USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 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 Set 1.1: A 23 SER OG : rot -88:sc= 1.26 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.0068 X(o=1.2,f=1.2) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0366 (180deg=-0.31) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.386 F(o=-3.1!,f=-0.39) USER MOD Single : A 27 GLN : amide:sc= -0.0174 K(o=-0.017,f=-0.75) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 29 SER OG : rot -31:sc= 0.608 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -16.323 -3.396 2.895 1.00 0.00 N ATOM 8 CA LYS A 19 -15.732 -4.229 1.854 1.00 0.00 C ATOM 9 C LYS A 19 -15.199 -3.372 0.710 1.00 0.00 C ATOM 10 O LYS A 19 -14.150 -3.667 0.138 1.00 0.00 O ATOM 11 CB LYS A 19 -16.765 -5.228 1.324 1.00 0.00 C ATOM 12 CG LYS A 19 -16.228 -6.150 0.240 1.00 0.00 C ATOM 13 CD LYS A 19 -15.101 -7.030 0.759 1.00 0.00 C ATOM 14 CE LYS A 19 -14.638 -8.022 -0.295 1.00 0.00 C ATOM 15 NZ LYS A 19 -15.719 -8.971 -0.677 1.00 0.00 N ATOM 0 HA LYS A 19 -14.898 -4.778 2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.131 -5.833 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.619 -4.678 0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.036 -6.777 -0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.868 -5.555 -0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.262 -6.405 1.066 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.437 -7.569 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.301 -7.481 -1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.782 -8.580 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.307 -9.783 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.207 -9.304 0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.400 -8.490 -1.299 1.00 0.00 H new ATOM 29 N ALA A 20 -15.929 -2.311 0.383 1.00 0.00 N ATOM 30 CA ALA A 20 -15.532 -1.412 -0.693 1.00 0.00 C ATOM 31 C ALA A 20 -14.466 -0.429 -0.222 1.00 0.00 C ATOM 32 O ALA A 20 -13.886 0.305 -1.023 1.00 0.00 O ATOM 33 CB ALA A 20 -16.744 -0.663 -1.228 1.00 0.00 C ATOM 0 H ALA A 20 -16.799 -2.053 0.848 1.00 0.00 H new ATOM 0 HA ALA A 20 -15.105 -2.012 -1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -16.433 0.005 -2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -17.473 -1.377 -1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -17.195 -0.080 -0.425 1.00 0.00 H new ATOM 39 N ALA A 21 -14.209 -0.423 1.083 1.00 0.00 N ATOM 40 CA ALA A 21 -13.211 0.467 1.663 1.00 0.00 C ATOM 41 C ALA A 21 -12.393 -0.253 2.730 1.00 0.00 C ATOM 42 O ALA A 21 -11.636 0.372 3.474 1.00 0.00 O ATOM 43 CB ALA A 21 -13.883 1.700 2.251 1.00 0.00 C ATOM 0 H ALA A 21 -14.679 -1.026 1.758 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.532 0.781 0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.127 2.356 2.681 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -14.420 2.231 1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.584 1.396 3.028 1.00 0.00 H new ATOM 49 N VAL A 22 -12.550 -1.571 2.796 1.00 0.00 N ATOM 50 CA VAL A 22 -11.831 -2.382 3.771 1.00 0.00 C ATOM 51 C VAL A 22 -10.885 -3.361 3.077 1.00 0.00 C ATOM 52 O VAL A 22 -9.990 -3.928 3.705 1.00 0.00 O ATOM 53 CB VAL A 22 -12.807 -3.167 4.671 1.00 0.00 C ATOM 54 CG1 VAL A 22 -12.061 -3.904 5.774 1.00 0.00 C ATOM 55 CG2 VAL A 22 -13.852 -2.234 5.261 1.00 0.00 C ATOM 0 H VAL A 22 -13.170 -2.101 2.184 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.249 -1.700 4.391 1.00 0.00 H new ATOM 0 HB VAL A 22 -13.314 -3.910 4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.773 -4.449 6.394 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.355 -4.606 5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.520 -3.186 6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -14.533 -2.804 5.893 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.359 -1.466 5.858 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.414 -1.762 4.456 1.00 0.00 H new ATOM 65 N SER A 23 -11.087 -3.550 1.777 1.00 0.00 N ATOM 66 CA SER A 23 -10.253 -4.459 0.999 1.00 0.00 C ATOM 67 C SER A 23 -9.558 -3.720 -0.139 1.00 0.00 C ATOM 68 O SER A 23 -8.829 -4.320 -0.929 1.00 0.00 O ATOM 69 CB SER A 23 -11.100 -5.601 0.434 1.00 0.00 C ATOM 70 OG SER A 23 -12.009 -5.127 -0.543 1.00 0.00 O ATOM 0 H SER A 23 -11.820 -3.086 1.241 1.00 0.00 H new ATOM 0 HA SER A 23 -9.491 -4.870 1.661 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.450 -6.357 -0.006 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.649 -6.085 1.242 1.00 0.00 H new ATOM 0 HG SER A 23 -12.841 -4.846 -0.107 1.00 0.00 H new ATOM 76 N HIS A 24 -9.789 -2.415 -0.214 1.00 0.00 N ATOM 77 CA HIS A 24 -9.189 -1.590 -1.255 1.00 0.00 C ATOM 78 C HIS A 24 -8.058 -0.733 -0.693 1.00 0.00 C ATOM 79 O HIS A 24 -7.307 -0.111 -1.443 1.00 0.00 O ATOM 80 CB HIS A 24 -10.251 -0.701 -1.900 1.00 0.00 C ATOM 81 CG HIS A 24 -11.252 -1.459 -2.718 1.00 0.00 C ATOM 82 ND1 HIS A 24 -11.337 -1.383 -4.090 1.00 0.00 N ATOM 83 CD2 HIS A 24 -12.224 -2.322 -2.330 1.00 0.00 C ATOM 84 CE1 HIS A 24 -12.336 -2.185 -4.485 1.00 0.00 C ATOM 85 NE2 HIS A 24 -12.907 -2.778 -3.455 1.00 0.00 N ATOM 0 H HIS A 24 -10.388 -1.905 0.435 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.769 -2.252 -2.012 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.775 -0.150 -1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.759 0.036 -2.535 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.435 -2.610 -1.311 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.634 -2.327 -5.513 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.687 -3.435 -3.477 1.00 0.00 H new ATOM 93 N TRP A 25 -7.944 -0.705 0.632 1.00 0.00 N ATOM 94 CA TRP A 25 -6.902 0.076 1.292 1.00 0.00 C ATOM 95 C TRP A 25 -5.572 -0.667 1.260 1.00 0.00 C ATOM 96 O TRP A 25 -4.524 -0.110 1.590 1.00 0.00 O ATOM 97 CB TRP A 25 -7.301 0.391 2.740 1.00 0.00 C ATOM 98 CG TRP A 25 -7.446 -0.816 3.627 1.00 0.00 C ATOM 99 CD1 TRP A 25 -7.407 -2.135 3.261 1.00 0.00 C ATOM 100 CD2 TRP A 25 -7.661 -0.801 5.040 1.00 0.00 C ATOM 101 NE1 TRP A 25 -7.579 -2.935 4.366 1.00 0.00 N ATOM 102 CE2 TRP A 25 -7.739 -2.139 5.468 1.00 0.00 C ATOM 103 CE3 TRP A 25 -7.792 0.219 5.985 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -7.945 -2.481 6.803 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -7.997 -0.122 7.306 1.00 0.00 C ATOM 106 CH2 TRP A 25 -8.070 -1.462 7.706 1.00 0.00 C ATOM 0 H TRP A 25 -8.559 -1.213 1.268 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.786 1.015 0.751 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.553 1.056 3.173 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -8.245 0.936 2.732 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.262 -2.494 2.253 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -7.586 -3.955 4.365 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -7.734 1.255 5.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -8.004 -3.514 7.