USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 Set 1.1: A 1 GLY N :NH3+ 148:sc= 0.643 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -178:sc= 0.58 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.985 7.574 2.732 1.00 0.00 N ATOM 2 CA GLY A 1 4.214 6.777 3.693 1.00 0.00 C ATOM 3 C GLY A 1 3.933 5.391 3.151 1.00 0.00 C ATOM 4 O GLY A 1 4.669 4.900 2.289 1.00 0.00 O ATOM 0 H1 GLY A 1 4.722 8.576 2.822 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.001 7.464 2.926 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.779 7.248 1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.765 6.699 4.630 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.274 7.281 3.916 1.00 0.00 H new ATOM 10 N CYS A 2 2.863 4.760 3.647 1.00 0.00 N ATOM 11 CA CYS A 2 2.368 3.473 3.176 1.00 0.00 C ATOM 12 C CYS A 2 2.147 3.545 1.666 1.00 0.00 C ATOM 13 O CYS A 2 2.724 2.745 0.943 1.00 0.00 O ATOM 14 CB CYS A 2 1.092 3.063 3.937 1.00 0.00 C ATOM 15 SG CYS A 2 1.180 1.475 4.812 1.00 0.00 S ATOM 0 H CYS A 2 2.305 5.146 4.409 1.00 0.00 H new ATOM 0 HA CYS A 2 3.107 2.697 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.854 3.844 4.660 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.265 3.022 3.228 1.00 0.00 H new ATOM 20 N CYS A 3 1.423 4.556 1.175 1.00 0.00 N ATOM 21 CA CYS A 3 1.124 4.692 -0.250 1.00 0.00 C ATOM 22 C CYS A 3 2.367 4.691 -1.151 1.00 0.00 C ATOM 23 O CYS A 3 2.275 4.334 -2.326 1.00 0.00 O ATOM 24 CB CYS A 3 0.336 5.980 -0.481 1.00 0.00 C ATOM 25 SG CYS A 3 -1.171 6.113 0.502 1.00 0.00 S ATOM 0 H CYS A 3 1.030 5.299 1.753 1.00 0.00 H new ATOM 0 HA CYS A 3 0.540 3.814 -0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.979 6.831 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.075 6.048 -1.537 1.00 0.00 H new ATOM 30 N SER A 4 3.524 5.111 -0.634 1.00 0.00 N ATOM 31 CA SER A 4 4.785 5.109 -1.363 1.00 0.00 C ATOM 32 C SER A 4 5.390 3.703 -1.441 1.00 0.00 C ATOM 33 O SER A 4 6.068 3.382 -2.417 1.00 0.00 O ATOM 34 CB SER A 4 5.780 6.047 -0.663 1.00 0.00 C ATOM 35 OG SER A 4 5.136 7.209 -0.162 1.00 0.00 O ATOM 0 H SER A 4 3.608 5.467 0.318 1.00 0.00 H new ATOM 0 HA SER A 4 4.587 5.452 -2.379 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.266 5.517 0.156 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.563 6.337 -1.364 1.00 0.00 H new ATOM 0 HG SER A 4 5.801 7.799 0.251 1.00 0.00 H new ATOM 41 N ASP A 5 5.209 2.884 -0.405 1.00 0.00 N ATOM 42 CA ASP A 5 5.799 1.555 -0.283 1.00 0.00 C ATOM 43 C ASP A 5 5.036 0.578 -1.178 1.00 0.00 C ATOM 44 O ASP A 5 3.807 0.584 -1.158 1.00 0.00 O ATOM 45 CB ASP A 5 5.700 1.075 1.167 1.00 0.00 C ATOM 46 CG ASP A 5 6.222 -0.347 1.273 1.00 0.00 C ATOM 47 OD1 ASP A 5 7.460 -0.512 1.281 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.401 -1.285 1.327 1.00 0.00 O ATOM 0 H ASP A 5 4.630 3.137 0.396 1.00 0.00 H new ATOM 0 HA ASP A 5 6.846 1.600 -0.584 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.275 1.733 1.818 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.665 1.118 1.505 1.00 0.00 H new ATOM 53 N PRO A 6 5.691 -0.289 -1.964 1.00 0.00 N ATOM 54 CA PRO A 6 4.972 -1.107 -2.925 1.00 0.00 C ATOM 55 C PRO A 6 4.097 -2.197 -2.301 1.00 0.00 C ATOM 56 O PRO A 6 3.215 -2.721 -2.990 1.00 0.00 O ATOM 57 CB PRO A 6 6.033 -1.654 -3.881 1.00 0.00 C ATOM 58 CG PRO A 6 7.284 -1.696 -3.010 1.00 0.00 C ATOM 59 