USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 4 HIS : no HD1:sc= -0.165 X(o=0.71,f=0.24) USER MOD Set 1.2: A 6 SER OG : rot 83:sc= 0.875 USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.000161 (180deg=-0.000161) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.307 X(o=-0.31,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.382 -0.327 0.805 1.00 0.00 N ATOM 2 CA GLY A 1 8.983 0.553 1.867 1.00 0.00 C ATOM 3 C GLY A 1 7.801 1.388 1.452 1.00 0.00 C ATOM 4 O GLY A 1 7.763 2.594 1.689 1.00 0.00 O ATOM 0 H2 GLY A 1 10.198 -0.894 1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.730 -0.030 2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.815 1.202 2.140 1.00 0.00 H new ATOM 8 N PHE A 2 6.844 0.754 0.812 1.00 0.00 N ATOM 9 CA PHE A 2 5.682 1.440 0.315 1.00 0.00 C ATOM 10 C PHE A 2 4.487 0.508 0.367 1.00 0.00 C ATOM 11 O PHE A 2 4.595 -0.683 0.010 1.00 0.00 O ATOM 12 CB PHE A 2 5.926 1.933 -1.128 1.00 0.00 C ATOM 13 CG PHE A 2 4.806 2.770 -1.699 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.856 2.210 -2.541 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.705 4.117 -1.388 1.00 0.00 C ATOM 16 CE1 PHE A 2 2.835 2.976 -3.061 1.00 0.00 C ATOM 17 CE2 PHE A 2 3.687 4.887 -1.907 1.00 0.00 C ATOM 18 CZ PHE A 2 2.749 4.316 -2.744 1.00 0.00 C ATOM 0 H PHE A 2 6.853 -0.248 0.624 1.00 0.00 H new ATOM 0 HA PHE A 2 5.481 2.310 0.940 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.846 2.517 -1.149 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.082 1.068 -1.773 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.917 1.161 -2.792 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.433 4.569 -0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.103 2.528 -3.716 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.623 5.936 -1.659 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.949 4.917 -3.150 1.00 0.00 H new ATOM 28 N CYS A 3 3.381 1.031 0.819 1.00 0.00 N ATOM 29 CA CYS A 3 2.145 0.309 0.906 1.00 0.00 C ATOM 30 C CYS A 3 1.038 1.129 0.291 1.00 0.00 C ATOM 31 O CYS A 3 1.034 2.361 0.382 1.00 0.00 O ATOM 32 CB CYS A 3 1.785 -0.007 2.362 1.00 0.00 C ATOM 33 SG CYS A 3 2.961 -1.090 3.233 1.00 0.00 S ATOM 0 H CYS A 3 3.314 1.995 1.145 1.00 0.00 H new ATOM 0 HA CYS A 3 2.264 -0.631 0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.704 0.931 2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.801 -0.475 2.383 1.00 0.00 H new ATOM 38 N HIS A 4 0.134 0.465 -0.347 1.00 0.00 N ATOM 39 CA HIS A 4 -1.013 1.097 -0.917 1.00 0.00 C ATOM 40 C HIS A 4 -2.155 0.904 0.056 1.00 0.00 C ATOM 41 O HIS A 4 -2.400 -0.223 0.502 1.00 0.00 O ATOM 42 CB HIS A 4 -1.331 0.455 -2.275 1.00 0.00 C ATOM 43 CG HIS A 4 -2.509 1.030 -2.997 1.00 0.00 C ATOM 44 ND1 HIS A 4 -3.503 0.269 -3.551 1.00 0.00 N ATOM 45 CD2 HIS A 4 -2.806 2.310 -3.302 1.00 0.00 C ATOM 46 CE1 HIS A 4 -4.355 1.080 -4.168 1.00 0.00 C ATOM 47 NE2 HIS A 4 -3.977 2.342 -4.047 1.00 0.00 N ATOM 0 H HIS A 4 0.169 -0.544 -0.490 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.842 2.160 -1.087 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.454 0.547 -2.915 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.504 -0.610 -2.122 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.225 3.173 -3.013 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.238 0.753 -4.697 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.447 3.166 -4.422 1.00 0.00 H new ATOM 55 N ARG A 5 -2.827 1.969 0.424 1.00 0.00 N ATOM 56 CA ARG A 5 -3.898 1.862 1.382 1.00 0.00 C ATOM 57 C ARG A 5 -5.202 1.479 0.723 1.00 0.00 C ATOM 58 O ARG A 5 -6.094 2.299 0.496 1.00 0.00 O ATOM 59 CB ARG A 5 -4.025 3.097 2.278 1.00 0.00 C ATOM 60 CG ARG A 5 -2.755 3.402 3.074 1.00 0.00 C ATOM 61 CD ARG A 5 -2.351 2.248 3.993 1.00 0.00 C ATOM 62 NE ARG A 5 -3.340 2.001 5.047 1.00 0.00 N ATOM 63 CZ ARG A 5 -3.252 1.061 6.007 1.00 0.00 C ATOM 64 NH1 ARG A 5 -2.311 0.133 5.967 1.00 0.00 N ATOM 65 NH2 ARG A 5 -4.131 1.048 6.985 1.00 0.00 N ATOM 0 H ARG A 5 -2.652 2.912 0.077 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.634 1.045 2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.275 3.960 1.661 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.853 2.950 2.971 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.939 3.615 2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.911 4.301 3.671 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.222 