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+ -165:sc= -0.0645 (180deg=-0.0776) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.485 K(o=0.48,f=-2.6!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.164 K(o=-0.16,f=-1.1) USER MOD Single : A 9 HIS : no HD1:sc= -0.926 X(o=-0.93,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.402 0.338 -0.895 1.00 0.00 N ATOM 2 CA TRP A 1 2.589 0.853 0.224 1.00 0.00 C ATOM 3 C TRP A 1 1.547 1.861 -0.264 1.00 0.00 C ATOM 4 O TRP A 1 0.662 2.233 0.504 1.00 0.00 O ATOM 5 CB TRP A 1 3.486 1.524 1.272 1.00 0.00 C ATOM 6 CG TRP A 1 4.108 2.823 0.862 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.311 2.978 0.267 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.538 4.166 0.946 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.534 4.315 0.005 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.469 5.096 0.403 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.324 4.692 1.431 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.214 6.472 0.351 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.054 6.068 1.378 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.993 6.958 0.841 1.00 0.00 C ATOM 0 H1 TRP A 1 3.916 -0.513 -0.588 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.781 0.098 -1.694 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.083 1.065 -1.193 1.00 0.00 H new ATOM 0 HA TRP A 1 2.073 0.004 0.672 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.896 1.694 2.173 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.283 0.830 1.539 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.995 2.176 0.032 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.382 4.680 -0.429 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.587 4.023 1.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.947 7.150 -0.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.114 6.444 1.754 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.777 8.016 0.804 1.00 0.00 H new ATOM 27 N TYR A 2 1.629 2.306 -1.523 1.00 0.00 N ATOM 28 CA TYR A 2 0.780 3.376 -2.032 1.00 0.00 C ATOM 29 C TYR A 2 -0.736 3.181 -1.968 1.00 0.00 C ATOM 30 O TYR A 2 -1.488 4.130 -2.191 1.00 0.00 O ATOM 31 CB TYR A 2 1.255 3.876 -3.399 1.00 0.00 C ATOM 32 CG TYR A 2 2.463 4.784 -3.332 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.722 4.308 -3.728 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.324 6.106 -2.873 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.848 5.147 -3.660 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.441 6.952 -2.812 1.00 0.00 C ATOM 37 CZ TYR A 2 4.709 6.473 -3.201 1.00 0.00 C ATOM 38 OH TYR A 2 5.798 7.290 -3.135 1.00 0.00 O ATOM 0 H TYR A 2 2.284 1.933 -2.210 1.00 0.00 H new ATOM 0 HA TYR A 2 0.925 4.164 -1.293 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.492 3.017 -4.027 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.438 4.410 -3.884 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.826 3.294 -4.086 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.355 6.471 -2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.818 4.777 -3.959 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.330 7.970 -2.467 1.00 0.00 H new ATOM 0 HH TYR A 2 5.527 8.170 -2.799 1.00 0.00 H new ATOM 48 N HIS A 3 -1.200 1.967 -1.665 1.00 0.00 N ATOM 49 CA HIS A 3 -2.625 1.708 -1.504 1.00 0.00 C ATOM 50 C HIS A 3 -3.130 2.305 -0.189 1.00 0.00 C ATOM 51 O HIS A 3 -4.331 2.487 -0.016 1.00 0.00 O ATOM 52 CB HIS A 3 -2.875 0.200 -1.535 1.00 0.00 C ATOM 53 CG HIS A 3 -2.055 -0.575 -0.536 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.668 -0.755 -0.593 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.551 -1.244 0.547 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.366 -1.530 0.462 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.476 -1.839 1.160 1.00 0.00 N ATOM 0 H HIS A 3 -0.606 1.149 -1.527 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.169 2.178 -2.323 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.932 0.013 -1.346 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.659 -0.174 -2.536 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.584 -1.295 0.859 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.630 -1.860 0.716 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.512 -2.416 2.000 1.00 0.00 H new ATOM 65 N ARG A 4 -2.207 2.615 0.733 1.00 0.00 N ATOM 66 CA ARG A 4 -2.520 3.255 2.005 1.00 0.00 C ATOM 67 C ARG A 4 -2.423 4.776 1.916 1.00 0.00 C ATOM 68 O ARG A 4 -2.656 5.464 2.906 1.00 0.00 O ATOM 69 CB ARG A 4 -1.598 2.723 3.106 1.00 0.00 C ATOM 70 CG ARG A 4 -1.778 1.214 3.289 1.00 0.00 C ATOM 71 CD ARG A 4 -0.895 0.732 4.441 1.00 0.00 C ATOM 72 NE ARG A 4 -1.057 -0.711 4.652 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.052 -1.594 4.737 1.00 0.00 C ATOM 74 NH1 ARG A 4 1.216 -1.200 4.639 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.317 -2.884 4.920 1.00 0.00 N ATOM 0 H ARG A 4 -1.213 2.423 0.609 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.552 3.009 2.253 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.560 2.941 2.854 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.812 3.235 4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.823 0.984 3.497 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.513 0.691 2.370 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.149 0.958 4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.154 1.269 5.353 