USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 PHE N :NH3+ -175:sc= -0.157 (180deg=-0.18!) USER MOD Single : A 3 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.35) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 11 HIS : no HD1:sc= -0.0128 X(o=-0.013,f=-0.0012) USER MOD Single : A 14 LYS NZ :NH3+ -147:sc= -0.0426 (180deg=-0.522) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.451 X(o=-0.45,f=0.037) USER MOD Single : A 21 THR OG1 : rot 66:sc= 0.906 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.312 16.189 4.003 1.00 0.00 N ATOM 2 CA PHE A 1 -0.237 15.290 3.484 1.00 0.00 C ATOM 3 C PHE A 1 -0.810 13.901 3.187 1.00 0.00 C ATOM 4 O PHE A 1 -0.282 12.895 3.616 1.00 0.00 O ATOM 5 CB PHE A 1 0.803 15.212 4.605 1.00 0.00 C ATOM 6 CG PHE A 1 1.733 16.399 4.513 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.258 17.685 4.794 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.072 16.211 4.149 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.121 18.785 4.711 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.935 17.310 4.064 1.00 0.00 C ATOM 11 CZ PHE A 1 3.460 18.597 4.346 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.934 17.150 4.121 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.103 16.209 3.329 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.648 15.834 4.921 1.00 0.00 H new ATOM 0 HA PHE A 1 0.197 15.663 2.556 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.307 15.200 5.576 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.371 14.285 4.525 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.225 17.829 5.075 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.439 15.218 3.934 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.754 19.777 4.928 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.967 17.165 3.781 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.126 19.445 4.282 1.00 0.00 H new ATOM 23 N PHE A 2 -1.889 13.839 2.453 1.00 0.00 N ATOM 24 CA PHE A 2 -2.495 12.517 2.130 1.00 0.00 C ATOM 25 C PHE A 2 -1.432 11.571 1.569 1.00 0.00 C ATOM 26 O PHE A 2 -1.521 10.367 1.704 1.00 0.00 O ATOM 27 CB PHE A 2 -3.560 12.816 1.076 1.00 0.00 C ATOM 28 CG PHE A 2 -4.830 12.101 1.440 1.00 0.00 C ATOM 29 CD1 PHE A 2 -5.517 12.488 2.585 1.00 0.00 C ATOM 30 CD2 PHE A 2 -5.317 11.062 0.641 1.00 0.00 C ATOM 31 CE1 PHE A 2 -6.703 11.838 2.946 1.00 0.00 C ATOM 32 CE2 PHE A 2 -6.503 10.408 0.997 1.00 0.00 C ATOM 33 CZ PHE A 2 -7.197 10.797 2.151 1.00 0.00 C ATOM 0 H PHE A 2 -2.376 14.647 2.064 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.919 12.031 3.009 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.738 13.890 1.016 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.216 12.494 0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -5.135 13.292 3.197 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.780 10.765 -0.248 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -7.236 12.139 3.836 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.883 9.605 0.383 1.00 0.00 H new ATOM 0 HZ PHE A 2 -8.112 10.294 2.427 1.00 0.00 H new ATOM 43 N HIS A 3 -0.423 12.110 0.943 1.00 0.00 N ATOM 44 CA HIS A 3 0.651 11.247 0.372 1.00 0.00 C ATOM 45 C HIS A 3 1.397 10.524 1.494 1.00 0.00 C ATOM 46 O HIS A 3 1.705 9.353 1.397 1.00 0.00 O ATOM 47 CB HIS A 3 1.585 12.211 -0.358 1.00 0.00 C ATOM 48 CG HIS A 3 1.761 11.760 -1.782 1.00 0.00 C ATOM 49 ND1 HIS A 3 0.688 11.385 -2.577 1.00 0.00 N ATOM 50 CD2 HIS A 3 2.877 11.621 -2.568 1.00 0.00 C ATOM 51 CE1 HIS A 3 1.178 11.042 -3.781 1.00 0.00 C ATOM 52 NE2 HIS A 3 2.507 11.168 -3.831 1.00 0.00 N ATOM 0 H HIS A 3 -0.295 13.112 0.802 1.00 0.00 H new ATOM 0 HA HIS A 3 0.256 10.479 -0.294 1.00 0.00 H new ATOM 0 HB2 HIS A 3 1.174 13.220 -0.334 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.551 12.248 0.145 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.889 