USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 12 SER OG : rot 36:sc= 0.302 USER MOD Single : A 15 GLN : amide:sc= -0.372 K(o=-0.37,f=-2.6!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00877 X(o=-0.0088,f=-0.089) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 6.410 -11.291 5.183 1.00 0.00 N ATOM 2 CA LEU A 11 5.867 -10.089 5.791 1.00 0.00 C ATOM 3 C LEU A 11 6.383 -8.862 5.035 1.00 0.00 C ATOM 4 O LEU A 11 7.327 -8.208 5.476 1.00 0.00 O ATOM 5 CB LEU A 11 6.174 -10.060 7.290 1.00 0.00 C ATOM 6 CG LEU A 11 5.220 -10.855 8.184 1.00 0.00 C ATOM 7 CD1 LEU A 11 5.994 -11.693 9.203 1.00 0.00 C ATOM 8 CD2 LEU A 11 4.202 -9.933 8.857 1.00 0.00 C ATOM 0 HA LEU A 11 4.780 -10.080 5.711 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.184 -10.440 7.442 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.171 -9.022 7.622 1.00 0.00 H new ATOM 0 HG LEU A 11 4.661 -11.548 7.555 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.292 -12.248 9.826 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.646 -12.392 8.679 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.596 -11.037 9.831 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.536 -10.524 9.486 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.725 -9.199 9.470 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.618 -9.418 8.094 1.00 0.00 H new ATOM 20 N SER A 12 5.742 -8.589 3.908 1.00 0.00 N ATOM 21 CA SER A 12 6.125 -7.453 3.087 1.00 0.00 C ATOM 22 C SER A 12 4.956 -7.039 2.190 1.00 0.00 C ATOM 23 O SER A 12 4.578 -7.773 1.278 1.00 0.00 O ATOM 24 CB SER A 12 7.356 -7.777 2.238 1.00 0.00 C ATOM 25 OG SER A 12 8.566 -7.400 2.888 1.00 0.00 O ATOM 0 H SER A 12 4.961 -9.134 3.544 1.00 0.00 H new ATOM 0 HA SER A 12 6.380 -6.624 3.747 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.377 -8.845 2.023 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.282 -7.261 1.281 1.00 0.00 H new ATOM 0 HG SER A 12 8.482 -7.555 3.852 1.00 0.00 H new ATOM 31 N GLY A 13 4.417 -5.864 2.480 1.00 0.00 N ATOM 32 CA GLY A 13 3.299 -5.343 1.711 1.00 0.00 C ATOM 33 C GLY A 13 3.501 -5.588 0.215 1.00 0.00 C ATOM 34 O GLY A 13 2.899 -6.496 -0.356 1.00 0.00 O ATOM 0 H GLY A 13 4.734 -5.258 3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.374 -5.818 2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.192 -4.274 1.897 1.00 0.00 H new ATOM 38 N ALA A 14 4.351 -4.763 -0.378 1.00 0.00 N ATOM 39 CA ALA A 14 4.641 -4.879 -1.797 1.00 0.00 C ATOM 40 C ALA A 14 3.440 -4.375 -2.601 1.00 0.00 C ATOM 41 O ALA A 14 2.376 -4.116 -2.039 1.00 0.00 O ATOM 42 CB ALA A 14 4.997 -6.329 -2.129 1.00 0.00 C ATOM 0 H ALA A 14 4.849 -4.011 0.099 1.00 0.00 H new ATOM 0 HA ALA A 14 5.500 -4.263 -2.065 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.214 -6.416 -3.194 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.873 -6.629 -1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.158 -6.977 -1.876 1.00 0.00 H new ATOM 48 N GLN A 15 3.650 -4.251 -3.903 1.00 0.00 N ATOM 49 CA GLN A 15 2.598 -3.783 -4.790 1.00 0.00 C ATOM 50 C GLN A 15 2.544 -2.254 -4.789 1.00 0.00 C ATOM 51 O GLN A 15 1.823 -1.654 -5.584 1.00 0.00 O ATOM 52 CB GLN A 15 1.244 -4.380 -4.398 1.00 0.00 C ATOM 53 CG GLN A 15 0.316 -4.475 -5.609 1.00 0.00 C ATOM 54 CD GLN A 15 -0.110 -5.923 -5.862 1.00 0.00 C ATOM 55 OE1 GLN A 15 0.028 -6.794 -5.018 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.636 -6.131 -7.065 1.00 0.00 N ATOM 0 H GLN A 15 4.533 -4.466 -4.365 1.00 0.00 H new ATOM 0 HA GLN A 15 2.827 -4.118 -5.802 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.390 -5.371 -3.969 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.780 -3.764 -3.627 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.566 -3.856 -5.445 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.822 -4.082 -6.491 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.723 -5.358 -7.724 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.953 -7.064 -7.329 1.00 0.00 H new ATOM 65 N TYR A 16 3.315 -1.667 -3.885 1.00 0.00 N ATOM 66 CA TYR A 16 3.364 -0.219 -3.770 1.00 0.00 C ATOM 67 C TYR A 16 4.522 0.357 -4.586 1.00 0.00 C ATOM 68 O TYR A 16 4.446 1.487 -5.066 1.00 0.00 O ATOM 69 CB TYR A 16 3.603 0.077 -2.287 1.00 0.00 C ATOM 70 CG TYR A 16 5.065 -0.049 -1.855 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.554 -1.267 -1.426 1.00 0.00 C ATOM 72 CD2 TYR A 16 5.894 1.053 -1.895 1.00 0.00 C ATOM 73 CE1 TYR A 16 6.931 -1.386 -1.019 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.271 0.933 -1.487 1.00 0.00 C ATOM 75 CZ TYR A 16 7.720 -0.280 -1.070 1.00 0.00 C ATOM 76 OH TYR A 16 9.020 -0.393 -0.686 1.00 0.00 O ATOM 0 H TYR A 16 3.911 -2.168 -3.226 1.00 0.00 H new ATOM 0 HA TYR A 16 2.442 0.228 -4.143 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.256 1.087 -2.068 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.998 -0.605 -1.689 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.905 -2.130 -1.396 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.511 2.005 -2.232 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.327 -2.332 -0.681 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.931 1.788 -1.512 1.00 0.00 H new ATOM 0 HH TYR A 16 9.464 0.476 -0.776 1.00 0.00 H new ATOM 86 N GLN A 17 5.568 -0.445 -4.718 1.00 0.00 N ATOM 87 CA GLN A 17 6.741 -0.029 -5.468 1.00 0.00 C ATOM 88 C GLN A 17 6.544 -0.310 -6.959 1.00 0.00 C ATOM 89 O GLN A 17 7.486 -0.206 -7.743 1.00 0.00 O ATOM 90 CB GLN A 17 8.001 -0.719 -4.942 1.00 0.00 C ATOM 91 CG GLN A 17 9.252 0.096 -5.277 1.00 0.00 C ATOM 92 CD GLN A 17 10.511 -0.586 -4.736 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.721 -1.777 -4.897 1.00 0.00 O ATOM 94 NE2 GLN A 17 11.335 0.234 -4.090 1.00 0.00 N ATOM 0 H GLN A 17 5.628 -1.381 -4.318 1.00 0.00 H new ATOM 0 HA GLN A 17 6.872 1.045 -5.334 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.925 -0.849 -3.862 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.084 -1.715 -5.378 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.334 0.215 -6.357 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.164 1.096 -4.852 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.098 1.221 -3.991 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.204 -0.124 -3.693 1.00 0.00 H new ATOM 103 N GLN A 18 5.314 -0.661 -7.305 1.00 0.00 N ATOM 104 CA GLN A 18 4.983 -0.958 -8.688 1.00 0.00 C ATOM 105 C GLN A 18 4.299 0.246 -9.339 1.00 0.00 C ATOM 106 O GLN A 18 3.845 0.164 -10.480 1.00 0.00 O ATOM 107 CB GLN A 18 4.104 -2.207 -8.786 1.00 0.00 C ATOM 108 CG GLN A 18 4.854 -3.352 -9.468 1.00 0.00 C ATOM 109 CD GLN A 18 4.089 -4.670 -9.325 1.00 0.00 C ATOM 110 OE1 GLN A 18 2.885 -4.701 -9.134 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.854 -5.753 -9.428 1.00 0.00 N ATOM 0 H GLN A 18 4.535 -0.746 -6.652 1.00 0.00 H new ATOM 0 HA GLN A 18 5.908 -1.162 -9.227 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.791 -2.515 -7.788 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.198 -1.976 -9.347 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.995 -3.122 -10.524 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.847 -3.454 -9.029 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.857 -5.656 -9.588 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.438 -6.681 -9.347 1.00 0.00 H new ATOM 120 N HIS A 19 4.245 1.336 -8.587 1.00 0.00 N ATOM 121 CA HIS A 19 3.624 2.554 -9.076 1.00 0.00 C ATOM 122 C HIS A 19 4.701 3.610 -9.335 1.00 0.00 C ATOM 123 O HIS A 19 4.434 4.632 -9.967 1.00 0.00 O ATOM 124 CB HIS A 19 2.539 3.037 -8.112 1.00 0.00 C ATOM 125 CG HIS A 19 1.321 2.148 -8.063 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.261 2.278 -8.943 1.00 0.00 N ATOM 127 CD2 HIS A 19 1.004 1.113 -7.232 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.647 1.361 -8.647 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.184 0.639 -7.584 1.00 0.00 N ATOM 0 H HIS A 19 4.622 1.400 -7.641 1.00 0.00 H new ATOM 0 HA HIS A 19 3.123 2.356 -10.023 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.963 