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= -1.41! C(o=-1.4!,f=-2.6!) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -2.77! C(o=-2.8!,f=-2.8!) USER MOD Single : A 14 GLN : amide:sc= -0.314 X(o=-0.31,f=-0.0029) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N HIS A 7 1.050 10.393 0.421 1.00 0.00 N ATOM 59 CA HIS A 7 -0.105 9.864 1.199 1.00 0.00 C ATOM 60 C HIS A 7 0.039 8.384 1.739 1.00 0.00 C ATOM 61 O HIS A 7 -0.653 7.397 1.359 1.00 0.00 O ATOM 62 CB HIS A 7 -1.429 10.087 0.293 1.00 0.00 C ATOM 63 CG HIS A 7 -1.062 10.228 -1.191 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.455 11.541 -1.438 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.017 9.506 -2.371 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.086 11.410 -2.724 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.385 10.251 -3.364 1.00 0.00 N ATOM 0 HA HIS A 7 -0.167 10.423 2.133 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.110 9.246 0.425 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.957 10.980 0.627 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.414 8.510 -2.503 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.435 12.206 -3.235 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -0.194 9.990 -4.332 1.00 0.00 H new ATOM 68 N PRO A 8 1.044 8.429 2.656 1.00 0.00 N ATOM 69 CA PRO A 8 1.267 7.087 3.416 1.00 0.00 C ATOM 70 C PRO A 8 0.148 6.125 4.036 1.00 0.00 C ATOM 71 O PRO A 8 0.408 4.883 4.158 1.00 0.00 O ATOM 72 CB PRO A 8 2.389 7.498 4.442 1.00 0.00 C ATOM 73 CG PRO A 8 3.121 8.843 4.084 1.00 0.00 C ATOM 74 CD PRO A 8 2.031 9.458 3.158 1.00 0.00 C ATOM 0 HA PRO A 8 1.451 6.349 2.635 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.945 7.591 5.433 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.127 6.698 4.497 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.329 9.458 4.960 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.071 8.685 3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.494 10.235 3.702 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.513 9.939 2.307 1.00 0.00 H new ATOM 75 N GLN A 9 -1.042 6.666 4.276 1.00 0.00 N ATOM 76 CA GLN A 9 -2.384 6.169 4.689 1.00 0.00 C ATOM 77 C GLN A 9 -3.265 5.417 3.588 1.00 0.00 C ATOM 78 O GLN A 9 -4.094 4.530 4.014 1.00 0.00 O ATOM 79 CB GLN A 9 -3.322 7.375 5.116 1.00 0.00 C ATOM 80 CG GLN A 9 -4.705 7.047 5.823 1.00 0.00 C ATOM 81 CD GLN A 9 -4.746 6.120 7.050 1.00 0.00 C ATOM 82 OE1 GLN A 9 -3.687 5.699 7.542 1.00 0.00 O ATOM 83 NE2 GLN A 9 -5.870 5.752 7.617 1.00 0.00 N ATOM 0 H GLN A 9 -1.111 7.677 4.164 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.111 5.466 5.476 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.751 8.017 5.787 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.538 7.960 4.222 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.149 7.997 6.121 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.359 6.612 5.067 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.761 6.077 7.242 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.853 5.141 8.433 1.00 0.00 H new ATOM 84 N SER A 10 -3.206 5.813 2.324 1.00 0.00 N ATOM 85 CA SER A 10 -3.872 5.383 1.058 1.00 0.00 C ATOM 86 C SER A 10 -3.349 3.983 0.496 1.00 0.00 C ATOM 87 O SER A 10 -4.212 3.106 0.159 1.00 0.00 O ATOM 88 CB SER A 10 -3.875 6.391 -0.159 1.00 0.00 C ATOM 89 OG SER A 10 -4.657 6.021 -1.326 1.00 0.00 O ATOM 0 H SER A 10 -2.577 6.586 2.106 1.00 0.00 H new ATOM 0 HA SER A 10 -4.897 5.318 1.423 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.239 7.353 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.843 6.539 -0.477 1.00 0.00 H new ATOM 0 HG SER A 10 -4.581 6.722 -2.007 1.00 0.00 H new ATOM 90 N TRP A 11 -2.044 3.767 0.505 1.00 0.00 N ATOM 91 CA TRP A 11 -1.155 2.603 0.236 1.00 0.00 C ATOM 92 C TRP A 11 -1.465 1.523 1.369 1.00 0.00 C ATOM 93 O TRP A 11 -1.342 0.289 1.063 1.00 0.00 O ATOM 94 CB TRP A 11 0.353 2.956 0.502 1.00 0.00 C ATOM 95 CG TRP A 11 1.381 4.199 0.409 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.161 5.298 -0.468 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.557 4.467 1.096 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.214 6.221 -0.433 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.048 5.696 0.575 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.251 3.823 2.165 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.225 6.310 1.091 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.467 4.416 2.619 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.922 5.631 2.086 1.00 0.00 C ATOM 0 H TRP A 11 -1.451 4.560 0.750 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.318 2.283 -0.793 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.467 2.656 1.544 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.863 2.206 -0.103 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.284 5.408 -1.089 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.345 7.062 -0.996 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.869 2.918 2.