USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 82 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 6 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 ASN : amide:sc= -0.319 K(o=-0.32,f=-2.5!) USER MOD Set 2.1: A 1 ALA N :NH3+ 171:sc= 1.26 (180deg=0.0065) USER MOD Set 2.2: A 3 GLN : amide:sc= -0.241! C(o=1!,f=-12!) USER MOD Single : A 5 THR OG1 : rot -29:sc= 0.0112 USER MOD Single : A 10 SER OG : rot -31:sc= -2.39! USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.415 2.891 1.405 1.00 1.56 N ATOM 2 CA ALA A 1 7.740 3.140 0.791 1.00 1.52 C ATOM 3 C ALA A 1 7.895 2.329 -0.492 1.00 1.41 C ATOM 4 O ALA A 1 7.741 2.859 -1.593 1.00 1.82 O ATOM 5 CB ALA A 1 8.854 2.811 1.774 1.00 1.85 C ATOM 0 H1 ALA A 1 6.382 3.327 2.349 1.00 1.56 H new ATOM 0 H2 ALA A 1 5.672 3.305 0.807 1.00 1.56 H new ATOM 0 H3 ALA A 1 6.259 1.866 1.491 1.00 1.56 H new ATOM 0 HA ALA A 1 7.810 4.198 0.537 1.00 1.52 H new ATOM 0 HB1 ALA A 1 9.820 3.000 1.306 1.00 1.85 H new ATOM 0 HB2 ALA A 1 8.753 3.436 2.661 1.00 1.85 H new ATOM 0 HB3 ALA A 1 8.789 1.761 2.060 1.00 1.85 H new ATOM 13 N PHE A 2 8.184 1.038 -0.346 1.00 1.39 N ATOM 14 CA PHE A 2 8.283 0.139 -1.491 1.00 1.50 C ATOM 15 C PHE A 2 6.900 -0.065 -2.085 1.00 1.32 C ATOM 16 O PHE A 2 6.720 -0.128 -3.299 1.00 1.65 O ATOM 17 CB PHE A 2 8.864 -1.213 -1.065 1.00 1.72 C ATOM 18 CG PHE A 2 10.182 -1.117 -0.353 1.00 1.94 C ATOM 19 CD1 PHE A 2 11.372 -1.131 -1.065 1.00 2.24 C ATOM 20 CD2 PHE A 2 10.233 -1.008 1.026 1.00 2.29 C ATOM 21 CE1 PHE A 2 12.586 -1.034 -0.415 1.00 2.82 C ATOM 22 CE2 PHE A 2 11.444 -0.912 1.681 1.00 2.71 C ATOM 23 CZ PHE A 2 12.621 -0.953 0.966 1.00 2.97 C ATOM 0 H PHE A 2 8.354 0.592 0.555 1.00 1.39 H new ATOM 0 HA PHE A 2 8.946 0.582 -2.234 1.00 1.50 H new ATOM 0 HB2 PHE A 2 8.148 -1.715 -0.415 1.00 1.72 H new ATOM 0 HB3 PHE A 2 8.986 -1.839 -1.949 1.00 1.72 H new ATOM 0 HD1 PHE A 2 11.349 -1.219 -2.141 1.00 2.24 H new ATOM 0 HD2 PHE A 2 9.315 -0.998 1.595 1.00 2.29 H new ATOM 0 HE1 PHE A 2 13.505 -1.021 -0.982 1.00 2.82 H new ATOM 0 HE2 PHE A 2 11.469 -0.805 2.755 1.00 2.71 H new ATOM 0 HZ PHE A 2 13.569 -0.922 1.482 1.00 2.97 H new ATOM 33 N GLN A 3 5.935 -0.160 -1.191 1.00 1.01 N ATOM 34 CA GLN A 3 4.542 -0.295 -1.541 1.00 1.01 C ATOM 35 C GLN A 3 3.876 1.078 -1.508 1.00 0.79 C ATOM 36 O GLN A 3 4.386 1.994 -0.858 1.00 0.69 O ATOM 37 CB GLN