USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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 GLU N :NH3+ -172:sc= 0 (180deg=-0.039) USER MOD Single : A 2 THR OG1 : rot 45:sc= 0.0597 USER MOD Single : A 5 GLN : amide:sc=-0.00995 K(o=-0.01,f=-0.75) USER MOD Single : A 13 MET CE :methyl -154:sc= 0 (180deg=-0.0438) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.0062) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.164 -6.794 -7.372 1.00 0.00 N ATOM 2 CA GLU A 1 -12.464 -5.694 -6.418 1.00 0.00 C ATOM 3 C GLU A 1 -12.797 -6.241 -5.034 1.00 0.00 C ATOM 4 O GLU A 1 -13.966 -6.387 -4.677 1.00 0.00 O ATOM 5 CB GLU A 1 -13.643 -4.885 -6.962 1.00 0.00 C ATOM 6 CG GLU A 1 -13.344 -4.189 -8.280 1.00 0.00 C ATOM 7 CD GLU A 1 -13.885 -2.773 -8.328 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.764 -2.057 -7.312 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.431 -2.381 -9.381 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.810 -6.393 -8.264 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.441 -7.420 -6.963 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.030 -7.339 -7.557 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.585 -5.058 -6.318 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.497 -5.548 -7.096 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.932 -4.138 -6.223 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.266 -4.168 -8.439 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.775 -4.767 -9.098 1.00 0.00 H new ATOM 18 N THR A 2 -11.761 -6.542 -4.257 1.00 0.00 N ATOM 19 CA THR A 2 -11.942 -7.072 -2.911 1.00 0.00 C ATOM 20 C THR A 2 -11.092 -6.304 -1.904 1.00 0.00 C ATOM 21 O THR A 2 -10.498 -5.277 -2.234 1.00 0.00 O ATOM 22 CB THR A 2 -11.582 -8.558 -2.872 1.00 0.00 C ATOM 23 OG1 THR A 2 -11.833 -9.102 -1.588 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.132 -8.831 -3.210 1.00 0.00 C ATOM 0 H THR A 2 -10.787 -6.428 -4.537 1.00 0.00 H new ATOM 0 HA THR A 2 -12.991 -6.952 -2.639 1.00 0.00 H new ATOM 0 HB THR A 2 -12.210 -9.027 -3.629 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.707 -8.795 -1.268 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.943 -9.904 -3.164 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.918 -8.468 -4.215 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.489 -8.319 -2.494 1.00 0.00 H new ATOM 32 N ARG A 3 -11.036 -6.810 -0.677 1.00 0.00 N ATOM 33 CA ARG A 3 -10.258 -6.172 0.379 1.00 0.00 C ATOM 34 C ARG A 3 -8.790 -6.580 0.295 1.00 0.00 C ATOM 35 O ARG A 3 -7.900 -5.809 0.654 1.00 0.00 O ATOM 36 CB ARG A 3 -10.824 -6.540 1.752 1.00 0.00 C ATOM 37 CG ARG A 3 -10.815 -8.035 2.032 1.00 0.00 C ATOM 38 CD ARG A 3 -12.099 -8.483 2.712 1.00 0.00 C ATOM 39 NE ARG A 3 -12.103 -8.168 4.138 1.00 0.00 N ATOM 40 CZ ARG A 3 -13.153 -8.351 4.936 1.00 0.00 C ATOM 41 NH1 ARG A 3 -14.285 -8.847 4.451 1.00 0.00 N ATOM 42 NH2 ARG A 3 -13.072 -8.037 6.221 1.00 0.00 N ATOM 0 H ARG A 3 -11.520 -7.660 -0.389 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.325 -5.092 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.246 -6.031 2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.847 -6.171 1.825 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.688 -8.580 1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.962 -8.283 2.664 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.950 -8.001 2.232 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.224 -9.557 2.578 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.251 -7.785 4.547 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.353 -9.090 3.463 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.086 -8.985 5.067 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.205 -7.655 6.599 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.877 -8.177 6.832 1.00 0.00 H new ATOM 56 N GLU A 4 -8.545 -7.796 -0.180 1.00 0.00 N ATOM 57 CA GLU A 4 -7.186 -8.306 -0.311 1.00 0.00 C ATOM 58 C GLU A 4 -6.375 -7.453 -1.281 1.00 0.00 C ATOM 59 O GLU A 4 -5.160 -7.316 -1.136 1.00 0.00 O ATOM 60 CB GLU A 4 -7.207 -9.759 -0.789 1.00 0.00 C ATOM 61 CG GLU A 4 -5.933 -10.525 -0.470 1.00 0.00 C ATOM 62 CD GLU A 4 -5.966 -11.950 -0.986 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.759 -12.146 -2.202 1.00 0.00 O ATOM 64 OE2 GLU A 4 -6.199 -12.870 -0.175 1.00 0.00 O ATOM 0 H GLU A 4 -9.270 -8.447 -0.481 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.713 -8.260 0.670 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.053 -10.271 -0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.370 -9.776 -1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.081 -10.004 -0.907 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.781 -10.537 0.609 1.00 0.00 H new ATOM 71 N GLN A 5 -7.053 -6.882 -2.270 1.00 0.00 N ATOM 72 CA GLN A 5 -6.395 -6.042 -3.263 1.00 0.00 C ATOM 73 C GLN A 5 -6.260 -4.609 -2.761 1.00 0.00 C ATOM 74 O GLN A 5 -5.253 -3.946 -3.011 1.00 0.00 O ATOM 75 CB GLN A 5 -7.177 -6.063 -4.579 1.00 0.00 C ATOM 76 CG GLN A 5 -7.278 -7.444 -5.205 1.00 0.00 C ATOM 77 CD GLN A 5 -7.862 -7.408 -6.604 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.608 -6.479 -7.372 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.650 -8.422 -6.942 1.00 0.00 N ATOM 0 H GLN A 5 -8.059 -6.986 -2.405 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.396 -6.442 -3.436 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.182 -5.680 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.698 -5.386 -5.287 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.287 -7.896 -5.240 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.897 -8.081 -4.573 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.833 -9.170 -6.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.072 -8.452 -7.870 1.00 0.00 H new ATOM 88 N ARG A 6 -7.279 -4.137 -2.052 1.00 0.00 N ATOM 89 CA ARG A 6 -7.272 -2.783 -1.513 1.00 0.00 C ATOM 90 C ARG A 6 -6.129 -2.602 -0.524 1.00 0.00 C ATOM 91 O ARG A 6 -5.442 -1.581 -0.530 1.00 0.00 O ATOM 92 CB ARG A 6 -8.604 -2.479 -0.829 1.00 0.00 C ATOM 93 CG ARG A 6 -9.017 -1.017 -0.919 1.00 0.00 C ATOM 94 CD ARG A 6 -9.467 -0.477 0.430 1.00 0.00 C ATOM 95 NE ARG A 6 -8.960 0.871 0.676 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.399 1.956 0.042 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.352 1.856 -0.876 1.00 0.00 N ATOM 98 NH2 ARG A 6 -8.885 3.144 0.329 1.00 0.00 N ATOM 0 H ARG A 6 -8.120 -4.672 -1.837 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.129 -2.088 -2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.382 -3.096 -1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.537 -2.765 0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.180 -0.424 -1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.826 -0.911 -1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.556 -0.468 0.472 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.123 -1.144 1.221 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.226 0.988 1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.752 0.944 -1.099 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.685 2.691 -1.359 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.154 3.226 1.035 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.221 3.976 -0.156 1.00 0.00 H new ATOM 112 N ALA A 7 -5.930 -3.604 0.324 1.00 0.00 N ATOM 113 CA ALA A 7 -4.869 -3.565 1.323 1.00 0.00 C ATOM 114 C ALA A 7 -3.509 -3.344 0.670 1.00 0.00 C ATOM 115 O ALA A 7 -2.617 -2.736 1.261 1.00 0.00 O ATOM 116 CB ALA A 7 -4.864 -4.851 2.136 1.00 0.00 C ATOM 0 H ALA A 7 -6.491 -4.456 0.340 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.062 -2.726 1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.067 -4.809 2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.824 -4.967 2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.698 -5.700 1.473 1.00 0.00 H new ATOM 122 N ILE A 8 -3.358 -3.844 -0.552 1.00 0.00 N ATOM 123 CA ILE A 8 -2.108 -3.705 -1.288 1.00 0.00 C ATOM 124 C ILE A 8 -1.947 -2.295 -1.847 1.00 0.00 C ATOM 125 O ILE A 8 -0.959 -1.616 -1.573 1.00 0.00 O ATOM 126 CB ILE A 8 -2.031 -4.715 -2.447 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.339 -6.126 -1.941 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.663 -4.665 -3.110 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.307 -6.661 -0.973 1.00 0.00 C ATOM 0 H ILE A 8 -4.088 -4.350 -1.054 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.301 -3.904 -0.582 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.778 -4.446 -3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.314 -6.124 -1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.410 -6.801 -2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.628 -5.386 -3.927 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.485 -3.664 -3.502 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.106 -4.910 -2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.591 -7.665 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.333 -6.696 -1.462 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.252 -6.008 -0.102 1.00 0.00 H new ATOM 141 N ARG A 9 -2.923 -1.869 -2.636 1.00 0.00 N ATOM 142 CA ARG A 9 -2.897 -0.542 -3.248 1.00 0.00 C ATOM 143 C ARG A 9 -2.664 0.545 -2.203 1.00 0.00 C ATOM 144 O ARG A 9 -1.783 1.390 -2.357 1.00 0.00 O ATOM 145 CB ARG A 9 -4.206 -0.275 -3.993 1.00 0.00 C ATOM 146 CG ARG A 9 -4.135 0.912 -4.940 1.00 0.00 C ATOM 147 CD ARG A 9 -5.333 0.955 -5.875 1.00 0.00 C ATOM 148 NE ARG A 9 -6.301 1.975 -5.478 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.219 2.485 -6.297 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.302 2.070 -7.555 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.059 3.411 -5.855 1.00 0.00 N ATOM 0 H ARG A 9 -3.747 -2.423 -2.870 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.069 -0.518 -3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.480 -1.165 -4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.000 -0.102 -3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.090 1.836 -4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.217 0.856 -5.526 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.993 1.154 -6.891 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.819 -0.021 -5.887 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.272 2.316 -4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.660 1.356 -7.900 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.008 2.465 -8.177 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.002 3.732 -4.889 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.762 3.802 -6.481 1.00 0.00 H new ATOM 165 N LEU A 10 -3.461 0.517 -1.142 1.00 0.00 N ATOM 166 CA LEU A 10 -3.342 1.502 -0.073 1.00 0.00 C ATOM 167 C LEU A 10 -1.977 1.414 0.604 1.00 0.00 C ATOM 168 O LEU A 10 -1.480 2.399 1.150 1.00 0.00 O ATOM 169 CB LEU A 10 -4.452 1.305 0.962 1.00 0.00 C ATOM 170 CG LEU A 10 -4.397 -0.015 1.732 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.397 0.076 2.876 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.777 -0.381 2.257 1.00 0.00 C ATOM 0 H LEU A 10 -4.196 -0.176 