USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 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 Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0742 K(o=-0.074,f=-2.7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -5.382 5.435 6.546 1.00 0.00 N ATOM 39 CA PHE A 3 -5.008 5.787 5.150 1.00 0.00 C ATOM 40 C PHE A 3 -4.533 4.554 4.348 1.00 0.00 C ATOM 41 O PHE A 3 -3.858 4.688 3.319 1.00 0.00 O ATOM 42 CB PHE A 3 -3.933 6.900 5.116 1.00 0.00 C ATOM 43 CG PHE A 3 -4.387 8.211 5.702 1.00 0.00 C ATOM 44 CD1 PHE A 3 -5.113 9.115 4.940 1.00 0.00 C ATOM 45 CD2 PHE A 3 -4.085 8.538 7.014 1.00 0.00 C ATOM 46 CE1 PHE A 3 -5.530 10.319 5.477 1.00 0.00 C ATOM 47 CE2 PHE A 3 -4.500 9.739 7.556 1.00 0.00 C ATOM 48 CZ PHE A 3 -5.223 10.631 6.787 1.00 0.00 C ATOM 0 HA PHE A 3 -5.911 6.166 4.672 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.053 6.557 5.659 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.626 7.063 4.083 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.355 8.875 3.915 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.519 7.846 7.620 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.095 11.014 4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.259 9.981 8.581 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.547 11.570 7.210 1.00 0.00 H new ATOM 58 N PHE A 4 -4.925 3.352 4.815 1.00 0.00 N ATOM 59 CA PHE A 4 -4.553 2.078 4.168 1.00 0.00 C ATOM 60 C PHE A 4 -5.039 1.997 2.711 1.00 0.00 C ATOM 61 O PHE A 4 -4.284 1.584 1.824 1.00 0.00 O ATOM 62 CB PHE A 4 -5.085 0.880 4.982 1.00 0.00 C ATOM 63 CG PHE A 4 -6.559 0.939 5.311 1.00 0.00 C ATOM 64 CD1 PHE A 4 -7.006 1.612 6.438 1.00 0.00 C ATOM 65 CD2 PHE A 4 -7.491 0.325 4.490 1.00 0.00 C ATOM 66 CE1 PHE A 4 -8.353 1.669 6.740 1.00 0.00 C ATOM 67 CE2 PHE A 4 -8.840 0.379 4.787 1.00 0.00 C ATOM 68 CZ PHE A 4 -9.271 1.051 5.914 1.00 0.00 C ATOM 0 H PHE A 4 -5.505 3.237 5.646 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.464 2.038 4.146 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.888 -0.036 4.424 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.522 0.813 5.913 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.293 2.097 7.087 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.160 -0.202 3.608 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -8.688 2.196 7.621 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.556 -0.104 4.138 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.324 1.093 6.149 1.00 0.00 H new ATOM 78 N ALA A 5 -6.296 2.429 2.479 1.00 0.00 N ATOM 79 CA ALA A 5 -6.919 2.421 1.138 1.00 0.00 C ATOM 80 C ALA A 5 -6.084 3.185 0.100 1.00 0.00 C ATOM 81 O ALA A 5 -6.137 2.881 -1.095 1.00 0.00 O ATOM 82 CB ALA A 5 -8.322 3.003 1.213 1.00 0.00 C ATOM 0 H ALA A 5 -6.906 2.792 3.212 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.969 1.383 0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.773 2.993 0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.928 2.405 1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.271 4.029 1.579 1.00 0.00 H new ATOM 88 N GLU A 6 -5.329 4.178 0.578 1.00 0.00 N ATOM 89 CA GLU A 6 -4.454 4.982 -0.275 1.00 0.00 C ATOM 90 C GLU A 6 -3.007 4.503 -0.145 1.00 0.00 C ATOM 91 O GLU A 6 -2.252 4.513 -1.121 1.00 0.00 O ATOM 92 CB GLU A 6 -4.551 6.466 0.096 1.00 0.00 C ATOM 93 CG GLU A 6 -5.854 7.126 -0.335 1.00 0.00 C ATOM 94 CD