USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 1 TRP N :NH3+ 179:sc= -0.0448 (180deg=-0.06) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.342 K(o=-0.34,f=-3.3!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-3.4!) USER MOD Single : A 9 HIS : no HD1:sc=-0.00122 X(o=-0.0012,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.508 2.513 -2.114 1.00 0.00 N ATOM 2 CA TRP A 1 2.625 2.362 -0.943 1.00 0.00 C ATOM 3 C TRP A 1 1.238 2.933 -1.256 1.00 0.00 C ATOM 4 O TRP A 1 0.422 3.090 -0.354 1.00 0.00 O ATOM 5 CB TRP A 1 3.213 3.119 0.253 1.00 0.00 C ATOM 6 CG TRP A 1 2.743 4.534 0.384 1.00 0.00 C ATOM 7 CD1 TRP A 1 1.778 4.958 1.227 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.125 5.705 -0.393 1.00 0.00 C ATOM 9 NE1 TRP A 1 1.544 6.301 1.040 1.00 0.00 N ATOM 10 CE2 TRP A 1 2.319 6.806 0.017 1.00 0.00 C ATOM 11 CE3 TRP A 1 4.038 5.934 -1.434 1.00 0.00 C ATOM 12 CZ2 TRP A 1 2.399 8.060 -0.594 1.00 0.00 C ATOM 13 CZ3 TRP A 1 4.149 7.198 -2.031 1.00 0.00 C ATOM 14 CH2 TRP A 1 3.327 8.257 -1.619 1.00 0.00 C ATOM 0 H1 TRP A 1 4.452 2.139 -1.888 1.00 0.00 H new ATOM 0 H2 TRP A 1 3.111 1.987 -2.919 1.00 0.00 H new ATOM 0 H3 TRP A 1 3.586 3.520 -2.363 1.00 0.00 H new ATOM 0 HA TRP A 1 2.540 1.302 -0.704 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.962 2.580 1.167 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.300 3.117 0.170 1.00 0.00 H new ATOM 0 HD1 TRP A 1 1.264 4.334 1.944 1.00 0.00 H new ATOM 0 HE1 TRP A 1 0.883 6.852 1.587 1.00 0.00 H new ATOM 0 HE3 TRP A 1 4.664 5.125 -1.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 1.752 8.865 -0.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 4.874 7.357 -2.815 1.00 0.00 H new ATOM 0 HH2 TRP A 1 3.411 9.223 -2.094 1.00 0.00 H new ATOM 27 N TYR A 2 0.955 3.249 -2.523 1.00 0.00 N ATOM 28 CA TYR A 2 -0.236 4.000 -2.900 1.00 0.00 C ATOM 29 C TYR A 2 -1.606 3.463 -2.485 1.00 0.00 C ATOM 30 O TYR A 2 -2.597 4.187 -2.563 1.00 0.00 O ATOM 31 CB TYR A 2 -0.189 4.435 -4.367 1.00 0.00 C ATOM 32 CG TYR A 2 0.811 5.537 -4.644 1.00 0.00 C ATOM 33 CD1 TYR A 2 1.792 5.366 -5.632 1.00 0.00 C ATOM 34 CD2 TYR A 2 0.760 6.725 -3.910 1.00 0.00 C ATOM 35 CE1 TYR A 2 2.729 6.385 -5.874 1.00 0.00 C ATOM 36 CE2 TYR A 2 1.693 7.747 -4.135 1.00 0.00 C ATOM 37 CZ TYR A 2 2.679 7.582 -5.126 1.00 0.00 C ATOM 38 OH TYR A 2 3.586 8.570 -5.355 1.00 0.00 O ATOM 0 H TYR A 2 1.547 2.990 -3.312 1.00 0.00 H new ATOM 0 HA TYR A 2 -0.163 4.876 -2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 2 0.055 3.571 -4.985 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -1.181 4.772 -4.669 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.827 4.452 -6.206 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.007 6.857 -3.161 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.487 6.253 -6.632 1.00 0.00 H new ATOM 0 HE2 TYR A 2 1.655 8.655 -3.552 1.00 0.00 H new ATOM 0 HH TYR A 2 3.408 9.323 -4.754 1.00 0.00 H new ATOM 48 N HIS A 3 -1.684 2.204 -2.046 1.00 0.00 N ATOM 49 CA HIS A 3 -2.928 1.648 -1.534 1.00 0.00 C ATOM 50 C HIS A 3 -3.217 2.185 -0.132 1.00 0.00 C ATOM 51 O HIS A 3 -4.331 2.038 0.367 1.00 0.00 O ATOM 52 CB HIS A 3 -2.830 0.124 -1.517 1.00 0.00 C ATOM 53 CG HIS A 3 -1.676 -0.390 -0.697 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.325 -0.177 -0.989 1.00 0.00 N ATOM 55 CD2 HIS A 3 -1.783 -1.163 0.423 1.00 0.00 C ATOM 56 CE1 HIS A 3 0.351 -0.818 -0.019 1.00 0.00 C ATOM 57 NE2 HIS A 3 -0.496 -1.418 0.835 1.00 0.00 N ATOM 0 H HIS