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.443 2.492 -0.518 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.410 2.126 1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.415 1.372 0.456 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.068 -0.799 1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.371 -0.872 3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.406 0.294 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.696 0.871 3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.721 -1.323 2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.132 0.404 2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.468 -0.487 1.421 1.00 0.00 H new ATOM 184 N ALA A 11 -1.374 0.229 0.564 1.00 0.00 N ATOM 185 CA ALA A 11 -0.066 0.018 1.173 1.00 0.00 C ATOM 186 C ALA A 11 0.991 0.909 0.528 1.00 0.00 C ATOM 187 O ALA A 11 1.954 1.314 1.177 1.00 0.00 O ATOM 188 CB ALA A 11 0.336 -1.446 1.066 1.00 0.00 C ATOM 0 H ALA A 11 -1.770 -0.598 0.117 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.135 0.288 2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.314 -1.589 1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.400 -2.064 1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.382 -1.735 0.016 1.00 0.00 H new ATOM 194 N ARG A 12 0.803 1.208 -0.754 1.00 0.00 N ATOM 195 CA ARG A 12 1.742 2.050 -1.487 1.00 0.00 C ATOM 196 C ARG A 12 1.251 3.494 -1.540 1.00 0.00 C ATOM 197 O ARG A 12 1.404 4.175 -2.554 1.00 0.00 O ATOM 198 CB ARG A 12 1.938 1.514 -2.906 1.00 0.00 C ATOM 199 CG ARG A 12 2.728 0.217 -2.962 1.00 0.00 C ATOM 200 CD ARG A 12 2.455 -0.546 -4.249 1.00 0.00 C ATOM 201 NE ARG A 12 1.121 -1.142 -4.261 1.00 0.00 N ATOM 202 CZ ARG A 12 0.725 -2.057 -5.143 1.00 0.00 C ATOM 203 NH1 ARG A 12 1.557 -2.485 -6.084 1.00 0.00 N ATOM 204 NH2 ARG A 12 -0.506 -2.548 -5.081 1.00 0.00 N ATOM 0 H ARG A 12 0.010 0.880 -1.306 1.00 0.00 H new ATOM 0 HA ARG A 12 2.697 2.029 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.962 1.355 -3.364 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.451 2.268 -3.503 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.793 0.435 -2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.468 -0.406 -2.106 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.558 0.129 -5.099 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.203 -1.329 -4.371 1.00 0.00 H new ATOM 0 HE ARG A 12 0.454 -0.839 -3.552 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.505 -2.113 -6.134 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.248 -3.186 -6.757 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.148 -2.224 -4.358 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.810 -3.249 -5.757 1.00 0.00 H new ATOM 218 N MET A 13 0.662 3.955 -0.441 1.00 0.00 N ATOM 219 CA MET A 13 0.150 5.317 -0.363 1.00 0.00 C ATOM 220 C MET A 13 0.006 5.764 1.088 1.00 0.00 C ATOM 221 O MET A 13 0.397 6.875 1.448 1.00 0.00 O ATOM 222 CB MET A 13 -1.201 5.418 -1.075 1.00 0.00 C ATOM 223 CG MET A 13 -1.402 6.733 -1.813 1.00 0.00 C ATOM 224 SD MET A 13 -2.697 7.753 -1.082 1.00 0.00 S ATOM 225 CE MET A 13 -1.721 9.059 -0.340 1.00 0.00 C ATOM 0 H MET A 13 0.528 3.405 0.407 1.00 0.00 H new ATOM 0 HA MET A 13 0.865 5.975 -0.857 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.291 4.595 -1.784 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.999 5.296 -0.342 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.465 7.290 -1.816 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.653 6.526 -2.853 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.267 9.489 0.500 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.775 8.650 0.014 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.527 