11.831 -2.254 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.571 10.705 -4.608 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.119 10.974 -4.624 1.00 0.00 H new ATOM 60 N HIS A 4 1.686 11.215 2.559 1.00 0.00 N ATOM 61 CA HIS A 4 2.412 10.572 3.694 1.00 0.00 C ATOM 62 C HIS A 4 1.549 9.494 4.327 1.00 0.00 C ATOM 63 O HIS A 4 2.000 8.715 5.142 1.00 0.00 O ATOM 64 CB HIS A 4 2.678 11.700 4.685 1.00 0.00 C ATOM 65 CG HIS A 4 4.159 11.930 4.798 1.00 0.00 C ATOM 66 ND1 HIS A 4 4.882 11.562 5.922 1.00 0.00 N ATOM 67 CD2 HIS A 4 5.068 12.489 3.934 1.00 0.00 C ATOM 68 CE1 HIS A 4 6.167 11.901 5.705 1.00 0.00 C ATOM 69 NE2 HIS A 4 6.336 12.469 4.508 1.00 0.00 N ATOM 0 H HIS A 4 1.452 12.198 2.695 1.00 0.00 H new ATOM 0 HA HIS A 4 3.335 10.089 3.373 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.182 12.613 4.355 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.263 11.446 5.661 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.834 12.885 2.957 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.965 11.734 6.413 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.206 12.814 4.102 1.00 0.00 H new ATOM 77 N ILE A 5 0.315 9.445 3.956 1.00 0.00 N ATOM 78 CA ILE A 5 -0.593 8.425 4.523 1.00 0.00 C ATOM 79 C ILE A 5 -0.962 7.432 3.443 1.00 0.00 C ATOM 80 O ILE A 5 -0.851 6.240 3.612 1.00 0.00 O ATOM 81 CB ILE A 5 -1.803 9.219 4.948 1.00 0.00 C ATOM 82 CG1 ILE A 5 -1.330 10.386 5.802 1.00 0.00 C ATOM 83 CG2 ILE A 5 -2.762 8.335 5.745 1.00 0.00 C ATOM 84 CD1 ILE A 5 -0.469 9.848 6.938 1.00 0.00 C ATOM 0 H ILE A 5 -0.112 10.074 3.276 1.00 0.00 H new ATOM 0 HA ILE A 5 -0.157 7.860 5.347 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.335 9.589 4.071 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.759 11.089 5.196 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.185 10.931 6.202 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.631 8.920 6.046 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.085 7.498 5.126 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.255 7.956 6.632 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.124 10.676 7.557 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.057 9.161 7.546 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.391 9.321 6.525 1.00 0.00 H new ATOM 96 N PHE A 6 -1.372 7.919 2.314 1.00 0.00 N ATOM 97 CA PHE A 6 -1.712 6.987 1.208 1.00 0.00 C ATOM 98 C PHE A 6 -0.551 6.018 1.066 1.00 0.00 C ATOM 99 O PHE A 6 -0.722 4.848 0.794 1.00 0.00 O ATOM 100 CB PHE A 6 -1.862 7.859 -0.039 1.00 0.00 C ATOM 101 CG PHE A 6 -3.122 7.473 -0.772 1.00 0.00 C ATOM 102 CD1 PHE A 6 -3.090 6.459 -1.737 1.00 0.00 C ATOM 103 CD2 PHE A 6 -4.325 8.129 -0.487 1.00 0.00 C ATOM 104 CE1 PHE A 6 -4.260 6.100 -2.417 1.00 0.00 C ATOM 105 CE2 PHE A 6 -5.496 7.772 -1.167 1.00 0.00 C ATOM 106 CZ PHE A 6 -5.464 6.758 -2.132 1.00 0.00 C ATOM 0 H PHE A 6 -1.487 8.911 2.107 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.625 6.416 1.376 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.900 8.911 0.242 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.997 7.734 -0.690 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.162 5.953 -1.957 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.350 8.911 0.258 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.235 5.317 -3.160 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.424 8.279 -0.947 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.367 6.483 -2.657 1.00 0.00 H new ATOM 116 N ARG A 7 0.634 6.501 1.309 1.00 0.00 N ATOM 117 CA ARG A 7 1.820 5.621 1.254 1.00 0.00 C ATOM 118 C ARG A 7 1.935 4.918 2.603 1.00 0.00 C ATOM 119 O ARG A 7 2.381 3.792 2.698 1.00 0.00 O ATOM 120 CB ARG A 7 3.002 6.565 0.995 1.00 0.00 C ATOM 121 CG ARG A 7 3.586 7.084 2.311 1.00 0.00 C ATOM 122 CD ARG A 7 4.833 7.914 2.008 1.00 0.00 C ATOM 123 NE ARG A 7 4.330 9.113 1.282 