USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1.31 K(o=-1.3,f=-2.8!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.544 K(o=-0.54,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.473 -0.426 -1.522 1.00 1.00 N ATOM 22 CA CYS A 3 -4.492 0.058 -0.135 1.00 1.00 C ATOM 23 C CYS A 3 -5.395 -0.808 0.742 1.00 1.00 C ATOM 24 O CYS A 3 -5.413 -0.661 1.962 1.00 1.00 O ATOM 25 CB CYS A 3 -4.977 1.508 -0.091 1.00 1.00 C ATOM 26 SG CYS A 3 -3.774 2.535 0.799 1.00 1.00 S ATOM 0 HA CYS A 3 -3.475 -0.001 0.253 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.112 1.886 -1.104 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.948 1.561 0.401 1.00 1.00 H new ATOM 31 N SER A 4 -6.147 -1.702 0.117 1.00 1.00 N ATOM 32 CA SER A 4 -7.052 -2.577 0.857 1.00 1.00 C ATOM 33 C SER A 4 -6.291 -3.682 1.591 1.00 1.00 C ATOM 34 O SER A 4 -6.512 -3.915 2.783 1.00 1.00 O ATOM 35 CB SER A 4 -8.053 -3.204 -0.102 1.00 1.00 C ATOM 36 OG SER A 4 -8.897 -4.094 0.621 1.00 1.00 O ATOM 0 H SER A 4 -6.151 -1.842 -0.893 1.00 1.00 H new ATOM 0 HA SER A 4 -7.571 -1.972 1.600 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.649 -2.429 -0.583 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.530 -3.741 -0.893 1.00 1.00 H new ATOM 0 HG SER A 4 -9.545 -4.500 0.008 1.00 1.00 H new ATOM 42 N ASP A 5 -5.397 -4.356 0.877 1.00 1.00 N ATOM 43 CA ASP A 5 -4.612 -5.435 1.471 1.00 1.00 C ATOM 44 C ASP A 5 -3.191 -4.966 1.799 1.00 1.00 C ATOM 45 O ASP A 5 -2.611 -4.144 1.085 1.00 1.00 O ATOM 46 CB ASP A 5 -4.547 -6.628 0.506 1.00 1.00 C ATOM 47 CG ASP A 5 -5.187 -7.854 1.138 1.00 1.00 C ATOM 48 OD1 ASP A 5 -6.399 -7.880 1.246 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.455 -8.754 1.515 1.00 1.00 O ATOM 0 H ASP A 5 -5.197 -4.177 -0.107 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.100 -5.738 2.397 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.059 -6.381 -0.424 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.509 -6.842 0.251 1.00 1.00 H new ATOM 54 N PRO A 6 -2.615 -5.488 2.850 1.00 1.00 N ATOM 55 CA PRO A 6 -1.230 -5.126 3.262 1.00 1.00 C ATOM 56 C PRO A 6 -0.234 -5.360 2.130 1.00 1.00 C ATOM 57 O PRO A 6 0.745 -4.627 1.988 1.00 1.00 O ATOM 58 CB PRO A 6 -0.940 -6.046 4.457 1.00 1.00 C ATOM 59 CG PRO A 6 -1.985 -7.114 4.405 1.00 1.00 C ATOM 60 CD PRO A 6 -3.208 -6.481 3.754 1.00 1.00 C ATOM 0 HA PRO A 6 -1.136 -4.070 3.517 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.061 -6.473 4.389 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.989 -5.495 5.396 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.637 -7.971 3.829 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -2.221 -7.477 5.405 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -3.805 -7.216 3.213 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.864 -6.017 4.490 1.00 1.00 H new ATOM 68 N ARG A 7 -0.506 -6.379 1.314 1.00 1.00 N ATOM 69 CA ARG A 7 0.362 -6.699 0.182 1.00 1.00 C ATOM 70 C ARG A 7 0.768 -5.418 -0.542 1.00 1.00 C ATOM 71 O ARG A 7 1.957 -5.146 -0.726 1.00 1.00 O ATOM 72 CB ARG A 7 -0.363 -7.649 -0.789 1.00 1.00 C ATOM 73 CG ARG A 7 0.657 -8.450 -1.615 1.00 1.00 C ATOM 74 CD ARG A 7 1.702 -7.500 -2.199 1.00 1.00 C ATOM 75 NE ARG A 7 2.440 -8.144 -3.282 1.00 1.00 N ATOM 76 CZ ARG A 7 3.502 -7.574 -3.812 1.00 1.00 C ATOM 77 NH1 ARG A 7 3.887 -6.424 -3.391 1.00 1.00 N ATOM 78 NH2 ARG A 7 4.142 -8.162 -4.754 1.00 1.00 N ATOM 0 H ARG A 7 -1.315 -6.993 1.415 1.00 1.00 H new ATOM 0 HA ARG A 7 1.259 -7.195 0.553 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.004 -8.331 -0.230 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.010 -7.076 -1.454 1.00 1.00 H new ATOM 0 HG2 ARG A 7 1.141 -9.198 -0.987 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.150 -8.986 -2.417 1.00 1.00 H new ATOM 