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= -2.59 K(o=-2.5,f=-4.4) USER MOD Set 1.2: A 13 SER OG : rot -50:sc= 0.0939 USER MOD Single : A 1 GLY N :NH3+ -165:sc=-0.00117 (180deg=-0.00338) USER MOD Single : A 4 SER OG : rot -44:sc= 0.186 USER MOD Single : A 5 ASN : amide:sc= -0.668 X(o=-0.67,f=-0.92) USER MOD Single : A 12 HIS : no HD1:sc= -3.79! C(o=-3.8!,f=-8.8!) USER MOD Single : A 14 ASN : amide:sc= -2.48! K(o=-2.5!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.984 6.325 1.839 1.00 0.00 N ATOM 2 CA GLY A 1 -5.120 5.872 0.725 1.00 0.00 C ATOM 3 C GLY A 1 -4.506 4.550 1.041 1.00 0.00 C ATOM 4 O GLY A 1 -4.943 3.864 1.944 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.594 7.101 1.512 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.575 5.534 2.164 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.390 6.659 2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.707 5.797 -0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.337 6.608 0.542 1.00 0.00 H new ATOM 10 N CYS A 2 -3.494 4.209 0.283 1.00 0.00 N ATOM 11 CA CYS A 2 -2.760 2.917 0.460 1.00 0.00 C ATOM 12 C CYS A 2 -2.303 2.701 1.903 1.00 0.00 C ATOM 13 O CYS A 2 -2.277 1.611 2.441 1.00 0.00 O ATOM 14 CB CYS A 2 -1.548 2.924 -0.442 1.00 0.00 C ATOM 15 SG CYS A 2 -0.727 1.334 -0.714 1.00 0.00 S ATOM 0 H CYS A 2 -3.135 4.791 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.442 2.106 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.848 3.322 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.817 3.617 -0.025 1.00 0.00 H new ATOM 20 N CYS A 3 -1.937 3.798 2.485 1.00 0.00 N ATOM 21 CA CYS A 3 -1.471 3.781 3.883 1.00 0.00 C ATOM 22 C CYS A 3 -2.607 3.609 4.874 1.00 0.00 C ATOM 23 O CYS A 3 -2.420 3.044 5.933 1.00 0.00 O ATOM 24 CB CYS A 3 -0.706 5.103 4.157 1.00 0.00 C ATOM 25 SG CYS A 3 -0.992 6.060 5.673 1.00 0.00 S ATOM 0 H CYS A 3 -1.942 4.717 2.043 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.815 2.921 4.019 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.358 4.867 4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.910 5.768 3.318 1.00 0.00 H new ATOM 30 N SER A 4 -3.767 4.070 4.490 1.00 0.00 N ATOM 31 CA SER A 4 -4.939 3.978 5.378 1.00 0.00 C ATOM 32 C SER A 4 -5.759 2.746 5.009 1.00 0.00 C ATOM 33 O SER A 4 -6.767 2.432 5.611 1.00 0.00 O ATOM 34 CB SER A 4 -5.770 5.262 5.220 1.00 0.00 C ATOM 35 OG SER A 4 -6.626 5.263 6.353 1.00 0.00 O ATOM 0 H SER A 4 -3.945 4.510 3.587 1.00 0.00 H new ATOM 0 HA SER A 4 -4.629 3.879 6.418 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.135 6.148 5.200 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.339 5.256 4.290 1.00 0.00 H new ATOM 0 HG SER A 4 -6.993 4.364 6.487 1.00 0.00 H new ATOM 41 N ASN A 5 -5.255 2.098 3.998 1.00 0.00 N ATOM 42 CA ASN A 5 -5.868 0.861 3.449 1.00 0.00 C ATOM 43 C ASN A 5 -5.437 -0.271 4.369 1.00 0.00 C ATOM 44 O ASN A 5 -4.619 -0.058 5.235 1.00 0.00 O ATOM 45 CB ASN A 5 -5.331 0.692 2.052 1.00 0.00 C ATOM 46 CG ASN A 5 -6.195 1.342 0.975 1.00 0.00 C ATOM 47 OD1 ASN A 5 -6.980 2.241 1.207 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.058 0.887 -0.239 1.00 0.00 N ATOM 0 H ASN A 5 -4.407 2.390 3.511 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.957 0.886 3.401 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.328 1.117 2.005 