USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 Single : A 1 GLU N :NH3+ 132:sc= 0.0593 (180deg=-0.196) USER MOD Single : A 4 ASN : amide:sc= -0.311 X(o=-0.31,f=-0.26) USER MOD Single : A 10 HIS : no HD1:sc= -0.71 X(o=-0.71,f=-0.55) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.36 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.767 2.933 5.600 1.00 0.00 N ATOM 2 CA GLU A 1 -5.327 2.748 5.257 1.00 0.00 C ATOM 3 C GLU A 1 -5.144 1.519 4.359 1.00 0.00 C ATOM 4 O GLU A 1 -6.083 0.793 4.093 1.00 0.00 O ATOM 5 CB GLU A 1 -4.489 2.554 6.544 1.00 0.00 C ATOM 6 CG GLU A 1 -4.940 1.280 7.309 1.00 0.00 C ATOM 7 CD GLU A 1 -4.053 1.075 8.550 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.105 1.935 9.416 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.368 0.065 8.569 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.863 3.089 6.624 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.143 3.756 5.088 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.301 2.083 5.328 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.989 3.640 4.729 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.433 2.474 6.287 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.596 3.427 7.188 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.984 1.375 7.608 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.874 0.410 6.656 1.00 0.00 H new ATOM 18 N CYS A 2 -3.923 1.336 3.924 1.00 0.00 N ATOM 19 CA CYS A 2 -3.570 0.183 3.041 1.00 0.00 C ATOM 20 C CYS A 2 -2.527 -0.626 3.827 1.00 0.00 C ATOM 21 O CYS A 2 -1.926 -0.113 4.753 1.00 0.00 O ATOM 22 CB CYS A 2 -2.998 0.736 1.745 1.00 0.00 C ATOM 23 SG CYS A 2 -3.069 -0.268 0.243 1.00 0.00 S ATOM 0 H CYS A 2 -3.140 1.950 4.149 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.420 -0.448 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.511 1.675 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.951 0.979 1.927 1.00 0.00 H new ATOM 28 N CYS A 3 -2.330 -1.863 3.441 1.00 0.00 N ATOM 29 CA CYS A 3 -1.332 -2.714 4.169 1.00 0.00 C ATOM 30 C CYS A 3 -0.861 -3.927 3.349 1.00 0.00 C ATOM 31 O CYS A 3 -1.026 -5.068 3.738 1.00 0.00 O ATOM 32 CB CYS A 3 -1.988 -3.163 5.492 1.00 0.00 C ATOM 33 SG CYS A 3 -0.882 -3.830 6.756 1.00 0.00 S ATOM 0 H CYS A 3 -2.809 -2.318 2.664 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.433 -2.126 4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.517 -2.310 5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.738 -3.920 5.261 1.00 0.00 H new ATOM 38 N ASN A 4 -0.280 -3.618 2.221 1.00 0.00 N ATOM 39 CA ASN A 4 0.249 -4.665 1.285 1.00 0.00 C ATOM 40 C ASN A 4 1.635 -4.244 0.746 1.00 0.00 C ATOM 41 O ASN A 4 2.042 -3.113 0.929 1.00 0.00 O ATOM 42 CB ASN A 4 -0.746 -4.834 0.116 1.00 0.00 C ATOM 43 CG ASN A 4 -2.087 -5.367 0.643 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.411 -6.527 0.480 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.894 -4.563 1.280 1.00 0.00 N ATOM 0 H ASN A 4 -0.144 -2.660 1.897 1.00 0.00 H new ATOM 0 HA ASN A 4 0.359 -5.611 1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.897 -3.878 -0.386 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.337 -5.522 -0.624 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.785 -4.910 1.635 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.634 -3.587 1.423 1.00 0.00 H new ATOM 52 N PRO A 5 2.331 -5.154 0.097 1.00 0.00 N ATOM 53 CA PRO A 5 3.519 -4.809 -0.739 1.00 0.00 C ATOM 54 C PRO A 5 3.016 -3.980 -1.928 1.00 0.00 C ATOM 55 O PRO A 5 3.720 -3.150 -2.471 1.00 0.00 O ATOM 56 CB PRO A 5 4.138 -6.144 -1.160 1.00 