USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 177:sc= 0 (180deg=-0.0113) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.058 3.500 -0.656 1.00 0.00 N ATOM 2 CA GLY A 1 -9.357 2.097 -0.440 1.00 0.00 C ATOM 3 C GLY A 1 -8.491 1.195 -1.292 1.00 0.00 C ATOM 4 O GLY A 1 -8.916 0.124 -1.715 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.707 4.084 -0.092 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.078 3.694 -0.368 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.174 3.729 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.210 1.853 0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.407 1.911 -0.666 1.00 0.00 H new ATOM 8 N SEC A 2 -7.255 1.616 -1.511 1.00 0.00 N ATOM 9 CA SEC A 2 -6.304 0.839 -2.280 1.00 0.00 C ATOM 10 CB SEC A 2 -5.437 1.751 -3.161 1.00 0.00 C ATOM 11 SE SEC A 2 -4.373 0.748 -4.490 1.00 0.00 SE ATOM 12 C SEC A 2 -5.457 0.069 -1.296 1.00 0.00 C ATOM 13 O SEC A 2 -4.265 0.246 -1.211 1.00 0.00 O ATOM 0 HA SEC A 2 -6.822 0.155 -2.952 1.00 0.00 H new ATOM 18 N SEC A 3 -6.107 -0.709 -0.476 1.00 0.00 N ATOM 19 CA SEC A 3 -5.418 -1.437 0.573 1.00 0.00 C ATOM 20 CB SEC A 3 -6.310 -1.438 1.798 1.00 0.00 C ATOM 21 SE SEC A 3 -5.307 -1.332 3.486 1.00 0.00 SE ATOM 22 C SEC A 3 -5.097 -2.875 0.158 1.00 0.00 C ATOM 23 O SEC A 3 -4.758 -3.713 0.987 1.00 0.00 O ATOM 0 HA SEC A 3 -4.466 -0.948 0.780 1.00 0.00 H new ATOM 28 N SER A 4 -5.253 -3.160 -1.118 1.00 0.00 N ATOM 29 CA SER A 4 -5.031 -4.515 -1.635 1.00 0.00 C ATOM 30 C SER A 4 -3.715 -4.685 -2.416 1.00 0.00 C ATOM 31 O SER A 4 -3.620 -5.557 -3.277 1.00 0.00 O ATOM 32 CB SER A 4 -6.211 -4.903 -2.525 1.00 0.00 C ATOM 33 OG SER A 4 -7.442 -4.634 -1.873 1.00 0.00 O ATOM 0 H SER A 4 -5.532 -2.479 -1.824 1.00 0.00 H new ATOM 0 HA SER A 4 -4.950 -5.172 -0.769 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.162 -4.350 -3.463 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.151 -5.962 -2.776 1.00 0.00 H new ATOM 0 HG SER A 4 -8.185 -4.888 -2.460 1.00 0.00 H new ATOM 39 N ASP A 5 -2.700 -3.889 -2.104 1.00 0.00 N ATOM 40 CA ASP A 5 -1.398 -4.006 -2.778 1.00 0.00 C ATOM 41 C ASP A 5 -0.296 -3.528 -1.842 1.00 0.00 C ATOM 42 O ASP A 5 -0.497 -2.573 -1.102 1.00 0.00 O ATOM 43 CB ASP A 5 -1.385 -3.210 -4.100 1.00 0.00 C ATOM 44 CG ASP A 5 -0.048 -3.268 -4.838 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.938 -2.646 -4.378 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.029 -3.948 -5.879 1.00 0.00 O ATOM 0 H ASP A 5 -2.745 -3.158 -1.394 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.222 -5.052 -3.027 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.168 -3.595 -4.754 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.629 -2.169 -3.889 1.00 0.00 H new ATOM 51 N PRO A 6 0.875 -4.190 -1.836 1.00 0.00 N ATOM 52 CA PRO A 6 2.000 -3.822 -0.961 1.00 0.00 C ATOM 53 C PRO A 6 2.399 -2.345 -1.080 1.00 0.00 C ATOM 54 O PRO A 6 2.774 -1.716 -0.093 1.00 0.00 O ATOM 55 CB PRO A 6 3.150 -4.724 -1.435 1.00 0.00 C ATOM 56 CG PRO A 6 2.693 -5.316 -2.729 1.00 0.00 C ATOM 57 CD PRO A 6 1.196 -5.364 -2.658 1.00 0.00 C ATOM 0 HA PRO A 6 1.739 -3.956 0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.067 -4.151 -1.569 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.365 -5.502 -0.703 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.024 -4.711 -3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.109 -6.314 -2.870 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.741 -5.303 -3.647 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.842 -6.288 -2.201 1.00 0.00 H new ATOM 65 N ARG A 7 2.298 -1.799 -2.283 1.00 0.00 N ATOM 66 CA ARG A 7 2.635 -0.395 -2.540 1.00 0.00 C ATOM 67 C ARG A 7 1.444 0.503 -2.313 1.00 0.00 C ATOM 68 O ARG A 7 1.443 1.684 -2.656 1.00 0.00 O ATOM 69 CB ARG A 7 3.092 -0.221 -3.967 1.00 0.00 C ATOM 70 CG ARG A 7 4.428 -0.857 -4.243 1.00 0.00 C ATOM 71 CD ARG A 7 4.501 -1.375 -5.670 1.00 0.00 C ATOM 72 NE ARG A 7 3.347 -2.219 -6.009 1.00 0.00 N ATOM 73 CZ ARG A 7 3.211 -2.874 -7.162 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.172 -2.816 -8.080 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.117 -3.588 -7.398 1.00 0.00 N ATOM 0 H ARG A 7 1.982 -2.308 -3.108 1.00 0.00 H new ATOM 0 HA ARG A 7 3.432 -0.120 -1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.347 -0.652 -4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.149 0.843 -4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.222 -0.130 -4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.595 -1.678 -3.546 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.549 -0.532 -6.360 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.420 -1.947 -5.802 1.00 0.00 H new ATOM 0 HE ARG A 7 2.602 -2.309 -5.318 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.015 -2.270 -7.902 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.066 -3.318 -8.962 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.378 -3.636 -6.696 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.015 -4.088 -8.281 1.00 0.00 H new ATOM 89 N SEC A 8 0.438 -0.081 -1.757 1.00 0.00 N ATOM 90 CA SEC A 8 -0.790 0.606 -1.484 1.00 0.00 C ATOM 91 CB SEC A 8 -1.863 0.115 -2.441 1.00 0.00 C ATOM 92 SE SEC A 8 -2.224 1.381 -3.910 1.00 0.00 SE ATOM 93 C SEC A 8 -1.180 0.397 -0.032 1.00 0.00 C ATOM 94 O SEC A 8 -2.023 1.111 0.506 1.00 0.00 O ATOM 0 HA SEC A 8 -0.669 1.678 -1.639 1.00 0.00 H new ATOM 99 N ALA A 9 -0.522 -0.563 0.612 1.00 0.00 N ATOM 100 CA ALA A 9 -0.757 -0.835 2.015 1.00 0.00 C ATOM 101 C ALA A 9 -0.298 0.379 2.793 1.00 0.00 C ATOM 102 O ALA A 9 -0.939 0.819 3.741 1.00 0.00 O ATOM 103 CB ALA A 9 -0.029 -2.093 2.457 1.00 0.00 C ATOM 0 H ALA A 9 0.179 -1.164 0.178 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.816 -1.017 2.198 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.223 -2.273 3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.383 -2.943 1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.042 -1.967 2.301 1.00 0.00 H new ATOM 109 N TRP A 10 0.787 0.968 2.312 1.00 0.00 N ATOM 110 CA TRP A 10 1.296 2.189 2.891 1.00 0.00 C ATOM 111 C TRP A 10 0.770 3.376 2.095 1.00 0.00 C ATOM 112 O TRP A 10 1.456 4.377 1.881 1.00 0.00 O ATOM 113 CB TRP A 10 2.826 2.206 3.014 1.00 0.00 C ATOM 114 CG TRP A 10 3.635 1.558 1.918 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.404 0.438 2.059 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.838 2.008 0.562 1.00 0.00 C ATOM 117 NE1 TRP A 10 5.065 0.161 0.892 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.738 1.105 -0.041 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.354 3.074 -0.205 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.165 1.242 -1.359 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.778 3.205 -1.514 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.678 2.296 -2.077 1.00 0.00 C ATOM 0 H TRP A 10 1.327 0.615 1.522 1.00 0.00 H new ATOM 0 HA TRP A 10 0.933 2.256 3.916 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.143 3.246 3.091 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.090 1.722 3.954 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.480 -0.147 2.964 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.699 -0.624 0.743 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.659 3.784 0.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.857 0.539 -1.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.407 4.024 -2.112 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.995 2.430 -3.101 1.00 0.00 H new ATOM 133 N ARG A 11 -0.477 3.238 1.672 1.00 0.00 N ATOM 134 CA ARG A 11 -1.168 4.259 0.909 1.00 0.00 C ATOM 135 C ARG A 11 -2.598 4.394 1.442 1.00 0.00 C ATOM 136 O ARG A 11 -3.177 5.478 1.443 1.00 0.00 O ATOM 137 CB ARG A 11 -1.184 3.904 -0.581 1.00 0.00 C ATOM 138 CG ARG A 11 -1.655 5.038 -1.476 1.00 0.00 C ATOM 139 CD ARG A 11 -0.740 6.247 -1.361 1.00 0.00 C ATOM 140 NE ARG A 11 0.643 5.922 -1.718 1.00 0.00 N ATOM 141 CZ ARG A 11 1.657 6.781 -1.628 1.00 0.00 C ATOM 142 NH1 ARG A 11 1.450 8.015 -1.176 1.00 0.00 N ATOM 143 NH2 ARG A 11 2.881 6.404 -1.981 1.00 0.00 N ATOM 0 H ARG A 11 -1.040 2.407 1.851 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.645 5.209 1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.180 3.606 -0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.832 3.041 -0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.685 4.699 -2.511 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.672 5.321 -1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.105 7.042 -2.011 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.771 6.630 -0.341 1.00 0.00 H new ATOM 0 HE ARG A 11 0.842 4.980 -2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.513 8.306 -0.897 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.228 8.671 -1.108 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.045 5.456 -2.321 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.657 7.062 -1.912 1.00 0.00 H new ATOM 157 N SEC A 12 -3.150 3.267 1.899 1.00 0.00 N ATOM 158 CA SEC A 12 -4.498 3.215 2.453 1.00 0.00 C ATOM 159 CB SEC A 12 -5.070 1.801 2.281 1.00 0.00 C ATOM 160 SE SEC A 12 -3.857 0.404 2.985 1.00 0.00 SE ATOM 161 C SEC A 12 -4.480 3.570 3.938 1.00 0.00 C ATOM 162 O SEC A 12 -3.457 4.000 4.473 1.00 0.00 O ATOM 0 HA SEC A 12 -5.120 3.936 1.922 1.00 0.00 H new TER 167 SEC A 12