CD PRO A 6 7.123 -0.473 -2.111 1.00 0.00 C ATOM 0 HA PRO A 6 4.236 -0.503 -3.455 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.768 -2.643 -4.256 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.166 -1.009 -4.749 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.341 -2.617 -2.430 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.193 -1.639 -3.608 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.600 -0.631 -1.144 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.588 0.406 -2.557 1.00 0.00 H new ATOM 67 N ARG A 7 4.278 -2.522 -1.019 1.00 0.00 N ATOM 68 CA ARG A 7 3.435 -3.453 -0.279 1.00 0.00 C ATOM 69 C ARG A 7 2.290 -2.734 0.439 1.00 0.00 C ATOM 70 O ARG A 7 1.444 -3.398 1.046 1.00 0.00 O ATOM 71 CB ARG A 7 4.327 -4.256 0.690 1.00 0.00 C ATOM 72 CG ARG A 7 4.271 -5.756 0.368 1.00 0.00 C ATOM 73 CD ARG A 7 5.112 -6.594 1.337 1.00 0.00 C ATOM 74 NE ARG A 7 4.426 -6.786 2.624 1.00 0.00 N ATOM 75 CZ ARG A 7 4.875 -7.530 3.640 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.108 -8.025 3.630 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.068 -7.790 4.661 1.00 0.00 N ATOM 0 H ARG A 7 5.035 -2.133 -0.456 1.00 0.00 H new ATOM 0 HA ARG A 7 2.955 -4.144 -0.972 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.356 -3.903 0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.000 -4.087 1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.235 -6.094 0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.624 -5.920 -0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.324 -7.565 0.889 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.071 -6.104 1.505 1.00 0.00 H new ATOM 0 HE ARG A 7 3.532 -6.311 2.752 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.726 -7.839 2.840 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.437 -8.591 4.412 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.116 -7.423 4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.400 -8.357 5.442 1.00 0.00 H new ATOM 91 N CYS A 8 2.222 -1.407 0.354 1.00 0.00 N ATOM 92 CA CYS A 8 1.178 -0.572 0.934 1.00 0.00 C ATOM 93 C CYS A 8 0.660 0.535 0.013 1.00 0.00 C ATOM 94 O CYS A 8 -0.026 1.451 0.465 1.00 0.00 O ATOM 95 CB CYS A 8 1.638 -0.071 2.303 1.00 0.00 C ATOM 96 SG CYS A 8 0.335 0.135 3.533 1.00 0.00 S ATOM 0 H CYS A 8 2.926 -0.862 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 8 0.294 -1.195 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.377 -0.769 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.142 0.886 2.170 1.00 0.00 H new ATOM 101 N ALA A 9 0.920 0.400 -1.285 1.00 0.00 N ATOM 102 CA ALA A 9 0.401 1.273 -2.333 1.00 0.00 C ATOM 103 C ALA A 9 -0.987 0.853 -2.801 1.00 0.00 C ATOM 104 O ALA A 9 -1.548 1.502 -3.693 1.00 0.00 O ATOM 105 CB ALA A 9 1.359 1.321 -3.518 1.00 0.00 C ATOM 0 H ALA A 9 1.517 -0.344 -1.647 1.00 0.00 H new ATOM 0 HA ALA A 9 0.314 2.269 -1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.953 1.977 -4.288 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.326 1.702 -3.189 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.484 0.318 -3.926 1.00 0.00 H new ATOM 111 N TRP A 10 -1.550 -0.227 -2.252 1.00 0.00 N ATOM 112 CA TRP A 10 -2.973 -0.449 -2.277 1.00 0.00 C ATOM 113 C TRP A 10 -3.663 0.776 -1.665 1.00 0.00 C ATOM 114 O TRP A 10 -3.028 1.566 -0.960 1.00 0.00 O ATOM 115 CB TRP A 10 -3.261 -1.734 -1.489 1.00 