USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 1 THR N :NH3+ -107:sc= 0.888 (180deg=0.0606) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.147 USER MOD Single : A 3 HIS : no HE2:sc= 0.223 K(o=0.22,f=-3.4!) USER MOD Single : A 5 MET CE :methyl 177:sc= 0 (180deg=-0.00941) USER MOD Single : A 9 MET CE :methyl 172:sc= 0 (180deg=-0.0105) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 MET CE :methyl -173:sc= 0 (180deg=-0.0594) USER MOD Single : A 12 ASN : amide:sc= -0.0971 X(o=-0.097,f=-0.0093) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.187 USER MOD Single : A 23 GLN : amide:sc= 0.302 X(o=0.3,f=-0.0084) USER MOD Single : A 29 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.0026) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.158 18.993 7.471 1.00 0.00 N ATOM 2 CA THR A 1 -4.800 19.017 8.028 1.00 0.00 C ATOM 3 C THR A 1 -3.970 18.005 7.253 1.00 0.00 C ATOM 4 O THR A 1 -4.493 17.470 6.278 1.00 0.00 O ATOM 5 CB THR A 1 -4.874 18.695 9.529 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.216 18.891 9.941 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.949 19.605 10.341 1.00 0.00 C ATOM 0 H1 THR A 1 -6.320 19.856 6.913 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.268 18.159 6.859 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.850 18.947 8.246 1.00 0.00 H new ATOM 0 HA THR A 1 -4.330 19.996 7.932 1.00 0.00 H new ATOM 0 HB THR A 1 -4.553 17.667 9.699 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.297 18.691 10.897 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.025 19.351 11.398 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.920 19.468 10.008 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.242 20.645 10.196 1.00 0.00 H new ATOM 14 N GLY A 2 -2.735 17.734 7.683 1.00 0.00 N ATOM 15 CA GLY A 2 -1.836 16.850 6.962 1.00 0.00 C ATOM 16 C GLY A 2 -1.120 17.618 5.853 1.00 0.00 C ATOM 17 O GLY A 2 -1.565 18.693 5.449 1.00 0.00 O ATOM 0 H GLY A 2 -2.338 18.123 8.538 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.105 16.423 7.649 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.397 16.018 6.535 1.00 0.00 H new ATOM 20 N HIS A 3 0.010 17.072 5.402 1.00 0.00 N ATOM 21 CA HIS A 3 0.885 17.502 4.317 1.00 0.00 C ATOM 22 C HIS A 3 2.078 16.539 4.374 1.00 0.00 C ATOM 23 O HIS A 3 1.968 15.489 5.008 1.00 0.00 O ATOM 24 CB HIS A 3 1.264 18.994 4.418 1.00 0.00 C ATOM 25 CG HIS A 3 0.507 19.885 3.460 1.00 0.00 C ATOM 26 ND1 HIS A 3 -0.737 20.435 3.694 1.00 0.00 N ATOM 27 CD2 HIS A 3 0.891 20.233 2.193 1.00 0.00 C ATOM 28 CE1 HIS A 3 -1.099 21.127 2.600 1.00 0.00 C ATOM 29 NE2 HIS A 3 -0.125 21.015 1.674 1.00 0.00 N ATOM 0 H HIS A 3 0.372 16.224 5.838 1.00 0.00 H new ATOM 0 HA HIS A 3 0.398 17.451 3.343 1.00 0.00 H new ATOM 0 HB2 HIS A 3 1.083 19.336 5.437 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.332 19.101 4.231 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -1.286 20.334 4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.808 19.952 1.696 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.018 21.681 2.482 1.00 0.00 H new ATOM 37 N ARG A 4 3.190 16.870 3.718 1.00 0.00 N ATOM 38 CA ARG A 4 4.423 16.104 3.680 1.00 0.00 C ATOM 39 C ARG A 4 4.248 14.761 2.981 1.00 0.00 C ATOM 40 O ARG A 4 4.740 14.619 1.865 1.00 0.00 O ATOM 41 CB ARG A 4 5.105 16.017 5.044 1.00 0.00 C ATOM 42 CG ARG A 4 5.384 17.416 5.594 1.00 0.00 C ATOM 43 CD ARG A 4 6.783 17.484 6.195 1.00 0.00 C ATOM 44 NE ARG A 4 6.928 16.641 7.394 1.00 0.00 N ATOM 45 CZ ARG A 4 8.049 16.550 