0 HD2 ARG A 7 1.214 -6.599 -2.571 1.00 1.00 H new ATOM 0 HD3 ARG A 7 2.394 -7.188 -1.417 1.00 1.00 H new ATOM 0 HE ARG A 7 2.128 -9.049 -3.633 1.00 1.00 H new ATOM 0 HH11 ARG A 7 3.371 -5.954 -2.648 1.00 1.00 H new ATOM 0 HH12 ARG A 7 4.709 -5.980 -3.800 1.00 1.00 H new ATOM 0 HH21 ARG A 7 3.829 -9.072 -5.093 1.00 1.00 H new ATOM 0 HH22 ARG A 7 4.965 -7.720 -5.165 1.00 1.00 H new ATOM 103 N ASN A 9 -0.389 -2.132 0.429 1.00 1.00 N ATOM 104 CA ASN A 9 -0.145 -1.163 1.497 1.00 1.00 C ATOM 105 C ASN A 9 1.327 -1.168 1.928 1.00 1.00 C ATOM 106 O ASN A 9 1.926 -0.110 2.126 1.00 1.00 O ATOM 107 CB ASN A 9 -1.042 -1.494 2.699 1.00 1.00 C ATOM 108 CG ASN A 9 -1.750 -0.240 3.187 1.00 1.00 C ATOM 109 OD1 ASN A 9 -1.109 0.692 3.659 1.00 1.00 O ATOM 110 ND2 ASN A 9 -3.041 -0.156 3.102 1.00 1.00 N ATOM 0 HA ASN A 9 -0.381 -0.168 1.120 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.776 -2.249 2.417 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.442 -1.918 3.504 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.520 0.684 3.427 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.578 -0.930 2.710 1.00 1.00 H new ATOM 117 N TYR A 10 1.904 -2.359 2.070 1.00 1.00 N ATOM 118 CA TYR A 10 3.307 -2.477 2.478 1.00 1.00 C ATOM 119 C TYR A 10 4.254 -2.143 1.326 1.00 1.00 C ATOM 120 O TYR A 10 5.253 -1.443 1.511 1.00 1.00 O ATOM 121 CB TYR A 10 3.589 -3.902 2.964 1.00 1.00 C ATOM 122 CG TYR A 10 3.260 -4.020 4.432 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.926 -4.090 4.846 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.288 -4.070 5.377 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.622 -4.216 6.207 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.983 -4.192 6.738 1.00 1.00 C ATOM 127 CZ TYR A 10 2.650 -4.266 7.152 1.00 1.00 C ATOM 128 OH TYR A 10 2.353 -4.392 8.490 1.00 1.00 O ATOM 0 H TYR A 10 1.431 -3.248 1.911 1.00 1.00 H new ATOM 0 HA TYR A 10 3.480 -1.765 3.285 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.996 -4.615 2.391 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.637 -4.152 2.796 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.131 -4.047 4.116 1.00 1.00 H new ATOM 0 HD2 TYR A 10 5.318 -4.015 5.057 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.592 -4.275 6.527 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.778 -4.229 7.468 1.00 1.00 H new ATOM 0 HH TYR A 10 3.184 -4.412 9.009 1.00 1.00 H new ATOM 138 N ASP A 11 3.950 -2.666 0.144 1.00 1.00 N ATOM 139 CA ASP A 11 4.792 -2.436 -1.029 1.00 1.00 C ATOM 140 C ASP A 11 4.609 -1.021 -1.599 1.00 1.00 C ATOM 141 O ASP A 11 5.522 -0.476 -2.227 1.00 1.00 O ATOM 142 CB ASP A 11 4.471 -3.486 -2.103 1.00 1.00 C ATOM 143 CG ASP A 11 5.716 -3.832 -2.912 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.695 -3.120 -2.808 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.672 -4.815 -3.627 1.00 1.00 O ATOM 0 H ASP A 11 3.132 -3.250 -0.030 1.00 1.00 H new ATOM 0 HA ASP A 11 5.833 -2.528 -0.720 1.00 1.00 H new ATOM 0 HB2 ASP A 11 4.077 -4.386 -1.631 1.00 1.00 H new ATOM 0 HB3 ASP A 11 3.694 -3.107 -2.767 1.00 1.00 H new ATOM 150 N HIS A 12 3.433 -0.439 -1.389 1.00 1.00 N ATOM 151 CA HIS A 12 3.144 0.905 -1.900 1.00 1.00 C ATOM 152 C HIS A 12 2.985 1.928 -0.765 1.00 1.00 C ATOM 153 O HIS A 12 1.907 2.501 -0.570 1.00 1.00 O ATOM 154 CB HIS A 12 1.866 0.865 -2.746 1.00 1.00 C ATOM 155 CG HIS A 12 2.071 -0.049 -3.922 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.326 0.430 -5.196 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.073 -1.413 -4.027 1.00 1.00 C ATOM 158 CE1 HIS A 12 2.475 -0.633 -6.006 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.331 -1.783 -5.345 1.00 1.00 N ATOM 0 H HIS A 12 2.666 -0.870 -0.872 1.00 1.00 H new ATOM 0 HA HIS A 12 3.989 1.221 -2.512 