USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 128 SER OG : rot 20:sc= 0.112 USER MOD Set 1.2: A 131 THR OG1 : rot 106:sc= 0.303 USER MOD Single : A 132 THR OG1 : rot 102:sc= 0.00854 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 0.138 -1.404 9.817 1.00 0.00 N ATOM 8 CA SER A 128 0.248 -2.284 8.620 1.00 0.00 C ATOM 9 C SER A 128 0.688 -1.500 7.346 1.00 0.00 C ATOM 10 O SER A 128 0.538 -0.275 7.256 1.00 0.00 O ATOM 11 CB SER A 128 -1.112 -3.000 8.412 1.00 0.00 C ATOM 12 OG SER A 128 -2.165 -2.090 8.105 1.00 0.00 O ATOM 0 HA SER A 128 1.030 -3.023 8.793 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.017 -3.727 7.605 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.368 -3.556 9.314 1.00 0.00 H new ATOM 0 HG SER A 128 -1.785 -1.247 7.782 1.00 0.00 H new ATOM 18 N CYS A 129 1.209 -2.236 6.342 1.00 0.00 N ATOM 19 CA CYS A 129 1.596 -1.652 5.026 1.00 0.00 C ATOM 20 C CYS A 129 0.359 -1.154 4.214 1.00 0.00 C ATOM 21 O CYS A 129 0.305 0.037 3.896 1.00 0.00 O ATOM 22 CB CYS A 129 2.451 -2.667 4.237 1.00 0.00 C ATOM 23 SG CYS A 129 3.015 -1.917 2.696 1.00 0.00 S ATOM 0 H CYS A 129 1.375 -3.240 6.411 1.00 0.00 H new ATOM 0 HA CYS A 129 2.202 -0.764 5.206 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.307 -2.979 4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.867 -3.562 4.025 1.00 0.00 H new ATOM 28 N ALA A 130 -0.630 -2.029 3.919 1.00 0.00 N ATOM 29 CA ALA A 130 -1.891 -1.624 3.252 1.00 0.00 C ATOM 30 C ALA A 130 -2.911 -1.145 4.321 1.00 0.00 C ATOM 31 O ALA A 130 -3.401 -1.941 5.129 1.00 0.00 O ATOM 32 CB ALA A 130 -2.445 -2.805 2.436 1.00 0.00 C ATOM 0 H ALA A 130 -0.579 -3.025 4.133 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.703 -0.798 2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.372 -2.506 1.946 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.715 -3.100 1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.641 -3.646 3.101 1.00 0.00 H new ATOM 38 N THR A 131 -3.195 0.171 4.323 1.00 0.00 N ATOM 39 CA THR A 131 -4.084 0.814 5.330 1.00 0.00 C ATOM 40 C THR A 131 -5.125 1.682 4.554 1.00 0.00 C ATOM 41 O THR A 131 -6.262 1.231 4.381 1.00 0.00 O ATOM 42 CB THR A 131 -3.210 1.559 6.394 1.00 0.00 C ATOM 43 OG1 THR A 131 -2.304 0.650 7.012 1.00 0.00 O ATOM 44 CG2 THR A 131 -4.025 2.206 7.526 1.00 0.00 C ATOM 0 H THR A 131 -2.821 0.823 3.633 1.00 0.00 H new ATOM 0 HA THR A 131 -4.664 0.101 5.916 1.00 0.00 H new ATOM 0 HB THR A 131 -2.698 2.344 5.838 1.00 0.00 H new ATOM 0 HG1 THR A 131 -1.399 0.806 6.669 1.00 0.00 H new ATOM 0 HG21 THR A 131 -3.350 2.702 8.223 1.00 0.00 H new ATOM 0 HG22 THR A 131 -4.715 2.938 7.105 1.00 0.00 H new ATOM 0 HG23 THR A 131 -4.589 1.437 8.053 1.00 0.00 H new ATOM 52 N THR A 132 -4.751 2.894 4.090 1.00 0.00 N ATOM 53 CA THR A 132 -5.655 3.806 3.327 1.00 0.00 C ATOM 54 C THR A 132 -5.294 3.686 1.816 1.00 0.00 C ATOM 55 O THR A 132 -4.111 3.655 1.459 1.00 0.00 O ATOM 56 CB THR A 132 -5.505 5.268 3.855 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.716 5.308 5.264 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.499 6.269 3.236 1.00 0.00 C ATOM 0 H THR A 132 -3.815 3.275 4.230 1.00 0.00 H new ATOM 0 HA THR A 132 -6.700 3.528 3.462 1.00 0.00 H new ATOM 0 HB THR A 132 -4.494 5.562 3.572 1.00 0.00 H new ATOM 0 HG1 THR A 132 -4.852 5.361 5.723 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.327 7.260 3.657 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.356 6.303 2.156 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.519 