8.131 1.00 0.00 C ATOM 46 NH1 ARG A 4 9.122 17.277 7.801 1.00 0.00 N ATOM 47 NH2 ARG A 4 8.093 15.735 9.192 1.00 0.00 N ATOM 0 H ARG A 4 3.252 17.728 3.170 1.00 0.00 H new ATOM 0 HA ARG A 4 5.123 16.660 3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.472 15.466 5.739 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.039 15.462 4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.288 18.153 4.796 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.643 17.669 6.352 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.511 17.172 5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.014 18.518 6.453 1.00 0.00 H new ATOM 0 HE ARG A 4 6.122 16.088 7.686 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.088 17.898 6.993 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.974 17.210 8.358 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.275 15.181 9.444 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.945 15.668 9.749 1.00 0.00 H new ATOM 58 N MET A 5 3.523 13.824 3.598 1.00 0.00 N ATOM 59 CA MET A 5 3.131 12.568 2.968 1.00 0.00 C ATOM 60 C MET A 5 1.621 12.286 3.032 1.00 0.00 C ATOM 61 O MET A 5 1.182 11.308 2.442 1.00 0.00 O ATOM 62 CB MET A 5 4.088 11.429 3.361 1.00 0.00 C ATOM 63 CG MET A 5 3.709 10.036 2.840 1.00 0.00 C ATOM 64 SD MET A 5 4.987 8.761 3.018 1.00 0.00 S ATOM 65 CE MET A 5 5.097 8.639 4.817 1.00 0.00 C ATOM 0 H MET A 5 3.190 13.920 4.557 1.00 0.00 H new ATOM 0 HA MET A 5 3.266 12.661 1.890 1.00 0.00 H new ATOM 0 HB2 MET A 5 5.086 11.675 2.997 1.00 0.00 H new ATOM 0 HB3 MET A 5 4.147 11.387 4.449 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.813 9.703 3.363 1.00 0.00 H new ATOM 0 HG3 MET A 5 3.449 10.120 1.785 1.00 0.00 H new ATOM 0 HE1 MET A 5 5.805 7.855 5.086 1.00 0.00 H new ATOM 0 HE2 MET A 5 5.436 9.591 5.226 1.00 0.00 H new ATOM 0 HE3 MET A 5 4.116 8.397 5.226 1.00 0.00 H new ATOM 73 N ALA A 6 0.811 13.171 3.641 1.00 0.00 N ATOM 74 CA ALA A 6 -0.649 13.009 3.757 1.00 0.00 C ATOM 75 C ALA A 6 -1.346 12.505 2.500 1.00 0.00 C ATOM 76 O ALA A 6 -2.329 11.771 2.571 1.00 0.00 O ATOM 77 CB ALA A 6 -1.319 14.351 4.018 1.00 0.00 C ATOM 0 H ALA A 6 1.157 14.029 4.071 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.751 12.282 4.563 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.397 14.210 4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.936 14.774 4.947 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.104 15.031 3.194 1.00 0.00 H new ATOM 83 N TRP A 7 -0.895 13.025 1.360 1.00 0.00 N ATOM 84 CA TRP A 7 -1.437 12.708 0.052 1.00 0.00 C ATOM 85 C TRP A 7 -1.557 11.193 -0.158 1.00 0.00 C ATOM 86 O TRP A 7 -2.442 10.766 -0.899 1.00 0.00 O ATOM 87 CB TRP A 7 -0.611 13.429 -1.028 1.00 0.00 C ATOM 88 CG TRP A 7 0.871 13.518 -0.796 1.00 0.00 C ATOM 89 CD1 TRP A 7 1.506 14.544 -0.177 1.00 0.00 C ATOM 90 CD2 TRP A 7 1.891 12.493 -1.018 1.00 0.00 C ATOM 91 NE1 TRP A 7 2.841 14.239 -0.041 1.00 0.00 N ATOM 92 CE2 TRP A 7 3.121 12.968 -0.483 1.00 0.00 C ATOM 93 CE3 TRP A 7 1.890 11.179 -1.531 1.00 0.00 C ATOM 94 CZ2 TRP A 7 4.257 12.156 -0.354 1.00 0.00 C ATOM 95 CZ3 TRP A 7 3.022 10.350 -1.407 1.00 0.00 C ATOM 96 CH2 TRP A 7 4.178 10.816 -0.755 1.00 0.00 C ATOM 0 H TRP A 7 -0.125 13.693 1.326 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.460 13.077 -0.025 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.777 12.922 -1.978 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -1.000 14.442 -1.135 1.00 0.00 H new ATOM 0 HD1 TRP A 7 1.037 15.458 0.157 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.538 14.878 0.341 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.007 10.803 -2.