9.834 -1.081 1.00 0.00 H new ATOM 235 N SER A 14 -0.557 4.892 1.918 1.00 0.00 N ATOM 236 CA SER A 14 -0.752 5.197 3.331 1.00 0.00 C ATOM 237 C SER A 14 0.580 5.189 4.077 1.00 0.00 C ATOM 238 O SER A 14 1.643 5.299 3.466 1.00 0.00 O ATOM 239 CB SER A 14 -1.720 4.192 3.961 1.00 0.00 C ATOM 240 OG SER A 14 -2.697 4.850 4.748 1.00 0.00 O ATOM 0 H SER A 14 -0.886 3.969 1.637 1.00 0.00 H new ATOM 0 HA SER A 14 -1.181 6.196 3.410 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.209 3.613 3.178 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.165 3.486 4.579 1.00 0.00 H new ATOM 0 HG SER A 14 -3.304 4.187 5.138 1.00 0.00 H new ATOM 246 N ALA A 15 0.518 5.068 5.401 1.00 0.00 N ATOM 247 CA ALA A 15 1.724 5.058 6.219 1.00 0.00 C ATOM 248 C ALA A 15 2.499 6.358 6.034 1.00 0.00 C ATOM 249 O ALA A 15 1.943 7.354 5.571 1.00 0.00 O ATOM 250 CB ALA A 15 2.592 3.858 5.864 1.00 0.00 C ATOM 0 H ALA A 15 -0.351 4.976 5.927 1.00 0.00 H new ATOM 0 HA ALA A 15 1.437 4.976 7.267 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.490 3.863 6.482 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.033 2.939 6.042 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.875 3.912 4.813 1.00 0.00 H new ATOM 256 N TYR A 16 3.781 6.350 6.394 1.00 0.00 N ATOM 257 CA TYR A 16 4.616 7.547 6.254 1.00 0.00 C ATOM 258 C TYR A 16 4.411 8.188 4.887 1.00 0.00 C ATOM 259 O TYR A 16 4.401 7.504 3.864 1.00 0.00 O ATOM 260 CB TYR A 16 6.105 7.237 6.463 1.00 0.00 C ATOM 261 CG TYR A 16 6.435 5.766 6.556 1.00 0.00 C ATOM 262 CD1 TYR A 16 6.182 4.914 5.491 1.00 0.00 C ATOM 263 CD2 TYR A 16 6.999 5.232 7.707 1.00 0.00 C ATOM 264 CE1 TYR A 16 6.482 3.566 5.569 1.00 0.00 C ATOM 265 CE2 TYR A 16 7.302 3.887 7.794 1.00 0.00 C ATOM 266 CZ TYR A 16 7.042 3.058 6.722 1.00 0.00 C ATOM 267 OH TYR A 16 7.343 1.718 6.805 1.00 0.00 O ATOM 0 H TYR A 16 4.263 5.538 6.781 1.00 0.00 H new ATOM 0 HA TYR A 16 4.305 8.245 7.031 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.672 7.672 5.640 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.440 7.729 7.376 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.744 5.309 4.587 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.204 5.878 8.548 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.279 2.915 4.732 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.740 3.486 8.696 1.00 0.00 H new ATOM 0 HH TYR A 16 7.732 1.524 7.683 1.00 0.00 H new ATOM 277 N ALA A 17 4.242 9.503 4.878 1.00 0.00 N ATOM 278 CA ALA A 17 4.027 10.234 3.635 1.00 0.00 C ATOM 279 C ALA A 17 3.974 11.738 3.882 1.00 0.00 C ATOM 280 O ALA A 17 2.914 12.357 3.777 1.00 0.00 O ATOM 281 CB ALA A 17 2.746 9.757 2.964 1.00 0.00 C ATOM 0 H ALA A 17 4.249 10.085 5.715 1.00 0.00 H new ATOM 0 HA ALA A 17 4.869 10.036 2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.594 10.309 2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.825 8.692 2.744 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.901 9.928 3.631 1.00 0.00 H new ATOM 287 N ALA A 18 5.122 12.320 4.207 1.00 0.00 N ATOM 288 CA ALA A 18 5.208 13.752 4.467 1.00 0.00 C ATOM 289 C ALA A 18 4.288 14.162 5.612 1.00 0.00 C ATOM 290 O ALA A 18 3.150 14.577 5.390 1.00 0.00 O ATOM 291 CB ALA A 18 4.867 14.536 3.208 1.00 0.00 C ATOM 0 H ALA A 18 6.007 11.822 4.297 1.00 0.00 H new ATOM 0 HA ALA A 18 6.232 13.981 4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.935 15.604 3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.568 14.275 2.416 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.853 14.292 2.891 1.00 0.00 H new ATOM 297 N ARG A 19 4.790 14.047 6.837 1.00 0.00 N ATOM 298 CA ARG A 19 4.014 14.409 8.018 1.00 0.00 C ATOM 299 C ARG A 19 4.878 14.352 9.275 1.00 0.00 