USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 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 Set 1.1: A 4 ASN : amide:sc= -4.53! C(o=-4.9!,f=-5.5!) USER MOD Set 1.2: A 10 HIS : no HD1:sc= -0.361 K(o=-4.9,f=-6.5) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 49:sc= 0.818 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.096 -1.604 6.596 1.00 0.00 N ATOM 2 CA GLU A 1 1.748 -2.198 6.805 1.00 0.00 C ATOM 3 C GLU A 1 1.777 -3.591 6.142 1.00 0.00 C ATOM 4 O GLU A 1 1.911 -4.581 6.836 1.00 0.00 O ATOM 5 CB GLU A 1 0.714 -1.228 6.166 1.00 0.00 C ATOM 6 CG GLU A 1 -0.741 -1.623 6.488 1.00 0.00 C ATOM 7 CD GLU A 1 -1.148 -2.868 5.687 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.308 -2.702 4.489 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.275 -3.907 6.313 1.00 0.00 O ATOM 0 H1 GLU A 1 3.129 -0.658 7.027 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.815 -2.211 7.038 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.287 -1.527 5.577 1.00 0.00 H new ATOM 0 HA GLU A 1 1.471 -2.326 7.851 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.900 -0.216 6.524 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.853 -1.214 5.085 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.843 -1.820 7.555 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.410 -0.796 6.251 1.00 0.00 H new ATOM 18 N CYS A 2 1.655 -3.639 4.838 1.00 0.00 N ATOM 19 CA CYS A 2 1.679 -4.946 4.092 1.00 0.00 C ATOM 20 C CYS A 2 1.550 -4.674 2.614 1.00 0.00 C ATOM 21 O CYS A 2 2.339 -5.078 1.782 1.00 0.00 O ATOM 22 CB CYS A 2 0.480 -5.911 4.405 1.00 0.00 C ATOM 23 SG CYS A 2 -1.197 -5.601 3.754 1.00 0.00 S ATOM 0 H CYS A 2 1.538 -2.817 4.246 1.00 0.00 H new ATOM 0 HA CYS A 2 2.613 -5.415 4.400 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.774 -6.902 4.060 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.393 -5.964 5.490 1.00 0.00 H new ATOM 28 N CYS A 3 0.488 -3.961 2.400 1.00 0.00 N ATOM 29 CA CYS A 3 0.040 -3.529 1.066 1.00 0.00 C ATOM 30 C CYS A 3 -0.095 -2.007 1.049 1.00 0.00 C ATOM 31 O CYS A 3 -0.277 -1.407 0.006 1.00 0.00 O ATOM 32 CB CYS A 3 -1.248 -4.305 0.908 1.00 0.00 C ATOM 33 SG CYS A 3 -1.285 -5.921 1.749 1.00 0.00 S ATOM 0 H CYS A 3 -0.123 -3.643 3.152 1.00 0.00 H new ATOM 0 HA CYS A 3 0.712 -3.729 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.069 -3.697 1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.432 -4.462 -0.155 1.00 0.00 H new ATOM 38 N ASN A 4 -0.002 -1.444 2.228 1.00 0.00 N ATOM 39 CA ASN A 4 -0.102 0.021 2.405 1.00 0.00 C ATOM 40 C ASN A 4 1.123 0.496 3.226 1.00 0.00 C ATOM 41 O ASN A 4 0.959 1.172 4.220 1.00 0.00 O ATOM 42 CB ASN A 4 -1.439 0.242 3.118 1.00 0.00 C ATOM 43 CG ASN A 4 -1.978 1.670 2.976 1.00 0.00 C ATOM 44 OD1 ASN A 4 -1.305 2.584 2.545 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.211 1.896 3.334 1.00 0.00 N ATOM 0 H ASN A 4 0.143 -1.962 3.094 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.086 0.593 1.477 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.174 -0.457 2.719 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.320 0.010 4.176 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.602 2.834 3.251 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.784 1.135 3.697 1.00 0.00 H new ATOM 52 N PRO A 5 2.325 0.147 2.821 1.00 0.00 N ATOM 53 CA PRO A 5 3.565 0.612 3.502 1.00 0.00 C ATOM 54 C PRO A 5 3.896 2.019 3.022 1.00 0.00 C ATOM 55 O PRO A 5 3.909 2.973 3.776 1.00 0.00 O ATOM 56 CB PRO A 5 4.625 -0.389 3.122 1.00 0.00 C ATOM 57 CG PRO A 