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 5.176 12.556 0.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.002 9.350 -1.815 1.00 0.00 H new ATOM 0 HH2 TRP A 7 5.001 10.144 -0.564 1.00 0.00 H new ATOM 104 N ASP A 8 -0.712 10.405 0.515 1.00 0.00 N ATOM 105 CA ASP A 8 -0.889 8.970 0.653 1.00 0.00 C ATOM 106 C ASP A 8 -1.026 8.594 2.128 1.00 0.00 C ATOM 107 O ASP A 8 -0.807 9.410 3.019 1.00 0.00 O ATOM 108 CB ASP A 8 0.269 8.221 -0.030 1.00 0.00 C ATOM 109 CG ASP A 8 -0.118 6.816 -0.483 1.00 0.00 C ATOM 110 OD1 ASP A 8 -1.190 6.341 -0.036 1.00 0.00 O ATOM 111 OD2 ASP A 8 0.655 6.257 -1.284 1.00 0.00 O ATOM 0 H ASP A 8 0.123 10.758 0.983 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.810 8.670 0.153 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.608 8.795 -0.892 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.110 8.156 0.660 1.00 0.00 H new ATOM 115 N MET A 9 -1.393 7.341 2.392 1.00 0.00 N ATOM 116 CA MET A 9 -1.457 6.715 3.697 1.00 0.00 C ATOM 117 C MET A 9 -2.636 7.248 4.531 1.00 0.00 C ATOM 118 O MET A 9 -3.540 6.490 4.871 1.00 0.00 O ATOM 119 CB MET A 9 -0.094 6.820 4.381 1.00 0.00 C ATOM 120 CG MET A 9 0.365 5.453 4.898 1.00 0.00 C ATOM 121 SD MET A 9 -0.735 4.566 6.032 1.00 0.00 S ATOM 122 CE MET A 9 -1.108 3.104 5.036 1.00 0.00 C ATOM 0 H MET A 9 -1.670 6.701 1.647 1.00 0.00 H new ATOM 0 HA MET A 9 -1.670 5.652 3.586 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.641 7.213 3.678 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.152 7.526 5.210 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.544 4.812 4.035 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.323 5.589 5.399 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.660 2.384 5.640 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.711 3.394 4.175 1.00 0.00 H new ATOM 0 HE3 MET A 9 -0.178 2.651 4.692 1.00 0.00 H new ATOM 130 N MET A 10 -2.648 8.552 4.842 1.00 0.00 N ATOM 131 CA MET A 10 -3.796 9.221 5.447 1.00 0.00 C ATOM 132 C MET A 10 -5.006 9.098 4.524 1.00 0.00 C ATOM 133 O MET A 10 -6.090 8.716 4.959 1.00 0.00 O ATOM 134 CB MET A 10 -3.467 10.702 5.691 1.00 0.00 C ATOM 135 CG MET A 10 -2.898 10.965 7.090 1.00 0.00 C ATOM 136 SD MET A 10 -4.074 11.682 8.275 1.00 0.00 S ATOM 137 CE MET A 10 -5.354 10.406 8.325 1.00 0.00 C ATOM 0 H MET A 10 -1.854 9.171 4.678 1.00 0.00 H new ATOM 0 HA MET A 10 -4.027 8.749 6.402 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.748 11.037 4.943 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.370 11.297 5.554 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.524 10.025 7.496 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.044 11.636 6.998 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.143 10.709 9.013 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.773 10.272 7.328 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.918 9.466 8.664 1.00 0.00 H new ATOM 145 N MET A 11 -4.827 9.454 3.250 1.00 0.00 N ATOM 146 CA MET A 11 -5.885 9.355 2.265 1.00 0.00 C ATOM 147 C MET A 11 -6.293 7.890 2.081 1.00 0.00 C ATOM 148 O MET A 11 -5.485 7.052 1.690 1.00 0.00 O ATOM 149 CB MET A 11 -5.404 9.980 0.951 1.00 0.00 C ATOM 150 CG MET A 11 -5.307 11.508 1.048 1.00 0.00 C ATOM 151 SD MET A 11 -6.856 12.427 1.269 1.00 0.00 S ATOM 152 CE MET A 11 -7.683 12.103 -0.304 1.00 0.00 C ATOM 0 H MET A 11 -3.947 9.816 2.882 1.00 0.00 H new ATOM 0 HA MET A 11 -6.767 9.900 