5.953 3.457 1.00 0.00 H new ATOM 66 N VAL A 133 -6.323 3.659 0.942 1.00 0.00 N ATOM 67 CA VAL A 133 -6.163 3.475 -0.536 1.00 0.00 C ATOM 68 C VAL A 133 -5.532 4.732 -1.233 1.00 0.00 C ATOM 69 O VAL A 133 -6.221 5.605 -1.768 1.00 0.00 O ATOM 70 CB VAL A 133 -7.525 3.039 -1.195 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.881 1.566 -0.898 1.00 0.00 C ATOM 72 CG2 VAL A 133 -8.761 3.931 -0.904 1.00 0.00 C ATOM 0 H VAL A 133 -7.295 3.764 1.232 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.450 2.666 -0.691 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.310 3.175 -2.255 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.829 1.317 -1.375 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -7.097 0.917 -1.288 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -7.969 1.423 0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -9.633 3.523 -1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -8.948 3.955 0.170 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.572 4.943 -1.262 1.00 0.00 H new ATOM 82 N ASP A 134 -4.189 4.775 -1.213 1.00 0.00 N ATOM 83 CA ASP A 134 -3.358 5.871 -1.771 1.00 0.00 C ATOM 84 C ASP A 134 -1.916 5.296 -1.832 1.00 0.00 C ATOM 85 O ASP A 134 -1.363 4.861 -0.813 1.00 0.00 O ATOM 86 CB ASP A 134 -3.339 7.165 -0.901 1.00 0.00 C ATOM 87 CG ASP A 134 -4.564 8.078 -1.021 1.00 0.00 C ATOM 88 OD1 ASP A 134 -4.765 8.816 -1.985 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.399 7.975 0.062 1.00 0.00 O ATOM 0 H ASP A 134 -3.630 4.030 -0.798 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.768 6.171 -2.735 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.229 6.874 0.144 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.454 7.743 -1.166 1.00 0.00 H new ATOM 95 N ALA A 135 -1.292 5.338 -3.024 1.00 0.00 N ATOM 96 CA ALA A 135 0.120 4.889 -3.211 1.00 0.00 C ATOM 97 C ALA A 135 1.189 5.721 -2.427 1.00 0.00 C ATOM 98 O ALA A 135 2.118 5.125 -1.876 1.00 0.00 O ATOM 99 CB ALA A 135 0.437 4.890 -4.718 1.00 0.00 C ATOM 0 H ALA A 135 -1.735 5.677 -3.878 1.00 0.00 H new ATOM 0 HA ALA A 135 0.188 3.887 -2.787 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.465 4.564 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.241 4.209 -5.233 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.311 5.897 -5.116 1.00 0.00 H new ATOM 105 N LYS A 136 1.047 7.064 -2.352 1.00 0.00 N ATOM 106 CA LYS A 136 1.910 7.940 -1.503 1.00 0.00 C ATOM 107 C LYS A 136 1.744 7.754 0.045 1.00 0.00 C ATOM 108 O LYS A 136 2.705 8.008 0.777 1.00 0.00 O ATOM 109 CB LYS A 136 1.743 9.428 -1.943 1.00 0.00 C ATOM 110 CG LYS A 136 0.338 10.072 -2.105 1.00 0.00 C ATOM 111 CD LYS A 136 -0.421 10.414 -0.804 1.00 0.00 C ATOM 112 CE LYS A 136 -1.768 11.135 -1.008 1.00 0.00 C ATOM 113 NZ LYS A 136 -1.622 12.532 -1.460 1.00 0.00 N ATOM 0 H LYS A 136 0.336 7.577 -2.873 1.00 0.00 H new ATOM 0 HA LYS A 136 2.936 7.617 -1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.289 10.035 -1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 136 2.253 9.535 -2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.448 10.988 -2.686 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.281 9.394 -2.693 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.600 9.491 -0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 136 0.219 11.040 -0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.359 10.584 -1.739 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.325 11.120 -0.