USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 0 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 7 HIS : no HD1:sc= -1.04! C(o=-1!,f=-2!) USER MOD Single : A 9 GLN : amide:sc= -0.135 K(o=-0.13,f=-1.6) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0279 X(o=-0.028,f=-0.18) USER MOD Single : A 14 GLN : amide:sc= -0.199 K(o=-0.2,f=-1.2) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N HIS A 7 0.821 10.558 0.465 1.00 0.00 N ATOM 59 CA HIS A 7 -0.430 9.928 0.977 1.00 0.00 C ATOM 60 C HIS A 7 -0.254 8.506 1.658 1.00 0.00 C ATOM 61 O HIS A 7 -0.829 7.435 1.312 1.00 0.00 O ATOM 62 CB HIS A 7 -1.509 9.938 -0.229 1.00 0.00 C ATOM 63 CG HIS A 7 -0.942 10.584 -1.497 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.648 11.999 -1.235 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.642 10.319 -2.820 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.169 12.380 -2.432 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.136 11.463 -3.432 1.00 0.00 N ATOM 0 HA HIS A 7 -0.790 10.523 1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.817 8.916 -0.449 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.401 10.479 0.086 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.780 9.365 -3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.180 13.389 -2.594 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.181 11.582 -4.394 1.00 0.00 H new ATOM 68 N PRO A 8 0.643 8.705 2.664 1.00 0.00 N ATOM 69 CA PRO A 8 0.956 7.450 3.529 1.00 0.00 C ATOM 70 C PRO A 8 -0.097 6.445 4.190 1.00 0.00 C ATOM 71 O PRO A 8 0.282 5.264 4.484 1.00 0.00 O ATOM 72 CB PRO A 8 2.001 8.039 4.555 1.00 0.00 C ATOM 73 CG PRO A 8 1.950 9.609 4.662 1.00 0.00 C ATOM 74 CD PRO A 8 1.430 9.879 3.211 1.00 0.00 C ATOM 0 HA PRO A 8 1.234 6.675 2.815 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.816 7.608 5.539 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.004 7.734 4.257 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.270 9.965 5.436 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.923 10.058 4.861 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.801 10.769 3.211 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.276 10.086 2.555 1.00 0.00 H new ATOM 75 N GLN A 9 -1.318 6.924 4.426 1.00 0.00 N ATOM 76 CA GLN A 9 -2.602 6.309 4.879 1.00 0.00 C ATOM 77 C GLN A 9 -3.359 5.380 3.817 1.00 0.00 C ATOM 78 O GLN A 9 -3.894 4.303 4.247 1.00 0.00 O ATOM 79 CB GLN A 9 -3.711 7.383 5.237 1.00 0.00 C ATOM 80 CG GLN A 9 -4.547 7.178 6.590 1.00 0.00 C ATOM 81 CD GLN A 9 -5.558 6.030 6.723 1.00 0.00 C ATOM 82 OE1 GLN A 9 -5.867 5.359 5.724 1.00 0.00 O ATOM 83 NE2 GLN A 9 -6.132 5.721 7.861 1.00 0.00 N ATOM 0 H GLN A 9 -1.469 7.923 4.283 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.243 5.726 5.727 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.227 8.359 5.288 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.419 7.421 4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.825 7.064 7.399 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.089 8.105 6.775 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.906 6.247 8.705 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.804 4.955 7.902 1.00 0.00 H new ATOM 84 N SER A 10 -3.288 5.706 2.533 1.00 0.00 N ATOM 85 CA SER A 10 -3.877 5.163 1.278 1.00 0.00 C ATOM 86 C SER A 10 -3.220 3.785 0.814 1.00 0.00 C ATOM 87 O SER A 10 -4.001 2.826 0.496 1.00 0.00 O ATOM 88 CB SER A 10 -3.922 6.104 0.009 1.00 0.00 C ATOM 89 OG SER A 10 -5.073 5.974 -0.867 1.00 0.00 O ATOM 0 H SER A 10 -2.708 6.509 2.289 1.00 0.00 H new ATOM 0 HA SER A 10 -4.907 5.035 1.610 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.872 7.138 0.352 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.024 5.920 -0.581 1.00 0.00 H new ATOM 0 HG SER A 10 -4.990 6.605 -1.612 1.00 0.00 H new ATOM 90 N TRP A 11 -1.899 3.694 0.817 1.00 0.00 N ATOM 91 CA TRP A 11 -0.917 2.611 0.522 1.00 0.00 C ATOM 92 C TRP A 11 -1.203 1.442 1.569 1.00 0.00 C ATOM 93 O TRP A 11 -0.984 0.242 1.183 1.00 0.00 O ATOM 94 CB TRP A 11 0.551 3.032 0.882 1.00 0.00 C ATOM 95 CG TRP A 11 1.506 4.333 0.906 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.289 5.440 0.040 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.623 4.637 1.673 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.293 6.409 0.161 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.085 5.901 1.210 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.286 3.991 2.761 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.194 6.558 1.815 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.397 4.664 3.351 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.827 5.911 2.873 1.00 0.00 C ATOM 0 H TRP A 11 -1.377 4.532 1.074 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.012 2.356 -0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.632 2.683 1.911 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.132 2.346 0.266 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.448 5.524 -0.633 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.419 7.267 -0.376 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.958 3.028 3.