5 4.163 -0.993 1.784 1.00 0.00 C ATOM 58 CD PRO A 5 2.660 -0.740 1.663 1.00 0.00 C ATOM 0 HA PRO A 5 3.472 0.668 4.587 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.599 0.091 3.020 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.728 -1.160 3.886 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.697 -0.536 0.951 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.376 -2.061 1.751 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.415 -0.261 0.715 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.098 -1.673 1.704 1.00 0.00 H new ATOM 66 N ALA A 6 4.148 2.051 1.741 1.00 0.00 N ATOM 67 CA ALA A 6 4.501 3.292 1.023 1.00 0.00 C ATOM 68 C ALA A 6 3.370 3.737 0.098 1.00 0.00 C ATOM 69 O ALA A 6 3.596 4.268 -0.974 1.00 0.00 O ATOM 70 CB ALA A 6 5.799 3.025 0.234 1.00 0.00 C ATOM 0 H ALA A 6 4.120 1.224 1.144 1.00 0.00 H new ATOM 0 HA ALA A 6 4.656 4.105 1.733 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.087 3.925 -0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.595 2.748 0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.634 2.212 -0.473 1.00 0.00 H new ATOM 76 N CYS A 7 2.175 3.497 0.569 1.00 0.00 N ATOM 77 CA CYS A 7 0.951 3.859 -0.179 1.00 0.00 C ATOM 78 C CYS A 7 0.083 4.786 0.688 1.00 0.00 C ATOM 79 O CYS A 7 -1.133 4.766 0.640 1.00 0.00 O ATOM 80 CB CYS A 7 0.201 2.560 -0.538 1.00 0.00 C ATOM 81 SG CYS A 7 -0.861 2.569 -2.003 1.00 0.00 S ATOM 0 H CYS A 7 1.999 3.051 1.469 1.00 0.00 H new ATOM 0 HA CYS A 7 1.196 4.391 -1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.942 1.772 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.414 2.282 0.318 1.00 0.00 H new ATOM 86 N GLY A 8 0.778 5.580 1.461 1.00 0.00 N ATOM 87 CA GLY A 8 0.121 6.563 2.382 1.00 0.00 C ATOM 88 C GLY A 8 -0.063 5.977 3.789 1.00 0.00 C ATOM 89 O GLY A 8 -0.193 6.712 4.748 1.00 0.00 O ATOM 0 H GLY A 8 1.797 5.590 1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.724 7.469 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.849 6.851 1.977 1.00 0.00 H new ATOM 93 N ARG A 9 -0.068 4.667 3.848 1.00 0.00 N ATOM 94 CA ARG A 9 -0.233 3.892 5.118 1.00 0.00 C ATOM 95 C ARG A 9 -1.539 4.183 5.862 1.00 0.00 C ATOM 96 O ARG A 9 -1.744 5.254 6.401 1.00 0.00 O ATOM 97 CB ARG A 9 0.998 4.190 6.022 1.00 0.00 C ATOM 98 CG ARG A 9 0.974 3.287 7.279 1.00 0.00 C ATOM 99 CD ARG A 9 2.290 3.460 8.060 1.00 0.00 C ATOM 100 NE ARG A 9 2.441 4.901 8.438 1.00 0.00 N ATOM 101 CZ ARG A 9 3.605 5.411 8.758 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.682 4.669 8.762 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.652 6.676 9.068 1.00 0.00 N ATOM 0 H ARG A 9 0.041 4.076 3.024 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.290 2.834 4.861 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.918 4.021 5.462 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.994 5.239 6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.126 3.549 7.912 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.845 2.244 6.989 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.284 2.834 8.953 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.135 3.139 7.451 1.00 0.00 H new ATOM 0 HE ARG A 9 1.616 5.501 8.447 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.622 3.681 8.514 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.582 5.078 9.013 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.799 7.236 9.056 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.541 7.106 9.322 1.00 0.00 H new ATOM 117 N HIS A 10 -2.385 3.180 5.853 1.00 0.00 