3.110 -7.111 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.231 4.042 -8.402 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.617 0.742 -6.424 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.588 1.210 -9.156 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.671 -0.137 -7.135 1.00 0.00 H new ATOM 137 N GLY A 20 5.894 3.327 -8.835 1.00 0.00 N ATOM 138 CA GLY A 20 7.012 4.241 -9.004 1.00 0.00 C ATOM 139 C GLY A 20 6.579 5.688 -8.761 1.00 0.00 C ATOM 140 O GLY A 20 7.053 6.603 -9.432 1.00 0.00 O ATOM 0 H GLY A 20 6.112 2.478 -8.313 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.811 3.976 -8.312 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.417 4.143 -10.011 1.00 0.00 H new ATOM 144 N ARG A 21 5.683 5.850 -7.798 1.00 0.00 N ATOM 145 CA ARG A 21 5.182 7.170 -7.458 1.00 0.00 C ATOM 146 C ARG A 21 6.079 7.824 -6.405 1.00 0.00 C ATOM 147 O ARG A 21 5.690 8.808 -5.778 1.00 0.00 O ATOM 148 CB ARG A 21 3.750 7.094 -6.922 1.00 0.00 C ATOM 149 CG ARG A 21 2.737 7.453 -8.011 1.00 0.00 C ATOM 150 CD ARG A 21 1.587 8.285 -7.438 1.00 0.00 C ATOM 151 NE ARG A 21 1.527 9.599 -8.114 1.00 0.00 N ATOM 152 CZ ARG A 21 0.436 10.393 -8.130 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.698 10.012 -7.504 1.00 0.00 N ATOM 154 NH2 ARG A 21 0.494 11.549 -8.765 1.00 0.00 N ATOM 0 H ARG A 21 5.292 5.089 -7.243 1.00 0.00 H new ATOM 0 HA ARG A 21 5.187 7.771 -8.368 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.550 6.089 -6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.638 7.774 -6.077 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.234 8.011 -8.805 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.343 6.542 -8.460 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.643 7.756 -7.570 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.727 8.424 -6.366 1.00 0.00 H new ATOM 0 HE ARG A 21 2.363 9.926 -8.599 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.734 9.118 -7.014 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.518 10.618 -7.521 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.355 11.830 -9.234 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.322 12.161 -8.786 1.00 0.00 H new ATOM 167 N ALA A 22 7.262 7.250 -6.243 1.00 0.00 N ATOM 168 CA ALA A 22 8.217 7.764 -5.278 1.00 0.00 C ATOM 169 C ALA A 22 9.587 7.134 -5.535 1.00 0.00 C ATOM 170 O ALA A 22 10.517 7.815 -5.965 1.00 0.00 O ATOM 171 CB ALA A 22 7.708 7.492 -3.861 1.00 0.00 C ATOM 0 H ALA A 22 7.580 6.433 -6.765 1.00 0.00 H new ATOM 0 HA ALA A 22 8.326 8.843 -5.385 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.425 7.878 -3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.747 7.986 -3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.589 6.418 -3.717 1.00 0.00 H new ATOM 177 N LEU A 23 9.668 5.840 -5.263 1.00 0.00 N ATOM 178 CA LEU A 23 10.909 5.110 -5.460 1.00 0.00 C ATOM 179 C LEU A 23 11.119 4.864 -6.956 1.00 0.00 C ATOM 180 O LEU A 23 10.174 4.544 -7.674 1.00 0.00 O ATOM 181 CB LEU A 23 10.918 3.832 -4.620 1.00 0.00 C ATOM 182 CG LEU A 23 10.676 4.013 -3.120 1.00 0.00 C ATOM 183 CD1 LEU A 23 9.378 3.329 -2.687 1.00 0.00 C ATOM 184 CD2 LEU A 23 11.878 3.527 -2.308 1.00 0.00 C ATOM 0 H LEU A 23 8.894 5.278 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 23 11.757 5.699 -5.111 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.156 3.158 -5.012 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.880 3.339 -4.756 1.00 0.00 H new ATOM 0 HG LEU A 23 10.561 5.078 -2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.230 3.473 -1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.539 3.763 -3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.439 2.263 -2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.680 3.667 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.049 2.469 -2.509 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.763 4.098 -2.590 1.00 0.00 H new HETATM 196 N NH2 A 224 12.363 5.024 -7.380 1.00 0.00 N TER 199 NH2 A 224