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.532 7.523 1.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.916 4.206 4.180 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.677 6.385 3.341 1.00 0.00 H new ATOM 104 N VAL A 12 -1.517 1.768 2.815 1.00 0.00 N ATOM 105 CA VAL A 12 -1.567 1.029 4.113 1.00 0.00 C ATOM 106 C VAL A 12 -2.642 -0.119 3.809 1.00 0.00 C ATOM 107 O VAL A 12 -2.428 -1.292 4.261 1.00 0.00 O ATOM 108 CB VAL A 12 -2.143 1.691 5.443 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.344 0.945 6.114 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.161 1.886 6.634 1.00 0.00 C ATOM 0 H VAL A 12 -1.797 2.734 2.988 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.522 0.827 4.347 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.423 2.645 4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.653 1.484 7.009 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.178 0.896 5.414 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.038 -0.065 6.386 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.689 2.346 7.469 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.767 0.918 6.943 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.338 2.531 6.325 1.00 0.00 H new ATOM 111 N HIS A 13 -3.764 0.250 3.212 1.00 0.00 N ATOM 112 CA HIS A 13 -4.991 -0.428 2.714 1.00 0.00 C ATOM 113 C HIS A 13 -4.786 -1.451 1.505 1.00 0.00 C ATOM 114 O HIS A 13 -5.392 -2.572 1.558 1.00 0.00 O ATOM 115 CB HIS A 13 -6.094 0.714 2.359 1.00 0.00 C ATOM 116 CG HIS A 13 -7.390 0.040 1.877 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.861 -0.886 2.916 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.211 -0.090 0.775 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.880 -1.482 2.273 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.172 -1.069 1.013 1.00 0.00 N ATOM 0 H HIS A 13 -3.867 1.246 3.019 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.337 -1.077 3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.295 1.327 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.709 1.380 1.587 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.121 0.483 -0.136 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.451 -2.268 2.746 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.913 -1.396 0.393 1.00 0.00 H new ATOM 121 N GLN A 14 -4.100 -1.034 0.452 1.00 0.00 N ATOM 122 CA GLN A 14 -3.454 -1.684 -0.721 1.00 0.00 C ATOM 123 C GLN A 14 -2.251 -2.691 -0.416 1.00 0.00 C ATOM 124 O GLN A 14 -1.941 -3.544 -1.311 1.00 0.00 O ATOM 125 CB GLN A 14 -2.780 -0.588 -1.646 1.00 0.00 C ATOM 126 CG GLN A 14 -1.638 -0.997 -2.664 1.00 0.00 C ATOM 127 CD GLN A 14 -1.984 -1.625 -4.024 1.00 0.00 C ATOM 128 OE1 GLN A 14 -1.524 -2.736 -4.330 1.00 0.00 O ATOM 129 NE2 GLN A 14 -2.753 -1.023 -4.900 1.00 0.00 N ATOM 0 H GLN A 14 -3.946 -0.029 0.374 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.283 -2.239 -1.161 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.576 -0.120 -2.225 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.369 0.180 -0.990 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.052 -0.100 -2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.982 -1.697 -2.146 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.151 -0.108 -4.686 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.953 -1.470 -5.795 1.00 0.00 H new ATOM 130 N ILE A 15 -1.684 -2.623 0.779 1.00 0.00 N ATOM 131 CA ILE A 15 -0.585 -3.334 1.492 1.00 0.00 C ATOM 132 C ILE A 15 -1.179 -4.701 2.065 1.00 0.00 C ATOM 133 O ILE A 15 -0.507 -5.772 1.868 1.00 0.00 O ATOM 134 CB ILE A 15 0.306 -2.750 2.698 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.503 -1.813 2.262 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.892 -3.827 3.668 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.938 -2.138 2.738 1.00 0.00 C ATOM 0 H ILE A 15 -2.056 -1.920 1.417 1.00 0.00 H new ATOM 0 HA ILE A 15 0.136 -3.313 0.675 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.442 -2.155 3.222 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.518 -1.789 1.172 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.268 -0.804 2.600 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.477 -3.336 4.446 