USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 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 3:sc= 0.952 USER MOD Single : A 9 ASN : amide:sc= -0.835 K(o=-0.83,f=-2!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -1.04 F(o=-2.4,f=-1) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.831 0.417 1.679 1.00 1.00 N ATOM 22 CA CYS A 3 -4.831 0.815 3.091 1.00 1.00 C ATOM 23 C CYS A 3 -5.239 -0.356 3.979 1.00 1.00 C ATOM 24 O CYS A 3 -4.665 -0.574 5.041 1.00 1.00 O ATOM 25 CB CYS A 3 -5.795 1.983 3.313 1.00 1.00 C ATOM 26 SG CYS A 3 -4.887 3.408 3.975 1.00 1.00 S ATOM 0 HA CYS A 3 -3.820 1.126 3.356 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.278 2.252 2.374 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.584 1.689 4.005 1.00 1.00 H new ATOM 31 N SER A 4 -6.240 -1.104 3.530 1.00 1.00 N ATOM 32 CA SER A 4 -6.736 -2.260 4.287 1.00 1.00 C ATOM 33 C SER A 4 -5.973 -3.534 3.917 1.00 1.00 C ATOM 34 O SER A 4 -6.325 -4.629 4.366 1.00 1.00 O ATOM 35 CB SER A 4 -8.228 -2.458 4.002 1.00 1.00 C ATOM 36 OG SER A 4 -8.641 -3.742 4.470 1.00 1.00 O ATOM 0 H SER A 4 -6.726 -0.936 2.649 1.00 1.00 H new ATOM 0 HA SER A 4 -6.581 -2.064 5.348 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.809 -1.677 4.493 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.418 -2.372 2.932 1.00 1.00 H new ATOM 0 HG SER A 4 -7.888 -4.186 4.913 1.00 1.00 H new ATOM 42 N ASP A 5 -4.935 -3.392 3.098 1.00 1.00 N ATOM 43 CA ASP A 5 -4.137 -4.541 2.673 1.00 1.00 C ATOM 44 C ASP A 5 -2.637 -4.245 2.802 1.00 1.00 C ATOM 45 O ASP A 5 -2.061 -3.517 1.990 1.00 1.00 O ATOM 46 CB ASP A 5 -4.476 -4.887 1.218 1.00 1.00 C ATOM 47 CG ASP A 5 -3.761 -6.159 0.795 1.00 1.00 C ATOM 48 OD1 ASP A 5 -4.099 -7.204 1.314 1.00 1.00 O ATOM 49 OD2 ASP A 5 -2.891 -6.071 -0.052 1.00 1.00 O ATOM 0 H ASP A 5 -4.627 -2.498 2.716 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.374 -5.387 3.318 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.553 -5.015 1.109 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -4.185 -4.064 0.565 1.00 1.00 H new ATOM 54 N PRO A 6 -1.995 -4.798 3.800 1.00 1.00 N ATOM 55 CA PRO A 6 -0.537 -4.592 4.029 1.00 1.00 C ATOM 56 C PRO A 6 0.312 -5.402 3.048 1.00 1.00 C ATOM 57 O PRO A 6 1.536 -5.261 3.006 1.00 1.00 O ATOM 58 CB PRO A 6 -0.330 -5.067 5.470 1.00 1.00 C ATOM 59 CG PRO A 6 -1.407 -6.072 5.712 1.00 1.00 C ATOM 60 CD PRO A 6 -2.589 -5.680 4.821 1.00 1.00 C ATOM 0 HA PRO A 6 -0.232 -3.557 3.875 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.658 -5.510 5.600 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.402 -4.236 6.172 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.059 -7.077 5.472 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.700 -6.079 6.762 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -3.054 -6.556 4.369 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.363 -5.166 5.390 1.00 1.00 H new ATOM 68 N ARG A 7 -0.351 -6.246 2.264 1.00 1.00 N ATOM 69 CA ARG A 7 0.344 -7.078 1.285 1.00 1.00 C ATOM 70 C ARG A 7 0.732 -6.265 0.048 1.00 1.00 C ATOM 71 O ARG A 7 1.900 -6.229 -0.337 1.00 1.00 O ATOM 72 CB ARG A 7 -0.547 -8.256 0.876 1.00 1.00 C ATOM 73 CG ARG A 7 -1.108 -8.946 2.124 1.00 1.00 C ATOM 74 CD ARG A 7 -1.156 -10.459 1.892 1.00 1.00 C ATOM 75 NE ARG A 7 0.205 -10.983 1.786 1.00 1.00 N ATOM 76 CZ ARG A 7 0.442 -12.267 1.622 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.528 -13.100 1.540 1.00 1.00 N ATOM 78 NH2 ARG A 7 1.649 -12.691 1.550 1.00 1.00 N ATOM 0 H ARG A 7 -1.363 -6.373 2.286 1.00 1.00 H new ATOM 0 HA ARG A 7 1.257 -7.456 1.745 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.364 -7.903 0.247 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.027 -8.968 0.283 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.485 -8.719 2.989 