A 3 3.859 -1.249 -0.551 1.00 1.10 C ATOM 38 CG GLN A 3 3.900 -0.795 0.905 1.00 1.04 C ATOM 39 CD GLN A 3 5.286 -0.834 1.527 1.00 1.51 C ATOM 40 OE1 GLN A 3 6.030 0.149 1.493 1.00 2.06 O ATOM 41 NE2 GLN A 3 5.648 -1.975 2.084 1.00 2.12 N ATOM 0 H GLN A 3 6.104 -0.145 -0.185 1.00 1.01 H new ATOM 0 HA GLN A 3 4.449 -0.706 -2.546 1.00 1.01 H new ATOM 0 HB2 GLN A 3 2.818 -1.375 -0.849 1.00 1.10 H new ATOM 0 HB3 GLN A 3 4.333 -2.228 -0.625 1.00 1.10 H new ATOM 0 HG2 GLN A 3 3.513 0.222 0.969 1.00 1.04 H new ATOM 0 HG3 GLN A 3 3.232 -1.427 1.491 1.00 1.04 H new ATOM 0 HE21 GLN A 3 5.004 -2.766 2.092 1.00 2.12 H new ATOM 0 HE22 GLN A 3 6.572 -2.066 2.506 1.00 2.12 H new ATOM 65 N THR A 5 2.243 3.404 -0.015 1.00 0.94 N ATOM 66 CA THR A 5 1.899 3.831 1.346 1.00 1.16 C ATOM 67 C THR A 5 1.427 2.670 2.228 1.00 1.27 C ATOM 68 O THR A 5 1.512 1.504 1.832 1.00 2.15 O ATOM 69 CB THR A 5 0.871 4.997 1.376 1.00 1.66 C ATOM 70 OG1 THR A 5 -0.355 4.636 0.731 1.00 1.97 O ATOM 71 CG2 THR A 5 1.446 6.236 0.707 1.00 1.90 C ATOM 0 HA THR A 5 2.830 4.209 1.768 1.00 1.16 H new ATOM 0 HB THR A 5 0.660 5.213 2.423 1.00 1.66 H new ATOM 0 HG1 THR A 5 -0.175 3.968 0.037 1.00 1.97 H new ATOM 0 HG21 THR A 5 0.711 7.041 0.738 1.00 1.90 H new ATOM 0 HG22 THR A 5 2.348 6.548 1.233 1.00 1.90 H new ATOM 0 HG23 THR A 5 1.691 6.009 -0.330 1.00 1.90 H new ATOM 79 N THR A 6 0.964 3.006 3.433 1.00 1.06 N ATOM 80 CA THR A 6 0.532 2.028 4.429 1.00 1.26 C ATOM 81 C THR A 6 -0.421 0.978 3.840 1.00 0.96 C ATOM 82 O THR A 6 -1.530 1.296 3.399 1.00 1.13 O ATOM 83 CB THR A 6 -0.137 2.746 5.629 1.00 1.84 C ATOM 84 OG1 THR A 6 -0.756 1.806 6.518 1.00 2.43 O ATOM 85 CG2 THR A 6 -1.167 3.761 5.153 1.00 2.19 C ATOM 0 H THR A 6 0.878 3.973 3.746 1.00 1.06 H new ATOM 0 HA THR A 6 1.422 1.500 4.771 1.00 1.26 H new ATOM 0 HB THR A 6 0.649 3.271 6.172 1.00 1.84 H new ATOM 0 HG1 THR A 6 -1.169 2.286 7.266 1.00 2.43 H new ATOM 0 HG21 THR A 6 -1.621 4.250 6.015 1.00 2.19 H new ATOM 0 HG22 THR A 6 -0.679 4.508 4.527 1.00 2.19 H new ATOM 0 HG23 THR A 6 -1.939 3.252 4.576 1.00 2.19 H new ATOM 93 N PRO A 7 0.035 -0.289 3.782 1.00 0.81 N ATOM 94 CA PRO A 7 -0.780 -1.420 3.319 1.00 0.78 C ATOM 95 C PRO A 7 -2.064 -1.599 4.120 1.00 0.74 C ATOM 96 O PRO A 7 -2.162 -1.173 5.273 1.00 1.23 O ATOM 97 CB PRO A 7 0.140 -2.624 3.515 1.00 1.12 C ATOM 98 CG PRO A 7 1.504 -2.051 3.433 