USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -36:sc= 0.0138 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.0806 (180deg=-0.415) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.298 F(o=-2.2!,f=0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.537 5.010 -4.692 1.00 0.00 N ATOM 2 CA GLY A 1 -5.309 5.209 -3.935 1.00 0.00 C ATOM 3 C GLY A 1 -4.692 3.890 -3.547 1.00 0.00 C ATOM 4 O GLY A 1 -5.339 3.061 -2.902 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.941 5.934 -4.947 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.328 4.473 -5.558 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.220 4.481 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.600 5.785 -4.530 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.521 5.793 -3.039 1.00 0.00 H new ATOM 10 N CYS A 2 -3.446 3.700 -3.929 1.00 0.00 N ATOM 11 CA CYS A 2 -2.726 2.454 -3.709 1.00 0.00 C ATOM 12 C CYS A 2 -2.470 2.218 -2.248 1.00 0.00 C ATOM 13 O CYS A 2 -2.781 1.173 -1.716 1.00 0.00 O ATOM 14 CB CYS A 2 -1.396 2.507 -4.410 1.00 0.00 C ATOM 15 SG CYS A 2 -0.446 0.948 -4.357 1.00 0.00 S ATOM 0 H CYS A 2 -2.895 4.413 -4.407 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.343 1.645 -4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.560 2.782 -5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.795 3.299 -3.962 1.00 0.00 H new ATOM 20 N CYS A 3 -1.930 3.206 -1.604 1.00 0.00 N ATOM 21 CA CYS A 3 -1.553 3.087 -0.197 1.00 0.00 C ATOM 22 C CYS A 3 -2.795 2.987 0.710 1.00 0.00 C ATOM 23 O CYS A 3 -2.708 2.566 1.856 1.00 0.00 O ATOM 24 CB CYS A 3 -0.636 4.244 0.232 1.00 0.00 C ATOM 25 SG CYS A 3 0.258 3.958 1.797 1.00 0.00 S ATOM 0 H CYS A 3 -1.732 4.117 -2.018 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.990 2.161 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.091 4.428 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.235 5.149 0.330 1.00 0.00 H new ATOM 30 N SER A 4 -3.951 3.333 0.174 1.00 0.00 N ATOM 31 CA SER A 4 -5.196 3.239 0.902 1.00 0.00 C ATOM 32 C SER A 4 -5.818 1.839 0.678 1.00 0.00 C ATOM 33 O SER A 4 -6.794 1.442 1.338 1.00 0.00 O ATOM 34 CB SER A 4 -6.144 4.356 0.418 1.00 0.00 C ATOM 35 OG SER A 4 -7.339 4.437 1.189 1.00 0.00 O ATOM 0 H SER A 4 -4.050 3.686 -0.778 1.00 0.00 H new ATOM 0 HA SER A 4 -5.024 3.367 1.971 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.623 5.313 0.461 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.402 4.181 -0.626 1.00 0.00 H new ATOM 0 HG SER A 4 -7.623 3.536 1.448 1.00 0.00 H new ATOM 41 N ASP A 5 -5.234 1.096 -0.229 1.00 0.00 N ATOM 42 CA ASP A 5 -5.693 -0.235 -0.571 1.00 0.00 C ATOM 43 C ASP A 5 -4.666 -1.252 -0.103 1.00 0.00 C ATOM 44 O ASP A 5 -3.570 -1.298 -0.632 1.00 0.00 O ATOM 45 CB ASP A 5 -5.897 -0.347 -2.088 1.00 0.00 C ATOM 46 CG ASP A 5 -6.308 -1.731 -2.529 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.504 -2.091 -2.370 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.458 -2.479 -3.051 1.00 0.00 O ATOM 0 H ASP A 5 -4.417 1.398 -0.759 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.646 -0.430 -0.079 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.658 0.368 -2.400 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.972 -0.070 -2.594 1.00 0.00 H new ATOM 53 N PRO A 6 -4.991 -2.061 0.923 1.00 0.00 N ATOM 54 CA PRO A 6 -4.056 -3.038 1.494 1.00 0.00 C ATOM 55 C PRO A 6 -3.360 -3.980 0.467 1.00 0.00 C ATOM 56 O PRO A 6 -2.151 -4.133 0.554 1.00 0.00 O ATOM 57 CB PRO A 6 -4.881 -3.804 2.531 1.00 0.00 C ATOM 58 CG PRO A 6 -5.992 -2.876 2.873 1.00 0.00 C ATOM 59 CD PRO A 6 -6.287 -2.091 1.620 1.00 0.00 C ATOM 0 HA PRO A 6 -3.200 -2.522 1.929 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.257 -4.743 2.125 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.285 -4.052 3.409 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.872 -3.428 3.203 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.707 -2.213 3.690 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.057 -2.572 1.016 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.643 -1.087 1.850 1.00 0.00 H new ATOM 67 N PRO A 7 -4.077 -4.622 -0.516 1.00 0.00 N ATOM 68 CA PRO A 7 -3.419 -5.452 -1.539 1.00 0.00 C ATOM 69 C PRO A 7 -2.361 -4.672 -2.334 1.00 0.00 C ATOM 70 O PRO A 7 -1.259 -5.195 -2.605 1.00 0.00 O ATOM 71 CB PRO A 7 -4.561 -5.868 -2.459 1.00 0.00 C ATOM 72 CG PRO A 7 -5.768 -5.798 -1.615 1.00 0.00 C ATOM 73 CD PRO A 7 -5.548 -4.650 -0.685 1.00 0.00 C ATOM 0 HA PRO A 7 -2.886 -6.291 -1.091 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.640 -5.202 -3.318 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.409 -6.874 -2.849 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.661 -5.645 -2.221 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.913 -6.726 -1.063 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.922 -3.716 -1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.059 -4.800 0.266 1.00 0.00 H new ATOM 81 N CYS A 8 -2.689 -3.434 -2.696 1.00 0.00 N ATOM 82 CA CYS A 8 -1.769 -2.579 -3.433 1.00 0.00 C ATOM 83 C CYS A 8 -0.616 -2.169 -2.507 1.00 0.00 C ATOM 84 O CYS A 8 0.547 -2.324 -2.851 1.00 0.00 O ATOM 85 CB CYS A 8 -2.502 -1.327 -3.972 1.00 0.00 C ATOM 86 SG CYS A 8 -1.623 -0.410 -5.308 1.00 0.00 S ATOM 0 H CYS A 8 -3.589 -3.002 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.372 -3.128 -4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.479 -1.632 -4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.678 -0.644 -3.141 1.00 0.00 H new ATOM 91 N ARG A 9 -0.967 -1.721 -1.301 1.00 0.00 N ATOM 92 CA ARG A 9 -0.012 -1.270 -0.270 1.00 0.00 C ATOM 93 C ARG A 9 0.989 -2.351 0.049 1.00 0.00 C ATOM 94 O ARG A 9 2.151 -2.093 0.317 1.00 0.00 O ATOM 95 CB ARG A 9 -0.758 -1.005 1.000 1.00 0.00 C ATOM 96 CG ARG A 9 0.112 -0.424 2.083 1.00 0.00 C ATOM 97 CD ARG A 9 -0.593 -0.380 3.421 1.00 0.00 C ATOM 98 NE ARG A 9 -1.754 0.503 3.415 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.839 0.354 4.173 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.000 -0.736 4.910 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.771 1.291 4.168 1.00 0.00 N ATOM 0 H ARG A 9 -1.940 -1.658 -1.001 1.00 0.00 H new ATOM 0 HA ARG A 9 0.494 -0.382 -0.650 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.581 -0.320 0.796 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.200 -1.936 1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.022 -1.017 2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.416 0.584 1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.908 -1.387 3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.108 -0.047 4.186 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.733 1.300 2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.290 -1.468 4.899 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.834 -0.842 5.488 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.657 2.121 3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.605 1.184 4.746 1.00 0.00 H new ATOM 115 N ASN A 10 0.494 -3.545 0.072 1.00 0.00 N ATOM 116 CA ASN A 10 1.282 -4.750 0.342 1.00 0.00 C ATOM 117 C ASN A 10 2.478 -4.874 -0.598 1.00 0.00 C ATOM 118 O ASN A 10 3.517 -5.411 -0.234 1.00 0.00 O ATOM 119 CB ASN A 10 0.391 -5.998 0.261 1.00 0.00 C ATOM 120 CG ASN A 10 1.121 -7.285 0.573 1.00 0.00 C ATOM 121 OD1 ASN A 10 1.635 -7.953 -0.328 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.174 -7.639 1.831 1.00 0.00 N ATOM 0 H ASN A 10 -0.493 -3.737 -0.098 1.00 0.00 H new ATOM 0 HA ASN A 10 1.679 -4.665 1.354 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.442 -5.885 0.955 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.035 -6.065 -0.740 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.654 -8.498 2.099 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.735 -7.056 2.544 1.00 0.00 H new ATOM 129 N LYS A 11 2.341 -4.334 -1.768 1.00 0.00 N ATOM 130 CA LYS A 11 3.369 -4.360 -2.756 1.00 0.00 C ATOM 131 C LYS A 11 4.218 -3.109 -2.677 1.00 0.00 C ATOM 132 O LYS A 11 5.153 -2.943 -3.458 1.00 0.00 O ATOM 133 CB LYS A 11 2.726 -4.444 -4.128 1.00 0.00 C ATOM 134 CG LYS A 11 1.999 -5.747 -4.381 1.00 0.00 C ATOM 135 CD LYS A 11 1.306 -5.760 -5.728 1.00 0.00 C ATOM 136 CE LYS A 11 0.718 -7.131 -6.029 1.00 0.00 C ATOM 137 NZ LYS A 11 1.770 -8.178 -6.120 1.00 0.00 N ATOM 0 H LYS A 11 1.493 -3.853 -2.068 1.00 0.00 H new ATOM 0 HA LYS A 11 4.009 -5.225 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.023 -3.618 -4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.496 -4.314 -4.889 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.708 -6.573 -4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.263 -5.910 -3.594 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.514 -5.011 -5.740 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.016 -5.486 -6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.005 -7.399 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.164 -7.090 -6.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.380 -9.023 -6.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.572 -7.817 -6.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.095 -8.427 -5.164 1.00 0.00 H new ATOM 151 N HIS A 12 3.904 -2.230 -1.740 1.00 0.00 N ATOM 152 CA HIS A 12 4.571 -0.939 -1.636 1.00 0.00 C ATOM 153 C HIS A 12 4.784 -0.522 -0.172 1.00 0.00 C ATOM 154 O HIS A 12 4.188 0.454 0.300 1.00 0.00 O ATOM 155 CB HIS A 12 3.750 0.148 -2.356 1.00 0.00 C ATOM 156 CG HIS A 12 3.509 -0.121 -3.800 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.437 -0.665 -4.394 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.418 0.113 -4.798 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.668 -0.772 -5.758 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.876 -0.291 -5.948 1.00 0.00 N flip ATOM 0 H HIS A 12 3.185 -2.387 -1.034 1.00 0.00 H new ATOM 0 HA HIS A 12 5.547 -1.043 -2.110 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.789 0.253 -1.853 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.268 1.102 -2.258 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.584 -0.955 -3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.399 