM 30 N SER A 4 -3.764 4.072 4.462 1.00 0.00 N ATOM 31 CA SER A 4 -4.925 3.983 5.366 1.00 0.00 C ATOM 32 C SER A 4 -5.749 2.750 5.012 1.00 0.00 C ATOM 33 O SER A 4 -6.747 2.436 5.634 1.00 0.00 O ATOM 34 CB SER A 4 -5.761 5.265 5.216 1.00 0.00 C ATOM 35 OG SER A 4 -6.579 5.284 6.377 1.00 0.00 O ATOM 0 H SER A 4 -3.955 4.506 3.559 1.00 0.00 H new ATOM 0 HA SER A 4 -4.599 3.889 6.402 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.127 6.150 5.161 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.361 5.245 4.306 1.00 0.00 H new ATOM 0 HG SER A 4 -6.845 4.369 6.605 1.00 0.00 H new ATOM 41 N ASN A 5 -5.263 2.100 3.993 1.00 0.00 N ATOM 42 CA ASN A 5 -5.884 0.862 3.458 1.00 0.00 C ATOM 43 C ASN A 5 -5.434 -0.264 4.375 1.00 0.00 C ATOM 44 O ASN A 5 -4.607 -0.043 5.231 1.00 0.00 O ATOM 45 CB ASN A 5 -5.370 0.687 2.052 1.00 0.00 C ATOM 46 CG ASN A 5 -6.248 1.332 0.984 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.045 2.217 1.226 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.108 0.886 -0.233 1.00 0.00 N ATOM 0 H ASN A 5 -4.425 2.392 3.490 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.973 0.886 3.426 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.368 1.110 1.988 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.280 -0.378 1.839 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.669 1.280 -0.988 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.437 0.143 -0.430 1.00 0.00 H new ATOM 55 N PRO A 6 -5.991 -1.431 4.225 1.00 0.00 N ATOM 56 CA PRO A 6 -5.568 -2.602 4.991 1.00 0.00 C ATOM 57 C PRO A 6 -4.439 -3.343 4.331 1.00 0.00 C ATOM 58 O PRO A 6 -3.357 -3.452 4.867 1.00 0.00 O ATOM 59 CB PRO A 6 -6.755 -3.460 5.128 1.00 0.00 C ATOM 60 CG PRO A 6 -7.599 -3.073 3.946 1.00 0.00 C ATOM 61 CD PRO A 6 -7.107 -1.744 3.344 1.00 0.00 C ATOM 0 HA PRO A 6 -5.182 -2.295 5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.492 -4.518 5.105 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.275 -3.281 6.069 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.559 -3.858 3.191 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.641 -2.977 4.251 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.794 -1.853 2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.877 -0.973 3.365 1.00 0.00 H new ATOM 69 N VAL A 7 -4.781 -3.812 3.167 1.00 0.00 N ATOM 70 CA VAL A 7 -3.841 -4.588 2.327 1.00 0.00 C ATOM 71 C VAL A 7 -2.705 -3.754 1.814 1.00 0.00 C ATOM 72 O VAL A 7 -1.561 -4.162 1.808 1.00 0.00 O ATOM 73 CB VAL A 7 -4.584 -5.177 1.129 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.643 -6.059 0.270 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.700 -6.016 1.678 1.00 0.00 C ATOM 0 H VAL A 7 -5.704 -3.683 2.753 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.429 -5.374 2.959 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.960 -4.379 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.197 -6.466 -0.576 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.813 -5.455 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.256 -6.877 0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.261 -6.459 0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.287 -6.808 2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.365 -5.392 2.275 1.00 0.00 H new ATOM 85 N CYS A 8 -3.095 -2.590 1.398 1.00 0.00 N ATOM 86 CA CYS A 8 -2.114 -1.635 0.851 1.00 0.00 C ATOM 87 C CYS A 8 -1.267 -1.105 2.002 1.00 0.00 C ATOM 88 O CYS A 8 -0.182 -0.609 1.774 1.00 0.00 O ATOM 89 CB CYS A 8 -2.919 -0.573 0.165 1.00 0.00 C ATOM 90 SG CYS A 8 -2.290 0.129 -1.381 1.00 0.00 S ATOM 0 H CYS A 8 -4.060 -2.259 1.415 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.420 -2.073 0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.907 -0.986 