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.237 -0.372 1.836 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.610 1.285 -0.998 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.398 0.133 -0.430 1.00 0.00 H new ATOM 55 N PRO A 6 -6.000 -1.434 4.210 1.00 0.00 N ATOM 56 CA PRO A 6 -5.596 -2.610 4.978 1.00 0.00 C ATOM 57 C PRO A 6 -4.461 -3.355 4.330 1.00 0.00 C ATOM 58 O PRO A 6 -3.387 -3.474 4.879 1.00 0.00 O ATOM 59 CB PRO A 6 -6.789 -3.462 5.095 1.00 0.00 C ATOM 60 CG PRO A 6 -7.617 -3.064 3.906 1.00 0.00 C ATOM 61 CD PRO A 6 -7.107 -1.737 3.312 1.00 0.00 C ATOM 0 HA PRO A 6 -5.224 -2.309 5.957 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.531 -4.521 5.069 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.319 -3.286 6.031 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.577 -3.847 3.149 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.661 -2.959 4.201 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.780 -1.847 2.278 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.871 -0.960 3.324 1.00 0.00 H new ATOM 69 N VAL A 7 -4.793 -3.815 3.159 1.00 0.00 N ATOM 70 CA VAL A 7 -3.853 -4.594 2.320 1.00 0.00 C ATOM 71 C VAL A 7 -2.705 -3.768 1.820 1.00 0.00 C ATOM 72 O VAL A 7 -1.567 -4.189 1.801 1.00 0.00 O ATOM 73 CB VAL A 7 -4.595 -5.166 1.114 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.655 -6.044 0.251 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.718 -6.002 1.650 1.00 0.00 C ATOM 0 H VAL A 7 -5.711 -3.676 2.737 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.451 -5.388 2.950 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.964 -4.360 0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.207 -6.439 -0.601 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.820 -5.441 -0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.275 -6.870 0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.279 -6.433 0.821 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.312 -6.802 2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.381 -5.379 2.251 1.00 0.00 H new ATOM 85 N CYS A 8 -3.082 -2.591 1.426 1.00 0.00 N ATOM 86 CA CYS A 8 -2.091 -1.637 0.897 1.00 0.00 C ATOM 87 C CYS A 8 -1.269 -1.099 2.059 1.00 0.00 C ATOM 88 O CYS A 8 -0.196 -0.573 1.851 1.00 0.00 O ATOM 89 CB CYS A 8 -2.876 -0.577 0.197 1.00 0.00 C ATOM 90 SG CYS A 8 -2.207 0.110 -1.340 1.00 0.00 S ATOM 0 H CYS A 8 -4.043 -2.250 1.450 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.386 -2.083 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.863 -0.984 -0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.019 0.247 0.896 1.00 0.00 H new ATOM 95 N HIS A 9 -1.793 -1.235 3.255 1.00 0.00 N ATOM 96 CA HIS A 9 -1.033 -0.737 4.444 1.00 0.00 C ATOM 97 C HIS A 9 -0.174 -1.890 4.934 1.00 0.00 C ATOM 98 O HIS A 9 0.845 -1.703 5.565 1.00 0.00 O ATOM 99 CB HIS A 9 -2.006 -0.344 5.488 1.00 0.00 C ATOM 100 CG HIS A 9 -1.357 -0.053 6.849 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.147 0.357 7.042 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.886 -0.160 8.125 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.071 0.495 8.311 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.983 0.184 9.022 1.00 0.00 N ATOM 0 H HIS A 9 -2.697 -1.661 3.457 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.409 0.123 