0.00 C ATOM 116 CG TRP A 10 -3.440 -1.636 0.005 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.782 -0.808 0.853 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.423 -2.333 0.832 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.305 -0.923 2.124 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.336 -1.833 2.165 1.00 0.00 C ATOM 121 CE3 TRP A 10 -5.412 -3.307 0.579 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -5.201 -2.254 3.184 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.276 -3.750 1.599 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.184 -3.215 2.895 1.00 0.00 C ATOM 0 H TRP A 10 -1.022 -0.962 -1.782 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.355 -0.575 -3.290 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.165 -2.181 -1.903 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.445 -2.430 -1.680 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.968 -0.155 0.574 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.969 -0.399 2.932 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.508 -3.720 -0.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.113 -1.845 4.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.015 -4.507 1.383 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.866 -3.541 3.666 1.00 0.00 H new ATOM 135 N ARG A 11 -4.966 0.939 -1.885 1.00 0.00 N ATOM 136 CA ARG A 11 -5.813 1.788 -1.047 1.00 0.00 C ATOM 137 C ARG A 11 -5.565 3.284 -1.275 1.00 0.00 C ATOM 138 O ARG A 11 -6.344 4.085 -0.749 1.00 0.00 O ATOM 139 CB ARG A 11 -5.731 1.309 0.422 1.00 0.00 C ATOM 140 CG ARG A 11 -6.702 1.965 1.408 1.00 0.00 C ATOM 141 CD ARG A 11 -6.501 1.345 2.790 1.00 0.00 C ATOM 142 NE ARG A 11 -7.149 2.153 3.833 1.00 0.00 N ATOM 143 CZ ARG A 11 -6.786 2.213 5.119 1.00 0.00 C ATOM 144 NH1 ARG A 11 -5.686 1.600 5.552 1.00 0.00 N ATOM 145 NH2 ARG A 11 -7.527 2.898 5.977 1.00 0.00 N ATOM 0 H ARG A 11 -5.466 0.486 -2.650 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.855 1.675 -1.346 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.901 0.233 0.440 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.715 1.477 0.780 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.528 3.040 1.449 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.730 1.821 1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.910 0.335 2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.435 1.259 3.002 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.949 2.720 3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.105 1.074 4.899 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.425 1.657 6.536 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.369 3.376 5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.256 2.948 6.959 1.00 0.00 H new ATOM 159 N CYS A 12 -4.561 3.694 -2.054 1.00 0.00 N ATOM 160 CA CYS A 12 -4.332 5.081 -2.440 1.00 0.00 C ATOM 161 C CYS A 12 -4.130 5.177 -3.942 1.00 0.00 C ATOM 162 O CYS A 12 -4.280 4.163 -4.653 1.00 0.00 O ATOM 163 CB CYS A 12 -3.151 5.703 -1.674 1.00 0.00 C ATOM 164 SG CYS A 12 -2.375 4.738 -0.360 1.00 0.00 S ATOM 0 H CYS A 12 -3.870 3.052 -2.441 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.217 5.657 -2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.379 5.954 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.495 6.641 -1.238 1.00 0.00 H new TER 169 CYS A 12