USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 61 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 GLY N :NH3+ -106:sc= 0.0709 (180deg=0) USER MOD Single : A 2 TYR OH : rot -6:sc= -3.15! USER MOD Single : A 6 THR OG1 : rot 103:sc= 0.332 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.58 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.517 -1.684 3.679 1.00 0.00 N ATOM 2 CA GLY A 1 -7.240 -0.535 2.770 1.00 0.00 C ATOM 3 C GLY A 1 -5.868 -0.719 2.117 1.00 0.00 C ATOM 4 O GLY A 1 -4.998 -1.376 2.652 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.223 -2.310 3.242 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.638 -2.215 3.845 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.884 -1.329 4.585 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.013 -0.469 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.265 0.400 3.330 1.00 0.00 H new ATOM 10 N TYR A 2 -5.670 -0.141 0.964 1.00 0.00 N ATOM 11 CA TYR A 2 -4.355 -0.281 0.277 1.00 0.00 C ATOM 12 C TYR A 2 -3.300 0.536 1.022 1.00 0.00 C ATOM 13 O TYR A 2 -3.612 1.357 1.860 1.00 0.00 O ATOM 14 CB TYR A 2 -4.475 0.230 -1.159 1.00 0.00 C ATOM 15 CG TYR A 2 -3.138 0.115 -1.850 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.723 -1.118 -2.372 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.318 1.241 -1.974 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.485 -1.221 -3.017 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.080 1.138 -2.618 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.663 -0.093 -3.140 1.00 0.00 C ATOM 21 OH TYR A 2 0.556 -0.195 -3.777 1.00 0.00 O ATOM 0 H TYR A 2 -6.361 0.422 0.468 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.060 -1.330 0.267 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.226 -0.346 -1.699 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.808 1.268 -1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.357 -1.987 -2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.640 2.190 -1.573 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -1.163 -2.170 -3.420 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.446 2.007 -2.713 1.00 0.00 H new ATOM 0 HH TYR A 2 0.733 -1.134 -3.996 1.00 0.00 H new ATOM 31 N ASP A 3 -2.051 0.320 0.717 1.00 0.00 N ATOM 32 CA ASP A 3 -0.973 1.084 1.402 1.00 0.00 C ATOM 33 C ASP A 3 -0.067 1.728 0.344 1.00 0.00 C ATOM 34 O ASP A 3 0.622 1.033 -0.373 1.00 0.00 O ATOM 35 CB ASP A 3 -0.147 0.131 2.269 1.00 0.00 C ATOM 36 CG ASP A 3 0.071 0.754 3.648 1.00 0.00 C ATOM 37 OD1 ASP A 3 -0.877 1.306 4.184 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.181 0.671 4.145 1.00 0.00 O ATOM 0 H ASP A 3 -1.730 -0.354 0.022 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.411 1.858 2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.661 -0.825 2.368 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.813 -0.070 1.793 1.00 0.00 H new ATOM 43 N PRO A 4 -0.098 3.034 0.270 1.00 0.00 N ATOM 44 CA PRO A 4 0.715 3.785 -0.703 1.00 0.00 C ATOM 45 C PRO A 4 2.170 3.883 -0.233 1.00 0.00 C ATOM 46 O PRO A 4 3.090 3.807 -1.023 1.00 0.00 O ATOM 47 CB PRO A 4 0.053 5.164 -0.734 1.00 0.00 C ATOM 48 CG PRO A 4 -0.718 5.309 0.599 1.00 0.00 C ATOM 49 CD PRO A 4 -0.939 3.883 1.137 1.00 0.00 C ATOM 0 HA PRO A 4 0.751 3.313 -1.685 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.800 5.951 -0.838 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.623 5.251 -1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.151 5.908 1.311 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.670 5.816 0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.642 3.802 2.183 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.988 3.594 1.080 1.00 0.00 H new ATOM 57 N GLU A 5 2.389 4.043 1.044 1.00 0.00 N ATOM 58 CA GLU A 5 3.787 4.136 1.550 1.00 0.00 C ATOM 59 C GLU A 5 4.517 2.831 1.231 1.00 0.00 C ATOM 60 O GLU A 5 5.618 2.831 0.717 1.00 0.00 O ATOM 61 CB GLU A 5 3.776 4.362 3.063 1.00 0.00 C ATOM 62 CG GLU A 5 5.213 4.516 3.567 1.00 0.00 C ATOM 63 CD GLU A 5 5.407 5.914 4.160 1.00 0.00 C ATOM 64 OE1 GLU A 5 4.521 6.736 3.994 1.00 0.00 O ATOM 65 OE2 GLU A 5 6.440 6.139 4.770 1.00 0.00 O ATOM 0 H GLU A 5 1.662 4.113 1.756 1.00 0.00 H new ATOM 0 HA GLU A 5 4.296 4.972 1.071 