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -2.563 12.959 -1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -1.083 13.071 -0.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -1.117 12.552 -2.369 1.00 0.00 H new ATOM 126 N PHE A 137 0.573 7.296 0.539 1.00 0.00 N ATOM 127 CA PHE A 137 0.355 6.956 1.974 1.00 0.00 C ATOM 128 C PHE A 137 1.027 5.596 2.358 1.00 0.00 C ATOM 129 O PHE A 137 1.770 5.541 3.341 1.00 0.00 O ATOM 130 CB PHE A 137 -1.181 6.957 2.236 1.00 0.00 C ATOM 131 CG PHE A 137 -1.599 6.863 3.717 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.761 5.617 4.337 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.846 8.029 4.450 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.158 5.543 5.670 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.247 7.951 5.782 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.403 6.708 6.390 1.00 0.00 C ATOM 0 H PHE A 137 -0.253 7.149 -0.042 1.00 0.00 H new ATOM 0 HA PHE A 137 0.832 7.700 2.612 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.604 7.869 1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.625 6.120 1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.577 4.711 3.779 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.725 8.994 3.981 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.276 4.580 6.145 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.437 8.854 6.343 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.715 6.648 7.422 1.00 0.00 H new ATOM 146 N ARG A 138 0.750 4.522 1.591 1.00 0.00 N ATOM 147 CA ARG A 138 1.268 3.158 1.859 1.00 0.00 C ATOM 148 C ARG A 138 2.793 3.027 1.508 1.00 0.00 C ATOM 149 O ARG A 138 3.194 3.566 0.469 1.00 0.00 O ATOM 150 CB ARG A 138 0.480 2.131 1.007 1.00 0.00 C ATOM 151 CG ARG A 138 -1.023 2.005 1.343 1.00 0.00 C ATOM 152 CD ARG A 138 -1.761 1.084 0.358 1.00 0.00 C ATOM 153 NE ARG A 138 -3.138 0.819 0.831 1.00 0.00 N ATOM 154 CZ ARG A 138 -4.044 0.073 0.179 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.830 -0.488 -1.009 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.214 -0.116 0.758 1.00 0.00 N ATOM 0 H ARG A 138 0.157 4.573 0.762 1.00 0.00 H new ATOM 0 HA ARG A 138 1.141 2.964 2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.578 2.404 -0.044 1.00 0.00 H new ATOM 0 HB3 ARG A 138 0.945 1.152 1.127 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -1.136 1.617 2.355 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.482 2.994 1.327 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.791 1.546 -0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.219 0.144 0.253 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.420 1.234 1.719 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.933 -0.362 -1.478 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.563 -1.044 -1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.405 0.299 1.670 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.928 -0.677 0.294 1.00 0.00 H new ATOM 169 N PRO A 139 3.661 2.304 2.282 1.00 0.00 N ATOM 170 CA PRO A 139 5.100 2.117 1.946 1.00 0.00 C ATOM 171 C PRO A 139 5.320 1.334 0.616 1.00 0.00 C ATOM 172 O PRO A 139 4.948 0.160 0.497 1.00 0.00 O ATOM 173 CB PRO A 139 5.661 1.379 3.178 1.00 0.00 C ATOM 174 CG PRO A 139 4.682 1.672 4.312 1.00 0.00 C ATOM 175 CD PRO A 139 3.327 1.760 3.612 1.00 0.00 C ATOM 0 HA PRO A 139 5.609 3.062 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 139 5.737 0.308 2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.663 1.732 3.424 