4.201 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.547 0.542 5.155 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.741 -1.140 5.607 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.892 -0.479 8.352 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.009 0.827 8.732 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.083 0.203 10.037 1.00 0.00 H new ATOM 112 N LEU A 10 -0.639 -3.065 4.609 1.00 0.00 N ATOM 113 CA LEU A 10 0.029 -4.318 4.981 1.00 0.00 C ATOM 114 C LEU A 10 1.338 -4.260 4.210 1.00 0.00 C ATOM 115 O LEU A 10 2.419 -4.360 4.758 1.00 0.00 O ATOM 116 CB LEU A 10 -0.909 -5.408 4.531 1.00 0.00 C ATOM 117 CG LEU A 10 -1.067 -6.462 5.616 1.00 0.00 C ATOM 118 CD1 LEU A 10 -2.260 -6.071 6.522 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.324 -7.825 4.954 1.00 0.00 C ATOM 0 H LEU A 10 -1.497 -3.199 4.075 1.00 0.00 H new ATOM 0 HA LEU A 10 0.245 -4.486 6.036 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.882 -4.980 4.288 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.527 -5.870 3.621 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.163 -6.526 6.222 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.383 -6.820 7.304 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.068 -5.099 6.977 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.169 -6.018 5.923 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.439 -8.588 5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.234 -7.773 4.356 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.482 -8.082 4.311 1.00 0.00 H new ATOM 131 N GLU A 11 1.142 -4.094 2.929 1.00 0.00 N ATOM 132 CA GLU A 11 2.263 -3.998 1.980 1.00 0.00 C ATOM 133 C GLU A 11 3.083 -2.724 2.277 1.00 0.00 C ATOM 134 O GLU A 11 4.297 -2.768 2.310 1.00 0.00 O ATOM 135 CB GLU A 11 1.673 -3.962 0.569 1.00 0.00 C ATOM 136 CG GLU A 11 0.994 -5.305 0.247 1.00 0.00 C ATOM 137 CD GLU A 11 0.175 -5.152 -1.049 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.838 -4.474 -0.975 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.608 -5.717 -2.040 1.00 0.00 O ATOM 0 H GLU A 11 0.220 -4.020 2.500 1.00 0.00 H new ATOM 0 HA GLU A 11 2.934 -4.852 2.073 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.949 -3.151 0.489 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.460 -3.760 -0.158 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.743 -6.088 0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.345 -5.606 1.070 1.00 0.00 H new ATOM 146 N HIS A 12 2.382 -1.633 2.485 1.00 0.00 N ATOM 147 CA HIS A 12 3.015 -0.321 2.783 1.00 0.00 C ATOM 148 C HIS A 12 2.782 0.145 4.233 1.00 0.00 C ATOM 149 O HIS A 12 2.135 1.137 4.512 1.00 0.00 O ATOM 150 CB HIS A 12 2.460 0.709 1.783 1.00 0.00 C ATOM 151 CG HIS A 12 2.288 0.208 0.348 1.00 0.00 C ATOM 152 ND1 HIS A 12 1.733 -0.900 0.026 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.651 0.768 -0.864 1.00 0.00 C ATOM 154 CE1 HIS A 12 1.733 -1.049 -1.258 1.00 0.00 C ATOM 155 NE2 HIS A 12 2.297 -0.028 -1.856 1.00 0.00 N ATOM 0 H HIS A 12 1.363 -1.605 2.458 1.00 0.00 H new ATOM 0 HA HIS A 12 4.095 -0.424 2.678 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.493 1.057 2.146 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.125 1.572 1.771 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.151 1.718 -0.981 