0.547 -4.675 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.997 -1.167 -6.506 1.00 0.00 H new ATOM 168 N PRO A 13 5.648 -1.231 0.579 1.00 0.00 N ATOM 169 CA PRO A 13 5.927 -0.896 1.982 1.00 0.00 C ATOM 170 C PRO A 13 6.870 0.304 2.065 1.00 0.00 C ATOM 171 O PRO A 13 7.121 0.855 3.133 1.00 0.00 O ATOM 172 CB PRO A 13 6.606 -2.170 2.528 1.00 0.00 C ATOM 173 CG PRO A 13 6.487 -3.182 1.432 1.00 0.00 C ATOM 174 CD PRO A 13 6.414 -2.406 0.161 1.00 0.00 C ATOM 0 HA PRO A 13 5.035 -0.620 2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.650 -1.983 2.779 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.117 -2.517 3.438 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.344 -3.856 1.429 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.597 -3.798 1.565 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.402 -2.139 -0.214 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.912 -2.962 -0.631 1.00 0.00 H new ATOM 182 N ASP A 14 7.359 0.692 0.897 1.00 0.00 N ATOM 183 CA ASP A 14 8.264 1.821 0.700 1.00 0.00 C ATOM 184 C ASP A 14 7.673 3.124 1.212 1.00 0.00 C ATOM 185 O ASP A 14 8.319 3.862 1.962 1.00 0.00 O ATOM 186 CB ASP A 14 8.580 1.965 -0.794 1.00 0.00 C ATOM 187 CG ASP A 14 9.371 3.219 -1.116 1.00 0.00 C ATOM 188 OD1 ASP A 14 10.614 3.188 -1.037 1.00 0.00 O ATOM 189 OD2 ASP A 14 8.760 4.250 -1.451 1.00 0.00 O ATOM 0 H ASP A 14 7.130 0.213 0.026 1.00 0.00 H new ATOM 0 HA ASP A 14 9.172 1.619 1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.142 1.092 -1.126 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.647 1.976 -1.357 1.00 0.00 H new ATOM 194 N LEU A 15 6.456 3.408 0.805 1.00 0.00 N ATOM 195 CA LEU A 15 5.829 4.649 1.182 1.00 0.00 C ATOM 196 C LEU A 15 4.824 4.444 2.293 1.00 0.00 C ATOM 197 O LEU A 15 4.444 5.388 2.990 1.00 0.00 O ATOM 198 CB LEU A 15 5.187 5.419 -0.011 1.00 0.00 C ATOM 199 CG LEU A 15 3.910 4.839 -0.675 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.317 5.851 -1.638 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.192 3.548 -1.423 1.00 0.00 C ATOM 0 H LEU A 15 5.886 2.800 0.217 1.00 0.00 H new ATOM 0 HA LEU A 15 6.636 5.282 1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.951 6.426 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.946 5.518 -0.787 1.00 0.00 H new ATOM 0 HG LEU A 15 3.203 4.621 0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.421 5.434 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.056 6.760 -1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.047 6.087 -2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.270 3.178 -1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.927 3.734 -2.206 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.582 2.803 -0.729 1.00 0.00 H new ATOM 213 N CYS A 16 4.382 3.227 2.449 1.00 0.00 N ATOM 214 CA CYS A 16 3.448 2.889 3.448 1.00 0.00 C ATOM 215 C CYS A 16 4.162 2.122 4.558 1.00 0.00 C ATOM 216 O CYS A 16 4.191 0.890 4.559 1.00 0.00 O ATOM 217 CB CYS A 16 2.406 2.015 2.808 1.00 0.00 C ATOM 218 SG CYS A 16 1.725 2.672 1.245 1.00 0.00 S ATOM 0 H CYS A 16 4.675 2.441 1.869 1.00 0.00 H new ATOM 0 HA CYS A 16 2.987 3.778 3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.840 1.034 2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.588 1.870 3.514 1.00 0.00 H new HETATM 223 N NH2 A 17 4.767 2.837 5.476 1.00 0.00 N TER 226 NH2 A 17