USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 110 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 1 GLY H1 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 THR OG1 : rot -70:sc= 1.22 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.37 USER MOD Single : A 6 THR OG1 : rot 136:sc= 0.13 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.162 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.587 -1.989 -1.552 1.00 52.31 N ATOM 2 CA GLY A 1 -11.521 -2.768 -0.330 1.00 61.20 C ATOM 3 C GLY A 1 -10.385 -3.773 -0.343 1.00 14.32 C ATOM 4 O GLY A 1 -10.583 -4.947 -0.030 1.00 32.23 O ATOM 0 H2 GLY A 1 -12.379 -1.318 -1.493 1.00 52.31 H new ATOM 0 HA2 GLY A 1 -11.398 -2.096 0.519 1.00 61.20 H new ATOM 0 HA3 GLY A 1 -12.465 -3.293 -0.186 1.00 61.20 H new ATOM 8 N ASP A 2 -9.194 -3.312 -0.708 1.00 64.21 N ATOM 9 CA ASP A 2 -8.022 -4.179 -0.761 1.00 34.05 C ATOM 10 C ASP A 2 -6.740 -3.369 -0.604 1.00 21.21 C ATOM 11 O ASP A 2 -6.705 -2.174 -0.903 1.00 70.05 O ATOM 12 CB ASP A 2 -7.994 -4.951 -2.082 1.00 23.32 C ATOM 13 CG ASP A 2 -8.904 -6.162 -2.064 1.00 51.42 C ATOM 14 OD1 ASP A 2 -8.764 -6.996 -1.146 1.00 23.11 O ATOM 15 OD2 ASP A 2 -9.758 -6.276 -2.969 1.00 4.41 O ATOM 0 H ASP A 2 -9.014 -2.343 -0.972 1.00 64.21 H new ATOM 0 HA ASP A 2 -8.086 -4.888 0.065 1.00 34.05 H new ATOM 0 HB2 ASP A 2 -8.293 -4.288 -2.894 1.00 23.32 H new ATOM 0 HB3 ASP A 2 -6.973 -5.270 -2.291 1.00 23.32 H new ATOM 20 N CYS A 3 -5.686 -4.025 -0.130 1.00 22.21 N ATOM 21 CA CYS A 3 -4.400 -3.366 0.070 1.00 41.43 C ATOM 22 C CYS A 3 -3.278 -4.147 -0.609 1.00 71.45 C ATOM 23 O CYS A 3 -3.486 -5.262 -1.089 1.00 64.33 O ATOM 24 CB CYS A 3 -4.105 -3.223 1.565 1.00 55.41 C ATOM 25 SG CYS A 3 -5.501 -2.577 2.540 1.00 54.35 S ATOM 0 H CYS A 3 -5.697 -5.013 0.123 1.00 22.21 H new ATOM 0 HA CYS A 3 -4.453 -2.375 -0.380 1.00 41.43 H new ATOM 0 HB2 CYS A 3 -3.818 -4.196 1.962 1.00 55.41 H new ATOM 0 HB3 CYS A 3 -3.249 -2.561 1.694 1.00 55.41 H new ATOM 30 N TYR A 4 -2.091 -3.554 -0.643 1.00 31.43 N ATOM 31 CA TYR A 4 -0.936 -4.192 -1.265 1.00 31.10 C ATOM 32 C TYR A 4 0.356 -3.783 -0.562 1.00 51.30 C ATOM 33 O TYR A 4 0.432 -2.718 0.050 1.00 4.11 O ATOM 34 CB TYR A 4 -0.861 -3.824 -2.747 1.00 25.34 C ATOM 35 CG TYR A 4 -1.010 -2.343 -3.013 1.00 23.24 C