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.693 0.883 5.064 1.00 0.00 H new ATOM 0 HG3 PRO A 139 4.929 2.602 4.823 1.00 0.00 H new ATOM 0 HD2 PRO A 139 2.849 0.783 3.538 1.00 0.00 H new ATOM 0 HD3 PRO A 139 2.639 2.411 4.151 1.00 0.00 H new ATOM 183 N ASN A 140 5.909 2.022 -0.380 1.00 0.00 N ATOM 184 CA ASN A 140 6.046 1.492 -1.764 1.00 0.00 C ATOM 185 C ASN A 140 7.165 0.415 -1.834 1.00 0.00 C ATOM 186 O ASN A 140 8.343 0.691 -1.582 1.00 0.00 O ATOM 187 CB ASN A 140 6.329 2.653 -2.759 1.00 0.00 C ATOM 188 CG ASN A 140 5.168 3.656 -2.954 1.00 0.00 C ATOM 189 OD1 ASN A 140 4.129 3.330 -3.526 1.00 0.00 O ATOM 190 ND2 ASN A 140 5.320 4.886 -2.485 1.00 0.00 N ATOM 0 H ASN A 140 6.303 2.955 -0.257 1.00 0.00 H new ATOM 0 HA ASN A 140 5.107 1.017 -2.048 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.206 3.200 -2.413 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.583 2.224 -3.728 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.572 5.571 -2.597 1.00 0.00 H new ATOM 0 HD22 ASN A 140 6.185 5.148 -2.012 1.00 0.00 H new ATOM 197 N GLY A 141 6.748 -0.821 -2.155 1.00 0.00 N ATOM 198 CA GLY A 141 7.638 -2.006 -2.167 1.00 0.00 C ATOM 199 C GLY A 141 7.913 -2.614 -0.770 1.00 0.00 C ATOM 200 O GLY A 141 9.078 -2.848 -0.437 1.00 0.00 O ATOM 0 H GLY A 141 5.784 -1.032 -2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.194 -2.772 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.588 -1.727 -2.622 1.00 0.00 H new ATOM 204 N CYS A 142 6.854 -2.898 0.017 1.00 0.00 N ATOM 205 CA CYS A 142 6.983 -3.510 1.363 1.00 0.00 C ATOM 206 C CYS A 142 6.806 -5.052 1.309 1.00 0.00 C ATOM 207 O CYS A 142 5.933 -5.576 0.606 1.00 0.00 O ATOM 208 CB CYS A 142 5.940 -2.865 2.295 1.00 0.00 C ATOM 209 SG CYS A 142 4.249 -3.164 1.737 1.00 0.00 S ATOM 0 H CYS A 142 5.889 -2.712 -0.258 1.00 0.00 H new ATOM 0 HA CYS A 142 7.986 -3.325 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 142 6.063 -3.260 3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 142 6.118 -1.791 2.349 1.00 0.00 H new ATOM 214 N THR A 143 7.638 -5.765 2.091 1.00 0.00 N ATOM 215 CA THR A 143 7.599 -7.251 2.179 1.00 0.00 C ATOM 216 C THR A 143 6.559 -7.692 3.256 1.00 0.00 C ATOM 217 O THR A 143 6.614 -7.260 4.413 1.00 0.00 O ATOM 218 CB THR A 143 9.037 -7.813 2.413 1.00 0.00 C ATOM 219 OG1 THR A 143 8.989 -9.234 2.335 1.00 0.00 O ATOM 220 CG2 THR A 143 9.730 -7.446 3.743 1.00 0.00 C ATOM 0 H THR A 143 8.354 -5.338 2.679 1.00 0.00 H new ATOM 0 HA THR A 143 7.260 -7.680 1.236 1.00 0.00 H new ATOM 0 HB THR A 143 9.636 -7.339 1.635 1.00 0.00 H new ATOM 0 HG1 THR A 143 9.887 -9.600 2.479 1.00 0.00 H new ATOM 0 HG21 THR A 143 10.720 -7.901 3.775 1.00 0.00 H new ATOM 0 HG22 THR A 143 9.826 -6.363 3.817 1.00 0.00 H new ATOM 0 HG23 THR A 143 9.134 -7.815 4.578 1.00 0.00 H new ATOM 228 N ASP A 144 5.618 -8.563 2.849 1.00 0.00 N ATOM 229 CA ASP A 144 4.542 -9.079 3.738 1.00 0.00 C ATOM 230 C ASP A 144 5.017 -10.359 4.470 1.00 0.00 C ATOM 231 O ASP A 144 5.441 -11.365 3.898 1.00 0.00 O ATOM 232 CB ASP A 144 3.220 -9.293 2.945 1.00 0.00 C ATOM 233 CG ASP A 144 3.237 -10.299 1.776 1.00 0.00 C ATOM 234 OD1 ASP A 144 3.590 -10.005 0.634 1.00 0.00 O ATOM 235 OD2 ASP A 144 2.816 -11.547 2.158 1.00 0.00 O ATOM 236 OXT ASP A 144 4.911 -10.243 5.833 1.00 0.00 O ATOM 0 H ASP A 144 5.575 -8.933 1.899 1.00 0.00 H new ATOM 0 HA ASP A 144 4.324 -8.334 4.504 1.00 0.00 H new ATOM 0 HB2 ASP A 144 2.454 -9.613 3.651 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.906 -8.327 2.551 1.00 0.00 H new