USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 93 hydrogens (0 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 4 SER OG : rot 180:sc= 0.00212 USER MOD Set 1.2: A 5 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-2.4) USER MOD Single : A 8 CYS SG : rot -82:sc= 0.141 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0381 F(o=-1.7!,f=-0.038) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0913 F(o=-2.1!,f=-0.091) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.0331 F(o=-2.3!,f=-0.033) USER MOD Single : A 14 HIS : no HD1:sc= -0.0952 X(o=-0.095,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.703 4.448 3.484 1.00 0.00 N ATOM 21 CA CYS A 3 2.010 3.892 2.323 1.00 0.00 C ATOM 22 C CYS A 3 2.930 3.765 1.114 1.00 0.00 C ATOM 23 O CYS A 3 2.507 3.326 0.045 1.00 0.00 O ATOM 24 CB CYS A 3 0.795 4.750 1.976 1.00 0.00 C ATOM 25 SG CYS A 3 -0.509 4.692 3.244 1.00 0.00 S ATOM 0 HA CYS A 3 1.680 2.887 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.115 5.783 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.382 4.416 1.024 1.00 0.00 H new ATOM 30 N SER A 4 4.205 4.048 1.325 1.00 0.00 N ATOM 31 CA SER A 4 5.210 3.889 0.293 1.00 0.00 C ATOM 32 C SER A 4 5.969 2.575 0.468 1.00 0.00 C ATOM 33 O SER A 4 7.053 2.400 -0.089 1.00 0.00 O ATOM 34 CB SER A 4 6.171 5.079 0.328 1.00 0.00 C ATOM 35 OG SER A 4 6.353 5.554 1.656 1.00 0.00 O ATOM 0 H SER A 4 4.569 4.393 2.213 1.00 0.00 H new ATOM 0 HA SER A 4 4.717 3.858 -0.678 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.133 4.785 -0.091 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.783 5.882 -0.298 1.00 0.00 H new ATOM 0 HG SER A 4 6.973 6.313 1.650 1.00 0.00 H new ATOM 41 N HIS A 5 5.424 1.674 1.293 1.00 0.00 N ATOM 42 CA HIS A 5 6.097 0.411 1.598 1.00 0.00 C ATOM 43 C HIS A 5 5.145 -0.763 1.441 1.00 0.00 C ATOM 44 O HIS A 5 3.963 -0.658 1.773 1.00 0.00 O ATOM 45 CB HIS A 5 6.663 0.423 3.019 1.00 0.00 C ATOM 46 CG HIS A 5 7.555 1.586 3.262 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.075 2.865 3.277 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.898 1.682 3.350 1.00 0.00 C ATOM 49 CE1 HIS A 5 8.073 3.704 3.344 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.205 3.022 3.395 1.00 0.00 N ATOM 0 H HIS A 5 4.524 1.796 1.758 1.00 0.00 H new ATOM 0 HA HIS A 5 6.918 0.298 0.890 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.841 0.443 3.735 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.217 -0.499 3.195 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.600 0.861 3.380 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.988 4.781 3.356 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.142 3.420 3.457 1.00 0.00 H new ATOM 59 N PRO A 6 5.650 -1.900 0.933 1.00 0.00 N ATOM 60 CA PRO A 6 4.836 -3.102 0.702 1.00 0.00 C ATOM 61 C PRO A 6 4.148 -3.614 1.964 1.00 0.00 C ATOM 62 O PRO A 6 2.948 -3.884 1.959 1.00 0.00 O ATOM 63 CB PRO A 6 5.853 -4.133 0.197 1.00 0.00 C ATOM 64 CG PRO A 6 6.983 -3.324 -0.344 1.00 0.00 C ATOM 65 CD PRO A 6 7.051 -2.093 0.512 1.00 0.00 C ATOM 0 HA PRO A 6 4.022 -2.900 0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.186 -4.787 1.003 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.420 -4.771 -0.573 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.919 -3.882 -0.302 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.813 -3.065 -1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.713 -2.232 1.367 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.426 -1.235 -0.045 1.00 0.00 H new ATOM 73 N ALA A 7 4.928 -3.786 3.025 1.00 0.00 N ATOM 74 CA ALA A 7 4.420 -4.324 4.287 1.00 0.00 C ATOM 75 C ALA A 7 3.316 -3.447 4.872 1.00 0.00 C ATOM 76 O ALA A 7 2.279 -3.947 5.310 1.00 0.00 O ATOM 77 CB ALA A 7 5.556 -4.477 5.286 1.00 0.00 C ATOM 0 H ALA A 7 5.922 -3.559 3.038 1.00 0.00 H new ATOM 0 HA ALA A 7 3.988 -5.303 4.080 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.166 -4.878 6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.305 -5.158 4.883 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.012 -3.504 5.470 1.00 0.00 H new ATOM 