1.00 0.00 N ATOM 124 CZ ARG A 7 4.949 9.540 0.216 1.00 0.00 C ATOM 125 NH1 ARG A 7 5.921 10.403 0.326 1.00 0.00 N ATOM 126 NH2 ARG A 7 4.595 9.104 -0.962 1.00 0.00 N ATOM 0 H ARG A 7 0.828 7.474 1.544 1.00 0.00 H new ATOM 0 HA ARG A 7 1.776 4.852 0.482 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.774 6.041 0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.674 7.405 0.382 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.849 7.690 2.837 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.839 6.250 2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.352 8.196 2.924 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.543 7.353 1.400 1.00 0.00 H new ATOM 0 HE ARG A 7 3.500 9.601 1.619 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.198 10.745 1.246 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.404 10.736 -0.508 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.835 8.430 -1.049 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.079 9.438 -1.796 1.00 0.00 H new ATOM 140 N GLY A 8 1.510 5.580 3.652 1.00 0.00 N ATOM 141 CA GLY A 8 1.570 4.946 4.998 1.00 0.00 C ATOM 142 C GLY A 8 0.551 3.803 5.056 1.00 0.00 C ATOM 143 O GLY A 8 0.792 2.772 5.653 1.00 0.00 O ATOM 0 H GLY A 8 1.127 6.525 3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.573 4.566 5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.354 5.683 5.771 1.00 0.00 H new ATOM 147 N ILE A 9 -0.586 3.979 4.437 1.00 0.00 N ATOM 148 CA ILE A 9 -1.626 2.910 4.445 1.00 0.00 C ATOM 149 C ILE A 9 -1.367 1.911 3.314 1.00 0.00 C ATOM 150 O ILE A 9 -1.478 0.715 3.490 1.00 0.00 O ATOM 151 CB ILE A 9 -2.947 3.644 4.211 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.284 4.497 5.437 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.064 2.626 3.979 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.209 5.640 5.020 1.00 0.00 C ATOM 0 H ILE A 9 -0.840 4.823 3.923 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.629 2.345 5.377 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.852 4.287 3.336 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.765 3.884 6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.371 4.896 5.879 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.005 3.150 3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.827 2.019 3.105 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.157 1.982 4.854 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.451 6.249 5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.710 6.257 4.273 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.127 5.230 4.598 1.00 0.00 H new ATOM 166 N VAL A 10 -1.030 2.394 2.153 1.00 0.00 N ATOM 167 CA VAL A 10 -0.771 1.466 1.013 1.00 0.00 C ATOM 168 C VAL A 10 0.325 0.463 1.386 1.00 0.00 C ATOM 169 O VAL A 10 0.224 -0.713 1.100 1.00 0.00 O ATOM 170 CB VAL A 10 -0.322 2.363 -0.144 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.414 1.526 -1.194 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.550 3.011 -0.788 1.00 0.00 C ATOM 0 H VAL A 10 -0.922 3.386 1.942 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.653 0.883 0.747 1.00 0.00 H new ATOM 0 HB VAL A 10 0.347 3.134 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.731 2.169 -2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.288 1.059 -0.740 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.253 0.753 -1.576 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.234 3.650 -1.612 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.215 2.234 -1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.077 3.610 -0.045 1.00 0.00 H new ATOM 182 N HIS A 11 1.369 0.913 2.026 1.00 0.00 N ATOM 183 CA HIS A 11 2.458 -0.026 2.417 1.00 0.00 C ATOM 184 C HIS A 11 1.946 -1.003 3.474 1.00 0.00 C ATOM 185 O HIS A 11 1.977 -2.205 3.296 1.00 0.00 O ATOM 186 CB HIS A 11 3.559 0.856 3.000 1.00 0.00 C ATOM 187 CG