USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ -119:sc= 0.0998 (180deg=0) USER MOD Single : A 6 SER OG : rot -41:sc= 0.444 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.808 1.623 4.486 1.00 0.00 N ATOM 2 CA ALA A 1 -0.347 1.649 4.217 1.00 0.00 C ATOM 3 C ALA A 1 -0.060 2.158 2.808 1.00 0.00 C ATOM 4 O ALA A 1 -0.980 2.494 2.063 1.00 0.00 O ATOM 5 CB ALA A 1 0.249 0.262 4.410 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.025 2.253 5.284 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.322 1.944 3.641 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.100 0.653 4.721 1.00 0.00 H new ATOM 0 HA ALA A 1 0.118 2.334 4.926 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.320 0.295 4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.082 -0.066 5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.227 -0.437 3.723 1.00 0.00 H new ATOM 13 N CYS A 2 1.226 2.221 2.460 1.00 0.00 N ATOM 14 CA CYS A 2 1.669 2.694 1.154 1.00 0.00 C ATOM 15 C CYS A 2 0.685 2.339 0.055 1.00 0.00 C ATOM 16 O CYS A 2 -0.072 3.178 -0.433 1.00 0.00 O ATOM 17 CB CYS A 2 3.058 2.130 0.813 1.00 0.00 C ATOM 18 SG CYS A 2 3.790 1.004 2.053 1.00 0.00 S ATOM 0 H CYS A 2 1.988 1.944 3.079 1.00 0.00 H new ATOM 0 HA CYS A 2 1.726 3.781 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.990 1.599 -0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.741 2.966 0.662 1.00 0.00 H new ATOM 23 N LEU A 3 0.722 1.089 -0.314 1.00 0.00 N ATOM 24 CA LEU A 3 -0.143 0.550 -1.361 1.00 0.00 C ATOM 25 C LEU A 3 -1.602 0.960 -1.141 1.00 0.00 C ATOM 26 O LEU A 3 -2.261 0.464 -0.227 1.00 0.00 O ATOM 27 CB LEU A 3 -0.030 -0.976 -1.402 1.00 0.00 C ATOM 28 CG LEU A 3 1.031 -1.521 -2.360 1.00 0.00 C ATOM 29 CD1 LEU A 3 2.380 -0.875 -2.088 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.129 -3.035 -2.240 1.00 0.00 C ATOM 0 H LEU A 3 1.352 0.400 0.097 1.00 0.00 H new ATOM 0 HA LEU A 3 0.185 0.962 -2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.190 -1.336 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.999 -1.389 -1.683 1.00 0.00 H new ATOM 0 HG LEU A 3 0.733 -1.275 -3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.121 -1.276 -2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.301 0.203 -2.225 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.686 -1.089 -1.064 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.888 -3.406 -2.928 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.403 -3.302 -1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.166 -3.483 -2.486 1.00 0.00 H new ATOM 42 N PRO A 4 -2.126 1.875 -1.979 1.00 0.00 N ATOM 43 CA PRO A 4 -3.513 2.347 -1.869 1.00 0.00 C ATOM 44 C PRO A 4 -4.522 1.214 -2.007 1.00 0.00 C ATOM 45 O PRO A 4 -5.627 1.282 -1.468 1.00 0.00 O ATOM 46 CB PRO A 4 -3.656 3.325 -3.041 1.00 0.00 C ATOM 47 CG PRO A 4 -2.263 3.725 -3.380 1.00 0.00 C ATOM 48 CD PRO A 4 -1.416 2.520 -3.096 1.00 0.00 C ATOM 0 HA PRO A 4 -3.710 2.794 -0.895 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.149 2.853 -3.891 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.258 4.190 -2.762 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.184 4.022 -4.426 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.944 4.578 -2.782 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.345 1.863 -3.963 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.398 2.797 -2.822 1.00 0.00 H new ATOM 56 N TRP A 5 -4.133 0.175 -2.735 1.00 0.00 N ATOM 57 CA TRP A 5 -5.002 -0.978 -2.952 1.00 0.00 C ATOM 58 C TRP A 5 -4.524 -2.186 -2.147 1.00 0.00 C ATOM 59 O TRP A 5 -4.992 -3.305 -2.354 1.00 0.00 O ATOM 60 CB TRP A 5 -5.067 -1.332 -4.444 1.00 0.00 C ATOM 61 CG TRP A 5 -3.871 -0.879 -5.228 1.00 0.00 C ATOM 62 CD1 TRP A 5 -2.592 -1.338 -5.108 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.842 0.127 -6.248 1.00 0.00 C ATOM 64 NE1 TRP A 5 -1.770 -0.684 -5.993 1.00 0.00 N ATOM 65 CE2 TRP A 5 -2.513 0.220 -6.704 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.810 0.955 -6.822 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -2.129 