2.603 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.429 9.570 0.689 1.00 0.00 H new ATOM 0 HB3 MET A 11 -6.089 9.710 0.148 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.648 11.752 1.881 1.00 0.00 H new ATOM 0 HG3 MET A 11 -4.824 11.874 0.142 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.591 12.702 -0.368 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.017 12.365 -1.126 1.00 0.00 H new ATOM 0 HE3 MET A 11 -7.941 11.046 -0.369 1.00 0.00 H new ATOM 160 N ASN A 12 -7.565 7.590 2.338 1.00 0.00 N ATOM 161 CA ASN A 12 -8.180 6.309 2.024 1.00 0.00 C ATOM 162 C ASN A 12 -8.684 6.360 0.585 1.00 0.00 C ATOM 163 O ASN A 12 -9.761 6.889 0.322 1.00 0.00 O ATOM 164 CB ASN A 12 -9.343 6.063 2.982 1.00 0.00 C ATOM 165 CG ASN A 12 -10.245 4.910 2.538 1.00 0.00 C ATOM 166 OD1 ASN A 12 -11.464 5.014 2.595 1.00 0.00 O ATOM 167 ND2 ASN A 12 -9.666 3.797 2.093 1.00 0.00 N ATOM 0 H ASN A 12 -8.208 8.247 2.780 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.459 5.499 2.132 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.950 5.848 3.976 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.938 6.972 3.064 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -10.240 3.009 1.791 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -8.649 3.732 2.054 1.00 0.00 H new ATOM 173 N TRP A 13 -7.899 5.809 -0.336 1.00 0.00 N ATOM 174 CA TRP A 13 -8.280 5.620 -1.729 1.00 0.00 C ATOM 175 C TRP A 13 -8.862 4.212 -1.865 1.00 0.00 C ATOM 176 O TRP A 13 -10.072 4.015 -1.801 1.00 0.00 O ATOM 177 CB TRP A 13 -7.062 5.893 -2.635 1.00 0.00 C ATOM 178 CG TRP A 13 -5.694 5.661 -2.046 1.00 0.00 C ATOM 179 CD1 TRP A 13 -5.060 6.505 -1.197 1.00 0.00 C ATOM 180 CD2 TRP A 13 -4.795 4.516 -2.203 1.00 0.00 C ATOM 181 NE1 TRP A 13 -3.835 5.975 -0.838 1.00 0.00 N ATOM 182 CE2 TRP A 13 -3.638 4.735 -1.399 1.00 0.00 C ATOM 183 CE3 TRP A 13 -4.852 3.297 -2.911 1.00 0.00 C ATOM 184 CZ2 TRP A 13 -2.599 3.799 -1.302 1.00 0.00 C ATOM 185 CZ3 TRP A 13 -3.832 2.338 -2.791 1.00 0.00 C ATOM 186 CH2 TRP A 13 -2.700 2.590 -2.000 1.00 0.00 C ATOM 0 H TRP A 13 -6.958 5.474 -0.128 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.049 6.323 -2.050 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.156 5.269 -3.524 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -7.115 6.930 -2.967 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.453 7.450 -0.852 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.162 6.445 -0.233 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.694 3.097 -3.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.730 4.008 -0.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.920 1.397 -3.313 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.912 1.855 -1.930 1.00 0.00 H new ATOM 194 N SER A 14 -7.982 3.223 -2.008 1.00 0.00 N ATOM 195 CA SER A 14 -8.286 1.802 -1.914 1.00 0.00 C ATOM 196 C SER A 14 -6.986 1.033 -1.629 1.00 0.00 C ATOM 197 O SER A 14 -6.556 0.221 -2.446 1.00 0.00 O ATOM 198 CB SER A 14 -9.009 1.311 -3.173 1.00 0.00 C ATOM 199 OG SER A 14 -9.606 0.050 -2.936 1.00 0.00 O ATOM 0 H SER A 14 -6.996 3.401 -2.201 1.00 0.00 H new ATOM 0 HA SER A 14 -8.973 1.619 -1.088 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.771 2.032 -3.468 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.303 1.237 -4.000 1.00 0.00 H new ATOM 0 HG SER A 14 -10.066 -0.252 -3.747 1.00 0.00 H new ATOM 204 N PRO A 15 -6.333 1.282 -0.479 1.00 0.00 N ATOM 205 CA PRO A 15 -5.125 0.595 -0.036 1.00 0.00 C ATOM 206 C PRO A 15 -5.415 -0.843 0.413 