HIS A 11 4.461 1.333 1.894 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.770 0.896 1.768 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.256 2.210 0.857 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.299 1.505 0.691 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.418 2.317 0.098 1.00 0.00 N ATOM 0 H HIS A 11 1.515 1.886 2.294 1.00 0.00 H new ATOM 0 HA HIS A 11 2.816 -0.617 1.574 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.120 1.708 3.518 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.135 0.297 3.737 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.334 2.736 0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.312 1.356 0.347 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.565 2.891 -0.732 1.00 0.00 H new ATOM 199 N VAL A 12 1.470 -0.491 4.572 1.00 0.00 N ATOM 200 CA VAL A 12 0.945 -1.381 5.645 1.00 0.00 C ATOM 201 C VAL A 12 -0.062 -2.363 5.043 1.00 0.00 C ATOM 202 O VAL A 12 -0.066 -3.541 5.356 1.00 0.00 O ATOM 203 CB VAL A 12 0.267 -0.442 6.646 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.318 0.452 7.305 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.751 0.426 5.923 1.00 0.00 C ATOM 0 H VAL A 12 1.421 0.508 4.774 1.00 0.00 H new ATOM 0 HA VAL A 12 1.725 -1.974 6.124 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.237 -1.035 7.410 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.833 1.120 8.017 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.047 -0.168 7.827 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.824 1.042 6.541 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.233 1.094 6.637 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.248 1.016 5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.504 -0.209 5.455 1.00 0.00 H new ATOM 215 N GLY A 13 -0.904 -1.891 4.164 1.00 0.00 N ATOM 216 CA GLY A 13 -1.895 -2.798 3.526 1.00 0.00 C ATOM 217 C GLY A 13 -1.138 -3.909 2.806 1.00 0.00 C ATOM 218 O GLY A 13 -1.646 -4.996 2.603 1.00 0.00 O ATOM 0 H GLY A 13 -0.947 -0.918 3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.562 -3.219 4.278 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.517 -2.245 2.822 1.00 0.00 H new ATOM 222 N LYS A 14 0.083 -3.647 2.425 1.00 0.00 N ATOM 223 CA LYS A 14 0.880 -4.689 1.728 1.00 0.00 C ATOM 224 C LYS A 14 1.406 -5.697 2.745 1.00 0.00 C ATOM 225 O LYS A 14 1.408 -6.889 2.511 1.00 0.00 O ATOM 226 CB LYS A 14 2.032 -3.937 1.061 1.00 0.00 C ATOM 227 CG LYS A 14 2.558 -4.753 -0.119 1.00 0.00 C ATOM 228 CD LYS A 14 4.085 -4.800 -0.062 1.00 0.00 C ATOM 229 CE LYS A 14 4.659 -4.210 -1.352 1.00 0.00 C ATOM 230 NZ LYS A 14 4.246 -5.159 -2.423 1.00 0.00 N ATOM 0 H LYS A 14 0.560 -2.757 2.567 1.00 0.00 H new ATOM 0 HA LYS A 14 0.293 -5.245 0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.692 -2.960 0.718 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.831 -3.762 1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.150 -5.763 -0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.232 -4.307 -1.058 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.445 -4.238 0.800 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.424 -5.828 0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.268 -3.210 -1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.744 -4.123 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.979 -5.191 -3.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.121 -6.108 -2.