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.321 -1.905 -1.772 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.431 0.118 -2.857 1.00 0.00 H new ATOM 163 N SER A 13 3.342 -0.637 5.118 1.00 0.00 N ATOM 164 CA SER A 13 3.273 -0.401 6.584 1.00 0.00 C ATOM 165 C SER A 13 4.519 0.423 6.938 1.00 0.00 C ATOM 166 O SER A 13 4.924 0.528 8.080 1.00 0.00 O ATOM 167 CB SER A 13 3.291 -1.754 7.316 1.00 0.00 C ATOM 168 OG SER A 13 2.791 -1.451 8.610 1.00 0.00 O ATOM 0 H SER A 13 3.871 -1.472 4.865 1.00 0.00 H new ATOM 0 HA SER A 13 2.363 0.123 6.877 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.667 -2.490 6.809 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.298 -2.168 7.364 1.00 0.00 H new ATOM 0 HG SER A 13 3.277 -0.683 8.977 1.00 0.00 H new ATOM 174 N ASN A 14 5.073 0.979 5.897 1.00 0.00 N ATOM 175 CA ASN A 14 6.293 1.805 5.953 1.00 0.00 C ATOM 176 C ASN A 14 5.810 3.223 6.115 1.00 0.00 C ATOM 177 O ASN A 14 6.025 3.896 7.104 1.00 0.00 O ATOM 178 CB ASN A 14 7.005 1.475 4.639 1.00 0.00 C ATOM 179 CG ASN A 14 8.124 2.481 4.345 1.00 0.00 C ATOM 180 OD1 ASN A 14 9.280 2.250 4.635 1.00 0.00 O ATOM 181 ND2 ASN A 14 7.817 3.613 3.771 1.00 0.00 N ATOM 0 H ASN A 14 4.696 0.881 4.954 1.00 0.00 H new ATOM 0 HA ASN A 14 6.998 1.634 6.767 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.422 0.469 4.691 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.284 1.480 3.821 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.546 4.297 3.569 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.848 3.814 3.525 1.00 0.00 H new ATOM 188 N LEU A 15 5.149 3.584 5.050 1.00 0.00 N ATOM 189 CA LEU A 15 4.537 4.914 4.890 1.00 0.00 C ATOM 190 C LEU A 15 3.628 5.182 6.079 1.00 0.00 C ATOM 191 O LEU A 15 3.735 6.196 6.740 1.00 0.00 O ATOM 192 CB LEU A 15 3.696 4.972 3.592 1.00 0.00 C ATOM 193 CG LEU A 15 3.453 3.655 2.897 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.135 3.767 2.064 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.676 3.291 1.988 1.00 0.00 C ATOM 0 H LEU A 15 5.007 2.970 4.248 1.00 0.00 H new ATOM 0 HA LEU A 15 5.326 5.664 4.833 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.730 5.418 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.193 5.643 2.891 1.00 0.00 H new ATOM 0 HG LEU A 15 3.342 2.855 3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.945 2.822 1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.302 3.995 2.729 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.238 4.563 1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.490 2.339 1.491 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.817 4.070 1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.574 3.211 2.601 1.00 0.00 H new ATOM 207 N CYS A 16 2.757 4.230 6.294 1.00 0.00 N ATOM 208 CA CYS A 16 1.791 4.304 7.393 1.00 0.00 C ATOM 209 C CYS A 16 2.274 3.511 8.608 1.00 0.00 C ATOM 210 O CYS A 16 2.001 3.840 9.745 1.00 0.00 O ATOM 211 CB CYS A 16 0.496 3.772 6.848 1.00 0.00 C ATOM 212 SG CYS A 16 -0.982 4.745 7.209 1.00 0.00 S ATOM 0 H CYS A 16 2.686 3.385 5.727 1.00 0.00 H new ATOM 0 HA CYS A 16 1.665 5.328 7.746 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.591 3.682 5.766 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.347 2.766 7.239 1.00 0.00 H new HETATM 217 N NH2 A 17 3.000 2.452 8.393 1.00 0.00 N TER 220 NH2 A 17