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.197 5.254 3.304 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.292 3.523 3.563 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.427 3.758 4.321 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.914 4.358 2.748 1.00 0.00 H new ATOM 72 N THR A 6 3.905 1.717 1.525 1.00 0.00 N ATOM 73 CA THR A 6 4.551 0.408 1.231 1.00 0.00 C ATOM 74 C THR A 6 4.345 0.074 -0.246 1.00 0.00 C ATOM 75 O THR A 6 5.285 -0.029 -1.010 1.00 0.00 O ATOM 76 CB THR A 6 3.908 -0.680 2.095 1.00 0.00 C ATOM 77 OG1 THR A 6 3.998 -0.311 3.464 1.00 0.00 O ATOM 78 CG2 THR A 6 4.636 -2.006 1.872 1.00 0.00 C ATOM 0 H THR A 6 2.983 1.657 1.957 1.00 0.00 H new ATOM 0 HA THR A 6 5.617 0.462 1.452 1.00 0.00 H new ATOM 0 HB THR A 6 2.860 -0.793 1.818 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.129 0.022 3.771 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.178 -2.780 2.487 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.565 -2.288 0.821 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.685 -1.896 2.148 1.00 0.00 H new ATOM 86 N GLY A 7 3.116 -0.087 -0.653 1.00 0.00 N ATOM 87 CA GLY A 7 2.832 -0.406 -2.081 1.00 0.00 C ATOM 88 C GLY A 7 1.948 -1.653 -2.173 1.00 0.00 C ATOM 89 O GLY A 7 1.924 -2.332 -3.180 1.00 0.00 O ATOM 0 H GLY A 7 2.293 -0.011 -0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.335 0.438 -2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.766 -0.572 -2.618 1.00 0.00 H new ATOM 93 N THR A 8 1.219 -1.964 -1.132 1.00 0.00 N ATOM 94 CA THR A 8 0.343 -3.170 -1.173 1.00 0.00 C ATOM 95 C THR A 8 -0.735 -3.070 -0.096 1.00 0.00 C ATOM 96 O THR A 8 -0.721 -2.185 0.737 1.00 0.00 O ATOM 97 CB THR A 8 1.181 -4.429 -0.931 1.00 0.00 C ATOM 98 OG1 THR A 8 0.320 -5.506 -0.585 1.00 0.00 O ATOM 99 CG2 THR A 8 2.179 -4.181 0.206 1.00 0.00 C ATOM 0 H THR A 8 1.193 -1.437 -0.259 1.00 0.00 H new ATOM 0 HA THR A 8 -0.129 -3.228 -2.154 1.00 0.00 H new ATOM 0 HB THR A 8 1.732 -4.677 -1.838 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.853 -6.314 -0.431 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.772 -5.081 0.373 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.839 -3.356 -0.063 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.637 -3.930 1.118 1.00 0.00 H new ATOM 107 N TRP A 9 -1.671 -3.977 -0.110 1.00 0.00 N ATOM 108 CA TRP A 9 -2.758 -3.960 0.901 1.00 0.00 C ATOM 109 C TRP A 9 -2.185 -4.304 2.276 1.00 0.00 C ATOM 110 O TRP A 9 -2.518 -3.689 3.270 1.00 0.00 O ATOM 111 CB TRP A 9 -3.805 -5.005 0.516 1.00 0.00 C ATOM 112 CG TRP A 9 -4.094 -4.913 -0.949 1.00 0.00 C ATOM 113 CD1 TRP A 9 -3.567 -5.713 -1.903 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.972 -3.986 -1.637 1.00 0.00 C ATOM 115 NE1 TRP A 9 -4.077 -5.338 -3.134 1.00 0.00 N ATOM 116 CE2 TRP A 9 -4.948 -4.275 -3.020 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.780 -2.934 -1.193 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -5.708 -3.543 -3.932 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.547 -2.191 -2.104 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.511 -2.495 -3.473 1.00 0.00 C ATOM 0 H TRP A 9 -1.728 -4.737 -0.788 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.212 -2.970 0.937 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -3.444 -6.003 0.763 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.719 -4.846 1.088 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.863 -6.514 -1.732 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.838 -5.792 -4.016 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.814 -2.692 -0.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.676 -3.784 -4.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.168 -1.382 -1.749 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.102 -1.921 -4.171 1.00 0.00 H new ATOM 131 N GLY A 10 -1.328 -5.282 2.338 1.00 0.00 N ATOM 132 CA GLY A 10 -0.731 -5.671 3.648 1.00 0.00 C ATOM 133 C GLY A 10 -1.252 -7.049 4.060 1.00 0.00 C ATOM 134 O GLY A 10 -0.906 -8.014 3.400 1.00 0.00 O ATOM 135 OXT GLY A 10 -1.992 -7.114 5.030 1.00 0.00 O ATOM 0 H GLY A 10 -1.013 -5.831 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.356 -5.690 3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.985 -4.933 4.409 1.00 0.00 H new TER 139 GLY A 10