USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 19 LYS NZ :NH3+ 166:sc= -0.0345 (180deg=-0.266) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.661 K(o=-0.66,f=0.0069) USER MOD Single : A 26 GLN : amide:sc= -2.43! K(o=-2.4!,f=-0.94) USER MOD Single : A 27 GLN : amide:sc= -5.19! K(o=-5.2!,f=-2.7) USER MOD Single : A 28 GLN : amide:sc= -3.19 X(o=-3.2,f=-3.1!) USER MOD Single : A 29 SER OG : rot -24:sc= 0.703 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -16.275 3.178 -0.833 1.00 0.00 N ATOM 8 CA LYS A 19 -15.872 2.214 -1.852 1.00 0.00 C ATOM 9 C LYS A 19 -14.478 2.540 -2.379 1.00 0.00 C ATOM 10 O LYS A 19 -13.668 1.643 -2.610 1.00 0.00 O ATOM 11 CB LYS A 19 -16.882 2.207 -3.003 1.00 0.00 C ATOM 12 CG LYS A 19 -16.574 1.183 -4.087 1.00 0.00 C ATOM 13 CD LYS A 19 -16.707 -0.243 -3.571 1.00 0.00 C ATOM 14 CE LYS A 19 -18.150 -0.587 -3.231 1.00 0.00 C ATOM 15 NZ LYS A 19 -19.032 -0.533 -4.430 1.00 0.00 N ATOM 0 HA LYS A 19 -15.847 1.224 -1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.875 2.008 -2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.913 3.200 -3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.251 1.330 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.562 1.342 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.335 -0.938 -4.323 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.085 -0.369 -2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.192 -1.585 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.520 0.107 -2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.939 -0.995 -4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.202 0.459 -4.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.572 -1.025 -5.222 1.00 0.00 H new ATOM 29 N ALA A 20 -14.207 3.827 -2.565 1.00 0.00 N ATOM 30 CA ALA A 20 -12.911 4.273 -3.061 1.00 0.00 C ATOM 31 C ALA A 20 -11.868 4.254 -1.949 1.00 0.00 C ATOM 32 O ALA A 20 -10.675 4.422 -2.201 1.00 0.00 O ATOM 33 CB ALA A 20 -13.025 5.666 -3.659 1.00 0.00 C ATOM 0 H ALA A 20 -14.869 4.581 -2.379 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.588 3.583 -3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.049 5.986 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -13.735 5.650 -4.486 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.372 6.362 -2.896 1.00 0.00 H new ATOM 39 N ALA A 21 -12.328 4.049 -0.718 1.00 0.00 N ATOM 40 CA ALA A 21 -11.440 4.008 0.436 1.00 0.00 C ATOM 41 C ALA A 21 -11.740 2.798 1.314 1.00 0.00 C ATOM 42 O ALA A 21 -11.227 2.684 2.428 1.00 0.00 O ATOM 43 CB ALA A 21 -11.564 5.292 1.242 1.00 0.00 C ATOM 0 H ALA A 21 -13.313 3.909 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.416 3.917 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.895 5.248 2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -11.295 6.142 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.591 5.407 1.587 1.00 0.00 H new ATOM 49 N VAL A 22 -12.573 1.897 0.804 1.00 0.00 N ATOM 50 CA VAL A 22 -12.944 0.694 1.539 1.00 0.00 C ATOM 51 C VAL A 22 -12.476 -0.559 0.805 1.00 0.00 C ATOM 52 O VAL A 22 -12.459 -1.653 1.368 1.00 0.00 O ATOM 53 CB VAL A 22 -14.470 0.620 1.755 1.00 0.00 C ATOM 54 CG1 VAL A 22 -14.827 -0.516 2.701 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.997 1.946 2.283 1.00 0.00 C ATOM 0 H VAL A 22 -13.004 1.978 -0.117 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.452 0.745 2.511 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.943 