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -2.107 -8.569 2.343 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.681 -10.946 2.713 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.713 -10.680 0.982 1.00 1.00 H new ATOM 0 HE ARG A 7 0.992 -10.336 1.841 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.491 -12.769 1.602 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.337 -14.094 1.413 1.00 1.00 H new ATOM 0 HH21 ARG A 7 2.426 -12.033 1.620 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.833 -13.686 1.423 1.00 1.00 H new ATOM 103 N ASN A 9 1.038 -3.276 -0.187 1.00 1.00 N ATOM 104 CA ASN A 9 1.926 -2.201 0.255 1.00 1.00 C ATOM 105 C ASN A 9 3.310 -2.320 -0.393 1.00 1.00 C ATOM 106 O ASN A 9 4.030 -3.298 -0.180 1.00 1.00 O ATOM 107 CB ASN A 9 2.060 -2.249 1.780 1.00 1.00 C ATOM 108 CG ASN A 9 2.972 -1.131 2.261 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.515 -0.019 2.502 1.00 1.00 O ATOM 110 ND2 ASN A 9 4.239 -1.356 2.415 1.00 1.00 N ATOM 0 HA ASN A 9 1.493 -1.248 -0.051 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.078 -2.151 2.242 1.00 1.00 H new ATOM 0 HB3 ASN A 9 2.462 -3.214 2.087 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.854 -0.609 2.736 1.00 1.00 H new ATOM 0 HD22 ASN A 9 4.621 -2.280 2.215 1.00 1.00 H new ATOM 117 N TYR A 10 3.663 -1.320 -1.192 1.00 1.00 N ATOM 118 CA TYR A 10 4.940 -1.304 -1.884 1.00 1.00 C ATOM 119 C TYR A 10 6.042 -0.742 -0.987 1.00 1.00 C ATOM 120 O TYR A 10 5.787 -0.329 0.145 1.00 1.00 O ATOM 121 CB TYR A 10 4.798 -0.454 -3.149 1.00 1.00 C ATOM 122 CG TYR A 10 3.445 -0.714 -3.772 1.00 1.00 C ATOM 123 CD1 TYR A 10 3.264 -1.824 -4.600 1.00 1.00 C ATOM 124 CD2 TYR A 10 2.373 0.146 -3.512 1.00 1.00 C ATOM 125 CE1 TYR A 10 2.009 -2.076 -5.173 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.118 -0.105 -4.082 1.00 1.00 C ATOM 127 CZ TYR A 10 0.937 -1.216 -4.912 1.00 1.00 C ATOM 128 OH TYR A 10 -0.300 -1.463 -5.472 1.00 1.00 O ATOM 0 H TYR A 10 3.076 -0.506 -1.375 1.00 1.00 H new ATOM 0 HA TYR A 10 5.220 -2.324 -2.149 1.00 1.00 H new ATOM 0 HB2 TYR A 10 4.902 0.603 -2.905 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.591 -0.698 -3.856 1.00 1.00 H new ATOM 0 HD1 TYR A 10 4.091 -2.489 -4.799 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.513 1.004 -2.871 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.870 -2.933 -5.815 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.291 0.559 -3.881 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.932 -0.770 -5.188 1.00 1.00 H new ATOM 138 N ASP A 11 7.265 -0.724 -1.497 1.00 1.00 N ATOM 139 CA ASP A 11 8.396 -0.209 -0.726 1.00 1.00 C ATOM 140 C ASP A 11 8.223 1.281 -0.411 1.00 1.00 C ATOM 141 O ASP A 11 8.978 1.850 0.381 1.00 1.00 O ATOM 142 CB ASP A 11 9.702 -0.433 -1.502 1.00 1.00 C ATOM 143 CG ASP A 11 10.585 -1.423 -0.764 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.116 -2.509 -0.490 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.713 -1.080 -0.468 1.00 1.00 O ATOM 0 H ASP A 11 7.502 -1.056 -2.432 1.00 1.00 H new ATOM 0 HA ASP A 11 8.437 -0.751 0.219 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.480 -0.807 -2.502 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.228 0.514 -1.625 1.00 1.00 H new ATOM 150 N HIS A 12 7.228 1.900 -1.033 1.00 1.00 N ATOM 151 CA HIS A 12 6.960 3.325 -0.814 1.00 1.00 C ATOM 152 C HIS A 12 5.620 3.733 -1.439 1.00 1.00 C ATOM 153 O HIS A 12 5.583 4.364 -2.497 1.00 1.00 O ATOM 154 CB HIS A 12 8.096 4.171 -1.410 1.00 1.00 C ATOM 155 CG HIS A 12 8.310 3.813 -2.854 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.634 2.974 -3.698 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.341 4.352 -3.601 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.237 2.985 -4.953 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.260 3.834 -4.841 