ATOM 36 CD1 TYR A 4 -2.264 -1.754 -3.095 1.00 41.43 C ATOM 37 CD2 TYR A 4 0.107 -1.532 -3.182 1.00 41.32 C ATOM 38 CE1 TYR A 4 -2.405 -0.402 -3.337 1.00 33.24 C ATOM 39 CE2 TYR A 4 -0.023 -0.179 -3.424 1.00 53.10 C ATOM 40 CZ TYR A 4 -1.282 0.382 -3.501 1.00 32.32 C ATOM 41 OH TYR A 4 -1.417 1.730 -3.743 1.00 63.52 O ATOM 0 H TYR A 4 -1.902 -2.633 -0.248 1.00 31.43 H new ATOM 0 HA TYR A 4 -1.054 -5.271 -1.171 1.00 31.10 H new ATOM 0 HB2 TYR A 4 0.094 -4.162 -3.148 1.00 25.34 H new ATOM 0 HB3 TYR A 4 -1.641 -4.361 -3.286 1.00 25.34 H new ATOM 0 HD1 TYR A 4 -3.146 -2.364 -2.967 1.00 41.43 H new ATOM 0 HD2 TYR A 4 1.093 -1.968 -3.123 1.00 41.32 H new ATOM 0 HE1 TYR A 4 -3.389 0.039 -3.398 1.00 33.24 H new ATOM 0 HE2 TYR A 4 0.855 0.437 -3.552 1.00 53.10 H new ATOM 0 HH TYR A 4 -0.530 2.137 -3.833 1.00 63.52 H new ATOM 51 N TRP A 5 1.368 -4.637 -0.656 1.00 44.14 N ATOM 52 CA TRP A 5 2.657 -4.367 -0.030 1.00 75.11 C ATOM 53 C TRP A 5 3.556 -3.562 -0.962 1.00 30.04 C ATOM 54 O TRP A 5 3.524 -3.741 -2.181 1.00 54.13 O ATOM 55 CB TRP A 5 3.345 -5.677 0.357 1.00 1.14 C ATOM 56 CG TRP A 5 4.818 -5.529 0.588 1.00 25.21 C ATOM 57 CD1 TRP A 5 5.825 -6.031 -0.186 1.00 15.43 C ATOM 58 CD2 TRP A 5 5.450 -4.833 1.669 1.00 50.41 C ATOM 59 NE1 TRP A 5 7.043 -5.690 0.347 1.00 65.23 N ATOM 60 CE2 TRP A 5 6.841 -4.954 1.485 1.00 0.14 C ATOM 61 CE3 TRP A 5 4.976 -4.118 2.771 1.00 31.10 C ATOM 62 CZ2 TRP A 5 7.759 -4.387 2.365 1.00 4.33 C ATOM 63 CZ3 TRP A 5 5.888 -3.556 3.644 1.00 22.05 C ATOM 64 CH2 TRP A 5 7.267 -3.693 3.436 1.00 3.12 C ATOM 0 H TRP A 5 1.321 -5.523 -1.160 1.00 44.14 H new ATOM 0 HA TRP A 5 2.479 -3.779 0.871 1.00 75.11 H new ATOM 0 HB2 TRP A 5 2.880 -6.070 1.262 1.00 1.14 H new ATOM 0 HB3 TRP A 5 3.180 -6.412 -0.431 1.00 1.14 H new ATOM 0 HD1 TRP A 5 5.684 -6.611 -1.086 1.00 15.43 H new ATOM 0 HE1 TRP A 5 7.952 -5.943 -0.041 1.00 65.23 H new ATOM 0 HE3 TRP A 5 3.915 -4.006 2.938 1.00 31.10 H new ATOM 0 HZ2 TRP A 5 8.822 -4.492 2.207 1.00 4.33 H new ATOM 0 HZ3 TRP A 5 5.532 -3.002 4.500 1.00 22.05 H new ATOM 0 HH2 TRP A 5 7.955 -3.242 4.135 1.00 3.12 H new ATOM 75 N THR A 6 4.359 -2.675 -0.383 1.00 52.23 N ATOM 76 CA THR A 6 5.266 -1.842 -1.163 1.00 45.22 C ATOM 77 C THR A 6 6.573 -1.604 -0.414 1.00 14.33 C ATOM 78 O THR A 6 6.613 -1.651 