0.00 C ATOM 57 CG PRO A 5 3.295 -7.262 -0.519 1.00 0.00 C ATOM 58 CD PRO A 5 2.045 -6.616 0.101 1.00 0.00 C ATOM 0 HA PRO A 5 4.275 -4.217 -0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.142 -6.240 -2.246 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.175 -6.208 -0.830 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.011 -8.002 -1.267 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.872 -7.785 0.244 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.152 -6.846 -0.480 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.871 -6.982 1.113 1.00 0.00 H new ATOM 66 N ALA A 6 1.783 -4.257 -2.275 1.00 0.00 N ATOM 67 CA ALA A 6 1.104 -3.557 -3.407 1.00 0.00 C ATOM 68 C ALA A 6 0.804 -2.120 -2.963 1.00 0.00 C ATOM 69 O ALA A 6 0.747 -1.216 -3.773 1.00 0.00 O ATOM 70 CB ALA A 6 -0.196 -4.296 -3.739 1.00 0.00 C ATOM 0 H ALA A 6 1.206 -4.957 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 6 1.735 -3.542 -4.296 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.700 -3.793 -4.564 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.032 -5.323 -4.025 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.847 -4.299 -2.864 1.00 0.00 H new ATOM 76 N CYS A 7 0.622 -1.968 -1.673 1.00 0.00 N ATOM 77 CA CYS A 7 0.327 -0.638 -1.080 1.00 0.00 C ATOM 78 C CYS A 7 1.571 0.249 -1.056 1.00 0.00 C ATOM 79 O CYS A 7 1.503 1.346 -0.541 1.00 0.00 O ATOM 80 CB CYS A 7 -0.164 -0.821 0.333 1.00 0.00 C ATOM 81 SG CYS A 7 -1.710 -1.712 0.601 1.00 0.00 S ATOM 0 H CYS A 7 0.668 -2.731 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.434 -0.155 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.617 -1.338 0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.271 0.169 0.777 1.00 0.00 H new ATOM 86 N GLY A 8 2.662 -0.238 -1.600 1.00 0.00 N ATOM 87 CA GLY A 8 3.942 0.542 -1.638 1.00 0.00 C ATOM 88 C GLY A 8 3.738 2.039 -1.951 1.00 0.00 C ATOM 89 O GLY A 8 4.537 2.872 -1.571 1.00 0.00 O ATOM 0 H GLY A 8 2.720 -1.162 -2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.447 0.445 -0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.601 0.108 -2.390 1.00 0.00 H new ATOM 93 N ARG A 9 2.659 2.315 -2.639 1.00 0.00 N ATOM 94 CA ARG A 9 2.286 3.697 -3.037 1.00 0.00 C ATOM 95 C ARG A 9 1.575 4.463 -1.905 1.00 0.00 C ATOM 96 O ARG A 9 1.942 5.580 -1.597 1.00 0.00 O ATOM 97 CB ARG A 9 1.366 3.595 -4.262 1.00 0.00 C ATOM 98 CG ARG A 9 1.963 2.705 -5.362 1.00 0.00 C ATOM 99 CD ARG A 9 3.271 3.307 -5.863 1.00 0.00 C ATOM 100 NE ARG A 9 3.894 2.359 -6.839 1.00 0.00 N ATOM 101 CZ ARG A 9 4.518 1.277 -6.439 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.613 0.992 -5.165 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.037 0.498 -7.347 1.00 0.00 N ATOM 0 H ARG A 9 1.997 1.604 -2.951 1.00 0.00 H new ATOM 0 HA ARG A 9 3.193 4.256 -3.266 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.400 3.194 -3.956 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.185 4.592 -4.662 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.139 1.702 -4.974 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.257 2.609 -6.187 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.086 4.270 -6.338 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.948 3.488 -5.028 1.00 0.00 H new ATOM 0 HE ARG A 9 3.832 2.559 -7.837 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.199 1.614 -4.471 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.101 0.147 -4.866 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.951 0.738 -8.335 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.529 -0.351 -7.070 1.00 