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.008 -1.070 4.741 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.434 -0.214 4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.969 -1.884 4.706 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.284 -3.200 4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.446 -3.557 4.985 1.00 0.00 H new ATOM 89 N LEU A 5 -2.079 5.316 0.743 1.00 0.00 N ATOM 90 CA LEU A 5 -1.908 6.755 0.575 1.00 0.00 C ATOM 91 C LEU A 5 -3.192 7.502 0.924 1.00 0.00 C ATOM 92 O LEU A 5 -3.144 8.611 1.448 1.00 0.00 O ATOM 93 CB LEU A 5 -1.495 7.027 -0.874 1.00 0.00 C ATOM 94 CG LEU A 5 -1.296 8.517 -1.157 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.012 9.020 -0.509 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.208 8.734 -2.664 1.00 0.00 C ATOM 0 H LEU A 5 -1.914 4.773 -0.104 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.133 7.114 1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.570 6.493 -1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.257 6.632 -1.546 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.141 9.067 -0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.111 10.082 -0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.066 8.870 0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.838 8.468 -0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.066 9.795 -2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.365 8.170 -3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.130 8.392 -3.135 1.00 0.00 H new ATOM 108 N SER A 6 -4.347 6.893 0.634 1.00 0.00 N ATOM 109 CA SER A 6 -5.638 7.504 0.912 1.00 0.00 C ATOM 110 C SER A 6 -5.855 7.677 2.417 1.00 0.00 C ATOM 111 O SER A 6 -6.603 8.560 2.834 1.00 0.00 O ATOM 112 CB SER A 6 -6.740 6.631 0.306 1.00 0.00 C ATOM 113 OG SER A 6 -8.013 7.170 0.598 1.00 0.00 O ATOM 0 H SER A 6 -4.407 5.970 0.204 1.00 0.00 H new ATOM 0 HA SER A 6 -5.667 8.497 0.463 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.606 6.563 -0.774 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.668 5.618 0.701 1.00 0.00 H new ATOM 0 HG SER A 6 -8.707 6.602 0.203 1.00 0.00 H new ATOM 119 N HIS A 7 -5.205 6.850 3.240 1.00 0.00 N ATOM 120 CA HIS A 7 -5.340 6.935 4.686 1.00 0.00 C ATOM 121 C HIS A 7 -4.507 8.091 5.236 1.00 0.00 C ATOM 122 O HIS A 7 -4.916 8.744 6.192 1.00 0.00 O ATOM 123 CB HIS A 7 -4.910 5.612 5.319 1.00 0.00 C ATOM 124 CG HIS A 7 -5.737 4.447 4.844 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.752 3.945 3.539 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.570 3.698 5.623 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.611 2.912 3.567 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.116 2.739 4.801 1.00 0.00 N ATOM 0 H HIS A 7 -4.578 6.112 2.921 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.384 7.125 4.935 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.861 5.427 5.087 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.988 5.690 6.403 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.763 3.832 6.677 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.862 2.302 2.712 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.786 2.022 5.079 1.00 0.00 H new ATOM 136 N LEU A 8 -3.343 8.352 4.631 1.00 0.00 N ATOM 137 CA LEU A 8 -2.484 9.447 5.058 1.00 0.00 C ATOM 138 C LEU A 8 -3.132 10.775 4.680 1.00 0.00 C ATOM 139 O LEU A 8 -3.186 11.691 5.500 1.00 0.00 O ATOM 140 CB LEU A 8 -1.120 9.342 4.367 1.00 0.00 C ATOM 141 CG LEU A 8 -0.160 8.372 5.054 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.588 6.919 4.885 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.219 8.556 4.424 1.00 0.00 C ATOM 0 H LEU A 8 -2.979 7.815 3.844 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.348 9.393 6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.268 9.024 3.335 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.662 10.331 4.333 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.153 8.589 6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.126 6.268 5.391 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.578 6.778 5.319 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.618 6.670 3.824 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.928 7.875 4.895 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.163 8.341 3.357 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.551 9.584 4.570 1.00 0.00 H new ATOM 155 N HIS A 9 -3.629 10.882 3.446 1.00 0.00 N ATOM 156 CA HIS A 9 -4.264 12.103 2.977 1.00 0.00 C ATOM 157 C HIS A 9 -5.639 12.317 3.605 1.00 0.00 C ATOM 158 O HIS A 9 -6.191 13.413 3.502 1.00 0.00 O ATOM 159 CB HIS A 9 -4.330 12.085 1.447 1.00 0.00 C ATOM 160 CG HIS A 9 -2.983 12.351 0.827 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.809 11.642 1.102 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.716 13.304 -0.114 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.862 12.204 0.335 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.375 13.201 -0.406 1.00 0.00 N ATOM 0 H HIS A 9 -3.601 10.132 2.756 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.659 12.952 3.294 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.701 11.117 1.110 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.043 12.836 1.105 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.419 14.002 -0.545 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.173 11.896 0.316 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.860 13.780 -1.069 1.00 0.00 H new