0.815 1.00 31.32 O ATOM 79 CB THR A 6 4.628 -0.482 -1.504 1.00 43.13 C ATOM 80 OG1 THR A 6 4.297 0.219 -0.299 1.00 13.21 O ATOM 81 CG2 THR A 6 3.376 -0.668 -2.348 1.00 63.24 C ATOM 0 H THR A 6 4.400 -2.515 0.624 1.00 52.23 H new ATOM 0 HA THR A 6 5.472 -2.380 -2.089 1.00 45.22 H new ATOM 0 HB THR A 6 5.350 0.100 -2.077 1.00 43.13 H new ATOM 0 HG1 THR A 6 4.568 1.157 -0.381 1.00 13.21 H new ATOM 0 HG21 THR A 6 2.943 0.306 -2.576 1.00 63.24 H new ATOM 0 HG22 THR A 6 3.635 -1.176 -3.277 1.00 63.24 H new ATOM 0 HG23 THR A 6 2.651 -1.267 -1.797 1.00 63.24 H new ATOM 89 N SER A 7 7.640 -1.348 -1.164 1.00 30.02 N ATOM 90 CA SER A 7 8.951 -1.105 -0.572 1.00 32.11 C ATOM 91 C SER A 7 9.033 0.305 0.007 1.00 11.30 C ATOM 92 O SER A 7 9.205 0.485 1.213 1.00 12.42 O ATOM 93 CB SER A 7 10.050 -1.305 -1.616 1.00 23.32 C ATOM 94 OG SER A 7 11.297 -0.823 -1.143 1.00 55.23 O ATOM 0 H SER A 7 7.623 -1.303 -2.183 1.00 30.02 H new ATOM 0 HA SER A 7 9.095 -1.820 0.238 1.00 32.11 H new ATOM 0 HB2 SER A 7 10.135 -2.364 -1.861 1.00 23.32 H new ATOM 0 HB3 SER A 7 9.781 -0.786 -2.536 1.00 23.32 H new ATOM 0 HG SER A 7 11.983 -0.964 -1.828 1.00 55.23 H new ATOM 100 N THR A 8 8.907 1.303 -0.863 1.00 64.33 N ATOM 101 CA THR A 8 8.968 2.696 -0.441 1.00 63.21 C ATOM 102 C THR A 8 7.754 3.069 0.401 1.00 32.33 C ATOM 103 O THR A 8 6.678 2.485 0.274 1.00 72.03 O ATOM 104 CB THR A 8 9.052 3.646 -1.650 1.00 60.32 C ATOM 105 OG1 THR A 8 7.902 3.478 -2.487 1.00 45.14 O ATOM 106 CG2 THR A 8 10.316 3.386 -2.457 1.00 51.12 C ATOM 0 H THR A 8 8.762 1.171 -1.864 1.00 64.33 H new ATOM 0 HA THR A 8 9.871 2.805 0.160 1.00 63.21 H new ATOM 0 HB THR A 8 9.083 4.670 -1.277 1.00 60.32 H new ATOM 0 HG1 THR A 8 7.963 4.087 -3.252 1.00 45.14 H new ATOM 0 HG21 THR A 8 10.353 4.069 -3.306 1.00 51.12 H new ATOM 0 HG22 THR A 8 11.190 3.545 -1.825 1.00 51.12 H new ATOM 0 HG23 THR A 8 10.312 2.358 -2.819 1.00 51.12 H new ATOM 114 N PRO A 9 7.927 4.066 1.282 1.00 15.04 N ATOM 115 CA PRO A 9 6.854 4.540 2.161 1.00 73.41 C ATOM 116 C PRO A 9 5.758 5.275 1.396 1.00 25.34 C ATOM 117 O PRO A 9 6.024 6.057 0.482 1.00 51.23 O ATOM 118 CB PRO A 9 7.574 5.497 3.114 1.00 73.23 C ATOM 119 CG PRO A 9 8.767 5.963 2.354 1.00 71.14 C ATOM 120 CD PRO A 9 9.182 4.808 1.486 1.00 43.34 C ATOM 0 HA PRO A 9 