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.349 -4.841 -2.841 1.00 0.00 H new ATOM 244 N THR A 15 1.833 -5.229 3.881 1.00 0.00 N ATOM 245 CA THR A 15 2.336 -6.167 4.919 1.00 0.00 C ATOM 246 C THR A 15 1.327 -7.303 5.090 1.00 0.00 C ATOM 247 O THR A 15 1.664 -8.391 5.511 1.00 0.00 O ATOM 248 CB THR A 15 2.434 -5.334 6.198 1.00 0.00 C ATOM 249 OG1 THR A 15 3.372 -4.283 6.004 1.00 0.00 O ATOM 250 CG2 THR A 15 2.891 -6.224 7.355 1.00 0.00 C ATOM 0 H THR A 15 1.856 -4.242 4.136 1.00 0.00 H new ATOM 0 HA THR A 15 3.297 -6.612 4.662 1.00 0.00 H new ATOM 0 HB THR A 15 1.458 -4.911 6.434 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.436 -3.746 6.822 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.961 -5.629 8.266 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.171 -7.029 7.501 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.868 -6.649 7.124 1.00 0.00 H new ATOM 258 N ILE A 16 0.089 -7.055 4.751 1.00 0.00 N ATOM 259 CA ILE A 16 -0.947 -8.120 4.880 1.00 0.00 C ATOM 260 C ILE A 16 -0.968 -8.987 3.631 1.00 0.00 C ATOM 261 O ILE A 16 -1.119 -10.178 3.714 1.00 0.00 O ATOM 262 CB ILE A 16 -2.273 -7.378 5.050 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.355 -6.803 6.467 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.433 -8.349 4.827 1.00 0.00 C ATOM 265 CD1 ILE A 16 -2.263 -5.277 6.406 1.00 0.00 C ATOM 0 H ILE A 16 -0.248 -6.162 4.391 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.750 -8.784 5.721 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.333 -6.568 4.323 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.291 -7.103 6.939 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.547 -7.202 7.080 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.378 -7.820 4.948 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.374 -8.761 3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.374 -9.159 5.554 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.321 -4.868 7.415 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.316 -4.987 5.952 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.086 -4.886 5.808 1.00 0.00 H new ATOM 277 N HIS A 17 -0.813 -8.418 2.475 1.00 0.00 N ATOM 278 CA HIS A 17 -0.823 -9.262 1.250 1.00 0.00 C ATOM 279 C HIS A 17 0.062 -10.484 1.465 1.00 0.00 C ATOM 280 O HIS A 17 -0.291 -11.587 1.111 1.00 0.00 O ATOM 281 CB HIS A 17 -0.238 -8.388 0.161 1.00 0.00 C ATOM 282 CG HIS A 17 -1.291 -7.449 -0.360 1.00 0.00 C ATOM 283 ND1 HIS A 17 -1.431 -7.170 -1.710 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.263 -6.718 0.277 1.00 0.00 C ATOM 285 CE1 HIS A 17 -2.455 -6.305 -1.842 1.00 0.00 C ATOM 286 NE2 HIS A 17 -2.997 -5.996 -0.661 1.00 0.00 N ATOM 0 H HIS A 17 -0.681 -7.418 2.322 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.823 -9.614 0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.607 -7.821 0.552 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.143 -9.008 -0.650 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.433 -6.705 1.344 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.796 -5.910 -2.787 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.780 -5.367 -0.484 1.00 0.00 H new ATOM 294 N ARG A 18 1.210 -10.300 2.051 1.00 0.00 N ATOM 295 CA ARG A 18 2.096 -11.466 2.296 1.00 0.00 C ATOM 296 C ARG A 18 1.522 -12.276 3.444 1.00 0.00 C ATOM 297 O ARG A 18 1.337 -13.473 3.347 1.00 0.00 O ATOM 298 CB ARG A 18 3.457 -10.879 2.669 1.00 0.00 C ATOM 299 CG ARG A 18 4.529 -11.963 2.550 1.00 0.00 C ATOM 300 CD ARG A 18 5.237 -12.124 3.897 1.00 0.00 C ATOM 301 NE ARG A 18 6.540 -11.422 3.732 1.00 0.00 N ATOM 302 CZ ARG A 18 7.465 -11.935 2.968 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.265 -12.853 3.439 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.590 -11.531 1.733 1.00 0.00 N ATOM 0 H ARG A 18 1.570 -9.400 2.368 1.00 0.00 H new ATOM 0 HA ARG A 18 2.183 -12.124 1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.696 -10.042 2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.430 -10.489 3.686 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.076 -12.908 2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.249 -11.695 1.777 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.652 -11.686 4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.383 -13.176 4.143 1.00 0.00 H new ATOM 0 HE