1.343 3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.386 2.471 4.449 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.169 2.595 5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.638 0.122 5.201 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.258 -0.572 6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.873 1.747 7.013 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.071 0.339 7.716 1.00 0.00 H new ATOM 79 N SER A 6 -5.224 0.258 0.315 1.00 0.00 N ATOM 80 CA SER A 6 -6.354 -0.392 -0.230 1.00 0.00 C ATOM 81 C SER A 6 -6.883 -1.323 0.854 1.00 0.00 C ATOM 82 O SER A 6 -6.497 -1.178 2.030 1.00 0.00 O ATOM 83 CB SER A 6 -5.865 -1.173 -1.446 1.00 0.00 C ATOM 84 OG SER A 6 -4.681 -1.911 -1.115 1.00 0.00 O ATOM 0 H SER A 6 -4.402 -0.345 0.358 1.00 0.00 H new ATOM 0 HA SER A 6 -7.148 0.289 -0.538 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.644 -1.855 -1.787 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.658 -0.488 -2.268 1.00 0.00 H new ATOM 0 HG SER A 6 -4.931 -2.751 -0.677 1.00 0.00 H new ATOM 90 N TYR A 7 -7.733 -2.253 0.512 1.00 0.00 N ATOM 91 CA TYR A 7 -8.175 -3.210 1.484 1.00 0.00 C ATOM 92 C TYR A 7 -8.381 -4.553 0.791 1.00 0.00 C ATOM 93 O TYR A 7 -9.341 -4.715 0.028 1.00 0.00 O ATOM 94 CB TYR A 7 -9.453 -2.738 2.169 1.00 0.00 C ATOM 95 CG TYR A 7 -9.680 -3.381 3.510 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.588 -4.412 3.682 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.970 -2.940 4.614 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.785 -4.980 4.923 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.156 -3.501 5.847 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.062 -4.517 6.002 1.00 0.00 C ATOM 101 OH TYR A 7 -10.263 -5.054 7.247 1.00 0.00 O ATOM 0 H TYR A 7 -8.128 -2.367 -0.421 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.419 -3.320 2.261 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.412 -1.656 2.295 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.304 -2.952 1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -11.149 -4.776 2.834 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.256 -2.138 4.499 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.499 -5.780 5.049 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.591 -3.145 6.696 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.671 -4.614 7.892 1.00 0.00 H new ATOM 111 N PRO A 8 -7.480 -5.535 1.004 1.00 0.00 N ATOM 112 CA PRO A 8 -6.319 -5.418 1.915 1.00 0.00 C ATOM 113 C PRO A 8 -5.227 -4.471 1.371 1.00 0.00 C ATOM 114 O PRO A 8 -5.062 -4.344 0.137 1.00 0.00 O ATOM 115 CB PRO A 8 -5.780 -6.855 1.971 1.00 0.00 C ATOM 116 CG PRO A 8 -6.182 -7.448 0.674 1.00 0.00 C ATOM 117 CD PRO A 8 -7.519 -6.852 0.351 1.00 0.00 C ATOM 0 HA PRO A 8 -6.603 -5.001 2.881 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.697 -6.869 2.096 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.205 -7.407 2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.453 -7.219 -0.104 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.244 -8.534 0.743 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.668 -6.761 -0.725 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.334 -7.465 0.735 1.00 0.00 H new ATOM 125 N PRO A 9 -4.506 -3.757 2.259 1.00 0.00 N ATOM 126 CA PRO A 9 -3.430 -2.859 1.859 1.00 0.00 C ATOM 127 C PRO A 9 -2.211 -3.646 1.404 1.00 0.00 C ATOM 128 O PRO A 9 -1.631 -4.414 2.174 1.00 0.00 O ATOM 129 CB PRO A 9 -3.102 -2.064 3.138 1.00 0.00 C ATOM 130 CG PRO A 9 -4.174 -2.411 4.114 1.00 0.00 C ATOM 131 CD PRO A 9 -4.676 -3.763 3.721 1.00 0.00 C ATOM 0 HA PRO A 9 -3.716 -2.219 1.025 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.119 -2.332 3.524 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.085 -0.992 2.939 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.785 -2.421 5.132 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.977 -1.675 4.087 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.102 -4.561 4.192 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.718 -3.907 4.007 1.00 0.00 H new ATOM 139 N GLU A 10 -1.842 -3.471 0.168 1.00 0.00 N ATOM 140 CA GLU A 10 -0.732 -4.193 -0.403 1.00 0.00 C ATOM 141 C GLU A 10 0.569 -3.463 -0.177 1.00 0.00 C ATOM 142 O GLU A 10 0.636 -2.238 -0.311 1.00 0.00 O ATOM 143 CB GLU A 10 -0.974 -4.429 -1.874 1.00 0.00 C ATOM 144 CG GLU A 10 -2.143 -5.346 -2.125 