6.346 3.717 2.663 1.00 73.41 H new ATOM 0 HB2 PRO A 9 6.933 6.332 3.395 1.00 73.23 H new ATOM 0 HB3 PRO A 9 7.864 4.993 4.036 1.00 73.23 H new ATOM 0 HG2 PRO A 9 8.528 6.838 1.750 1.00 71.14 H new ATOM 0 HG3 PRO A 9 9.572 6.252 3.030 1.00 71.14 H new ATOM 0 HD2 PRO A 9 9.606 5.148 0.541 1.00 43.34 H new ATOM 0 HD3 PRO A 9 9.939 4.192 1.972 1.00 43.34 H new ATOM 128 N PRO A 10 4.497 5.020 1.774 1.00 44.10 N ATOM 129 CA PRO A 10 4.169 4.090 2.859 1.00 22.01 C ATOM 130 C PRO A 10 4.455 2.639 2.486 1.00 33.21 C ATOM 131 O PRO A 10 4.198 2.217 1.359 1.00 3.14 O ATOM 132 CB PRO A 10 2.668 4.304 3.068 1.00 0.33 C ATOM 133 CG PRO A 10 2.172 4.807 1.757 1.00 13.24 C ATOM 134 CD PRO A 10 3.295 5.619 1.172 1.00 1.31 C ATOM 0 HA PRO A 10 4.768 4.276 3.751 1.00 22.01 H new ATOM 0 HB2 PRO A 10 2.171 3.376 3.350 1.00 0.33 H new ATOM 0 HB3 PRO A 10 2.478 5.022 3.866 1.00 0.33 H new ATOM 0 HG2 PRO A 10 1.904 3.981 1.098 1.00 13.24 H new ATOM 0 HG3 PRO A 10 1.277 5.415 1.886 1.00 13.24 H new ATOM 0 HD2 PRO A 10 3.315 5.553 0.084 1.00 1.31 H new ATOM 0 HD3 PRO A 10 3.202 6.675 1.426 1.00 1.31 H new ATOM 142 N PHE A 11 4.986 1.882 3.440 1.00 12.43 N ATOM 143 CA PHE A 11 5.306 0.478 3.210 1.00 5.11 C ATOM 144 C PHE A 11 4.049 -0.318 2.870 1.00 42.13 C ATOM 145 O PHE A 11 4.116 -1.351 2.203 1.00 1.14 O ATOM 146 CB PHE A 11 5.984 -0.120 4.444 1.00 45.23 C ATOM 147 CG PHE A 11 7.077 0.743 5.006 1.00 54.33 C ATOM 148 CD1 PHE A 11 8.000 1.349 4.168 1.00 44.33 C ATOM 149 CD2 PHE A 11 7.181 0.950 6.372 1.00 20.54 C ATOM 150 CE1 PHE A 11 9.006 2.145 4.681 1.00 60.42 C ATOM 151 CE2 PHE A 11 8.185 1.746 6.891 1.00 23.12 C ATOM 152 CZ PHE A 11 9.099 2.343 6.045 1.00 23.23 C ATOM 0 H PHE A 11 5.204 2.217 4.379 1.00 12.43 H new ATOM 0 HA PHE A 11 5.991 0.421 2.364 1.00 5.11 H new ATOM 0 HB2 PHE A 11 5.233 -0.289 5.215 1.00 45.23 H new ATOM 0 HB3 PHE A 11 6.399 -1.094 4.184 1.00 45.23 H new ATOM 0 HD1 PHE A 11 7.932 1.197 3.101 1.00 44.33 H new ATOM 0 HD2 PHE A 11 6.470 0.484 7.038 1.00 20.54 H new ATOM 0 HE1 PHE A 11 9.718 2.612 4.017 1.00 60.42 H new ATOM 0 HE2 PHE A 11 8.255 1.901 7.958 1.00 23.12 H new ATOM 0 HZ PHE A 11 9.885 2.964 6.449 1.00 23.23 H new ATOM 162 N PHE A 12 2.904 0.169 3.335 1.00 41.12 N ATOM 163 CA PHE A 12 1.631 -0.498 3.084 1.00 12.05 C ATOM 