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.564 7.267 0.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.046 3.922 3.385 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.843 6.053 2.460 1.00 0.00 H new ATOM 104 N VAL A 12 -1.698 1.960 2.599 1.00 0.00 N ATOM 105 CA VAL A 12 -1.719 1.326 3.951 1.00 0.00 C ATOM 106 C VAL A 12 -2.865 0.220 3.791 1.00 0.00 C ATOM 107 O VAL A 12 -2.690 -0.921 4.331 1.00 0.00 O ATOM 108 CB VAL A 12 -2.192 2.117 5.252 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.410 1.510 6.023 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.146 2.322 6.386 1.00 0.00 C ATOM 0 H VAL A 12 -1.919 2.950 2.708 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.674 1.086 4.149 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.429 3.054 4.747 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.640 2.132 6.888 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.276 1.472 5.363 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.164 0.502 6.357 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.603 2.874 7.207 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.805 1.351 6.746 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.296 2.884 6.000 1.00 0.00 H new ATOM 111 N HIS A 13 -3.991 0.605 3.207 1.00 0.00 N ATOM 112 CA HIS A 13 -5.185 -0.109 2.671 1.00 0.00 C ATOM 113 C HIS A 13 -4.842 -1.251 1.600 1.00 0.00 C ATOM 114 O HIS A 13 -4.925 -2.467 2.007 1.00 0.00 O ATOM 115 CB HIS A 13 -6.248 0.998 2.150 1.00 0.00 C ATOM 116 CG HIS A 13 -7.596 0.347 1.818 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.914 -0.662 2.837 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.664 0.434 0.947 1.00 0.00 C ATOM 119 CE1 HIS A 13 -9.154 -1.016 2.458 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.677 -0.432 1.349 1.00 0.00 N ATOM 0 H HIS A 13 -4.127 1.606 3.066 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.644 -0.683 3.476 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.387 1.763 2.914 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.854 1.499 1.266 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.707 1.079 0.082 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.719 -1.745 3.020 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.588 -0.589 0.917 1.00 0.00 H new ATOM 121 N GLN A 14 -4.344 -0.914 0.421 1.00 0.00 N ATOM 122 CA GLN A 14 -3.725 -1.651 -0.724 1.00 0.00 C ATOM 123 C GLN A 14 -2.546 -2.668 -0.361 1.00 0.00 C ATOM 124 O GLN A 14 -2.092 -3.426 -1.281 1.00 0.00 O ATOM 125 CB GLN A 14 -3.011 -0.629 -1.701 1.00 0.00 C ATOM 126 CG GLN A 14 -3.196 -0.771 -3.267 1.00 0.00 C ATOM 127 CD GLN A 14 -2.453 -1.864 -4.053 1.00 0.00 C ATOM 128 OE1 GLN A 14 -1.524 -1.551 -4.817 1.00 0.00 O ATOM 129 NE2 GLN A 14 -2.761 -3.135 -3.964 1.00 0.00 N ATOM 0 H GLN A 14 -4.360 0.077 0.181 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.572 -2.200 -1.135 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.345 0.371 -1.424 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.942 -0.677 -1.495 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.261 -0.912 -3.452 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.919 0.186 -3.710 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.517 -3.435 -3.348 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.245 -3.824 -4.510 1.00 0.00 H new ATOM 130 N ILE A 15 -2.008 -2.580 0.849 1.00 0.00 N ATOM 131 CA ILE A 15 -0.909 -3.245 1.605 1.00 0.00 C ATOM 132 C ILE A 15 -1.497 -4.591 2.235 1.00 0.00 C ATOM 133 O ILE A 15 -0.863 -5.679 2.025 1.00 0.00 O ATOM 134 CB ILE A 15 -0.039 -2.592 2.790 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.154 -1.667 2.322 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.548 -3.606 3.825 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.533 -1.793 3.009 1.00 0.00 C ATOM 0 H ILE A 15 -2.420 -1.885 1.471 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.178 -3.258 0.797 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.804 -1.983 3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.303 -1.842 1.256 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.828 -0.633 2.433 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.117 -3.065 4.581 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.266 -4.150 4.303 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.203 -4.310 3.313 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.229 -1.083 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.430 -1.579 4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.914 -2.806 2.878 1.00 0.00 H new ATOM 138 N ALA A 16 -2.676 -4.531 2.834 1.00 0.00 N ATOM 139 CA ALA A 16 -3.735 -5.501 3.231 1.00 0.00 C ATOM 140 C ALA A 16 -4.396 -6.346 2.044 1.00 0.00 C ATOM 141 O ALA A 16 -4.433 -7.615 2.148 1.00 0.00 O ATOM 142 CB ALA A 16 -4.913 -4.610 3.769 1.00 0.00 C ATOM 0 H ALA A 16 -2.991 -3.604 3.119 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.270 -6.210 3.916 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.738 -5.249 4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.565 -4.021 4.618 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.254 -3.941 2.979 1.00 0.00 H new ATOM 143 N LEU A 17 -4.852 -5.673 0.994 1.00 0.00 N ATOM 144 CA LEU A 17 -5.484 -5.999 -0.313 1.00 0.00 C ATOM 145 C LEU A 17 -4.426 -6.778 -1.221 1.00 0.00 C ATOM 146 O LEU A 17 -4.857 -7.761 -1.919 1.00 0.00 O ATOM 147 CB LEU A 17 -6.217 -4.748 -1.052 1.00 0.00 C ATOM 148 CG LEU A 17 -6.660 -3.337 -0.450 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.057 -2.314 -1.525 1.00 0.00 C ATOM 150 CD2 LEU A 17 -7.798 -3.417 0.593 1.00 0.00 C ATOM 0 H LEU A 17 -4.772 -4.657 1.044 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.328 -6.662 -0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.566 -4.500 -1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.130 -5.170 -1.472 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.756 -2.998 0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.347 -1.378 -1.047 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.210 -2.136 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.896 -2.701 -2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.036 -2.415 0.950 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.682 -3.858 0.133 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.479 -4.035 1.433 1.00 0.00 H new ATOM 151 N ARG A 18 -3.145 -6.457 -1.111 1.00 0.00 N ATOM 152 CA ARG A 18 -1.865 -7.120 -1.506 1.00 0.00 C ATOM 153 C ARG A 18 -1.630 -8.465 -0.666 1.00 0.00 C ATOM 154 O ARG A 18 -1.055 -9.442 -1.251 1.00 0.00 O ATOM 155 CB ARG A 18 -0.521 -6.245 -1.580 1.00 0.00 C ATOM 156 CG ARG A 18 0.744 -6.766 -2.349 1.00 0.00 C ATOM 157 CD ARG A 18 1.808 -5.670 -2.611 1.00 0.00 C ATOM 158 NE ARG A 18 2.980 -6.144 -3.414 1.00 0.00 N ATOM 159 CZ ARG A 18 3.125 -6.172 -4.735 1.00 0.00 C ATOM 160 NH1 ARG A 18 2.242 -5.732 -5.589 1.00 0.00 N ATOM 161 NH2 ARG A 18 4.223 -6.661 -5.210 1.00 0.00 N ATOM 0 H ARG A 18 -2.921 -5.568 -0.664 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.046 -7.332 -2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.789 -5.285 -2.021 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.212 -6.049 -0.553 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.200 -7.573 -1.776 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.430 -7.190 -3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.337 -4.836 -3.131 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.165 -5.288 -1.655 1.00 0.00 H new ATOM 0 HE ARG A 18 3.773 -6.492 -2.875 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.365 -5.331 -5.255 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.428 -5.789 -6.590 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.943 -7.009 -4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.370 -6.699 -6.219 1.00 0.00 H new ATOM 162 N MET A 19 -1.979 -8.472 0.611 1.00 0.00 N ATOM 163 CA MET A 19 -1.892 -9.452 1.731 1.00 0.00 C ATOM 164 C MET A 19 -2.993 -10.598 1.542 1.00 0.00 C ATOM 165 O MET A 19 -2.681 -11.786 1.895 1.00 0.00 O ATOM 166 CB MET A 19 -1.868 -8.685 3.116 1.00 0.00 C ATOM 167 CG MET A 19 -0.564 -8.532 3.978 1.00 0.00 C ATOM 168 SD MET A 19 0.501 -9.981 4.069 1.00 0.00 S ATOM 169 CE MET A 19 -0.276 -10.969 5.353 1.00 0.00 C ATOM 0 H MET A 19 -2.420 -7.626 0.971 1.00 0.00 H new ATOM 0 HA MET A 19 -0.950 -10.000 1.724 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.231 -7.676 2.919 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.607 -9.171 3.753 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.018 -7.703 3.575 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.854 -8.255 4.992 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.292 -11.888 5.498 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.296 -10.404 6.285 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.295 -11.215 5.056 1.00 0.00 H new