GLU A 6 -5.921 8.590 0.050 1.00 0.00 C ATOM 95 OE1 GLU A 6 -5.471 9.437 -0.751 1.00 0.00 O1- ATOM 96 OE2 GLU A 6 -6.423 8.892 1.154 1.00 0.00 O ATOM 0 H GLU A 6 -5.308 4.445 1.562 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.777 4.862 -1.309 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.443 6.568 1.176 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.717 7.000 -0.360 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.964 7.033 -1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.692 6.596 0.118 1.00 0.00 H new ATOM 103 N ASP A 7 -2.635 4.085 1.079 1.00 0.00 N ATOM 104 CA ASP A 7 -1.283 3.589 1.381 1.00 0.00 C ATOM 105 C ASP A 7 -1.004 2.211 0.751 1.00 0.00 C ATOM 106 O ASP A 7 0.161 1.849 0.556 1.00 0.00 O ATOM 107 CB ASP A 7 -1.078 3.516 2.899 1.00 0.00 C ATOM 108 CG ASP A 7 0.372 3.720 3.306 1.00 0.00 C ATOM 109 OD1 ASP A 7 0.768 4.884 3.527 1.00 0.00 O1- ATOM 110 OD2 ASP A 7 1.108 2.715 3.402 1.00 0.00 O ATOM 0 H ASP A 7 -3.262 4.082 1.883 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.578 4.295 0.942 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.696 4.273 3.382 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.420 2.546 3.261 1.00 0.00 H new ATOM 115 N VAL A 8 -2.074 1.448 0.437 1.00 0.00 N ATOM 116 CA VAL A 8 -1.946 0.099 -0.171 1.00 0.00 C ATOM 117 C VAL A 8 -1.135 0.100 -1.480 1.00 0.00 C ATOM 118 O VAL A 8 -0.496 -0.903 -1.816 1.00 0.00 O ATOM 119 CB VAL A 8 -3.322 -0.580 -0.433 1.00 0.00 C ATOM 120 CG1 VAL A 8 -3.850 -1.220 0.842 1.00 0.00 C ATOM 121 CG2 VAL A 8 -4.355 0.393 -1.008 1.00 0.00 C ATOM 0 H VAL A 8 -3.038 1.741 0.594 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.402 -0.480 0.575 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.158 -1.354 -1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.813 -1.690 0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.144 -1.974 1.190 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.973 -0.455 1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.297 -0.131 -1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.513 1.212 -0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.992 0.792 -1.955 1.00 0.00 H new ATOM 131 N GLY A 9 -1.170 1.228 -2.207 1.00 0.00 N ATOM 132 CA GLY A 9 -0.432 1.359 -3.468 1.00 0.00 C ATOM 133 C GLY A 9 1.083 1.436 -3.283 1.00 0.00 C ATOM 134 O GLY A 9 1.834 1.297 -4.254 1.00 0.00 O ATOM 0 H GLY A 9 -1.700 2.058 -1.942 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.669 0.509 -4.108 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.773 2.255 -3.988 1.00 0.00 H new ATOM 138 N SER A 10 1.520 1.656 -2.037 1.00 0.00 N ATOM 139 CA SER A 10 2.941 1.754 -1.705 1.00 0.00 C ATOM 140 C SER A 10 3.287 0.818 -0.538 1.00 0.00 C ATOM 141 O SER A 10 4.153 -0.051 -0.674 1.00 0.00 O ATOM 142 CB SER A 10 3.292 3.210 -1.364 1.00 0.00 C ATOM 143 OG SER A 10 2.935 4.082 -2.423 1.00 0.00 O ATOM 0 H SER A 10 0.899 1.770 -1.236 1.00 0.00 H new ATOM 0 HA SER A 10 3.532 1.444 -2.567 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.774 3.508 -0.453 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.360 3.293 -1.165 1.00 0.00 H new ATOM 0 HG SER A 10 3.167 5.003 -2.181 1.00 0.00 H new ATOM 149 N ASN A 11 2.583 1.019 0.598 1.00 0.00 N ATOM 150 CA ASN A 11 2.721 0.237 1.853 1.00 0.00 C ATOM 151 C ASN A 11 4.038 -0.586 1.977 1.00 0.00 C ATOM 152 O ASN A 11 