USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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: X 3 CYS SG : rot 30:sc= 0.802 USER MOD Set 1.2: X 9 ASN : amide:sc= 1.82 K(o=2.6,f=1.8) USER MOD Single : X 4 SER OG : rot 180:sc= 0.0681 USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 0.213 K(o=0.21,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 2.221 -0.601 -2.663 1.00 0.00 N ATOM 27 CA CYS X 3 2.202 -0.173 -1.264 1.00 0.00 C ATOM 28 C CYS X 3 2.729 1.257 -1.121 1.00 0.00 C ATOM 29 O CYS X 3 2.593 1.880 -0.074 1.00 0.00 O ATOM 30 CB CYS X 3 3.031 -1.136 -0.404 1.00 0.00 C ATOM 31 SG CYS X 3 2.881 -0.862 1.394 1.00 0.00 S ATOM 0 HA CYS X 3 1.169 -0.189 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS X 3 2.728 -2.158 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS X 3 4.080 -1.045 -0.687 1.00 0.00 H new ATOM 0 HG CYS X 3 1.705 -0.378 1.663 1.00 0.00 H new ATOM 36 N SER X 4 3.321 1.775 -2.186 1.00 0.00 N ATOM 37 CA SER X 4 3.852 3.128 -2.185 1.00 0.00 C ATOM 38 C SER X 4 2.722 4.161 -2.190 1.00 0.00 C ATOM 39 O SER X 4 2.923 5.321 -1.834 1.00 0.00 O ATOM 40 CB SER X 4 4.760 3.315 -3.401 1.00 0.00 C ATOM 41 OG SER X 4 4.252 2.609 -4.526 1.00 0.00 O ATOM 0 H SER X 4 3.446 1.275 -3.066 1.00 0.00 H new ATOM 0 HA SER X 4 4.432 3.280 -1.275 1.00 0.00 H new ATOM 0 HB2 SER X 4 4.842 4.376 -3.639 1.00 0.00 H new ATOM 0 HB3 SER X 4 5.764 2.962 -3.168 1.00 0.00 H new ATOM 0 HG SER X 4 4.847 2.744 -5.293 1.00 0.00 H new ATOM 47 N ASP X 5 1.538 3.724 -2.605 1.00 0.00 N ATOM 48 CA ASP X 5 0.370 4.597 -2.668 1.00 0.00 C ATOM 49 C ASP X 5 -0.289 4.717 -1.297 1.00 0.00 C ATOM 50 O ASP X 5 -0.753 3.722 -0.736 1.00 0.00 O ATOM 51 CB ASP X 5 -0.637 4.032 -3.667 1.00 0.00 C ATOM 52 CG ASP X 5 -1.629 5.059 -4.180 1.00 0.00 C ATOM 53 OD1 ASP X 5 -2.303 5.720 -3.362 1.00 0.00 O ATOM 54 OD2 ASP X 5 -1.754 5.184 -5.419 1.00 0.00 O ATOM 0 H ASP X 5 1.361 2.765 -2.904 1.00 0.00 H new ATOM 0 HA ASP X 5 0.694 5.587 -2.988 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.097 3.607 -4.513 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.184 3.215 -3.196 1.00 0.00 H new ATOM 59 N PRO X 6 -0.350 5.935 -0.744 1.00 0.00 N ATOM 60 CA PRO X 6 -0.964 6.183 0.564 1.00 0.00 C ATOM 61 C PRO X 6 -2.451 5.838 0.573 1.00 0.00 C ATOM 62 O PRO X 6 -2.990 5.376 1.579 1.00 0.00 O ATOM 63 CB PRO X 6 -0.766 7.690 0.785 1.00 0.00 C ATOM 64 CG PRO X 6 0.309 8.087 -0.170 1.00 0.00 C ATOM 65 CD PRO X 6 0.171 7.170 -1.349 1.00 0.00 C ATOM 0 HA PRO X 6 -0.516 5.567 1.344 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.687 8.241 0.593 1.00 0.00 H new ATOM 0 HB3 PRO X 6 -0.477 7.902 1.814 1.00 0.00 H new ATOM 0 HG2 PRO X 6 0.199 9.129 -0.471 1.00 0.00 H new ATOM 0 HG3 PRO X 6 1.293 7.989 0.288 1.00 0.00 H new ATOM 0 HD2 PRO X 6 -0.512 7.573 -2.097 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.127 7.004 -1.846 1.00 0.00 H new ATOM 73 N ARG X 7 -3.103 6.062 -0.560 1.00 0.00 N ATOM 74 CA ARG X 7 -4.524 5.777 -0.706 1.00 0.00 C ATOM 75 C ARG X 7 -4.767 4.277 -0.707 1.00 0.00 C ATOM 76 O ARG X 7 -5.706 3.787 -0.083 1.00 0.00 O ATOM 77 CB ARG X 7 -5.045 6.382 -2.007 1.00 0.00 C ATOM 78 CG ARG X 7 -4.740 7.861 -2.151 1.00 0.00 C ATOM 79 CD ARG X 7 -4.906 8.320 -3.588 1.00 0.00 C ATOM 80 NE ARG X 7 -3.999 7.613 -4.493 1.00 0.00 N ATOM 81 CZ ARG X 7 -3.913 7.849 -5.801 1.00 0.00 C ATOM 82 NH1 ARG X 7 -4.671 8.785 -6.363 1.00 0.00 N ATOM 83 NH2 ARG X 7 -3.068 7.149 -6.544 1.00 0.00 N ATOM 0 H ARG X 7 -2.665 6.444 -1.399 1.00 0.00 H new ATOM 0 HA ARG X 7 -5.055 6.219 0.137 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.608 5.845 -2.849 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -6.124 6.235 -2.061 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -5.403 8.436 -1.504 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -3.721 8.058 -1.819 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -5.936 8.157 -3.905 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -4.719 9.392 -3.651 1.00 0.00 H new ATOM 0 HE ARG X 7 -3.394 6.894 -4.097 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -5.321 9.325 -5.792 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -4.602 