83 N CYS A 8 3.550 -2.140 4.877 1.00 0.00 N ATOM 84 CA CYS A 8 2.582 -1.181 5.407 1.00 0.00 C ATOM 85 C CYS A 8 1.305 -1.177 4.569 1.00 0.00 C ATOM 86 O CYS A 8 0.213 -0.957 5.089 1.00 0.00 O ATOM 87 CB CYS A 8 3.206 0.216 5.436 1.00 0.00 C ATOM 88 SG CYS A 8 2.199 1.489 6.271 1.00 0.00 S ATOM 0 H CYS A 8 4.406 -1.716 4.518 1.00 0.00 H new ATOM 0 HA CYS A 8 2.316 -1.476 6.422 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.174 0.156 5.933 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.393 0.536 4.411 1.00 0.00 H new ATOM 0 HG CYS A 8 1.294 1.934 5.450 1.00 0.00 H new ATOM 93 N ASN A 9 1.433 -1.509 3.287 1.00 0.00 N ATOM 94 CA ASN A 9 0.274 -1.620 2.408 1.00 0.00 C ATOM 95 C ASN A 9 -0.522 -2.882 2.724 1.00 0.00 C ATOM 96 O ASN A 9 -1.738 -2.915 2.553 1.00 0.00 O ATOM 97 CB ASN A 9 0.702 -1.637 0.939 1.00 0.00 C ATOM 98 CG ASN A 9 1.154 -0.283 0.426 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.030 0.751 1.247 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.601 -0.163 -0.713 1.00 0.00 N flip ATOM 0 H ASN A 9 2.326 -1.705 2.835 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.357 -0.748 2.580 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.513 -2.354 0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.131 -1.988 0.330 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.682 -0.980 -1.318 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.890 0.754 -1.053 1.00 0.00 H new ATOM 107 N VAL A 10 0.169 -3.914 3.200 1.00 0.00 N ATOM 108 CA VAL A 10 -0.482 -5.164 3.576 1.00 0.00 C ATOM 109 C VAL A 10 -1.247 -4.987 4.882 1.00 0.00 C ATOM 110 O VAL A 10 -2.423 -5.343 4.975 1.00 0.00 O ATOM 111 CB VAL A 10 0.541 -6.312 3.730 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.146 -7.610 4.126 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.326 -6.504 2.443 1.00 0.00 C ATOM 0 H VAL A 10 1.180 -3.909 3.334 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.175 -5.427 2.777 1.00 0.00 H new ATOM 0 HB VAL A 10 1.233 -6.037 4.526 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.599 -8.400 4.227 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.661 -7.474 5.077 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.868 -7.888 3.358 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.041 -7.317 2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.640 -6.748 1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.860 -5.585 2.202 1.00 0.00 H new ATOM 123 N ASN A 11 -0.579 -4.402 5.876 1.00 0.00 N ATOM 124 CA ASN A 11 -1.198 -4.138 7.177 1.00 0.00 C ATOM 125 C ASN A 11 -2.376 -3.191 7.026 1.00 0.00 C ATOM 126 O ASN A 11 -3.412 -3.357 7.673 1.00 0.00 O ATOM 127 CB ASN A 11 -0.189 -3.524 8.157 1.00 0.00 C ATOM 128 CG ASN A 11 0.943 -4.459 8.533 1.00 0.00 C ATOM 129 OD1 ASN A 11 1.003 -5.620 7.899 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.767 -4.129 9.382 1.00 0.00 N flip ATOM 0 H ASN A 11 0.393 -4.101 5.806 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.543 -5.093 7.572 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.230 -2.620 7.714 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.714 -3.221 9.063 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.685 -3.225 9.848 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.533 -4.759 9.621 1.00 0.00 H new ATOM 137 N ASN A 12 -2.189 -2.169 6.201 1.00 0.00 N ATOM 138 CA ASN A 12 -3.216 -1.155 5.967 1.00 0.00 C ATOM 139 C ASN A 12 -3.687 -1.213 4.512 1.00 0.00 C ATOM 140 O ASN A 12 -3.194 -0.470 3.667 1.00 0.00 O ATOM 141 CB ASN A 12 -2.661 0.233 6.298 1.00 0.00 C ATOM 142 CG ASN A 12 -2.272 0.413 7.760 1.00 0.00 C ATOM 143 OD1 ASN A 12 -2.568 -0.573 8.592 1.00 0.00 O flip ATOM 144 ND2 ASN A 12 -1.711 1.441 8.137 1.00 0.00 N flip ATOM 0 H ASN A 12 -1.327 -2.017 5.677 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.070 -1.353 6.615 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.787 0.422 5.674 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.407 0.983 6.036 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.498 2.181 7.468 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.459 