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -8.103 0.659 8.045 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -8.228 -1.695 8.749 1.00 0.00 H new ATOM 117 N GLN A 26 -5.632 -1.930 0.860 1.00 0.00 N ATOM 118 CA GLN A 26 -4.448 -2.773 0.776 1.00 0.00 C ATOM 119 C GLN A 26 -3.827 -2.678 -0.616 1.00 0.00 C ATOM 120 O GLN A 26 -2.685 -3.085 -0.828 1.00 0.00 O ATOM 121 CB GLN A 26 -4.817 -4.222 1.116 1.00 0.00 C ATOM 122 CG GLN A 26 -3.738 -5.241 0.781 1.00 0.00 C ATOM 123 CD GLN A 26 -4.040 -6.010 -0.489 1.00 0.00 C ATOM 124 OE1 GLN A 26 -4.770 -5.381 -1.405 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -3.626 -7.159 -0.647 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.497 -2.396 0.586 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.709 -2.426 1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.042 -4.286 2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.729 -4.487 0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.781 -4.730 0.674 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.634 -5.941 1.610 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.069 -7.605 0.082 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.840 -7.665 -1.506 1.00 0.00 H new ATOM 134 N GLN A 27 -4.586 -2.122 -1.558 1.00 0.00 N ATOM 135 CA GLN A 27 -4.113 -1.963 -2.928 1.00 0.00 C ATOM 136 C GLN A 27 -2.904 -1.032 -2.977 1.00 0.00 C ATOM 137 O GLN A 27 -2.278 -0.862 -4.022 1.00 0.00 O ATOM 138 CB GLN A 27 -5.229 -1.411 -3.817 1.00 0.00 C ATOM 139 CG GLN A 27 -6.509 -2.231 -3.770 1.00 0.00 C ATOM 140 CD GLN A 27 -6.297 -3.671 -4.195 1.00 0.00 C ATOM 141 OE1 GLN A 27 -5.421 -3.968 -5.008 1.00 0.00 O ATOM 142 NE2 GLN A 27 -7.101 -4.574 -3.647 1.00 0.00 N ATOM 0 H GLN A 27 -5.531 -1.775 -1.396 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.815 -2.943 -3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.452 -0.388 -3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.873 -1.367 -4.846 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.912 -2.211 -2.757 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.254 -1.771 -4.419 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.813 -4.283 -2.977 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.006 -5.559 -3.895 1.00 0.00 H new ATOM 151 N GLN A 28 -2.590 -0.427 -1.836 1.00 0.00 N ATOM 152 CA GLN A 28 -1.456 0.482 -1.735 1.00 0.00 C ATOM 153 C GLN A 28 -0.513 0.044 -0.620 1.00 0.00 C ATOM 154 O GLN A 28 0.562 0.617 -0.442 1.00 0.00 O ATOM 155 CB GLN A 28 -1.944 1.910 -1.476 1.00 0.00 C ATOM 156 CG GLN A 28 -2.838 2.034 -0.253 1.00 0.00 C ATOM 157 CD GLN A 28 -3.300 3.459 -0.010 1.00 0.00 C ATOM 158 OE1 GLN A 28 -3.439 4.248 -0.945 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.545 3.794 1.252 1.00 0.00 N ATOM 0 H GLN A 28 -3.108 -0.551 -0.966 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.912 0.458 -2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.080 2.564 -1.352 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.489 2.264 -2.351 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.709 1.390 -0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.299 1.676 0.624 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.416 3.108 1.996 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.862 4.737 1.477 1.00 0.00 H new ATOM 168 N SER A 29 -0.924 -0.976 0.128 1.00 0.00 N ATOM 169 CA SER A 29 -0.118 -1.491 1.229 1.00 0.00 C ATOM 170 C SER A 29 0.496 -2.846 0.883 1.00 0.00 C ATOM 171 O SER A 29 