1.00 0.00 C ATOM 145 CD GLU A 10 -2.440 -5.518 -3.574 1.00 0.00 C ATOM 146 OE1 GLU A 10 -1.655 -6.188 -4.281 1.00 0.00 O ATOM 147 OE2 GLU A 10 -3.486 -5.024 -4.030 1.00 0.00 O ATOM 0 H GLU A 10 -2.299 -2.825 -0.476 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.653 -5.158 0.097 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.153 -3.474 -2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.077 -4.857 -2.323 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.936 -6.321 -1.683 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.025 -4.949 -1.623 1.00 0.00 H new ATOM 154 N CYS A 11 1.580 -4.201 0.180 1.00 0.00 N ATOM 155 CA CYS A 11 2.873 -3.640 0.448 1.00 0.00 C ATOM 156 C CYS A 11 3.921 -4.263 -0.438 1.00 0.00 C ATOM 157 O CYS A 11 3.800 -5.421 -0.847 1.00 0.00 O ATOM 158 CB CYS A 11 3.238 -3.812 1.917 1.00 0.00 C ATOM 159 SG CYS A 11 2.130 -2.933 3.065 1.00 0.00 S ATOM 0 H CYS A 11 1.531 -5.213 0.294 1.00 0.00 H new ATOM 0 HA CYS A 11 2.834 -2.573 0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.228 -4.874 2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.258 -3.459 2.071 1.00 0.00 H new ATOM 164 N TRP A 12 4.909 -3.480 -0.778 1.00 0.00 N ATOM 165 CA TRP A 12 6.005 -3.920 -1.607 1.00 0.00 C ATOM 166 C TRP A 12 7.301 -3.828 -0.807 1.00 0.00 C ATOM 167 O TRP A 12 7.359 -3.059 0.167 1.00 0.00 O ATOM 168 CB TRP A 12 6.103 -3.037 -2.868 1.00 0.00 C ATOM 169 CG TRP A 12 4.942 -3.167 -3.808 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.856 -3.991 -4.889 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.702 -2.450 -3.753 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.640 -3.827 -5.507 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.917 -2.894 -4.830 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.182 -1.481 -2.897 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.641 -2.400 -5.072 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.917 -0.993 -3.139 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.160 -1.454 -4.218 1.00 0.00 C ATOM 0 H TRP A 12 4.979 -2.506 -0.485 1.00 0.00 H new ATOM 0 HA TRP A 12 5.836 -4.951 -1.916 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.191 -1.995 -2.561 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.018 -3.290 -3.403 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.629 -4.672 -5.212 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.329 -4.325 -6.341 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.760 -1.119 -2.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 1.053 -2.753 -5.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.504 -0.241 -2.483 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.171 -1.051 -4.379 1.00 0.00 H new ATOM 188 N PRO A 13 8.374 -4.564 -1.205 1.00 0.00 N ATOM 189 CA PRO A 13 9.706 -4.514 -0.536 1.00 0.00 C ATOM 190 C PRO A 13 10.452 -3.225 -0.909 1.00 0.00 C ATOM 191 O PRO A 13 11.666 -3.210 -1.132 1.00 0.00 O ATOM 192 CB PRO A 13 10.455 -5.720 -1.136 1.00 0.00 C ATOM 193 CG PRO A 13 9.455 -6.483 -1.931 1.00 0.00 C ATOM 194 CD PRO A 13 8.394 -5.513 -2.328 1.00 0.00 C ATOM 0 HA PRO A 13 9.627 -4.538 0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.281 -5.390 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.882 -6.342 -0.350 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.919 -6.930 -2.810 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.034 -7.298 -1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.632 -5.018 -3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.429 -6.002 -2.460 1.00 0.00 H new ATOM 202 N ASN A 14 9.720 -2.154 -0.956 1.00 0.00 N ATOM 203 CA ASN A 14 10.228 -0.872 -1.382 1.00 0.00 C ATOM 204 C ASN A 14 9.946 0.150 -0.301 1.00 0.00 C ATOM 205 O ASN A 14 10.243 1.335 -0.455 1.00 0.00 O ATOM 206 CB ASN A 14 9.517 -0.439 -2.681 1.00 0.00 C ATOM 207 CG ASN A 14 9.644 -1.439 -3.840 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.736 -1.574 -4.655 1.00 0.00 O ATOM 209 ND2 ASN A 14 10.747 -2.141 -3.925 1.00 0.00 N ATOM 0 H ASN A 14 8.734 -2.139 -0.696 1.00 0.00 H new ATOM 0 HA ASN A 14 11.301 -0.944 -1.561 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.460 -0.283 -2.467 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.923 0.521 -3.000 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.865 -2.817 -4.680 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.488 -2.012 -3.236 1.00 0.00 H new