1.108 -7.705 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -4.428 1.838 -7.816 1.00 0.00 C ATOM 69 CH2 TRP A 5 -3.098 1.907 -8.249 1.00 0.00 C ATOM 0 H TRP A 5 -3.221 0.106 -3.186 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.002 -0.711 -2.609 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.169 -2.412 -4.547 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.963 -0.885 -4.875 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.272 -2.104 -4.417 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.769 -0.846 -6.103 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.838 0.907 -6.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.104 1.164 -8.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.167 2.485 -8.265 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.831 2.605 -9.029 1.00 0.00 H new ATOM 80 N SER A 6 -3.590 -1.952 -1.228 1.00 0.00 N ATOM 81 CA SER A 6 -3.050 -3.010 -0.394 1.00 0.00 C ATOM 82 C SER A 6 -2.325 -2.405 0.808 1.00 0.00 C ATOM 83 O SER A 6 -2.751 -1.384 1.347 1.00 0.00 O ATOM 84 CB SER A 6 -2.108 -3.894 -1.218 1.00 0.00 C ATOM 85 OG SER A 6 -2.694 -4.246 -2.459 1.00 0.00 O ATOM 0 H SER A 6 -3.193 -1.031 -1.045 1.00 0.00 H new ATOM 0 HA SER A 6 -3.865 -3.632 -0.024 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.170 -3.368 -1.392 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.868 -4.797 -0.657 1.00 0.00 H new ATOM 0 HG SER A 6 -3.643 -4.452 -2.326 1.00 0.00 H new ATOM 91 N ASP A 7 -1.235 -3.032 1.223 1.00 0.00 N ATOM 92 CA ASP A 7 -0.457 -2.546 2.357 1.00 0.00 C ATOM 93 C ASP A 7 1.023 -2.442 1.996 1.00 0.00 C ATOM 94 O ASP A 7 1.513 -1.364 1.655 1.00 0.00 O ATOM 95 CB ASP A 7 -0.641 -3.461 3.575 1.00 0.00 C ATOM 96 CG ASP A 7 -0.997 -4.887 3.194 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.495 -5.367 2.156 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.778 -5.522 3.934 1.00 0.00 O ATOM 0 H ASP A 7 -0.867 -3.880 0.792 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.822 -1.551 2.611 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.278 -3.466 4.162 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.425 -3.054 4.214 1.00 0.00 H new ATOM 103 N GLY A 8 1.729 -3.567 2.069 1.00 0.00 N ATOM 104 CA GLY A 8 3.143 -3.577 1.745 1.00 0.00 C ATOM 105 C GLY A 8 3.969 -2.768 2.729 1.00 0.00 C ATOM 106 O GLY A 8 3.554 -1.686 3.144 1.00 0.00 O ATOM 0 H GLY A 8 1.346 -4.471 2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.503 -4.606 1.733 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.286 -3.178 0.741 1.00 0.00 H new ATOM 110 N PRO A 9 5.152 -3.268 3.128 1.00 0.00 N ATOM 111 CA PRO A 9 6.024 -2.569 4.074 1.00 0.00 C ATOM 112 C PRO A 9 6.793 -1.424 3.420 1.00 0.00 C ATOM 113 O PRO A 9 7.295 -1.558 2.305 1.00 0.00 O ATOM 114 CB PRO A 9 6.985 -3.664 4.532 1.00 0.00 C ATOM 115 CG PRO A 9 7.078 -4.588 3.367 1.00 0.00 C ATOM 116 CD PRO A 9 5.731 -4.555 2.693 1.00 0.00 C ATOM 0 HA PRO A 9 5.462 -2.104 4.884 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.961 -3.253 4.792 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.609 -4.177 5.417 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.864 -4.271 2.681 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.326 -5.599 3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.825 -4.605 1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.110 -5.397 2.999 1.00 0.00 H new ATOM 124 N CYS A 10 6.879 -0.299 4.123 1.00 0.00 N ATOM 125 CA CYS A 10 7.587 0.870 3.611 1.00 0.00 C ATOM 126 C CYS A 10 8.190 1.683 4.753 1.00 0.00 C ATOM 127 O CYS A 10 9.431 1.666 4.900 1.00 0.00 O ATOM 128 CB CYS A 10 6.641 1.749 2.790 1.00 0.00 C ATOM 129 SG CYS A 10 5.734 0.854 1.486 1.00 0.00 S ATOM 130 OXT CYS A 10 7.417 2.330 5.491 1.00 0.00 O ATOM 0 H CYS A 10 6.468 -0.172 5.048 1.00 0.00 H new ATOM 0 HA CYS A 10 8.395 0.520 2.969 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.921 2.216 3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.216 2.553 2.331 1.00 0.00 H new TER 135 CYS A 10