164 C PHE A 12 0.575 0.503 2.623 1.00 72.55 C ATOM 165 O PHE A 12 0.342 1.522 3.276 1.00 30.50 O ATOM 166 CB PHE A 12 1.151 -1.221 4.343 1.00 30.52 C ATOM 167 CG PHE A 12 0.141 -2.297 4.068 1.00 73.11 C ATOM 168 CD1 PHE A 12 0.520 -3.484 3.464 1.00 63.02 C ATOM 169 CD2 PHE A 12 -1.190 -2.120 4.413 1.00 41.43 C ATOM 170 CE1 PHE A 12 -0.407 -4.478 3.211 1.00 33.11 C ATOM 171 CE2 PHE A 12 -2.121 -3.110 4.162 1.00 54.23 C ATOM 172 CZ PHE A 12 -1.730 -4.289 3.559 1.00 14.43 C ATOM 0 H PHE A 12 2.831 1.023 3.888 1.00 41.12 H new ATOM 0 HA PHE A 12 1.783 -1.230 2.291 1.00 12.05 H new ATOM 0 HB2 PHE A 12 2.010 -1.661 4.849 1.00 30.52 H new ATOM 0 HB3 PHE A 12 0.717 -0.492 5.027 1.00 30.52 H new ATOM 0 HD1 PHE A 12 1.553 -3.635 3.187 1.00 63.02 H new ATOM 0 HD2 PHE A 12 -1.503 -1.199 4.883 1.00 41.43 H new ATOM 0 HE1 PHE A 12 -0.097 -5.400 2.742 1.00 33.11 H new ATOM 0 HE2 PHE A 12 -3.155 -2.961 4.438 1.00 54.23 H new ATOM 0 HZ PHE A 12 -2.457 -5.062 3.360 1.00 14.43 H new ATOM 182 N THR A 13 -0.061 0.207 1.495 1.00 74.43 N ATOM 183 CA THR A 13 -1.091 1.080 0.946 1.00 70.25 C ATOM 184 C THR A 13 -2.403 0.329 0.752 1.00 15.32 C ATOM 185 O THR A 13 -2.408 -0.853 0.406 1.00 53.11 O ATOM 186 CB THR A 13 -0.655 1.686 -0.401 1.00 40.32 C ATOM 187 OG1 THR A 13 0.534 2.464 -0.226 1.00 32.25 O ATOM 188 CG2 THR A 13 -1.756 2.558 -0.985 1.00 70.02 C ATOM 0 H THR A 13 0.119 -0.632 0.943 1.00 74.43 H new ATOM 0 HA THR A 13 -1.240 1.884 1.666 1.00 70.25 H new ATOM 0 HB THR A 13 -0.456 0.869 -1.094 1.00 40.32 H new ATOM 0 HG1 THR A 13 0.806 2.844 -1.087 1.00 32.25 H new ATOM 0 HG21 THR A 13 -1.424 2.975 -1.936 1.00 70.02 H new ATOM 0 HG22 THR A 13 -2.651 1.956 -1.145 1.00 70.02 H new ATOM 0 HG23 THR A 13 -1.983 3.369 -0.293 1.00 70.02 H new ATOM 196 N CYS A 14 -3.515 1.021 0.976 1.00 13.33 N ATOM 197 CA CYS A 14 -4.834 0.419 0.824 1.00 54.03 C ATOM 198 C CYS A 14 -5.665 1.181 -0.205 1.00 73.45 C ATOM 199 O CYS A 14 -5.313 2.290 -0.606 1.00 31.34 O ATOM 200 CB CYS A 14 -5.564 0.395 2.169 1.00 12.52 C ATOM 201 SG CYS A 14 -4.912 -0.832 3.346 1.00 71.53 S ATOM 0 H CYS A 14 -3.529 2.000 1.264 1.00 13.33 H new ATOM 0 HA CYS A 14 -4.701 -0.604 0.472 1.00 54.03 H new ATOM 0 HB2 CYS A 14 -5.503 1.385 2.621 1.00 12.52 H new ATOM 0 HB3 CYS A 14 -6.620 0.189 1.994 