1.293 -3.387 1.650 1.00 0.00 O ATOM 172 CB SER A 29 -0.969 -1.616 2.492 1.00 0.00 C ATOM 173 OG SER A 29 -0.207 -2.124 3.573 1.00 0.00 O ATOM 0 H SER A 29 -1.810 -1.462 -0.009 1.00 0.00 H new ATOM 0 HA SER A 29 0.693 -0.785 1.407 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.377 -0.641 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.816 -2.274 2.300 1.00 0.00 H new ATOM 0 HG SER A 29 0.482 -2.731 3.231 1.00 0.00 H new ATOM 179 N TYR A 30 0.123 -3.391 -0.270 1.00 0.00 N ATOM 180 CA TYR A 30 0.641 -4.685 -0.701 1.00 0.00 C ATOM 181 C TYR A 30 1.850 -4.510 -1.614 1.00 0.00 C ATOM 182 O TYR A 30 2.510 -5.483 -1.982 1.00 0.00 O ATOM 183 CB TYR A 30 -0.452 -5.486 -1.418 1.00 0.00 C ATOM 184 CG TYR A 30 -0.581 -5.172 -2.894 1.00 0.00 C ATOM 185 CD1 TYR A 30 -1.051 -3.939 -3.327 1.00 0.00 C ATOM 186 CD2 TYR A 30 -0.231 -6.114 -3.854 1.00 0.00 C ATOM 187 CE1 TYR A 30 -1.169 -3.653 -4.674 1.00 0.00 C ATOM 188 CE2 TYR A 30 -0.345 -5.836 -5.202 1.00 0.00 C ATOM 189 CZ TYR A 30 -0.815 -4.604 -5.608 1.00 0.00 C ATOM 190 OH TYR A 30 -0.930 -4.324 -6.949 1.00 0.00 O ATOM 0 H TYR A 30 -0.533 -2.959 -0.921 1.00 0.00 H new ATOM 0 HA TYR A 30 0.957 -5.236 0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.244 -6.550 -1.301 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.408 -5.292 -0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.329 -3.191 -2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.136 -7.080 -3.541 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.537 -2.689 -4.994 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.068 -6.579 -5.935 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.638 -5.100 -7.471 1.00 0.00 H new ATOM 200 N LEU A 31 2.136 -3.263 -1.975 1.00 0.00 N ATOM 201 CA LEU A 31 3.264 -2.960 -2.847 1.00 0.00 C ATOM 202 C LEU A 31 4.480 -2.511 -2.040 1.00 0.00 C ATOM 203 O LEU A 31 5.569 -2.336 -2.587 1.00 0.00 O ATOM 204 CB LEU A 31 2.874 -1.886 -3.868 1.00 0.00 C ATOM 205 CG LEU A 31 2.106 -0.687 -3.301 1.00 0.00 C ATOM 206 CD1 LEU A 31 3.037 0.239 -2.534 1.00 0.00 C ATOM 207 CD2 LEU A 31 1.405 0.069 -4.421 1.00 0.00 C ATOM 0 H LEU A 31 1.602 -2.447 -1.677 1.00 0.00 H new ATOM 0 HA LEU A 31 3.533 -3.872 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.781 -1.520 -4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.266 -2.351 -4.644 1.00 0.00 H new ATOM 0 HG LEU A 31 1.353 -1.060 -2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.469 1.082 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.494 -0.307 -1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.816 0.606 -3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.864 0.918 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.145 0.427 -5.137 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.704 -0.596 -4.926 1.00 0.00 H new ATOM 219 N ASP A 32 4.285 -2.328 -0.738 1.00 0.00 N ATOM 220 CA ASP A 32 5.365 -1.904 0.146 1.00 0.00 C ATOM 221 C ASP A 32 5.613 -2.941 1.236 1.00 0.00 C ATOM 222 O ASP A 32 6.537 -2.804 2.038 1.00 0.00 O ATOM 223 CB ASP A 32 5.041 -0.549 0.779 1.00 0.00 C ATOM 224 CG ASP A 32 3.767 -0.582 1.599 1.00 0.00 C ATOM 225 OD1 ASP A 32 3.813 -1.064 2.750 1.00 0.00 O ATOM 226 OD2 ASP A 32 2.724 -0.122 1.091 1.00 0.00 O ATOM 0 H ASP A 32 3.389 -2.467 -0.271 1.00 0.00 H new ATOM 0 HA ASP A 32 6.270 -1.806 -0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.871 -0.241 1.415 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.945 0.201 -0.006 1.00 0.00 H new