0.00 H new ATOM 117 N HIS A 10 0.583 3.830 -1.326 1.00 0.00 N ATOM 118 CA HIS A 10 -0.209 4.447 -0.214 1.00 0.00 C ATOM 119 C HIS A 10 -0.280 3.546 1.042 1.00 0.00 C ATOM 120 O HIS A 10 -1.304 3.407 1.683 1.00 0.00 O ATOM 121 CB HIS A 10 -1.605 4.747 -0.814 1.00 0.00 C ATOM 122 CG HIS A 10 -2.532 5.393 0.216 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.413 6.581 0.710 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.657 4.875 0.826 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.371 6.795 1.553 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.170 5.761 1.658 1.00 0.00 N ATOM 0 H HIS A 10 0.282 2.890 -1.584 1.00 0.00 H new ATOM 0 HA HIS A 10 0.267 5.358 0.148 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.498 5.408 -1.674 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.052 3.822 -1.177 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.059 3.888 0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.497 7.715 2.104 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.997 5.664 2.247 1.00 0.00 H new ATOM 134 N TYR A 11 0.840 2.955 1.357 1.00 0.00 N ATOM 135 CA TYR A 11 0.937 2.052 2.553 1.00 0.00 C ATOM 136 C TYR A 11 0.839 2.898 3.815 1.00 0.00 C ATOM 137 O TYR A 11 1.181 4.066 3.816 1.00 0.00 O ATOM 138 CB TYR A 11 2.274 1.324 2.515 1.00 0.00 C ATOM 139 CG TYR A 11 2.546 0.442 3.744 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.149 0.978 4.868 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.212 -0.897 3.739 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.413 0.187 5.965 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.476 -1.686 4.837 1.00 0.00 C ATOM 144 CZ TYR A 11 3.079 -1.150 5.958 1.00 0.00 C ATOM 145 OH TYR A 11 3.345 -1.945 7.055 1.00 0.00 O ATOM 0 H TYR A 11 1.708 3.058 0.832 1.00 0.00 H new ATOM 0 HA TYR A 11 0.129 1.320 2.545 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.311 0.703 1.620 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.073 2.060 2.426 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.415 2.025 4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.741 -1.329 2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.885 0.618 6.836 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.209 -2.732 4.821 1.00 0.00 H new ATOM 0 HH TYR A 11 2.509 -2.330 7.390 1.00 0.00 H new ATOM 155 N SER A 12 0.373 2.252 4.848 1.00 0.00 N ATOM 156 CA SER A 12 0.206 2.933 6.169 1.00 0.00 C ATOM 157 C SER A 12 -0.233 1.918 7.233 1.00 0.00 C ATOM 158 O SER A 12 -1.360 1.939 7.693 1.00 0.00 O ATOM 159 CB SER A 12 -0.850 4.053 6.008 1.00 0.00 C ATOM 160 OG SER A 12 -0.895 4.703 7.270 1.00 0.00 O ATOM 0 H SER A 12 0.097 1.270 4.836 1.00 0.00 H new ATOM 0 HA SER A 12 1.152 3.367 6.494 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.570 4.748 5.216 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.824 3.642 5.741 1.00 0.00 H new ATOM 0 HG SER A 12 -1.549 5.432 7.239 1.00 0.00 H new ATOM 166 N CYS A 13 0.676 1.049 7.597 1.00 0.00 N ATOM 167 CA CYS A 13 0.353 0.016 8.629 1.00 0.00 C ATOM 168 C CYS A 13 1.645 -0.546 9.243 1.00 0.00 C ATOM 169 O CYS A 13 1.679 -1.628 9.795 1.00 0.00 O ATOM 170 CB CYS A 13 -0.454 -1.100 7.953 1.00 0.00 C ATOM 171 SG CYS A 13 0.410 -2.285 6.900 1.00 0.00 S ATOM 0 H CYS A 13 1.625 1.010 7.226 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.232 0.459 9.435 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.959 -1.663 8.738 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.229 -0.627 7.350 1.00 0.00 H new HETATM 176 N NH2 A 14 2.737 0.164 9.168 1.00 0.00 N TER 179 NH2 A 14