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= -2.8 K(o=-2.7,f=-4.5) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.094 USER MOD Single : A 1 GLY N :NH3+ -178:sc= -0.034 (180deg=-0.0415) USER MOD Single : A 4 SER OG : rot -36:sc= 0.158 USER MOD Single : A 5 ASN : amide:sc= -0.582 X(o=-0.58,f=-0.89) USER MOD Single : A 12 HIS : no HD1:sc= -5.64! C(o=-5.6!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -2.38! K(o=-2.4!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.089 6.327 1.884 1.00 0.00 N ATOM 2 CA GLY A 1 -5.246 5.884 0.751 1.00 0.00 C ATOM 3 C GLY A 1 -4.614 4.566 1.051 1.00 0.00 C ATOM 4 O GLY A 1 -5.027 3.874 1.959 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.547 7.229 1.644 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.817 5.609 2.077 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.496 6.454 2.729 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.852 5.806 -0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.474 6.627 0.553 1.00 0.00 H new ATOM 10 N CYS A 2 -3.613 4.237 0.273 1.00 0.00 N ATOM 11 CA CYS A 2 -2.862 2.953 0.430 1.00 0.00 C ATOM 12 C CYS A 2 -2.371 2.732 1.861 1.00 0.00 C ATOM 13 O CYS A 2 -2.340 1.641 2.395 1.00 0.00 O ATOM 14 CB CYS A 2 -1.672 2.972 -0.496 1.00 0.00 C ATOM 15 SG CYS A 2 -0.833 1.394 -0.774 1.00 0.00 S ATOM 0 H CYS A 2 -3.275 4.825 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.544 2.138 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.998 3.358 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.944 3.679 -0.099 1.00 0.00 H new ATOM 20 N CYS A 3 -1.979 3.824 2.437 1.00 0.00 N ATOM 21 CA CYS A 3 -1.479 3.786 3.824 1.00 0.00 C ATOM 22 C CYS A 3 -2.601 3.617 4.833 1.00 0.00 C ATOM 23 O CYS A 3 -2.397 3.059 5.893 1.00 0.00 O ATOM 24 CB CYS A 3 -0.694 5.097 4.099 1.00 0.00 C ATOM 25 SG CYS A 3 -0.974 6.066 5.609 1.00 0.00 S ATOM 0 H CYS A 3 -1.984 4.747 2.002 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.826 2.920 3.937 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.366 4.843 4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.881 5.762 3.256 1.00 0.00 H new ATOM 30 N SER A 4 -3.766 4.072 4.462 1.00 0.00 N ATOM 31 CA SER A 4 -4.928 3.984 5.366 1.00 0.00 C ATOM 32 C SER A 4 -5.751 2.750 5.012 1.00 0.00 C ATOM 33 O SER A 4 -6.746 2.433 5.635 1.00 0.00 O ATOM 34 CB SER A 4 -5.765 5.264 5.214 1.00 0.00 C ATOM 35 OG SER A 4 -6.584 5.283 6.374 1.00 0.00 O ATOM 0 H SER A 4 -3.956 4.505 3.558 1.00 0.00 H new ATOM 0 HA SER A 4 -4.603 3.893 6.402 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.132 6.150 5.159 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.364 5.243 4.304 1.00 0.00 H new ATOM 0 HG SER A 4 -6.848 4.367 6.603 1.00 0.00 H new ATOM 41 N ASN A 5 -5.266 2.101 3.991 1.00 0.00 N ATOM 42 CA ASN A 5 -5.886 0.862 3.456 1.00 0.00 C ATOM 43 C ASN A 5 -5.432 -0.263 4.373 1.00 0.00 C ATOM 44 O ASN A 5 -4.600 -0.041 5.224 1.00 0.00 O ATOM 45 CB ASN A 5 -5.376 0.687 2.050 1.00 0.00 C ATOM 46 CG ASN A 5 -6.259 1.331 0.984 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.046 2.225 1.226 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.136 0.874 -0.229 1.00 0.00 N ATOM 0 H ASN A 5 -4.429 2.394 3.487 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.975 0.884 3.426 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.374 1.112 1.982 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.286 -0.378 1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.702 1.266 -0.982 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.474 0.124 -0.427 1.00 0.00 H new ATOM 55 N PRO A 6 -5.989 -1.430 4.227 1.00 0.00 N ATOM 56 CA PRO A 6 -5.565 -2.599 4.992 1.00 0.00 C ATOM 57 C PRO A 6 -4.437 -3.340 4.332 1.00 0.00 C ATOM 58 O PRO A 6 -3.354 -3.449 4.867 1.00 0.00 O ATOM 59 CB PRO A 6 -6.750 -3.458 5.132 1.00 0.00 C ATOM 60 CG PRO A 6 -7.597 -3.073 3.954 1.00 0.00 C ATOM 61 CD PRO A 6 -7.109 -1.743 3.349 1.00 0.00 C ATOM 0 HA PRO A 6 -5.178 -2.289 5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.485 -4.515 5.109 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.267 -3.279 6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.559 -3.858 3.199 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.638 -2.978 4.263 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.800 -1.852 2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.879 -0.972 3.373 1.00 0.00 H new ATOM 69 N VAL A 7 -4.779 -3.809 3.168 1.00 