5.140 -0.015 1.941 1.00 0.00 O ATOM 153 CB ASN A 11 1.475 -0.659 2.013 1.00 0.00 C ATOM 154 CG ASN A 11 1.212 -1.060 3.455 1.00 0.00 C ATOM 155 OD1 ASN A 11 1.710 -2.083 3.928 1.00 0.00 O ATOM 156 ND2 ASN A 11 0.426 -0.255 4.160 1.00 0.00 N ATOM 0 H ASN A 11 1.879 1.754 0.672 1.00 0.00 H new ATOM 0 HA ASN A 11 2.789 0.956 2.670 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.604 -0.133 1.624 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.601 -1.558 1.409 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.213 -0.474 5.133 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.035 0.582 3.728 1.00 0.00 H new ATOM 163 N LYS A 12 3.904 -1.924 2.109 1.00 0.00 N ATOM 164 CA LYS A 12 5.040 -2.844 2.268 1.00 0.00 C ATOM 165 C LYS A 12 6.015 -2.784 1.082 1.00 0.00 C ATOM 166 O LYS A 12 7.224 -2.597 1.281 1.00 0.00 O ATOM 167 CB LYS A 12 4.523 -4.282 2.464 1.00 0.00 C ATOM 168 CG LYS A 12 5.400 -5.150 3.368 1.00 0.00 C ATOM 169 CD LYS A 12 5.061 -4.957 4.844 1.00 0.00 C ATOM 170 CE LYS A 12 5.944 -5.812 5.743 1.00 0.00 C ATOM 171 NZ LYS A 12 5.576 -7.256 5.688 1.00 0.00 N1+ ATOM 0 H LYS A 12 2.998 -2.393 2.108 1.00 0.00 H new ATOM 0 HA LYS A 12 5.596 -2.529 3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.518 -4.240 2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.441 -4.762 1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.272 -6.199 3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.449 -4.904 3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.180 -3.907 5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.015 -5.212 5.013 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.986 -5.693 5.445 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.864 -5.458 6.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.204 -7.798 6.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.590 -7.375 5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.677 -7.603 4.713 1.00 0.00 H new ATOM 185 N GLY A 13 5.466 -2.911 -0.145 1.00 0.00 N ATOM 186 CA GLY A 13 6.270 -2.884 -1.374 1.00 0.00 C ATOM 187 C GLY A 13 7.157 -1.651 -1.503 1.00 0.00 C ATOM 188 O GLY A 13 8.238 -1.721 -2.097 1.00 0.00 O ATOM 0 H GLY A 13 4.466 -3.033 -0.305 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.896 -3.775 -1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.603 -2.931 -2.235 1.00 0.00 H new ATOM 192 N ALA A 14 6.691 -0.530 -0.943 1.00 0.00 N ATOM 193 CA ALA A 14 7.440 0.723 -0.967 1.00 0.00 C ATOM 194 C ALA A 14 8.292 0.878 0.294 1.00 0.00 C ATOM 195 O ALA A 14 9.452 1.309 0.216 1.00 0.00 O ATOM 196 CB ALA A 14 6.494 1.900 -1.113 1.00 0.00 C ATOM 0 H ALA A 14 5.792 -0.469 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 14 8.109 0.701 -1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.067 2.827 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.934 1.803 -2.043 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.801 1.916 -0.272 1.00 0.00 H new ATOM 202 N ILE A 15 7.716 0.502 1.457 1.00 0.00 N ATOM 203 CA ILE A 15 8.418 0.601 2.746 1.00 0.00 C ATOM 204 C ILE A 15 9.617 -0.369 2.819 1.00 0.00 C ATOM 205 O ILE A 15 10.606 -0.078 3.499 1.00 0.00 O ATOM 206 CB ILE A 15 7.437 0.401 3.952 1.00 0.00 C ATOM 207 CG1 ILE A 15 7.854 1.282 5.139 1.00 0.00 C ATOM 208 CG2 ILE A 15 7.336 -1.059 4.397 1.00 0.00 C ATOM 209 CD1 ILE A 15 7.257 2.676 5.109 1.00 0.00 C ATOM 0 H ILE A 15 6.769 