8.963 -7.365 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -2.485 6.431 -6.114 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -3.001 7.328 -7.546 1.00 0.00 H new ATOM 97 N PHE X 8 -3.906 3.563 -1.419 1.00 0.00 N ATOM 98 CA PHE X 8 -4.002 2.110 -1.528 1.00 0.00 C ATOM 99 C PHE X 8 -3.896 1.459 -0.152 1.00 0.00 C ATOM 100 O PHE X 8 -4.639 0.530 0.164 1.00 0.00 O ATOM 101 CB PHE X 8 -2.897 1.582 -2.444 1.00 0.00 C ATOM 102 CG PHE X 8 -3.086 0.154 -2.870 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.270 -0.254 -3.464 1.00 0.00 C ATOM 104 CD2 PHE X 8 -2.077 -0.776 -2.687 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.443 -1.563 -3.866 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.244 -2.087 -3.088 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.428 -2.480 -3.678 1.00 0.00 C ATOM 0 H PHE X 8 -3.125 3.969 -1.935 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.973 1.857 -1.955 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.844 2.211 -3.332 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.940 1.674 -1.931 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -5.066 0.460 -3.614 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.149 -0.473 -2.225 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.370 -1.869 -4.327 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.449 -2.803 -2.940 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.561 -3.505 -3.993 1.00 0.00 H new ATOM 117 N ASN X 9 -2.970 1.956 0.662 1.00 0.00 N ATOM 118 CA ASN X 9 -2.768 1.427 2.008 1.00 0.00 C ATOM 119 C ASN X 9 -3.965 1.719 2.896 1.00 0.00 C ATOM 120 O ASN X 9 -4.278 0.955 3.799 1.00 0.00 O ATOM 121 CB ASN X 9 -1.509 2.007 2.650 1.00 0.00 C ATOM 122 CG ASN X 9 -0.245 1.512 1.989 1.00 0.00 C ATOM 123 OD1 ASN X 9 -0.048 0.310 1.822 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.623 2.435 1.615 1.00 0.00 N ATOM 0 H ASN X 9 -2.347 2.725 0.414 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.650 0.348 1.912 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.544 3.095 2.593 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.490 1.744 3.708 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.498 2.161 1.168 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.418 3.422 1.773 1.00 0.00 H new ATOM 131 N TYR X 10 -4.628 2.836 2.640 1.00 0.00 N ATOM 132 CA TYR X 10 -5.788 3.223 3.425 1.00 0.00 C ATOM 133 C TYR X 10 -6.990 2.344 3.082 1.00 0.00 C ATOM 134 O TYR X 10 -7.702 1.877 3.969 1.00 0.00 O ATOM 135 CB TYR X 10 -6.125 4.696 3.180 1.00 0.00 C ATOM 136 CG TYR X 10 -7.302 5.196 3.987 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.352 5.016 5.364 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.363 5.847 3.372 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.427 5.470 6.104 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.441 6.304 4.105 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.468 6.113 5.470 1.00 0.00 C ATOM 142 OH TYR X 10 -10.542 6.565 6.203 1.00 0.00 O ATOM 0 H TYR X 10 -4.383 3.489 1.896 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.550 3.085 4.480 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.251 5.303 3.416 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.336 4.839 2.120 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.537 4.513 5.864 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.345 5.999 2.303 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.451 5.322 7.173 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.258 6.808 3.611 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.188 6.996 5.605 1.00 0.00 H new ATOM 152 N ASP X 11 -7.211 2.141 1.789 1.00 0.00 N ATOM 153 CA ASP X 11 -8.335 1.339 1.313 1.00 0.00 C ATOM 154 C ASP X 11 -8.105 -0.155 1.550 1.00 0.00 C ATOM 155 O ASP X 11 -9.026 -0.882 1.918 1.00 0.00 O ATOM 156 CB ASP X 11 -8.589 1.615 -0.174 1.00 0.00 C ATOM 157 CG ASP X 11 -9.848 0.944 -0.699 1.00 0.00 C ATOM 158 OD1 ASP X 11 -10.914 1.101 -0.073 1.00 0.00 O ATOM 159 OD2 ASP X 11 -9.774 0.276 -1.754 1.00 0.00 O ATOM 0 H ASP X 11 -6.624 2.522 1.047 1.00 0.00 H new ATOM 0 HA ASP X 11 -9.217 1.628 1.885 