0.420 0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -15.908 -0.549 2.838 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -14.486 -1.461 2.279 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -14.344 -0.353 3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.075 1.877 2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -14.515 2.176 3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.779 2.736 1.565 1.00 0.00 H new ATOM 65 N SER A 23 -12.097 -0.390 -0.457 1.00 0.00 N ATOM 66 CA SER A 23 -11.622 -1.505 -1.268 1.00 0.00 C ATOM 67 C SER A 23 -10.341 -1.133 -2.008 1.00 0.00 C ATOM 68 O SER A 23 -9.842 -1.901 -2.830 1.00 0.00 O ATOM 69 CB SER A 23 -12.700 -1.930 -2.266 1.00 0.00 C ATOM 70 OG SER A 23 -13.863 -2.386 -1.597 1.00 0.00 O ATOM 0 H SER A 23 -12.109 0.508 -0.940 1.00 0.00 H new ATOM 0 HA SER A 23 -11.404 -2.341 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.954 -1.089 -2.912 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.313 -2.720 -2.909 1.00 0.00 H new ATOM 0 HG SER A 23 -14.538 -2.650 -2.257 1.00 0.00 H new ATOM 76 N HIS A 24 -9.814 0.050 -1.707 1.00 0.00 N ATOM 77 CA HIS A 24 -8.587 0.524 -2.337 1.00 0.00 C ATOM 78 C HIS A 24 -7.458 0.628 -1.318 1.00 0.00 C ATOM 79 O HIS A 24 -6.392 1.169 -1.612 1.00 0.00 O ATOM 80 CB HIS A 24 -8.821 1.881 -3.002 1.00 0.00 C ATOM 81 CG HIS A 24 -9.698 1.809 -4.213 1.00 0.00 C ATOM 82 ND1 HIS A 24 -9.264 2.074 -5.493 1.00 0.00 N ATOM 83 CD2 HIS A 24 -11.013 1.491 -4.323 1.00 0.00 C ATOM 84 CE1 HIS A 24 -10.305 1.914 -6.321 1.00 0.00 C ATOM 85 NE2 HIS A 24 -11.390 1.559 -5.661 1.00 0.00 N ATOM 0 H HIS A 24 -10.218 0.698 -1.031 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.296 -0.199 -3.100 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.271 2.559 -2.277 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.859 2.309 -3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.664 1.227 -3.502 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.261 2.057 -7.391 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.314 1.373 -6.050 1.00 0.00 H new ATOM 93 N TRP A 25 -7.700 0.109 -0.118 1.00 0.00 N ATOM 94 CA TRP A 25 -6.699 0.137 0.944 1.00 0.00 C ATOM 95 C TRP A 25 -5.950 -1.190 1.029 1.00 0.00 C ATOM 96 O TRP A 25 -5.119 -1.389 1.916 1.00 0.00 O ATOM 97 CB TRP A 25 -7.350 0.466 2.295 1.00 0.00 C ATOM 98 CG TRP A 25 -8.549 -0.375 2.628 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.936 -1.546 2.039 1.00 0.00 C ATOM 100 CD2 TRP A 25 -9.518 -0.098 3.642 1.00 0.00 C ATOM 101 NE1 TRP A 25 -10.089 -2.008 2.623 1.00 0.00 N ATOM 102 CE2 TRP A 25 -10.465 -1.138 3.612 1.00 0.00 C ATOM 103 CE3 TRP A 25 -9.675 0.931 4.573 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -11.555 -1.177 4.479 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -10.755 0.891 5.432 1.00 0.00 C ATOM 106 CH2 TRP A 25 -11.683 -0.156 5.381 1.00 0.00 C ATOM 0 H TRP A 25 -8.580 -0.336 0.143 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.980 0.920 0.702 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.606 0.344 3.082 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.646 1.515 2.296 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.411 -2.036 1.232 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.585 -2.860 2.363 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.965 1.743 4.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -12.272 -1.983 4.