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 -51:sc= 1.26 USER MOD Single : A 9 ASN : amide:sc= -6.14! C(o=-6.1!,f=-17!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0272 X(o=-0.027,f=-0.00047) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.420 0.010 -1.817 1.00 1.00 N ATOM 22 CA CYS A 3 -4.263 0.732 -0.546 1.00 1.00 C ATOM 23 C CYS A 3 -5.190 0.188 0.544 1.00 1.00 C ATOM 24 O CYS A 3 -5.375 0.822 1.585 1.00 1.00 O ATOM 25 CB CYS A 3 -4.527 2.227 -0.744 1.00 1.00 C ATOM 26 SG CYS A 3 -3.090 3.167 -0.171 1.00 1.00 S ATOM 0 HA CYS A 3 -3.234 0.581 -0.218 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.719 2.438 -1.796 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.417 2.528 -0.191 1.00 1.00 H new ATOM 31 N SER A 4 -5.752 -0.992 0.313 1.00 1.00 N ATOM 32 CA SER A 4 -6.639 -1.623 1.291 1.00 1.00 C ATOM 33 C SER A 4 -6.236 -3.079 1.519 1.00 1.00 C ATOM 34 O SER A 4 -7.048 -3.895 1.972 1.00 1.00 O ATOM 35 CB SER A 4 -8.087 -1.564 0.807 1.00 1.00 C ATOM 36 OG SER A 4 -8.928 -2.181 1.778 1.00 1.00 O ATOM 0 H SER A 4 -5.612 -1.533 -0.540 1.00 1.00 H new ATOM 0 HA SER A 4 -6.551 -1.079 2.232 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.390 -0.529 0.651 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.184 -2.072 -0.152 1.00 1.00 H new ATOM 0 HG SER A 4 -8.575 -3.068 2.000 1.00 1.00 H new ATOM 42 N ASP A 5 -4.984 -3.401 1.203 1.00 1.00 N ATOM 43 CA ASP A 5 -4.476 -4.760 1.373 1.00 1.00 C ATOM 44 C ASP A 5 -3.007 -4.732 1.823 1.00 1.00 C ATOM 45 O ASP A 5 -2.205 -3.934 1.330 1.00 1.00 O ATOM 46 CB ASP A 5 -4.621 -5.527 0.044 1.00 1.00 C ATOM 47 CG ASP A 5 -5.516 -6.757 0.198 1.00 1.00 C ATOM 48 OD1 ASP A 5 -6.092 -6.941 1.255 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.610 -7.507 -0.754 1.00 1.00 O ATOM 0 H ASP A 5 -4.303 -2.740 0.828 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.055 -5.267 2.145 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.039 -4.865 -0.715 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.636 -5.835 -0.308 1.00 1.00 H new ATOM 54 N PRO A 6 -2.649 -5.579 2.758 1.00 1.00 N ATOM 55 CA PRO A 6 -1.259 -5.637 3.307 1.00 1.00 C ATOM 56 C PRO A 6 -0.204 -5.857 2.227 1.00 1.00 C ATOM 57 O PRO A 6 0.943 -5.436 2.376 1.00 1.00 O ATOM 58 CB PRO A 6 -1.290 -6.810 4.299 1.00 1.00 C ATOM 59 CG PRO A 6 -2.539 -7.575 3.996 1.00 1.00 C ATOM 60 CD PRO A 6 -3.522 -6.581 3.386 1.00 1.00 C ATOM 0 HA PRO A 6 -0.978 -4.693 3.774 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -0.409 -7.441 4.184 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.293 -6.451 5.328 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -2.335 -8.392 3.304 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -2.950 -8.020 4.902 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.175 -7.059 2.656 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.165 -6.135 4.145 1.00 1.00 H new ATOM 68 N ARG A 7 -0.587 -6.523 1.149 1.00 1.00 N ATOM 69 CA ARG A 7 0.351 -6.794 0.063 1.00 1.00 C ATOM 70 C ARG A 7 0.737 -5.514 -0.675 1.00 1.00 C ATOM 71 O ARG A 7 1.893 -5.328 -1.052 1.00 1.00 O ATOM 72 CB ARG A 7 -0.260 -7.800 -0.917 1.00 1.00 C ATOM 73 CG ARG A 7 -1.524 -7.208 -1.551 1.00 1.00 C ATOM 74 CD ARG A 7 -2.542 -8.320 -1.804 1.00 1.00 C ATOM 75 NE ARG A 7 -3.243 -8.068 -3.066 1.00 1.00 N ATOM 76 CZ ARG A 7 -3.568 -9.043 -3.893 1.00 1.00 C ATOM 77 NH1 ARG A 7 -3.331 -10.270 -3.591 1.00 1.00 N ATOM 78 NH2 ARG A 7 -4.148 -8.762 -5.003 1.00 1.00 N ATOM 0 H ARG A 7 -1.529 -6.884 1.000 1.00 1.00 H new ATOM 0 HA ARG A 7 1.257 -7.216 0.499 1.00 1.00 H new ATOM 0 HB2 ARG A 7 0.463 -8.051 -1.693 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.503 -8.726 -0.397 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -1.953 -6.452 -0.893 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.274 -6.710 -2.488 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.038 -9.286 -1.843 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -3.257 -8.366 -0.982 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.487 -7.109 -3.313 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -2.886 -10.500 -2.702 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.588 -11.014 -4.240 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -4.354 -7.791 -5.239 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -4.403 -9.509 -5.649 1.00 1.00 H new ATOM 103 N ASN A 9 -0.507 -2.070 0.417 1.00 1.00 N ATOM 104 CA ASN A 9 -0.290 -1.067 1.457 1.00 1.00 C ATOM 105 C ASN A 9 1.170 -1.065 1.934 1.00 1.00 C ATOM 106 O ASN A 9 1.717 -0.011 2.267 1.00 1.00 O ATOM 107 CB ASN A 9 -1.222 -1.359 2.640 1.00 1.00 C ATOM 108 CG ASN A 9 -2.644 -0.926 2.318 1.00 1.00 C ATOM 109 OD1 ASN A 9 -3.291 -1.508 1.460 1.00 1.00 O ATOM 110 ND2 ASN A 9 -3.177 0.064 2.961 1.00 1.00 N ATOM 0 HA ASN A 9 -0.509 -0.083 1.041 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.203 -2.424 2.871 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.868 -0.834 3.527 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -4.132 0.354 2.750 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -2.642 0.554 3.678 1.00 1.00 H new ATOM 117 N TYR A 10 1.794 -2.243 1.963 1.00 1.00 N ATOM 118 CA TYR A 10 3.189 -2.353 2.398 1.00 1.00 C ATOM 119 C TYR A 10 4.154 -2.138 1.229 1.00 1.00 C ATOM 120 O TYR A 10 5.181 -1.474 1.378 1.00 1.00 O ATOM 121 CB TYR A 10 3.438 -3.736 3.011 1.00 1.00 C ATOM 122 CG TYR A 10 2.961 -3.755 4.443 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.592 -3.753 4.724 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.891 -3.765 5.488 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.150 -3.760 6.052 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.448 -3.773 6.815 1.00 1.00 C ATOM 127 CZ TYR A 10 2.078 -3.769 7.097 1.00 1.00 C ATOM 128 OH TYR A 10 1.642 -3.773 8.405 1.00 1.00 O ATOM 0 H TYR A 10 1.362 -3.127 1.694 1.00 1.00 H new ATOM 0 HA TYR A 10 3.369 -1.578 3.143 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.915 -4.499 2.434 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.500 -3.976 2.969 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.875 -3.746 3.916 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.949 -3.767 5.271 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.092 -3.758 6.269 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.165 -3.782 7.623 1.00 1.00 H new ATOM 0 HH TYR A 10 2.415 -3.780 9.007 1.00 1.00 H new ATOM 138 N ASP A 11 3.823 -2.712 0.077 1.00 1.00 N ATOM 139 CA ASP A 11 4.669 -2.590 -1.108 1.00 1.00 C ATOM 140 C ASP A 11 4.545 -1.199 -1.743 1.00 1.00 C ATOM 141 O ASP A 11 5.354 -0.821 -2.593 1.00 1.00 O ATOM 142 CB ASP A 11 4.279 -3.678 -2.116 1.00 1.00 C ATOM 143 CG ASP A 11 5.506 -4.160 -2.867 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.269 -4.910 -2.294 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.665 -3.775 -4.006 1.00 1.00 O ATOM 0 H ASP A 11 2.977 -3.265 -0.063 1.00 1.00 H new ATOM 0 HA ASP A 11 5.710 -2.720 -0.812 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.810 -4.514 -1.597 1.00 1.00 H new ATOM 0 HB3 ASP A 11 3.544 -3.286 -2.819 1.00 1.00 H new ATOM 150 N HIS A 12 3.533 -0.445 -1.330 1.00 1.00 N ATOM 151 CA HIS A 12 3.318 0.897 -1.872 1.00 1.00 C ATOM 152 C HIS A 12 3.121 1.929 -0.754 1.00 1.00 C ATOM 153 O HIS A 12 2.042 2.516 -0.605 1.00 1.00 O ATOM 154 CB HIS A 12 2.098 0.877 -2.794 1.00 1.00 C ATOM 155 CG HIS A 12 2.432 0.103 -4.036 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.936 0.715 -5.170 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.347 -1.232 -4.335 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.136 -0.240 -6.094 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.792 -1.449 -5.638 1.00 1.00 N ATOM 0 H HIS A 12 