1.00 0.00 C ATOM 207 O PRO A 15 -4.965 -1.253 1.481 1.00 0.00 O ATOM 208 CB PRO A 15 -4.568 1.479 1.096 1.00 0.00 C ATOM 209 CG PRO A 15 -5.796 2.189 1.660 1.00 0.00 C ATOM 210 CD PRO A 15 -6.632 2.391 0.405 1.00 0.00 C ATOM 0 HA PRO A 15 -4.398 0.476 -0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.069 0.881 1.859 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.834 2.192 0.720 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.314 1.584 2.405 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.540 3.134 2.139 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.694 2.416 0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.391 3.341 -0.071 1.00 0.00 H new ATOM 215 N THR A 16 -6.136 -1.607 -0.416 1.00 0.00 N ATOM 216 CA THR A 16 -6.637 -2.954 -0.146 1.00 0.00 C ATOM 217 C THR A 16 -5.631 -3.807 0.618 1.00 0.00 C ATOM 218 O THR A 16 -5.812 -4.080 1.802 1.00 0.00 O ATOM 219 CB THR A 16 -7.033 -3.634 -1.465 1.00 0.00 C ATOM 220 OG1 THR A 16 -5.971 -3.516 -2.395 1.00 0.00 O ATOM 221 CG2 THR A 16 -8.298 -2.995 -2.037 1.00 0.00 C ATOM 0 H THR A 16 -6.399 -1.280 -1.346 1.00 0.00 H new ATOM 0 HA THR A 16 -7.515 -2.858 0.493 1.00 0.00 H new ATOM 0 HB THR A 16 -7.234 -4.688 -1.273 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.223 -3.951 -3.236 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.564 -3.489 -2.971 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.115 -3.103 -1.324 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.118 -1.936 -2.224 1.00 0.00 H new ATOM 229 N ALA A 17 -4.562 -4.220 -0.064 1.00 0.00 N ATOM 230 CA ALA A 17 -3.447 -4.846 0.625 1.00 0.00 C ATOM 231 C ALA A 17 -2.573 -3.807 1.295 1.00 0.00 C ATOM 232 O ALA A 17 -1.923 -4.134 2.270 1.00 0.00 O ATOM 233 CB ALA A 17 -2.561 -5.671 -0.295 1.00 0.00 C ATOM 0 H ALA A 17 -4.450 -4.132 -1.074 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.900 -5.510 1.361 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.748 -6.111 0.282 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.151 -6.464 -0.754 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.148 -5.030 -1.074 1.00 0.00 H new ATOM 239 N ALA A 18 -2.470 -2.584 0.776 1.00 0.00 N ATOM 240 CA ALA A 18 -1.460 -1.655 1.265 1.00 0.00 C ATOM 241 C ALA A 18 -1.569 -1.384 2.775 1.00 0.00 C ATOM 242 O ALA A 18 -0.547 -1.342 3.460 1.00 0.00 O ATOM 243 CB ALA A 18 -1.444 -0.382 0.429 1.00 0.00 C ATOM 0 H ALA A 18 -3.063 -2.221 0.030 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.490 -2.137 1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.682 0.296 0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.219 -0.631 -0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.420 0.101 0.483 1.00 0.00 H new ATOM 249 N LEU A 19 -2.784 -1.264 3.327 1.00 0.00 N ATOM 250 CA LEU A 19 -2.982 -1.147 4.764 1.00 0.00 C ATOM 251 C LEU A 19 -2.533 -2.404 5.506 1.00 0.00 C ATOM 252 O LEU A 19 -2.263 -2.376 6.707 1.00 0.00 O ATOM 253 CB LEU A 19 -4.465 -0.860 4.996 1.00 0.00 C ATOM 254 CG LEU A 19 -5.375 -2.056 4.663 1.00 0.00 C ATOM 255 CD1 LEU A 19 -5.635 -2.932 5.888 1.00 0.00 C ATOM 256 CD2 LEU A 19 -6.729 -1.558 4.165 1.00 0.00 C ATOM 0 H LEU A 19 -3.649 -1.246 2.786 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.370 -0.337 5.160 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.615 -0.577 6.038 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.762 -0.006 4.388 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.861 -2.641 3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.281 -3.764 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.689 -3.318 6.267 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.121 -2.339 6.663 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.367 -2.411 3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.201 -0.953 4.939 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.587 -0.955 3.268 1.00 0.00 H new ATOM 267 N VAL A 20 -2.491 -3.531 4.798 1.00 0.00 N ATOM 268 CA VAL A 20 -1.898 -4.754 5.298 1.00 0.00 C ATOM 269 C VAL A 20 -0.400 -4.602 5.192 1.00 0.00 C ATOM 270 O VAL A 20 0.268 -4.658 6.200 1.00 0.00 O ATOM 271 CB VAL A 20 -2.358 -6.017 4.565 1.00 0.00 C ATOM 272 CG1 VAL A 20 -2.012 -7.236 5.428 1.00 0.00 C ATOM 273 CG2 VAL A 20 -3.861 -5.993 4.259 1.00 0.00 C ATOM 0 H VAL A 20 -2.872 -3.614 3.856 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.224 -4.893 6.329 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.842 -6.069 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.334 -8.145 4.919 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.935 -7.273 5.591 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.521 -7.158 6.389 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.141 -6.909 3.739 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.421 -5.920 5.191 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.090 -5.133 3.629 1.00 0.00 H new ATOM 283 N VAL A 21 0.161 -4.407 4.006 1.00 0.00 N ATOM 284 CA VAL A 21 1.585 -4.232 3.781 1.00 0.00 C ATOM 285 C VAL A 21 2.222 -3.355 4.848 1.00 0.00 C ATOM 286 O VAL A 21 3.251 -3.722 5.412 1.00 0.00 O ATOM 287 CB VAL A 21 1.820 -3.730 2.357 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.310 -3.514 2.081 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.266 -4.774 1.382 1.00 0.00 C ATOM 0 H VAL A 21 -0.385 -4.365 3.145 1.00 0.00 H new ATOM 0 HA VAL A 21 2.086 -5.196 3.874 1.00 0.00 H new ATOM 0 HB VAL A 21 1.315 -2.772 2.230 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.443 -3.157 1.060 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.706 -2.775 2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.844 -4.456 2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.424 -4.435 0.358 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.781 -5.723 1.534 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.199 -4.908 1.560 1.00 0.00 H new ATOM 299 N ALA A 22 1.547 -2.256 5.177 1.00 0.00 N ATOM 300 CA ALA A 22 1.893 -1.385 6.292 1.00 0.00 C ATOM 301 C ALA A 22 2.291 -2.132 7.581 1.00 0.00 C ATOM 302 O ALA A 22 3.283 -1.786 8.216 1.00 0.00 O ATOM 303 CB ALA A 22 0.751 -0.400 6.538 1.00 0.00 C ATOM 0 H ALA A 22 0.725 -1.941 4.662 1.00 0.00 H new ATOM 0 HA ALA A 22 2.794 -0.842 6.005 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.007 0.253 7.372 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.590 0.201 5.643 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.160 -0.950 6.775 1.00 0.00 H new ATOM 309 N GLN A 23 1.503 -3.139 7.959 1.00 0.00 N ATOM 310 CA GLN A 23 1.692 -4.046 9.095 1.00 0.00 C ATOM 311 C GLN A 23 2.398 -5.356 8.703 1.00 0.00 C ATOM 312 O GLN A 23 2.955 -6.030 9.564 1.00 0.00 O ATOM 313 CB GLN A 23 0.334 -4.331 9.774 1.00 0.00 C ATOM 314 CG GLN A 23 -0.741 -4.743 8.765 1.00 0.00 C ATOM 315 CD GLN A 23 -2.136 -5.019 9.300 1.00 0.00 C ATOM 316 OE1 GLN A 23 -2.327 -5.809 10.218 1.00 0.00 O ATOM 317 NE2 GLN A 23 -3.133 -4.417 8.652 1.00 0.00 N ATOM 0 H GLN A 23 0.652 -3.360 7.441 1.00 0.00 H new ATOM 0 HA GLN A 23 2.352 -3.545 9.804 