N ATOM 118 CA HIS A 10 -3.716 3.270 6.526 1.00 0.00 C ATOM 119 C HIS A 10 -4.086 1.895 7.096 1.00 0.00 C ATOM 120 O HIS A 10 -4.311 1.753 8.282 1.00 0.00 O ATOM 121 CB HIS A 10 -4.788 3.708 5.502 1.00 0.00 C ATOM 122 CG HIS A 10 -4.339 4.992 4.796 1.00 0.00 C ATOM 123 ND1 HIS A 10 -3.653 5.027 3.700 1.00 0.00 N ATOM 124 CD2 HIS A 10 -4.534 6.323 5.121 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.436 6.257 3.363 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.964 7.097 4.218 1.00 0.00 N ATOM 0 H HIS A 10 -2.203 2.286 5.398 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.668 4.002 7.332 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.949 2.917 4.770 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.740 3.874 6.007 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.074 6.676 5.987 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.886 6.555 2.483 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.940 8.116 4.192 1.00 0.00 H new ATOM 134 N TYR A 11 -4.125 0.927 6.212 1.00 0.00 N ATOM 135 CA TYR A 11 -4.470 -0.480 6.571 1.00 0.00 C ATOM 136 C TYR A 11 -4.385 -1.345 5.316 1.00 0.00 C ATOM 137 O TYR A 11 -3.942 -2.476 5.335 1.00 0.00 O ATOM 138 CB TYR A 11 -5.901 -0.563 7.104 1.00 0.00 C ATOM 139 CG TYR A 11 -6.177 -1.977 7.644 1.00 0.00 C ATOM 140 CD1 TYR A 11 -5.545 -2.429 8.787 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.059 -2.819 6.991 1.00 0.00 C ATOM 142 CE1 TYR A 11 -5.791 -3.698 9.268 1.00 0.00 C ATOM 143 CE2 TYR A 11 -7.302 -4.088 7.473 1.00 0.00 C ATOM 144 CZ TYR A 11 -6.670 -4.536 8.615 1.00 0.00 C ATOM 145 OH TYR A 11 -6.913 -5.806 9.099 1.00 0.00 O ATOM 0 H TYR A 11 -3.924 1.063 5.221 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.775 -0.825 7.336 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.047 0.173 7.895 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.609 -0.323 6.310 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.853 -1.783 9.308 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.561 -2.480 6.097 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.291 -4.038 10.163 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.992 -4.736 6.953 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.559 -6.260 8.518 1.00 0.00 H new ATOM 155 N SER A 12 -4.847 -0.731 4.264 1.00 0.00 N ATOM 156 CA SER A 12 -4.886 -1.339 2.917 1.00 0.00 C ATOM 157 C SER A 12 -5.264 -0.225 1.936 1.00 0.00 C ATOM 158 O SER A 12 -6.407 0.185 1.854 1.00 0.00 O ATOM 159 CB SER A 12 -5.933 -2.488 2.900 1.00 0.00 C ATOM 160 OG SER A 12 -7.135 -1.913 3.392 1.00 0.00 O ATOM 0 H SER A 12 -5.217 0.219 4.293 1.00 0.00 H new ATOM 0 HA SER A 12 -3.924 -1.769 2.637 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.069 -2.880 1.892 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.612 -3.321 3.525 1.00 0.00 H new ATOM 0 HG SER A 12 -7.314 -1.074 2.918 1.00 0.00 H new ATOM 166 N CYS A 13 -4.265 0.230 1.225 1.00 0.00 N ATOM 167 CA CYS A 13 -4.433 1.320 0.215 1.00 0.00 C ATOM 168 C CYS A 13 -5.603 1.061 -0.748 1.00 0.00 C ATOM 169 O CYS A 13 -6.272 1.965 -1.206 1.00 0.00 O ATOM 170 CB CYS A 13 -3.129 1.424 -0.555 1.00 0.00 C ATOM 171 SG CYS A 13 -2.681 3.025 -1.263 1.00 0.00 S ATOM 0 H CYS A 13 -3.310 -0.120 1.305 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.669 2.251 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.323 1.118 0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.163 0.698 -1.368 1.00 0.00 H new HETATM 176 N NH2 A 14 -5.875 -0.172 -1.073 1.00 0.00 N TER 179 NH2 A 14