0.129 1.525 1.00 0.00 H new ATOM 0 HA ILE A 15 8.819 1.612 2.819 1.00 0.00 H new ATOM 0 HB ILE A 15 6.449 0.702 3.602 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.558 0.790 6.066 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.941 1.363 5.155 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.643 -1.137 5.235 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.974 -1.668 3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.319 -1.414 4.705 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.598 3.237 5.979 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.574 3.188 4.200 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.169 2.606 5.126 1.00 0.00 H new ATOM 221 N ILE A 16 9.515 -1.516 2.117 1.00 0.00 N ATOM 222 CA ILE A 16 10.603 -2.502 2.089 1.00 0.00 C ATOM 223 C ILE A 16 11.680 -2.078 1.065 1.00 0.00 C ATOM 224 O ILE A 16 12.880 -2.208 1.325 1.00 0.00 O ATOM 225 CB ILE A 16 10.067 -3.958 1.820 1.00 0.00 C ATOM 226 CG1 ILE A 16 11.121 -5.020 2.185 1.00 0.00 C ATOM 227 CG2 ILE A 16 9.594 -4.163 0.377 1.00 0.00 C ATOM 228 CD1 ILE A 16 11.098 -5.432 3.644 1.00 0.00 C ATOM 0 H ILE A 16 8.696 -1.777 1.568 1.00 0.00 H new ATOM 0 HA ILE A 16 11.068 -2.528 3.074 1.00 0.00 H new ATOM 0 HB ILE A 16 9.199 -4.081 2.467 1.00 0.00 H new ATOM 0 HG12 ILE A 16 10.963 -5.903 1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 16 12.111 -4.634 1.942 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.236 -5.185 0.253 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.785 -3.466 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.424 -3.984 -0.307 1.00 0.00 H new ATOM 0 HD11 ILE A 16 11.868 -6.182 3.822 1.00 0.00 H new ATOM 0 HD12 ILE A 16 11.288 -4.561 4.271 1.00 0.00 H new ATOM 0 HD13 ILE A 16 10.121 -5.850 3.889 1.00 0.00 H new ATOM 240 N GLY A 17 11.220 -1.572 -0.093 1.00 0.00 N ATOM 241 CA GLY A 17 12.115 -1.100 -1.149 1.00 0.00 C ATOM 242 C GLY A 17 12.823 0.200 -0.790 1.00 0.00 C ATOM 243 O GLY A 17 14.018 0.353 -1.058 1.00 0.00 O ATOM 0 H GLY A 17 10.229 -1.482 -0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.860 -1.868 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.543 -0.955 -2.065 1.00 0.00 H new ATOM 247 N LEU A 18 12.074 1.131 -0.183 1.00 0.00 N ATOM 248 CA LEU A 18 12.616 2.430 0.219 1.00 0.00 C ATOM 249 C LEU A 18 12.874 2.469 1.726 1.00 0.00 C ATOM 250 O LEU A 18 14.046 2.654 2.118 1.00 0.00 O ATOM 251 CB LEU A 18 11.660 3.563 -0.187 1.00 0.00 C ATOM 252 CG LEU A 18 11.515 3.799 -1.697 1.00 0.00 C ATOM 253 CD1 LEU A 18 10.436 2.902 -2.289 1.00 0.00 C ATOM 254 CD2 LEU A 18 11.204 5.262 -1.977 1.00 0.00 C ATOM 255 OXT LEU A 18 11.907 2.302 2.501 1.00 0.00 O1- ATOM 0 H LEU A 18 11.087 1.004 0.040 1.00 0.00 H new ATOM 0 HA LEU A 18 13.566 2.574 -0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.674 3.348 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 18 12.004 4.488 0.276 1.00 0.00 H new ATOM 0 HG LEU A 18 12.462 3.546 -2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.354 3.089 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.700 1.857 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.481 3.116 -1.809 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.104 5.414 -3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.272 5.537 -1.484 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.013 5.885 -1.596 1.00 0.00 H new