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.458 -5.122 10.513 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.004 -3.442 10.311 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.818 -3.956 8.015 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.394 -5.640 8.251 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.929 -3.766 7.894 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.100 -4.607 8.914 1.00 0.00 H new ATOM 324 N LEU A 24 2.348 -5.740 7.424 1.00 0.00 N ATOM 325 CA LEU A 24 2.794 -7.024 6.908 1.00 0.00 C ATOM 326 C LEU A 24 4.306 -6.958 6.766 1.00 0.00 C ATOM 327 O LEU A 24 5.011 -7.726 7.411 1.00 0.00 O ATOM 328 CB LEU A 24 2.006 -7.347 5.614 1.00 0.00 C ATOM 329 CG LEU A 24 2.716 -7.759 4.317 1.00 0.00 C ATOM 330 CD1 LEU A 24 3.498 -9.062 4.437 1.00 0.00 C ATOM 331 CD2 LEU A 24 1.662 -7.981 3.220 1.00 0.00 C ATOM 0 H LEU A 24 1.978 -5.132 6.693 1.00 0.00 H new ATOM 0 HA LEU A 24 2.585 -7.860 7.576 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.309 -8.148 5.861 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.408 -6.466 5.380 1.00 0.00 H new ATOM 0 HG LEU A 24 3.415 -6.955 4.086 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.973 -9.290 3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.262 -8.958 5.207 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.819 -9.871 4.707 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.157 -8.274 2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.975 -8.769 3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.106 -7.058 3.058 1.00 0.00 H new ATOM 342 N LEU A 25 4.788 -6.026 5.939 1.00 0.00 N ATOM 343 CA LEU A 25 6.208 -5.764 5.728 1.00 0.00 C ATOM 344 C LEU A 25 6.380 -4.582 4.758 1.00 0.00 C ATOM 345 O LEU A 25 6.714 -4.760 3.591 1.00 0.00 O ATOM 346 CB LEU A 25 6.980 -7.039 5.285 1.00 0.00 C ATOM 347 CG LEU A 25 8.289 -7.256 6.070 1.00 0.00 C ATOM 348 CD1 LEU A 25 8.049 -7.671 7.530 1.00 0.00 C ATOM 349 CD2 LEU A 25 9.112 -8.362 5.397 1.00 0.00 C ATOM 0 H LEU A 25 4.183 -5.419 5.385 1.00 0.00 H new ATOM 0 HA LEU A 25 6.658 -5.479 6.679 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.337 -7.909 5.415 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.209 -6.967 4.222 1.00 0.00 H new ATOM 0 HG LEU A 25 8.815 -6.301 6.068 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.007 -7.809 8.031 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.481 -6.893 8.041 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.488 -8.605 7.555 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.038 -8.516 5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.537 -9.288 5.387 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.347 -8.069 4.374 1.00 0.00 H new ATOM 360 N ARG A 26 6.174 -3.351 5.243 1.00 0.00 N ATOM 361 CA ARG A 26 6.452 -2.134 4.473 1.00 0.00 C ATOM 362 C ARG A 26 7.913 -1.683 4.615 1.00 0.00 C ATOM 363 O ARG A 26 8.255 -0.565 4.237 1.00 0.00 O ATOM 364 CB ARG A 26 5.495 -1.004 4.889 1.00 0.00 C ATOM 365 CG ARG A 26 5.748 -0.514 6.323 1.00 0.00 C ATOM 366 CD ARG A 26 5.095 0.837 6.612 1.00 0.00 C ATOM 367 NE ARG A 26 5.526 1.320 7.931 1.00 0.00 N ATOM 368 CZ ARG A 26 5.304 2.553 8.408 1.00 0.00 C ATOM 369 NH1 ARG A 26 4.531 3.399 7.719 1.00 0.00 N ATOM 370 NH2 ARG A 26 5.863 2.931 9.564 1.00 0.00 N ATOM 0 H ARG A 26 5.810 -3.172 6.179 1.00 0.00 H new ATOM 0 HA ARG A 26 6.287 -2.369 3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.604 -0.168 4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.466 -1.355 4.805 