1.00 12.52 H new ATOM 206 N THR A 15 -6.773 0.579 -0.627 1.00 63.44 N ATOM 207 CA THR A 15 -7.653 1.198 -1.608 1.00 33.04 C ATOM 208 C THR A 15 -9.070 1.342 -1.063 1.00 43.51 C ATOM 209 O THR A 15 -9.508 0.582 -0.199 1.00 72.55 O ATOM 210 CB THR A 15 -7.699 0.386 -2.915 1.00 25.03 C ATOM 211 OG1 THR A 15 -8.176 -0.938 -2.653 1.00 40.43 O ATOM 212 CG2 THR A 15 -6.321 0.315 -3.557 1.00 30.20 C ATOM 0 H THR A 15 -7.081 -0.338 -0.303 1.00 63.44 H new ATOM 0 HA THR A 15 -7.244 2.187 -1.818 1.00 33.04 H new ATOM 0 HB THR A 15 -8.379 0.887 -3.604 1.00 25.03 H new ATOM 0 HG1 THR A 15 -7.500 -1.435 -2.146 1.00 40.43 H new ATOM 0 HG21 THR A 15 -6.379 -0.264 -4.479 1.00 30.20 H new ATOM 0 HG22 THR A 15 -5.972 1.323 -3.782 1.00 30.20 H new ATOM 0 HG23 THR A 15 -5.624 -0.165 -2.870 1.00 30.20 H new ATOM 220 N PRO A 16 -9.805 2.338 -1.578 1.00 13.11 N ATOM 221 CA PRO A 16 -11.184 2.603 -1.158 1.00 41.21 C ATOM 222 C PRO A 16 -12.150 1.518 -1.621 1.00 15.14 C ATOM 223 O PRO A 16 -13.268 1.411 -1.115 1.00 33.05 O ATOM 224 CB PRO A 16 -11.512 3.937 -1.835 1.00 41.14 C ATOM 225 CG PRO A 16 -10.609 3.991 -3.019 1.00 51.12 C ATOM 226 CD PRO A 16 -9.347 3.283 -2.611 1.00 44.34 C ATOM 0 HA PRO A 16 -11.282 2.625 -0.073 1.00 41.21 H new ATOM 0 HB2 PRO A 16 -12.559 3.983 -2.133 1.00 41.14 H new ATOM 0 HB3 PRO A 16 -11.335 4.777 -1.163 1.00 41.14 H new ATOM 0 HG2 PRO A 16 -11.067 3.506 -3.881 1.00 51.12 H new ATOM 0 HG3 PRO A 16 -10.403 5.022 -3.305 1.00 51.12 H new ATOM 0 HD2 PRO A 16 -8.886 2.766 -3.453 1.00 44.34 H new ATOM 0 HD3 PRO A 16 -8.605 3.978 -2.219 1.00 44.34 H new ATOM 234 N ASP A 17 -11.713 0.717 -2.587 1.00 53.45 N ATOM 235 CA ASP A 17 -12.539 -0.361 -3.118 1.00 15.35 C ATOM 236 C ASP A 17 -12.698 -1.479 -2.093 1.00 44.51 C ATOM 237 O ASP A 17 -13.799 -1.989 -1.882 1.00 73.12 O ATOM 238 CB ASP A 17 -11.926 -0.915 -4.406 1.00 44.23 C ATOM 239 CG ASP A 17 -12.063 0.044 -5.572 1.00 75.43 C ATOM 240 OD1 ASP A 17 -12.172 1.264 -5.327 1.00 55.25 O ATOM 241 OD2 ASP A 17 -12.060 -0.425 -6.728 1.00 51.52 O ATOM 0 H ASP A 17 -10.792 0.794 -3.018 1.00 53.45 H new ATOM 0 HA ASP A 17 -13.525 0.046 -3.340 1.00 15.35 H new ATOM 0 HB2 ASP A 17 -10.871 -1.131 -4.239 1.00 44.23 H new ATOM 0 HB3 ASP A 17 -12.409 -1.859 -4.658 1.00 44.23 H new TER 246 ASP A 17