0.00 N ATOM 70 CA VAL A 7 -3.841 -4.583 2.327 1.00 0.00 C ATOM 71 C VAL A 7 -2.705 -3.750 1.814 1.00 0.00 C ATOM 72 O VAL A 7 -1.561 -4.158 1.808 1.00 0.00 O ATOM 73 CB VAL A 7 -4.584 -5.172 1.128 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.643 -6.053 0.269 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.700 -6.011 1.678 1.00 0.00 C ATOM 0 H VAL A 7 -5.703 -3.681 2.755 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.430 -5.370 2.959 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.960 -4.374 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.197 -6.459 -0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.813 -5.449 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.256 -6.871 0.876 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.261 -6.454 0.856 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.286 -6.802 2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.364 -5.387 2.276 1.00 0.00 H new ATOM 85 N CYS A 8 -3.094 -2.585 1.398 1.00 0.00 N ATOM 86 CA CYS A 8 -2.112 -1.631 0.851 1.00 0.00 C ATOM 87 C CYS A 8 -1.263 -1.103 2.001 1.00 0.00 C ATOM 88 O CYS A 8 -0.178 -0.609 1.774 1.00 0.00 O ATOM 89 CB CYS A 8 -2.918 -0.568 0.167 1.00 0.00 C ATOM 90 SG CYS A 8 -2.290 0.134 -1.379 1.00 0.00 S ATOM 0 H CYS A 8 -4.058 -2.253 1.415 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.419 -2.069 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.907 -0.980 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.052 0.252 0.873 1.00 0.00 H new ATOM 95 N HIS A 9 -1.784 -1.221 3.201 1.00 0.00 N ATOM 96 CA HIS A 9 -1.010 -0.736 4.389 1.00 0.00 C ATOM 97 C HIS A 9 -0.159 -1.895 4.894 1.00 0.00 C ATOM 98 O HIS A 9 0.868 -1.703 5.508 1.00 0.00 O ATOM 99 CB HIS A 9 -1.981 -0.319 5.429 1.00 0.00 C ATOM 100 CG HIS A 9 -1.337 -0.015 6.789 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.115 0.358 6.986 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.884 -0.070 8.059 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.092 0.522 8.254 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.982 0.267 8.959 1.00 0.00 N ATOM 0 H HIS A 9 -2.697 -1.626 3.407 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.366 0.107 4.137 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.513 0.567 5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.724 -1.107 5.557 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.904 -0.349 8.281 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.036 0.831 8.678 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.094 0.318 9.972 1.00 0.00 H new ATOM 112 N LEU A 10 -0.636 -3.075 4.606 1.00 0.00 N ATOM 113 CA LEU A 10 0.030 -4.326 5.001 1.00 0.00 C ATOM 114 C LEU A 10 1.337 -4.286 4.230 1.00 0.00 C ATOM 115 O LEU A 10 2.414 -4.421 4.778 1.00 0.00 O ATOM 116 CB LEU A 10 -0.896 -5.436 4.573 1.00 0.00 C ATOM 117 CG LEU A 10 -0.963 -6.539 5.617 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.442 -7.124 5.870 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.599 -5.991 6.924 1.00 0.00 C ATOM 0 H LEU A 10 -1.503 -3.217 4.088 1.00 0.00 H new ATOM 0 HA LEU A 10 0.236 -4.466 6.062 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.894 -5.033 4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.554 -5.851 3.625 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.594 -7.348 5.248 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.378 -7.913 6.620 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.837 -7.537 4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.105 -6.336 6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.644 -6.786 7.668 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.993 -5.170 7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.607 -5.632 6.715 1.00 0.00 H new ATOM 131 N GLU A 11 1.149 -4.096 2.950 1.00 0.00 N ATOM 132 CA GLU A 11 2.282 -4.014 2.017 1.00 0.00 C ATOM 133 C GLU A 11 3.113 -2.753 2.338 1.00 0.00 C ATOM 134 O GLU A 11 4.321 -2.818 2.442 1.00 0.00 O ATOM 135 CB GLU A 11 1.715 -3.956 0.596 1.00 0.00 C ATOM 136 CG GLU A 11 0.988 -5.271 0.259 1.00 0.00 C ATOM 137 CD GLU A 11 0.186 -5.075 -1.038 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.851 -4.437 -0.946 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.652 -5.571 -2.051 1.00 0.00 O ATOM 0 H GLU A 11 0.232 -3.993 2.515 1.00 0.00 H new ATOM 0 HA GLU A 11 2.936 -4.881 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.025 -3.117 