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -10.886 1.681 6.156 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.517 -0.158 6.067 1.00 0.00 H new ATOM 117 N GLN A 26 -6.250 -2.095 0.102 1.00 0.00 N ATOM 118 CA GLN A 26 -5.601 -3.403 0.069 1.00 0.00 C ATOM 119 C GLN A 26 -4.473 -3.422 -0.955 1.00 0.00 C ATOM 120 O GLN A 26 -3.389 -3.942 -0.689 1.00 0.00 O ATOM 121 CB GLN A 26 -6.621 -4.492 -0.266 1.00 0.00 C ATOM 122 CG GLN A 26 -7.709 -4.644 0.780 1.00 0.00 C ATOM 123 CD GLN A 26 -9.071 -4.893 0.165 1.00 0.00 C ATOM 124 OE1 GLN A 26 -9.484 -6.038 -0.020 1.00 0.00 O ATOM 125 NE2 GLN A 26 -9.771 -3.815 -0.164 1.00 0.00 N ATOM 0 H GLN A 26 -6.938 -1.947 -0.636 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.180 -3.597 1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.081 -4.264 -1.227 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.101 -5.443 -0.379 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.457 -5.470 1.445 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.749 -3.743 1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.388 -2.886 0.008 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.693 -3.916 -0.589 1.00 0.00 H new ATOM 134 N GLN A 27 -4.737 -2.853 -2.126 1.00 0.00 N ATOM 135 CA GLN A 27 -3.742 -2.803 -3.193 1.00 0.00 C ATOM 136 C GLN A 27 -2.762 -1.652 -2.978 1.00 0.00 C ATOM 137 O GLN A 27 -2.130 -1.179 -3.923 1.00 0.00 O ATOM 138 CB GLN A 27 -4.422 -2.681 -4.564 1.00 0.00 C ATOM 139 CG GLN A 27 -5.424 -1.537 -4.678 1.00 0.00 C ATOM 140 CD GLN A 27 -4.766 -0.170 -4.707 1.00 0.00 C ATOM 141 OE1 GLN A 27 -4.391 0.328 -5.767 1.00 0.00 O ATOM 142 NE2 GLN A 27 -4.630 0.447 -3.539 1.00 0.00 N ATOM 0 H GLN A 27 -5.630 -2.420 -2.361 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.179 -3.736 -3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.653 -2.550 -5.325 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.934 -3.618 -4.785 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.015 -1.668 -5.584 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.116 -1.583 -3.837 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.955 -0.003 -2.683 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.200 1.371 -3.497 1.00 0.00 H new ATOM 151 N GLN A 28 -2.633 -1.214 -1.730 1.00 0.00 N ATOM 152 CA GLN A 28 -1.729 -0.121 -1.393 1.00 0.00 C ATOM 153 C GLN A 28 -1.052 -0.366 -0.048 1.00 0.00 C ATOM 154 O GLN A 28 -0.025 0.239 0.259 1.00 0.00 O ATOM 155 CB GLN A 28 -2.491 1.208 -1.364 1.00 0.00 C ATOM 156 CG GLN A 28 -3.588 1.267 -0.311 1.00 0.00 C ATOM 157 CD GLN A 28 -3.057 1.595 1.072 1.00 0.00 C ATOM 158 OE1 GLN A 28 -2.049 2.288 1.214 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.734 1.099 2.101 1.00 0.00 N ATOM 0 H GLN A 28 -3.143 -1.599 -0.935 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.957 -0.072 -2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.784 2.017 -1.183 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.933 1.384 -2.345 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.323 2.018 -0.600 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.106 0.309 -0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.564 0.529 1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.424 1.288 3.054 1.00 0.00 H new ATOM 168 N SER A 29 -1.634 -1.256 0.750 1.00 0.00 N ATOM 169 CA SER A 29 -1.092 -1.575 2.066 1.00 0.00 C ATOM 170 C SER A 29 -0.139 -2.765 2.002 1.00 0.00 C ATOM 171 O SER A 29 0.478 -3.128 3.004 1.00 0.00 O ATOM 172 CB SER