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -8.666 2.691 -0.330 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -7.732 1.270 -0.753 1.00 0.00 H new ATOM 164 N HIS X 12 -6.876 -0.624 1.336 1.00 0.00 N ATOM 165 CA HIS X 12 -6.564 -2.042 1.530 1.00 0.00 C ATOM 166 C HIS X 12 -5.198 -2.249 2.178 1.00 0.00 C ATOM 167 O HIS X 12 -4.254 -2.702 1.523 1.00 0.00 O ATOM 168 CB HIS X 12 -6.606 -2.798 0.197 1.00 0.00 C ATOM 169 CG HIS X 12 -7.966 -2.853 -0.414 1.00 0.00 C ATOM 170 ND1 HIS X 12 -9.006 -3.575 0.118 1.00 0.00 N ATOM 171 CD2 HIS X 12 -8.464 -2.214 -1.489 1.00 0.00 C ATOM 172 CE1 HIS X 12 -10.090 -3.369 -0.600 1.00 0.00 C ATOM 173 NE2 HIS X 12 -9.795 -2.541 -1.588 1.00 0.00 N ATOM 0 H HIS X 12 -6.088 -0.052 1.032 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.326 -2.437 2.202 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.921 -2.321 -0.504 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -6.245 -3.815 0.354 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -8.948 -4.176 0.940 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.916 -1.562 -2.154 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -11.060 -3.805 -0.413 1.00 0.00 H new ATOM 182 N PRO X 13 -5.075 -1.953 3.482 1.00 0.00 N ATOM 183 CA PRO X 13 -3.819 -2.138 4.219 1.00 0.00 C ATOM 184 C PRO X 13 -3.436 -3.612 4.267 1.00 0.00 C ATOM 185 O PRO X 13 -2.263 -3.972 4.354 1.00 0.00 O ATOM 186 CB PRO X 13 -4.135 -1.617 5.625 1.00 0.00 C ATOM 187 CG PRO X 13 -5.621 -1.673 5.737 1.00 0.00 C ATOM 188 CD PRO X 13 -6.155 -1.444 4.351 1.00 0.00 C ATOM 0 HA PRO X 13 -2.980 -1.619 3.756 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -3.659 -2.232 6.389 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -3.768 -0.600 5.760 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -5.946 -2.638 6.125 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -5.988 -0.913 6.426 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.090 -1.980 4.187 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.356 -0.389 4.167 1.00 0.00 H new ATOM 196 N GLU X 14 -4.464 -4.446 4.195 1.00 0.00 N ATOM 197 CA GLU X 14 -4.339 -5.896 4.217 1.00 0.00 C ATOM 198 C GLU X 14 -3.378 -6.404 3.139 1.00 0.00 C ATOM 199 O GLU X 14 -2.598 -7.326 3.375 1.00 0.00 O ATOM 200 CB GLU X 14 -5.731 -6.492 4.002 1.00 0.00 C ATOM 201 CG GLU X 14 -6.402 -5.976 2.733 1.00 0.00 C ATOM 202 CD GLU X 14 -7.910 -5.913 2.830 1.00 0.00 C ATOM 203 OE1 GLU X 14 -8.456 -6.276 3.885 1.00 0.00 O ATOM 204 OE2 GLU X 14 -8.545 -5.472 1.846 1.00 0.00 O ATOM 0 H GLU X 14 -5.429 -4.126 4.118 1.00 0.00 H new ATOM 0 HA GLU X 14 -3.927 -6.203 5.178 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.653 -7.578 3.951 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.359 -6.257 4.861 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -6.019 -4.981 2.508 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -6.126 -6.620 1.898 1.00 0.00 H new ATOM 211 N ILE X 15 -3.453 -5.807 1.954 1.00 0.00 N ATOM 212 CA ILE X 15 -2.615 -6.209 0.833 1.00 0.00 C ATOM 213 C ILE X 15 -1.127 -6.036 1.134 1.00 0.00 C ATOM 214 O ILE X 15 -0.339 -6.955 0.911 1.00 0.00 O ATOM 215 CB ILE X 15 -2.996 -5.438 -0.451 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.434 -5.788 -0.850 1.00 0.00 C ATOM 217 CG2 ILE X 15 -2.027 -5.756 -1.585 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.911 -5.102 -2.112 1.00 0.00 C ATOM 0 H ILE X 15 -4.090 -5.038 1.746 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.797 -7.271 0.670 1.00 0.00 H new ATOM 0 HB ILE X 15 -2.932 -4.368 -0.253 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.509 -6.867 -0.985 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.102 -5.522 -0.030 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.317 -5.201 -2.477 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -1.017 -5.470 -1.292 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -2.054 -6.825 -1.798 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.937 -5.403 -2.324 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.871 -4.021 -1.976 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.269 -5.387 -2.946 1.00 0.00 H new