1.00 1.00 N flip ATOM 0 H HIS A 12 6.594 1.446 -1.690 1.00 1.00 H new ATOM 0 HA HIS A 12 6.905 3.502 0.260 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.854 5.230 -1.323 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.015 4.007 -0.847 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.078 5.060 -3.253 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.940 2.427 -5.829 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.901 4.062 -5.601 1.00 1.00 H new ATOM 167 N PRO A 13 4.525 3.385 -0.816 1.00 1.00 N ATOM 168 CA PRO A 13 3.171 3.725 -1.341 1.00 1.00 C ATOM 169 C PRO A 13 2.892 5.229 -1.306 1.00 1.00 C ATOM 170 O PRO A 13 3.477 5.971 -0.516 1.00 1.00 O ATOM 171 CB PRO A 13 2.199 2.973 -0.420 1.00 1.00 C ATOM 172 CG PRO A 13 3.034 2.066 0.430 1.00 1.00 C ATOM 173 CD PRO A 13 4.449 2.637 0.442 1.00 1.00 C ATOM 0 HA PRO A 13 3.072 3.440 -2.388 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.632 3.670 0.197 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.476 2.402 -1.002 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.633 2.010 1.442 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.031 1.052 0.029 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.614 3.283 1.304 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.200 1.848 0.486 1.00 1.00 H new ATOM 181 N GLU A 14 1.986 5.666 -2.162 1.00 1.00 N ATOM 182 CA GLU A 14 1.621 7.078 -2.229 1.00 1.00 C ATOM 183 C GLU A 14 0.622 7.428 -1.120 1.00 1.00 C ATOM 184 O GLU A 14 -0.578 7.544 -1.368 1.00 1.00 O ATOM 185 CB GLU A 14 1.011 7.368 -3.606 1.00 1.00 C ATOM 186 CG GLU A 14 1.988 6.908 -4.699 1.00 1.00 C ATOM 187 CD GLU A 14 1.811 7.734 -5.964 1.00 1.00 C ATOM 188 OE1 GLU A 14 0.748 7.663 -6.546 1.00 1.00 O ATOM 189 OE2 GLU A 14 2.743 8.419 -6.340 1.00 1.00 O ATOM 0 H GLU A 14 1.488 5.068 -2.821 1.00 1.00 H new ATOM 0 HA GLU A 14 2.511 7.690 -2.086 1.00 1.00 H new ATOM 0 HB2 GLU A 14 0.058 6.849 -3.711 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.807 8.434 -3.709 1.00 1.00 H new ATOM 0 HG2 GLU A 14 3.013 7.000 -4.339 1.00 1.00 H new ATOM 0 HG3 GLU A 14 1.822 5.854 -4.921 1.00 1.00 H new ATOM 196 N ILE A 15 1.130 7.584 0.103 1.00 1.00 N ATOM 197 CA ILE A 15 0.280 7.914 1.256 1.00 1.00 C ATOM 198 C ILE A 15 -1.037 7.128 1.205 1.00 1.00 C ATOM 199 O ILE A 15 -2.134 7.692 1.237 1.00 1.00 O ATOM 200 CB ILE A 15 0.012 9.423 1.279 1.00 1.00 C ATOM 201 CG1 ILE A 15 1.340 10.174 1.422 1.00 1.00 C ATOM 202 CG2 ILE A 15 -0.889 9.779 2.465 1.00 1.00 C ATOM 203 CD1 ILE A 15 1.899 10.503 0.038 1.00 1.00 C ATOM 0 H ILE A 15 2.121 7.488 0.324 1.00 1.00 H new ATOM 0 HA ILE A 15 0.799 7.631 2.172 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.482 9.708 0.350 1.00 1.00 H new ATOM 0 HG12 ILE A 15 1.190 11.091 1.992 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.054 9.567 1.978 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.073 10.853 2.472 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.837 9.249 2.374 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -0.399 9.489 3.394 1.00 1.00 H new ATOM 0 HD11 ILE A 15 2.843 11.037 0.145 1.00 1.00 H new ATOM 0 HD12 ILE A 15 2.065 9.579 -0.516 1.00 1.00 H new ATOM 0 HD13 ILE A 15 1.188 11.128 -0.503 1.00 1.00 H new ATOM 215 N CYS A 16 -0.914 5.810 1.120 1.00 1.00 N ATOM 216 CA CYS A 16 -2.087 4.933 1.058 1.00 1.00 C ATOM 217 C CYS A 16 -2.992 5.302 -0.112 1.00 1.00 C ATOM 218 O CYS A 16 -4.123 4.833 -0.194 1.00 1.00 O ATOM 219 CB CYS A 16 -2.885 5.015 2.365 1.00 1.00 C ATOM 220 SG CYS A 16 -3.089 3.351 3.051 1.00 1.00 S ATOM 0 H CYS A 16 -0.019 5.321 1.092 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.729 3.914 0.913 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.368 5.654 3.080 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.860 5.466 2.181 1.00 1.00 H new