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.368 -1.254 7.027 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.822 -0.436 6.491 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.370 1.558 5.842 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.010 0.741 6.585 1.00 0.00 H new ATOM 0 HE ARG A 26 6.033 0.667 8.529 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.114 3.105 6.836 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.358 4.338 8.077 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.456 2.281 10.080 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.696 3.869 9.929 1.00 0.00 H new ATOM 381 N ILE A 27 8.746 -2.513 5.239 1.00 0.00 N ATOM 382 CA ILE A 27 10.099 -2.219 5.683 1.00 0.00 C ATOM 383 C ILE A 27 10.976 -3.432 5.343 1.00 0.00 C ATOM 384 O ILE A 27 10.431 -4.507 5.090 1.00 0.00 O ATOM 385 CB ILE A 27 10.128 -1.833 7.186 1.00 0.00 C ATOM 386 CG1 ILE A 27 8.859 -2.129 7.999 1.00 0.00 C ATOM 387 CG2 ILE A 27 10.343 -0.315 7.305 1.00 0.00 C ATOM 388 CD1 ILE A 27 8.440 -3.592 8.141 1.00 0.00 C ATOM 0 H ILE A 27 8.472 -3.470 5.460 1.00 0.00 H new ATOM 0 HA ILE A 27 10.498 -1.347 5.165 1.00 0.00 H new ATOM 0 HB ILE A 27 10.927 -2.451 7.596 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.997 -1.719 9.000 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.032 -1.585 7.543 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.365 -0.032 8.357 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.289 -0.044 6.836 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.528 0.208 6.806 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.530 -3.654 8.738 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.256 -4.015 7.154 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.235 -4.152 8.633 1.00 0.00 H new ATOM 399 N PRO A 28 12.309 -3.275 5.276 1.00 0.00 N ATOM 400 CA PRO A 28 13.221 -4.327 4.842 1.00 0.00 C ATOM 401 C PRO A 28 13.238 -5.514 5.809 1.00 0.00 C ATOM 402 O PRO A 28 13.531 -6.637 5.407 1.00 0.00 O ATOM 403 CB PRO A 28 14.599 -3.667 4.741 1.00 0.00 C ATOM 404 CG PRO A 28 14.505 -2.491 5.709 1.00 0.00 C ATOM 405 CD PRO A 28 13.044 -2.067 5.608 1.00 0.00 C ATOM 0 HA PRO A 28 12.905 -4.745 3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.395 -4.356 5.023 1.00 0.00 H new ATOM 0 HB3 PRO A 28 14.811 -3.334 3.725 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.769 -2.785 6.725 1.00 0.00 H new ATOM 0 HG3 PRO A 28 15.179 -1.682 5.426 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.694 -1.641 6.548 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.909 -1.303 4.842 1.00 0.00 H new ATOM 410 N GLN A 29 12.953 -5.248 7.083 1.00 0.00 N ATOM 411 CA GLN A 29 12.839 -6.192 8.172 1.00 0.00 C ATOM 412 C GLN A 29 11.966 -5.479 9.198 1.00 0.00 C ATOM 413 CB GLN A 29 14.226 -6.584 8.721 1.00 0.00 C ATOM 414 CG GLN A 29 15.339 -5.515 8.687 1.00 0.00 C ATOM 415 CD GLN A 29 15.361 -4.521 9.850 1.00 0.00 C ATOM 416 OE1 GLN A 29 16.333 -4.473 10.598 1.00 0.00 O ATOM 417 NE2 GLN A 29 14.345 -3.681 10.006 1.00 0.00 N ATOM 0 H GLN A 29 12.785 -4.291 7.395 1.00 0.00 H new ATOM 0 HA GLN A 29 12.395 -7.141 7.870 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.099 -6.904 9.755 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.576 -7.451 8.160 1.00 0.00 H new ATOM 0 HG2 GLN A 29 16.302 -6.025 8.655 1.00 0.00 H new ATOM 0 HG3 GLN A 29 15.245 -4.953 7.758 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.542 -3.730 9.379 1.00 0.00 H new ATOM 0 HE22 GLN A 29 14.367 -2.987 10.753 1.00 0.00 H new TER 424 GLN A 29