A 29 -2.226 -1.871 3.049 1.00 0.00 C ATOM 173 OG SER A 29 -1.720 -2.167 4.339 1.00 0.00 O ATOM 0 H SER A 29 -2.482 -1.769 0.508 1.00 0.00 H new ATOM 0 HA SER A 29 -0.531 -0.707 2.413 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.895 -1.012 3.106 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.816 -2.712 2.685 1.00 0.00 H new ATOM 0 HG SER A 29 -0.797 -2.488 4.263 1.00 0.00 H new ATOM 179 N TYR A 30 -0.021 -3.372 0.825 1.00 0.00 N ATOM 180 CA TYR A 30 0.859 -4.523 0.650 1.00 0.00 C ATOM 181 C TYR A 30 2.196 -4.102 0.049 1.00 0.00 C ATOM 182 O TYR A 30 3.105 -4.920 -0.102 1.00 0.00 O ATOM 183 CB TYR A 30 0.190 -5.581 -0.234 1.00 0.00 C ATOM 184 CG TYR A 30 0.246 -5.276 -1.715 1.00 0.00 C ATOM 185 CD1 TYR A 30 -0.478 -4.222 -2.259 1.00 0.00 C ATOM 186 CD2 TYR A 30 1.024 -6.047 -2.570 1.00 0.00 C ATOM 187 CE1 TYR A 30 -0.427 -3.946 -3.612 1.00 0.00 C ATOM 188 CE2 TYR A 30 1.081 -5.776 -3.923 1.00 0.00 C ATOM 189 CZ TYR A 30 0.354 -4.726 -4.440 1.00 0.00 C ATOM 190 OH TYR A 30 0.406 -4.455 -5.788 1.00 0.00 O ATOM 0 H TYR A 30 -0.521 -3.088 -0.018 1.00 0.00 H new ATOM 0 HA TYR A 30 1.047 -4.955 1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.668 -6.544 -0.054 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.853 -5.682 0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.090 -3.609 -1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.594 -6.872 -2.170 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.996 -3.123 -4.020 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.693 -6.384 -4.573 1.00 0.00 H new ATOM 0 HH TYR A 30 1.002 -5.097 -6.228 1.00 0.00 H new ATOM 200 N LEU A 31 2.310 -2.822 -0.293 1.00 0.00 N ATOM 201 CA LEU A 31 3.538 -2.293 -0.875 1.00 0.00 C ATOM 202 C LEU A 31 4.534 -1.904 0.212 1.00 0.00 C ATOM 203 O LEU A 31 5.685 -1.573 -0.076 1.00 0.00 O ATOM 204 CB LEU A 31 3.229 -1.080 -1.756 1.00 0.00 C ATOM 205 CG LEU A 31 2.360 -1.367 -2.982 1.00 0.00 C ATOM 206 CD1 LEU A 31 2.065 -0.081 -3.737 1.00 0.00 C ATOM 207 CD2 LEU A 31 3.040 -2.377 -3.896 1.00 0.00 C ATOM 0 H LEU A 31 1.567 -2.133 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 31 3.985 -3.076 -1.488 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.731 -0.326 -1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.171 -0.646 -2.092 1.00 0.00 H new ATOM 0 HG LEU A 31 1.416 -1.793 -2.642 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.446 -0.303 -4.606 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.536 0.612 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.001 0.372 -4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.407 -2.568 -4.762 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.999 -1.979 -4.228 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.202 -3.308 -3.353 1.00 0.00 H new ATOM 219 N ASP A 32 4.082 -1.947 1.460 1.00 0.00 N ATOM 220 CA ASP A 32 4.931 -1.599 2.594 1.00 0.00 C ATOM 221 C ASP A 32 5.223 -2.827 3.452 1.00 0.00 C ATOM 222 O ASP A 32 5.682 -2.707 4.588 1.00 0.00 O ATOM 223 CB ASP A 32 4.263 -0.515 3.445 1.00 0.00 C ATOM 224 CG ASP A 32 3.985 0.749 2.655 1.00 0.00 C ATOM 225 OD1 ASP A 32 4.888 1.606 2.569 1.00 0.00 O ATOM 226 OD2 ASP A 32 2.862 0.883 2.125 1.00 0.00 O ATOM 0 H ASP A 32 3.132 -2.219 1.713 1.00 0.00 H new ATOM 0 HA ASP A 32 5.875 -1.216 2.205 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.327 -0.900 3.851 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.904 -0.276 4.294 1.00 0.00 H new