2.852 -0.734 -0.628 1.00 1.00 H new ATOM 0 HA HIS A 12 4.204 1.190 -2.436 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.249 0.421 -2.284 1.00 1.00 H new ATOM 0 HB3 HIS A 12 1.806 1.895 -3.053 1.00 1.00 H new ATOM 0 HD2 HIS A 12 1.990 -1.999 -3.663 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.527 -0.054 -7.084 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.844 -2.338 -6.136 1.00 1.00 H new ATOM 167 N PRO A 13 4.140 2.166 0.031 1.00 1.00 N ATOM 168 CA PRO A 13 4.073 3.157 1.149 1.00 1.00 C ATOM 169 C PRO A 13 3.887 4.583 0.631 1.00 1.00 C ATOM 170 O PRO A 13 3.229 5.405 1.266 1.00 1.00 O ATOM 171 CB PRO A 13 5.417 2.997 1.871 1.00 1.00 C ATOM 172 CG PRO A 13 6.334 2.366 0.875 1.00 1.00 C ATOM 173 CD PRO A 13 5.463 1.527 -0.057 1.00 1.00 C ATOM 0 HA PRO A 13 3.221 2.980 1.805 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.802 3.962 2.202 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.313 2.373 2.759 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.879 3.126 0.315 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.077 1.744 1.374 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.845 1.536 -1.078 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.426 0.485 0.260 1.00 1.00 H new ATOM 181 N GLU A 14 4.463 4.865 -0.531 1.00 1.00 N ATOM 182 CA GLU A 14 4.350 6.192 -1.134 1.00 1.00 C ATOM 183 C GLU A 14 2.885 6.557 -1.376 1.00 1.00 C ATOM 184 O GLU A 14 2.518 7.731 -1.395 1.00 1.00 O ATOM 185 CB GLU A 14 5.108 6.229 -2.464 1.00 1.00 C ATOM 186 CG GLU A 14 6.381 5.376 -2.374 1.00 1.00 C ATOM 187 CD GLU A 14 7.517 6.040 -3.143 1.00 1.00 C ATOM 188 OE1 GLU A 14 7.250 6.625 -4.174 1.00 1.00 O ATOM 189 OE2 GLU A 14 8.643 5.957 -2.686 1.00 1.00 O ATOM 0 H GLU A 14 5.011 4.198 -1.074 1.00 1.00 H new ATOM 0 HA GLU A 14 4.783 6.916 -0.444 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.469 5.858 -3.265 1.00 1.00 H new ATOM 0 HB3 GLU A 14 5.368 7.258 -2.714 1.00 1.00 H new ATOM 0 HG2 GLU A 14 6.667 5.246 -1.330 1.00 1.00 H new ATOM 0 HG3 GLU A 14 6.191 4.382 -2.779 1.00 1.00 H new ATOM 196 N ILE A 15 2.052 5.541 -1.568 1.00 1.00 N ATOM 197 CA ILE A 15 0.628 5.766 -1.814 1.00 1.00 C ATOM 198 C ILE A 15 -0.185 5.569 -0.533 1.00 1.00 C ATOM 199 O ILE A 15 -1.050 6.381 -0.205 1.00 1.00 O ATOM 200 CB ILE A 15 0.127 4.825 -2.927 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.500 3.561 -2.332 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.296 4.416 -3.825 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.901 2.615 -3.462 1.00 1.00 C ATOM 0 H ILE A 15 2.332 4.560 -1.559 1.00 1.00 H new ATOM 0 HA ILE A 15 0.493 6.797 -2.141 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.626 5.359 -3.507 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.208 3.069 -1.665 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.373 3.822 -1.734 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.936 3.751 -4.610 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.737 5.305 -4.276 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.049 3.900 -3.229 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.348 1.714 -3.041 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.624 3.109 -4.111 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.018 2.345 -4.041 1.00 1.00 H new ATOM 215 N CYS A 16 0.092 4.485 0.184 1.00 1.00 N ATOM 216 CA CYS A 16 -0.634 4.188 1.426 1.00 1.00 C ATOM 217 C CYS A 16 0.016 4.844 2.644 1.00 1.00 C ATOM 218 O CYS A 16 -0.581 4.891 3.716 1.00 1.00 O ATOM 219 CB CYS A 16 -0.702 2.676 1.639 1.00 1.00 C ATOM 220 SG CYS A 16 -2.410 2.124 1.422 1.00 1.00 S ATOM 0 H CYS A 16 0.806 3.800 -0.065 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.638 4.599 1.322 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.049 2.167 0.930 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.348 2.421 2.638 1.00 1.00 H new