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.076 -4.387 4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.532 -4.510 3.109 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.629 -1.392 2.345 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.972 -2.126 3.827 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.226 -3.125 2.377 1.00 0.00 H new ATOM 138 N ALA A 16 -2.284 -4.662 2.796 1.00 0.00 N ATOM 139 CA ALA A 16 -3.283 -5.656 3.276 1.00 0.00 C ATOM 140 C ALA A 16 -4.085 -6.438 2.135 1.00 0.00 C ATOM 141 O ALA A 16 -4.237 -7.698 2.254 1.00 0.00 O ATOM 142 CB ALA A 16 -4.387 -4.802 3.999 1.00 0.00 C ATOM 0 H ALA A 16 -2.569 -3.746 3.144 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.738 -6.394 3.865 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.164 -5.463 4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.938 -4.251 4.825 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.826 -4.100 3.290 1.00 0.00 H new ATOM 143 N LEU A 17 -4.662 -5.713 1.186 1.00 0.00 N ATOM 144 CA LEU A 17 -5.594 -5.956 0.044 1.00 0.00 C ATOM 145 C LEU A 17 -4.815 -6.839 -1.037 1.00 0.00 C ATOM 146 O LEU A 17 -5.436 -7.817 -1.571 1.00 0.00 O ATOM 147 CB LEU A 17 -6.327 -4.645 -0.556 1.00 0.00 C ATOM 148 CG LEU A 17 -6.959 -4.418 -1.997 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.200 -5.719 -2.778 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.275 -3.606 -1.993 1.00 0.00 C ATOM 0 H LEU A 17 -4.446 -4.716 1.190 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.457 -6.508 0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.140 -4.438 0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.598 -3.842 -0.442 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.190 -3.833 -2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.632 -5.485 -3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.253 -6.240 -2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.886 -6.357 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.639 -3.497 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.023 -4.128 -1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.093 -2.620 -1.566 1.00 0.00 H new ATOM 151 N ARG A 18 -3.526 -6.593 -1.218 1.00 0.00 N ATOM 152 CA ARG A 18 -2.377 -7.329 -1.819 1.00 0.00 C ATOM 153 C ARG A 18 -2.057 -8.667 -0.993 1.00 0.00 C ATOM 154 O ARG A 18 -1.627 -9.678 -1.640 1.00 0.00 O ATOM 155 CB ARG A 18 -1.031 -6.518 -2.148 1.00 0.00 C ATOM 156 CG ARG A 18 -0.684 -6.053 -3.603 1.00 0.00 C ATOM 157 CD ARG A 18 0.839 -6.044 -3.897 1.00 0.00 C ATOM 158 NE ARG A 18 1.185 -6.100 -5.352 1.00 0.00 N ATOM 159 CZ ARG A 18 1.301 -5.097 -6.218 1.00 0.00 C ATOM 160 NH1 ARG A 18 1.210 -3.834 -5.906 1.00 0.00 N ATOM 161 NH2 ARG A 18 1.519 -5.393 -7.457 1.00 0.00 N ATOM 0 H ARG A 18 -3.179 -5.694 -0.884 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.751 -7.560 -2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.041 -5.624 -1.525 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.200 -7.135 -1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.181 -6.711 -4.316 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.084 -5.051 -3.762 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.275 -5.143 -3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.300 -6.894 -3.393 1.00 0.00 H new ATOM 0 HE ARG A 18 1.355 -7.032 -5.730 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.038 -3.559 -4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.311 -3.122 -6.629 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.596 -6.369 -7.742 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.614 -4.650 -8.150 1.00 0.00 H new ATOM 162 N MET A 19 -2.186 -8.628 0.323 1.00 0.00 N ATOM 163 CA MET A 19 -2.060 -9.623 1.427 1.00 0.00 C ATOM 164 C MET A 19 -3.321 -10.608 1.429 1.00 0.00 C ATOM 165 O MET A 19 -3.134 -11.806 1.846 1.00 0.00 O ATOM 166 CB MET A 19 -1.706 -8.881 2.781 1.00 0.00 C ATOM 167 CG MET A 19 -0.269 -8.918 3.413 1.00 0.00 C ATOM 168 SD MET A 19 0.577 -10.506 3.339 1.00 0.00 S ATOM 169 CE MET A 19 2.313 -10.048 3.423 1.00 0.00 C ATOM 0 H MET A 19 -2.429 -7.728 0.737 1.00 0.00 H new ATOM 0 HA MET A 19 -1.217 -10.298 1.277 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.955 -7.830 2.635 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.389 -9.269 3.537 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.349 -8.174 2.909 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.344 -8.615 4.457 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.929 -10.947 3.385 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.560 -9.403 2.580 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.504 -9.516 4.355 1.00 0.00 H new