ARG A 18 6.709 -10.540 4.216 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.167 -13.169 4.404 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.988 -13.254 2.842 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.965 -10.814 1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.313 -11.932 1.136 1.00 0.00 H new ATOM 318 N LEU A 19 1.210 -11.626 4.524 1.00 0.00 N ATOM 319 CA LEU A 19 0.614 -12.356 5.664 1.00 0.00 C ATOM 320 C LEU A 19 -0.701 -12.982 5.205 1.00 0.00 C ATOM 321 O LEU A 19 -1.233 -13.870 5.841 1.00 0.00 O ATOM 322 CB LEU A 19 0.369 -11.295 6.737 1.00 0.00 C ATOM 323 CG LEU A 19 0.459 -11.939 8.121 1.00 0.00 C ATOM 324 CD1 LEU A 19 -0.591 -13.046 8.236 1.00 0.00 C ATOM 325 CD2 LEU A 19 1.854 -12.540 8.311 1.00 0.00 C ATOM 0 H LEU A 19 1.342 -10.624 4.665 1.00 0.00 H new ATOM 0 HA LEU A 19 1.250 -13.156 6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.105 -10.496 6.648 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.613 -10.842 6.598 1.00 0.00 H new ATOM 0 HG LEU A 19 0.279 -11.185 8.887 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.528 -13.506 9.222 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.585 -12.621 8.097 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.409 -13.801 7.471 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.921 -13.000 9.297 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.032 -13.295 7.546 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.604 -11.753 8.226 1.00 0.00 H new ATOM 337 N VAL A 20 -1.235 -12.520 4.099 1.00 0.00 N ATOM 338 CA VAL A 20 -2.524 -13.101 3.613 1.00 0.00 C ATOM 339 C VAL A 20 -2.277 -14.052 2.438 1.00 0.00 C ATOM 340 O VAL A 20 -2.912 -15.079 2.311 1.00 0.00 O ATOM 341 CB VAL A 20 -3.389 -11.894 3.217 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.335 -11.666 1.710 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.839 -12.160 3.629 1.00 0.00 C ATOM 0 H VAL A 20 -0.841 -11.778 3.521 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.024 -13.702 4.373 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.007 -11.007 3.722 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.954 -10.807 1.450 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.305 -11.476 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.708 -12.551 1.195 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.459 -11.307 3.351 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.203 -13.054 3.122 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.889 -12.309 4.708 1.00 0.00 H new ATOM 353 N THR A 21 -1.357 -13.717 1.582 1.00 0.00 N ATOM 354 CA THR A 21 -1.064 -14.600 0.418 1.00 0.00 C ATOM 355 C THR A 21 -0.541 -15.956 0.901 1.00 0.00 C ATOM 356 O THR A 21 -0.413 -16.890 0.135 1.00 0.00 O ATOM 357 CB THR A 21 0.013 -13.862 -0.379 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.547 -12.690 -0.956 1.00 0.00 O ATOM 359 CG2 THR A 21 0.546 -14.773 -1.485 1.00 0.00 C ATOM 0 H THR A 21 -0.793 -12.869 1.636 1.00 0.00 H new ATOM 0 HA THR A 21 -1.951 -14.798 -0.183 1.00 0.00 H new ATOM 0 HB THR A 21 0.831 -13.585 0.285 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.803 -12.066 -0.245 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.313 -14.246 -2.052 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.975 -15.671 -1.041 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.270 -15.052 -2.151 1.00 0.00 H new ATOM 367 N GLY A 22 -0.240 -16.072 2.167 1.00 0.00 N ATOM 368 CA GLY A 22 0.274 -17.368 2.694 1.00 0.00 C ATOM 369 C GLY A 22 1.068 -17.119 3.977 1.00 0.00 C ATOM 370 O GLY A 22 0.738 -16.179 4.681 1.00 0.00 O ATOM 371 OXT GLY A 22 1.992 -17.873 4.234 1.00 0.00 O ATOM 0 H GLY A 22 -0.328 -15.326 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.556 -18.046 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.908 -17.850 1.949 1.00 0.00 H new TER 375 GLY A 22