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.054 0.247 0.870 1.00 0.00 H new ATOM 95 N HIS A 9 -1.789 -1.223 3.202 1.00 0.00 N ATOM 96 CA HIS A 9 -1.016 -0.734 4.388 1.00 0.00 C ATOM 97 C HIS A 9 -0.163 -1.891 4.895 1.00 0.00 C ATOM 98 O HIS A 9 0.863 -1.697 5.510 1.00 0.00 O ATOM 99 CB HIS A 9 -1.988 -0.319 5.429 1.00 0.00 C ATOM 100 CG HIS A 9 -1.344 -0.010 6.787 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.122 0.364 6.984 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.891 -0.062 8.057 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.084 0.531 8.252 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.989 0.277 8.956 1.00 0.00 N ATOM 0 H HIS A 9 -2.701 -1.630 3.409 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.375 0.110 4.134 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.524 0.564 5.082 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.727 -1.109 5.559 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.911 -0.340 8.279 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.027 0.842 8.676 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.102 0.329 9.968 1.00 0.00 H new ATOM 112 N LEU A 10 -0.636 -3.073 4.607 1.00 0.00 N ATOM 113 CA LEU A 10 0.035 -4.320 5.003 1.00 0.00 C ATOM 114 C LEU A 10 1.340 -4.279 4.229 1.00 0.00 C ATOM 115 O LEU A 10 2.418 -4.405 4.776 1.00 0.00 O ATOM 116 CB LEU A 10 -0.891 -5.434 4.577 1.00 0.00 C ATOM 117 CG LEU A 10 -0.951 -6.535 5.624 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.455 -7.122 5.864 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.574 -5.983 6.936 1.00 0.00 C ATOM 0 H LEU A 10 -1.502 -3.218 4.088 1.00 0.00 H new ATOM 0 HA LEU A 10 0.245 -4.457 6.064 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.891 -5.034 4.409 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.551 -5.850 3.629 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.587 -7.343 5.264 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.397 -7.909 6.616 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.840 -7.537 4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.123 -6.335 6.213 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.614 -6.777 7.682 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.963 -5.162 7.312 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.583 -5.622 6.736 1.00 0.00 H new ATOM 131 N GLU A 11 1.149 -4.095 2.949 1.00 0.00 N ATOM 132 CA GLU A 11 2.280 -4.011 2.013 1.00 0.00 C ATOM 133 C GLU A 11 3.108 -2.747 2.329 1.00 0.00 C ATOM 134 O GLU A 11 4.318 -2.807 2.418 1.00 0.00 O ATOM 135 CB GLU A 11 1.708 -3.959 0.594 1.00 0.00 C ATOM 136 CG GLU A 11 0.988 -5.279 0.261 1.00 0.00 C ATOM 137 CD GLU A 11 0.180 -5.090 -1.034 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.850 -4.440 -0.944 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.635 -5.604 -2.043 1.00 0.00 O ATOM 0 H GLU A 11 0.231 -3.999 2.515 1.00 0.00 H new ATOM 0 HA GLU A 11 2.938 -4.875 2.106 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.012 -3.125 0.505 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.510 -3.783 -0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.713 -6.084 0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.328 -5.566 1.079 1.00 0.00 H new ATOM 146 N HIS A 12 2.412 -1.644 2.487 1.00 0.00 N ATOM 147 CA HIS A 12 3.046 -0.333 2.792 1.00 0.00 C ATOM 148 C HIS A 12 2.806 0.134 4.242 1.00 0.00 C ATOM 149 O HIS A 12 2.162 1.128 4.518 1.00 0.00 O ATOM 150 CB HIS A 12 2.495 0.701 1.785 1.00 0.00 C ATOM 151 CG HIS A 12 2.290 0.226 0.335 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.215 -0.990 -0.083 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.144 0.981 -0.817 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.039 -1.013 -1.365 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.989 0.196 -1.865 1.00 0.00 N ATOM 0 H HIS A 12 1.395 -1.605 2.413 1.00 0.00 H new ATOM 0 HA HIS A 12 4.127 -0.438 2.696 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.538 1.063 2.161 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.174 1.553 1.769 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.155 2.060 -0.852 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.945 -1.916 -1.949 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.860 0.468 -2.840 1.00 0.00 H new ATOM 163 N SER A 13 3.357 -0.648 5.134 1.00 0.00 N ATOM 164 CA SER A 13 3.278 -0.410 6.600 1.00 0.00 C ATOM 165 C SER A 13 4.523 0.408 6.967 1.00 0.00 C ATOM 166 O SER A 13 4.917 0.511 8.113 1.00 0.00 O ATOM 167 CB SER A 13 3.279 -1.762 7.332 1.00 0.00 C ATOM 168 OG SER A 13 2.769 -1.454 8.621 1.00 0.00 O ATOM 0 H SER A 13 3.885 -1.485 4.887 1.00 0.00 H new ATOM 0 HA SER A 13 2.370 0.121 6.884 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.654 -2.494 6.820 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.282 -2.184 7.390 1.00 0.00 H new ATOM 0 HG SER A 13 3.267 -0.699 8.998 1.00 0.00 H new ATOM 174 N ASN A 14 5.092 0.962 5.933 1.00 0.00 N ATOM 175 CA ASN A 14 6.317 1.781 6.003 1.00 0.00 C ATOM 176 C ASN A 14 5.842 3.203 6.163 1.00 0.00 C ATOM 177 O ASN A 14 6.044 3.869 7.160 1.00 0.00 O ATOM 178 CB ASN A 14 7.039 1.448 4.695 1.00 0.00 C ATOM 179 CG ASN A 14 8.128 2.480 4.383 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.897 3.452 3.692 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.323 2.307 4.874 1.00 0.00 N ATOM 0 H ASN A 14 4.725 0.867 4.986 1.00 0.00 H new ATOM 0 HA ASN A 14 7.012 1.605 6.824 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.485 0.456 4.765 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.319 1.417 3.877 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.058 2.986 4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.523 1.493 5.455 1.00 0.00 H new ATOM 188 N LEU A 15 5.205 3.573 5.088 1.00 0.00 N ATOM 189 CA LEU A 15 4.604 4.907 4.918 1.00 0.00 C ATOM 190 C LEU A 15 3.683 5.181 6.096 1.00 0.00 C ATOM 191 O LEU A 15 3.799 6.186 6.770 1.00 0.00 O ATOM 192 CB LEU A 15 3.778 4.965 3.611 1.00 0.00 C ATOM 193 CG LEU A 15 3.515 3.639 2.942 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.200 3.757 2.102 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.740 3.237 2.053 1.00 0.00 C ATOM 0 H LEU A 15 5.075 2.962 4.281 1.00 0.00 H new ATOM 0 HA LEU A 15 5.397 5.653 4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.820 5.437 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.298 5.611 2.903 1.00 0.00 H new ATOM 0 HG LEU A 15 3.384 2.853 3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.995 2.806 1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.369 4.012 2.760 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.318 4.536 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.542 2.278 1.573 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.901 3.998 1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.630 3.154 2.676 1.00 0.00 H new ATOM 207 N CYS A 16 2.792 4.242 6.286 1.00 0.00 N ATOM 208 CA CYS A 16 1.810 4.322 7.372 1.00 0.00 C ATOM 209 C CYS A 16 2.273 3.526 8.593 1.00 0.00 C ATOM 210 O CYS A 16 1.991 3.861 9.727 1.00 0.00 O ATOM 211 CB CYS A 16 0.521 3.795 6.810 1.00 0.00 C ATOM 212 SG CYS A 16 -0.960 4.771 7.153 1.00 0.00 S ATOM 0 H CYS A 16 2.715 3.405 5.708 1.00 0.00 H new ATOM 0 HA CYS A 16 1.684 5.346 7.722 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.630 3.707 5.729 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.365 2.788 7.198 1.00 0.00 H new HETATM 217 N NH2 A 17 2.992 2.460 8.390 1.00 0.00 N TER 220 NH2 A 17