A 3 -0.897 1.555 -2.037 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.751 1.946 -2.184 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.759 -0.288 -1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.729 -0.238 -2.540 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.694 -1.505 0.891 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.428 -0.847 0.063 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.229 -1.969 1.651 1.00 0.00 H new ATOM 65 N ARG A 4 -2.215 2.808 0.501 1.00 0.00 N ATOM 66 CA ARG A 4 -2.336 3.423 1.814 1.00 0.00 C ATOM 67 C ARG A 4 -2.180 4.943 1.765 1.00 0.00 C ATOM 68 O ARG A 4 -2.255 5.593 2.805 1.00 0.00 O ATOM 69 CB ARG A 4 -1.328 2.816 2.794 1.00 0.00 C ATOM 70 CG ARG A 4 -1.583 1.321 2.990 1.00 0.00 C ATOM 71 CD ARG A 4 -0.615 0.744 4.024 1.00 0.00 C ATOM 72 NE ARG A 4 -0.825 1.346 5.348 1.00 0.00 N ATOM 73 CZ ARG A 4 -1.732 0.926 6.233 1.00 0.00 C ATOM 74 NH1 ARG A 4 -2.527 -0.109 5.968 1.00 0.00 N ATOM 75 NH2 ARG A 4 -1.848 1.549 7.402 1.00 0.00 N ATOM 0 H ARG A 4 -1.281 2.896 0.100 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.346 3.213 2.167 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.315 2.970 2.421 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.395 3.328 3.754 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.611 1.161 3.316 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.465 0.798 2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.749 -0.336 4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.411 0.919 3.701 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.238 2.138 5.608 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.449 -0.596 5.075 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.214 -0.414 6.658 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.246 2.343 7.619 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.539 1.233 8.082 1.00 0.00 H new ATOM 89 N LEU A 5 -1.962 5.522 0.581 1.00 0.00 N ATOM 90 CA LEU A 5 -1.852 6.973 0.457 1.00 0.00 C ATOM 91 C LEU A 5 -3.145 7.628 0.955 1.00 0.00 C ATOM 92 O LEU A 5 -3.114 8.731 1.496 1.00 0.00 O ATOM 93 CB LEU A 5 -1.530 7.318 -1.003 1.00 0.00 C ATOM 94 CG LEU A 5 -1.837 8.779 -1.360 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.840 9.312 -2.383 1.00 0.00 C ATOM 96 CD2 LEU A 5 -3.223 8.888 -1.993 1.00 0.00 C ATOM 0 H LEU A 5 -1.859 5.012 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.043 7.362 1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.475 7.118 -1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.102 6.662 -1.659 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.779 9.354 -0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.080 10.349 -2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.168 9.257 -1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.894 8.712 -3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.429 9.929 -2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.257 8.285 -2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.974 8.528 -1.289 1.00 0.00 H new ATOM 108 N SER A 6 -4.281 6.950 0.778 1.00 0.00 N ATOM 109 CA SER A 6 -5.567 7.474 1.213 1.00 0.00 C ATOM 110 C SER A 6 -5.669 7.495 2.734 1.00 0.00 C ATOM 111 O SER A 6 -6.353 8.347 3.301 1.00 0.00 O ATOM 112 CB SER A 6 -6.678 6.614 0.609 1.00 0.00 C ATOM 113 OG SER A 6 -7.940 7.093 1.025 1.00 0.00 O ATOM 0 H SER A 6 -4.331 6.033 0.334 1.00 0.00 H new ATOM 0 HA SER A 6 -5.669 8.503 0.869 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.613 