1.00 1.14 C ATOM 99 CD PRO A 7 1.406 -0.717 4.113 1.00 1.10 C ATOM 0 HA PRO A 7 -1.113 -1.276 2.291 1.00 0.78 H new ATOM 0 HB2 PRO A 7 -0.033 -3.106 4.477 1.00 1.12 H new ATOM 0 HB3 PRO A 7 -0.022 -3.380 2.746 1.00 1.12 H new ATOM 0 HG2 PRO A 7 2.232 -2.694 3.928 1.00 1.14 H new ATOM 0 HG3 PRO A 7 1.825 -1.943 2.397 1.00 1.14 H new ATOM 0 HD2 PRO A 7 1.557 -0.798 5.189 1.00 1.10 H new ATOM 0 HD3 PRO A 7 2.151 -0.015 3.739 1.00 1.10 H new ATOM 107 N GLY A 8 -3.038 -2.242 3.496 1.00 0.74 N ATOM 108 CA GLY A 8 -4.333 -2.429 4.113 1.00 0.79 C ATOM 109 C GLY A 8 -5.343 -1.413 3.624 1.00 0.74 C ATOM 110 O GLY A 8 -6.501 -1.740 3.374 1.00 1.17 O ATOM 0 H GLY A 8 -2.952 -2.642 2.562 1.00 0.74 H new ATOM 0 HA2 GLY A 8 -4.696 -3.434 3.898 1.00 0.79 H new ATOM 0 HA3 GLY A 8 -4.234 -2.351 5.196 1.00 0.79 H new ATOM 114 N ASN A 9 -4.883 -0.186 3.461 1.00 1.05 N ATOM 115 CA ASN A 9 -5.741 0.915 3.042 1.00 1.38 C ATOM 116 C ASN A 9 -5.065 1.705 1.930 1.00 1.13 C ATOM 117 O ASN A 9 -5.350 2.882 1.712 1.00 1.89 O ATOM 118 CB ASN A 9 -6.057 1.828 4.236 1.00 2.39 C ATOM 119 CG ASN A 9 -4.813 2.371 4.916 1.00 3.21 C ATOM 120 OD1 ASN A 9 -4.317 3.445 4.575 1.00 3.66 O ATOM 121 ND2 ASN A 9 -4.303 1.638 5.896 1.00 3.96 N ATOM 0 H ASN A 9 -3.910 0.078 3.614 1.00 1.05 H new ATOM 0 HA ASN A 9 -6.679 0.509 2.663 1.00 1.38 H new ATOM 0 HB2 ASN A 9 -6.671 2.662 3.896 1.00 2.39 H new ATOM 0 HB3 ASN A 9 -6.649 1.273 4.964 1.00 2.39 H new ATOM 0 HD21 ASN A 9 -3.473 1.959 6.394 1.00 3.96 H new ATOM 0 HD22 ASN A 9 -4.741 0.753 6.152 1.00 3.96 H new ATOM 128 N SER A 10 -4.178 1.032 1.219 1.00 0.88 N ATOM 129 CA SER A 10 -3.387 1.659 0.175 1.00 1.64 C ATOM 130 C SER A 10 -4.215 1.876 -1.090 1.00 1.50 C ATOM 131 O SER A 10 -5.127 1.101 -1.384 1.00 2.03 O ATOM 132 CB SER A 10 -2.199 0.768 -0.149 1.00 2.42 C ATOM 133 OG SER A 10 -1.709 0.141 1.020 1.00 2.86 O ATOM 0 H SER A 10 -3.986 0.039 1.348 1.00 0.88 H new ATOM 0 HA SER A 10 -3.048 2.631 0.533 1.00 1.64 H new ATOM 0 HB2 SER A 10 -2.493 0.012 -0.877 1.00 2.42 H new ATOM 0 HB3 SER A 10 -1.408 1.361 -0.608 1.00 2.42 H new ATOM 0 HG SER A 10 -1.859 0.725 1.792 1.00 2.86 H new ATOM 154 N GLY A 12 -4.063 1.159 -4.312 1.00 1.50 N ATOM 155 CA GLY A 12 -3.488 0.367 -5.382 1.00 1.81 C ATOM 156 C GLY A 12 -3.314 -1.086 -4.994 1.00 1.34 C ATOM 157 O GLY A 12 -3.965 -1.969 -5.551 1.00 1.56 O ATOM 0 HA2 