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.028 0.516 -2.142 1.00 1.00 H new ATOM 0 HB3 HIS A 12 1.614 1.868 -3.091 1.00 1.00 H new ATOM 0 HD2 HIS A 12 1.901 -2.099 -3.211 1.00 1.00 H new ATOM 0 HE1 HIS A 12 2.686 -0.564 -7.063 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.396 -2.728 -5.723 1.00 1.00 H new ATOM 167 N PRO A 13 4.036 2.194 -0.031 1.00 1.00 N ATOM 168 CA PRO A 13 4.003 3.188 1.082 1.00 1.00 C ATOM 169 C PRO A 13 3.798 4.603 0.550 1.00 1.00 C ATOM 170 O PRO A 13 3.047 5.393 1.121 1.00 1.00 O ATOM 171 CB PRO A 13 5.375 3.048 1.748 1.00 1.00 C ATOM 172 CG PRO A 13 6.261 2.457 0.703 1.00 1.00 C ATOM 173 CD PRO A 13 5.369 1.587 -0.180 1.00 1.00 C ATOM 0 HA PRO A 13 3.180 3.009 1.774 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.751 4.015 2.081 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.322 2.406 2.627 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.744 3.239 0.116 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.054 1.864 1.157 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.700 1.597 -1.218 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.375 0.547 0.146 1.00 1.00 H new ATOM 181 N GLU A 14 4.467 4.901 -0.559 1.00 1.00 N ATOM 182 CA GLU A 14 4.363 6.218 -1.191 1.00 1.00 C ATOM 183 C GLU A 14 2.911 6.534 -1.554 1.00 1.00 C ATOM 184 O GLU A 14 2.530 7.698 -1.678 1.00 1.00 O ATOM 185 CB GLU A 14 5.243 6.282 -2.458 1.00 1.00 C ATOM 186 CG GLU A 14 5.862 4.905 -2.768 1.00 1.00 C ATOM 187 CD GLU A 14 6.711 4.977 -4.029 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.142 5.052 -5.103 1.00 1.00 O ATOM 189 OE2 GLU A 14 7.920 4.946 -3.907 1.00 1.00 O ATOM 0 H GLU A 14 5.088 4.251 -1.041 1.00 1.00 H new ATOM 0 HA GLU A 14 4.715 6.962 -0.476 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.644 6.615 -3.305 1.00 1.00 H new ATOM 0 HB3 GLU A 14 6.035 7.018 -2.319 1.00 1.00 H new ATOM 0 HG2 GLU A 14 6.474 4.577 -1.928 1.00 1.00 H new ATOM 0 HG3 GLU A 14 5.072 4.165 -2.895 1.00 1.00 H new ATOM 196 N ILE A 15 2.100 5.492 -1.725 1.00 1.00 N ATOM 197 CA ILE A 15 0.692 5.680 -2.077 1.00 1.00 C ATOM 198 C ILE A 15 -0.214 5.501 -0.853 1.00 1.00 C ATOM 199 O ILE A 15 -1.086 6.330 -0.592 1.00 1.00 O ATOM 200 CB ILE A 15 0.285 4.709 -3.209 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.457 3.489 -2.645 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.531 4.227 -3.959 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.883 2.568 -3.793 1.00 1.00 C ATOM 0 H ILE A 15 2.388 4.518 -1.627 1.00 1.00 H new ATOM 0 HA ILE A 15 0.566 6.702 -2.436 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.376 5.245 -3.889 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.187 2.948 -1.952 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.332 3.812 -2.081 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.235 3.543 -4.755 1.00 1.00 H new ATOM 0 HG22 ILE A 15 2.050 5.083 -4.390 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.196 3.711 -3.266 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.409 1.703 -3.389 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.543 3.111 -4.470 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.000 2.234 -4.338 1.00 1.00 H new ATOM 215 N CYS A 16 -0.017 4.415 -0.114 1.00 1.00 N ATOM 216 CA CYS A 16 -0.838 4.144 1.066 1.00 1.00 C ATOM 217 C CYS A 16 -0.361 4.934 2.288 1.00 1.00 C ATOM 218 O CYS A 16 -1.151 5.242 3.180 1.00 1.00 O ATOM 219 CB CYS A 16 -0.805 2.649 1.380 1.00 1.00 C ATOM 220 SG CYS A 16 -1.968 1.781 0.291 1.00 1.00 S ATOM 0 H CYS A 16 0.697 3.712 -0.306 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.857 4.460 0.842 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.203 2.259 1.240 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.070 2.479 2.423 1.00 1.00 H new