6.633 -0.479 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.554 5.576 0.918 1.00 0.00 H new ATOM 0 HG SER A 6 -8.646 6.538 0.633 1.00 0.00 H new ATOM 119 N HIS A 7 -4.993 6.567 3.415 1.00 0.00 N ATOM 120 CA HIS A 7 -5.042 6.478 4.867 1.00 0.00 C ATOM 121 C HIS A 7 -4.285 7.634 5.517 1.00 0.00 C ATOM 122 O HIS A 7 -4.591 8.018 6.644 1.00 0.00 O ATOM 123 CB HIS A 7 -4.456 5.139 5.321 1.00 0.00 C ATOM 124 CG HIS A 7 -5.207 3.956 4.768 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.336 3.642 3.414 1.00 0.00 N ATOM 126 CD2 HIS A 7 -5.835 2.999 5.512 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.049 2.504 3.376 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.365 2.097 4.621 1.00 0.00 N ATOM 0 H HIS A 7 -4.401 5.863 2.974 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.084 6.543 5.181 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.413 5.080 5.009 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.466 5.094 6.410 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.902 2.959 6.589 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.330 1.986 2.471 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.904 1.265 4.860 1.00 0.00 H new ATOM 136 N LEU A 8 -3.298 8.195 4.808 1.00 0.00 N ATOM 137 CA LEU A 8 -2.537 9.334 5.300 1.00 0.00 C ATOM 138 C LEU A 8 -3.204 10.644 4.887 1.00 0.00 C ATOM 139 O LEU A 8 -3.335 11.549 5.706 1.00 0.00 O ATOM 140 CB LEU A 8 -1.117 9.283 4.726 1.00 0.00 C ATOM 141 CG LEU A 8 -0.177 8.377 5.525 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.568 6.902 5.443 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.229 8.530 4.950 1.00 0.00 C ATOM 0 H LEU A 8 -3.011 7.870 3.885 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.500 9.287 6.388 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.161 8.932 3.695 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.705 10.292 4.702 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.233 8.677 6.571 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.133 6.307 6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.575 6.770 5.839 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.541 6.576 4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.920 7.893 5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.227 8.237 3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.546 9.569 5.036 1.00 0.00 H new ATOM 155 N HIS A 9 -3.631 10.755 3.626 1.00 0.00 N ATOM 156 CA HIS A 9 -4.206 11.993 3.118 1.00 0.00 C ATOM 157 C HIS A 9 -5.584 12.290 3.701 1.00 0.00 C ATOM 158 O HIS A 9 -5.998 13.445 3.719 1.00 0.00 O ATOM 159 CB HIS A 9 -4.259 11.948 1.588 1.00 0.00 C ATOM 160 CG HIS A 9 -2.933 12.287 0.956 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.729 11.609 1.166 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.726 13.297 0.059 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.829 12.238 0.396 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.395 13.251 -0.280 1.00 0.00 N ATOM 0 H HIS A 9 -3.587 10.000 2.942 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.558 12.809 3.438 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.567 10.953 1.267 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.017 12.647 1.233 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.463 13.994 -0.311 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.214 11.966 0.328 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.920 13.877 -0.931 1.00 0.00 H new