GLY A 12 -4.128 0.431 -6.262 1.00 1.81 H new ATOM 0 HA3 GLY A 12 -2.520 0.785 -5.660 1.00 1.81 H new ATOM 161 N VAL A 13 -2.434 -1.336 -4.037 1.00 1.06 N ATOM 162 CA VAL A 13 -2.194 -2.692 -3.562 1.00 0.94 C ATOM 163 C VAL A 13 -3.000 -2.957 -2.295 1.00 0.94 C ATOM 164 O VAL A 13 -3.940 -3.753 -2.309 1.00 1.85 O ATOM 165 CB VAL A 13 -0.694 -2.933 -3.295 1.00 1.42 C ATOM 166 CG1 VAL A 13 -0.455 -4.339 -2.768 1.00 2.01 C ATOM 167 CG2 VAL A 13 0.114 -2.696 -4.562 1.00 1.99 C ATOM 0 H VAL A 13 -1.874 -0.620 -3.574 1.00 1.06 H new ATOM 0 HA VAL A 13 -2.515 -3.383 -4.342 1.00 0.94 H new ATOM 0 HB VAL A 13 -0.366 -2.225 -2.534 1.00 1.42 H new ATOM 0 HG11 VAL A 13 0.610 -4.484 -2.588 1.00 2.01 H new ATOM 0 HG12 VAL A 13 -1.003 -4.476 -1.836 1.00 2.01 H new ATOM 0 HG13 VAL A 13 -0.801 -5.066 -3.502 1.00 2.01 H new ATOM 0 HG21 VAL A 13 1.170 -2.870 -4.358 1.00 1.99 H new ATOM 0 HG22 VAL A 13 -0.222 -3.380 -5.341 1.00 1.99 H new ATOM 0 HG23 VAL A 13 -0.026 -1.668 -4.896 1.00 1.99 H new ATOM 177 N GLY A 14 -2.635 -2.293 -1.207 1.00 0.93 N ATOM 178 CA GLY A 14 -3.417 -2.380 0.011 1.00 1.12 C ATOM 179 C GLY A 14 -3.392 -3.757 0.636 1.00 1.65 C ATOM 180 O GLY A 14 -4.438 -4.308 0.981 1.00 2.10 O ATOM 0 H GLY A 14 -1.811 -1.695 -1.146 1.00 0.93 H new ATOM 0 HA2 GLY A 14 -3.039 -1.654 0.731 1.00 1.12 H new ATOM 0 HA3 GLY A 14 -4.449 -2.105 -0.207 1.00 1.12 H new ATOM 184 N HIS A 15 -2.201 -4.310 0.791 1.00 1.91 N ATOM 185 CA HIS A 15 -2.038 -5.605 1.433 1.00 2.63 C ATOM 186 C HIS A 15 -0.604 -5.774 1.901 1.00 2.88 C ATOM 187 O HIS A 15 0.284 -5.937 1.045 1.00 3.11 O ATOM 188 CB HIS A 15 -2.420 -6.751 0.488 1.00 3.38 C ATOM 189 CG HIS A 15 -2.303 -8.109 1.120 1.00 4.23 C ATOM 190 ND1 HIS A 15 -3.294 -8.666 1.897 1.00 4.85 N ATOM 191 CD2 HIS A 15 -1.294 -9.014 1.100 1.00 4.97 C ATOM 192 CE1 HIS A 15 -2.900 -9.849 2.330 1.00 5.75 C ATOM 193 NE2 HIS A 15 -1.692 -10.083 1.860 1.00 5.86 N ATOM 194 OXT HIS A 15 -0.374 -5.751 3.119 1.00 3.39 O ATOM 0 H HIS A 15 -1.329 -3.881 0.480 1.00 1.91 H new ATOM 0 HA HIS A 15 -2.707 -5.641 2.292 1.00 2.63 H new ATOM 0 HB2 HIS A 15 -3.445 -6.604 0.146 1.00 3.38 H new ATOM 0 HB3 HIS A 15 -1.781 -6.713 -0.394 1.00 3.38 H new ATOM 0 HD2 HIS A 15 -0.352 -8.912 0.582 1.00 4.97 H new ATOM 0 HE1 HIS A 15 -3.471 -10.513 2.962 1.00 5.75 H new ATOM 0 HE2 HIS A 15 -1.142 -10.924 2.034 1.00 5.86 H new