0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.520 -3.784 -0.118 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.708 -6.080 0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.323 -5.554 1.075 1.00 0.00 H new ATOM 146 N HIS A 12 2.418 -1.647 2.483 1.00 0.00 N ATOM 147 CA HIS A 12 3.053 -0.337 2.791 1.00 0.00 C ATOM 148 C HIS A 12 2.811 0.131 4.240 1.00 0.00 C ATOM 149 O HIS A 12 2.164 1.125 4.513 1.00 0.00 O ATOM 150 CB HIS A 12 2.509 0.695 1.782 1.00 0.00 C ATOM 151 CG HIS A 12 2.308 0.218 0.332 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.267 -0.999 -0.090 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.132 0.971 -0.819 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.084 -1.024 -1.371 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.994 0.184 -1.867 1.00 0.00 N ATOM 0 H HIS A 12 1.403 -1.605 2.396 1.00 0.00 H new ATOM 0 HA HIS A 12 4.134 -0.443 2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.552 1.060 2.154 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.190 1.546 1.767 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.111 2.050 -0.852 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.014 -1.928 -1.957 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.850 0.454 -2.840 1.00 0.00 H new ATOM 163 N SER A 13 3.361 -0.649 5.133 1.00 0.00 N ATOM 164 CA SER A 13 3.281 -0.409 6.598 1.00 0.00 C ATOM 165 C SER A 13 4.525 0.410 6.965 1.00 0.00 C ATOM 166 O SER A 13 4.917 0.515 8.111 1.00 0.00 O ATOM 167 CB SER A 13 3.283 -1.761 7.331 1.00 0.00 C ATOM 168 OG SER A 13 2.769 -1.453 8.619 1.00 0.00 O ATOM 0 H SER A 13 3.889 -1.486 4.887 1.00 0.00 H new ATOM 0 HA SER A 13 2.372 0.123 6.881 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.661 -2.494 6.818 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.287 -2.181 7.392 1.00 0.00 H new ATOM 0 HG SER A 13 3.265 -0.697 8.997 1.00 0.00 H new ATOM 174 N ASN A 14 5.094 0.964 5.931 1.00 0.00 N ATOM 175 CA ASN A 14 6.317 1.785 6.003 1.00 0.00 C ATOM 176 C ASN A 14 5.840 3.206 6.160 1.00 0.00 C ATOM 177 O ASN A 14 6.041 3.875 7.154 1.00 0.00 O ATOM 178 CB ASN A 14 7.042 1.451 4.697 1.00 0.00 C ATOM 179 CG ASN A 14 8.170 2.452 4.415 1.00 0.00 C ATOM 180 OD1 ASN A 14 9.322 2.213 4.720 1.00 0.00 O ATOM 181 ND2 ASN A 14 7.877 3.582 3.834 1.00 0.00 N ATOM 0 H ASN A 14 4.729 0.868 4.984 1.00 0.00 H new ATOM 0 HA ASN A 14 7.010 1.612 6.826 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.453 0.443 4.754 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.331 1.459 3.871 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.613 4.260 3.638 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.912 3.788 3.576 1.00 0.00 H new ATOM 188 N LEU A 15 5.200 3.572 5.085 1.00 0.00 N ATOM 189 CA LEU A 15 4.597 4.906 4.914 1.00 0.00 C ATOM 190 C LEU A 15 3.676 5.179 6.091 1.00 0.00 C ATOM 191 O LEU A 15 3.789 6.187 6.764 1.00 0.00 O ATOM 192 CB LEU A 15 3.770 4.962 3.607 1.00 0.00 C ATOM 193 CG LEU A 15 3.510 3.639 2.933 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.188 3.749 2.107 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.730 3.251 2.028 1.00 0.00 C ATOM 0 H LEU A 15 5.069 2.959 4.280 1.00 0.00 H new ATOM 0 HA LEU A 15 5.389 5.653 4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.810 5.430 3.827 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.287 5.612 2.901 1.00 0.00 H new ATOM 0 HG LEU A 15 3.392 2.850 3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.987 2.798 1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.361 3.993 2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.292 4.533 1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.534 2.294 1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.878 4.018 1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.627 3.171 2.642 1.00 0.00 H new ATOM 207 N CYS A 16 2.790 4.238 6.286 1.00 0.00 N ATOM 208 CA CYS A 16 1.809 4.317 7.371 1.00 0.00 C ATOM 209 C CYS A 16 2.272 3.522 8.593 1.00 0.00 C ATOM 210 O CYS A 16 1.988 3.856 9.726 1.00 0.00 O ATOM 211 CB CYS A 16 0.519 3.789 6.810 1.00 0.00 C ATOM 212 SG CYS A 16 -0.962 4.764 7.156 1.00 0.00 S ATOM 0 H CYS A 16 2.716 3.398 5.712 1.00 0.00 H new ATOM 0 HA CYS A 16 1.683 5.342 7.720 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.626 3.702 5.729 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.364 2.782 7.197 1.00 0.00 H new HETATM 217 N NH2 A 17 2.993 2.458 8.389 1.00 0.00 N TER 220 NH2 A 17