1.554 9.119 1.00 0.00 H new ATOM 151 N PRO A 13 -4.562 -2.187 4.178 1.00 0.00 N ATOM 152 CA PRO A 13 -4.963 -2.453 2.788 1.00 0.00 C ATOM 153 C PRO A 13 -5.729 -1.305 2.136 1.00 0.00 C ATOM 154 O PRO A 13 -5.253 -0.700 1.183 1.00 0.00 O ATOM 155 CB PRO A 13 -5.850 -3.702 2.887 1.00 0.00 C ATOM 156 CG PRO A 13 -6.230 -3.813 4.325 1.00 0.00 C ATOM 157 CD PRO A 13 -5.103 -3.200 5.101 1.00 0.00 C ATOM 0 HA PRO A 13 -4.085 -2.583 2.155 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.733 -3.607 2.255 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.314 -4.591 2.554 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.167 -3.292 4.522 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.378 -4.855 4.610 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.453 -2.750 6.030 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.350 -3.941 5.369 1.00 0.00 H new ATOM 165 N HIS A 14 -6.945 -1.064 2.599 1.00 0.00 N ATOM 166 CA HIS A 14 -7.800 -0.051 1.983 1.00 0.00 C ATOM 167 C HIS A 14 -7.749 1.258 2.754 1.00 0.00 C ATOM 168 O HIS A 14 -8.402 2.234 2.391 1.00 0.00 O ATOM 169 CB HIS A 14 -9.245 -0.549 1.871 1.00 0.00 C ATOM 170 CG HIS A 14 -9.823 -1.096 3.144 1.00 0.00 C ATOM 171 ND1 HIS A 14 -10.152 -0.310 4.229 1.00 0.00 N ATOM 172 CD2 HIS A 14 -10.121 -2.368 3.501 1.00 0.00 C ATOM 173 CE1 HIS A 14 -10.627 -1.076 5.197 1.00 0.00 C ATOM 174 NE2 HIS A 14 -10.620 -2.327 4.779 1.00 0.00 N ATOM 0 H HIS A 14 -7.364 -1.549 3.393 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.419 0.133 0.978 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.872 0.274 1.528 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.289 -1.324 1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.990 -3.251 2.893 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -10.963 -0.735 6.165 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -10.935 -3.134 5.318 1.00 0.00 H new ATOM 183 N ILE A 15 -6.937 1.283 3.794 1.00 0.00 N ATOM 184 CA ILE A 15 -6.752 2.469 4.589 1.00 0.00 C ATOM 185 C ILE A 15 -5.468 3.175 4.158 1.00 0.00 C ATOM 186 O ILE A 15 -5.224 4.329 4.513 1.00 0.00 O ATOM 187 CB ILE A 15 -6.656 2.118 6.094 1.00 0.00 C ATOM 188 CG1 ILE A 15 -7.719 1.096 6.506 1.00 0.00 C ATOM 189 CG2 ILE A 15 -6.801 3.361 6.936 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.265 -0.342 6.387 1.00 0.00 C ATOM 0 H ILE A 15 -6.391 0.480 4.106 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.611 3.122 4.436 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.674 1.676 6.261 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.014 1.289 7.537 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -8.606 1.239 5.888 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.731 3.096 7.991 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.007 4.065 6.685 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.769 3.822 6.741 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.073 -1.005 6.697 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.997 -0.555 5.352 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.397 -0.504 7.027 1.00 0.00 H new ATOM 202 N CYS A 16 -4.610 2.436 3.466 1.00 0.00 N ATOM 203 CA CYS A 16 -3.288 2.936 3.128 1.00 0.00 C ATOM 204 C CYS A 16 -2.852 2.538 1.716 1.00 0.00 C ATOM 205 O CYS A 16 -2.163 3.296 1.035 1.00 0.00 O ATOM 206 CB CYS A 16 -2.294 2.415 4.163 1.00 0.00 C ATOM 207 SG CYS A 16 -0.541 2.736 3.783 1.00 0.00 S ATOM 0 H CYS A 16 -4.806 1.493 3.130 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.318 4.025 3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.529 2.865 5.128 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.435 1.340 4.270 1.00 0.00 H new ATOM 212 N GLY A 17 -3.219 1.344 1.282 1.00 0.00 N ATOM 213 CA GLY A 17 -2.795 0.883 -0.029 1.00 0.00 C ATOM 214 C GLY A 17 -3.866 1.067 -1.083 1.00 0.00 C ATOM 215 O GLY A 17 -4.522 2.110 -1.130 1.00 0.00 O ATOM 0 H GLY A 17 -3.798 0.688 1.806 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.898 1.425 -0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.525 -0.171 0.030 1.00 0.00 H new