C ATOM 300 O ARG A 19 5.227 15.385 9.847 1.00 0.00 O ATOM 301 CB ARG A 19 2.808 13.479 8.169 1.00 0.00 C ATOM 302 CG ARG A 19 1.906 13.838 9.339 1.00 0.00 C ATOM 303 CD ARG A 19 0.454 13.967 8.908 1.00 0.00 C ATOM 304 NE ARG A 19 -0.465 13.879 10.040 1.00 0.00 N ATOM 305 CZ ARG A 19 -0.604 14.833 10.957 1.00 0.00 C ATOM 306 NH1 ARG A 19 0.112 15.947 10.881 1.00 0.00 N ATOM 307 NH2 ARG A 19 -1.464 14.672 11.955 1.00 0.00 N ATOM 0 H ARG A 19 5.730 13.706 7.038 1.00 0.00 H new ATOM 0 HA ARG A 19 3.659 15.432 7.889 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.223 13.503 7.249 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.162 12.456 8.294 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.990 13.074 10.112 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.239 14.777 9.781 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.311 14.920 8.399 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.219 13.183 8.189 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.033 13.037 10.133 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.774 16.076 10.116 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.000 16.674 11.587 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.018 13.818 12.018 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.571 15.403 12.659 1.00 0.00 H new ATOM 321 N ARG A 20 5.223 13.139 9.697 1.00 0.00 N ATOM 322 CA ARG A 20 6.048 12.951 10.884 1.00 0.00 C ATOM 323 C ARG A 20 6.835 11.647 10.797 1.00 0.00 C ATOM 324 O ARG A 20 6.551 10.688 11.515 1.00 0.00 O ATOM 325 CB ARG A 20 5.177 12.956 12.143 1.00 0.00 C ATOM 326 CG ARG A 20 5.966 12.780 13.430 1.00 0.00 C ATOM 327 CD ARG A 20 5.167 13.230 14.644 1.00 0.00 C ATOM 328 NE ARG A 20 3.959 12.429 14.834 1.00 0.00 N ATOM 329 CZ ARG A 20 2.756 12.767 14.370 1.00 0.00 C ATOM 330 NH1 ARG A 20 2.587 13.893 13.687 1.00 0.00 N ATOM 331 NH2 ARG A 20 1.717 11.974 14.592 1.00 0.00 N ATOM 0 H ARG A 20 4.944 12.273 9.235 1.00 0.00 H new ATOM 0 HA ARG A 20 6.756 13.778 10.940 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.626 13.896 12.190 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.439 12.157 12.067 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.245 11.733 13.546 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.892 13.352 13.371 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.791 13.161 15.535 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.892 14.278 14.528 1.00 0.00 H new ATOM 0 HE ARG A 20 4.042 11.556 15.355 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.382 14.508 13.513 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.662 14.143 13.336 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.839 11.108 15.117 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.795 12.230 14.238 1.00 0.00 H new ATOM 345 N LEU A 21 7.829 11.619 9.915 1.00 0.00 N ATOM 346 CA LEU A 21 8.660 10.436 9.735 1.00 0.00 C ATOM 347 C LEU A 21 10.103 10.826 9.430 1.00 0.00 C ATOM 348 O LEU A 21 10.441 12.009 9.389 1.00 0.00 O ATOM 349 CB LEU A 21 8.106 9.553 8.610 1.00 0.00 C ATOM 350 CG LEU A 21 7.612 10.299 7.365 1.00 0.00 C ATOM 351 CD1 LEU A 21 6.287 10.991 7.645 1.00 0.00 C ATOM 352 CD2 LEU A 21 8.652 11.302 6.890 1.00 0.00 C ATOM 0 H LEU A 21 8.078 12.404 9.313 1.00 0.00 H new ATOM 0 HA LEU A 21 8.644 9.870 10.667 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.883 8.852 8.307 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.281 8.962 9.009 1.00 0.00 H new ATOM 0 HG LEU A 21 7.455 9.569 6.570 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.954 11.515 6.749 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.542 10.248 7.930 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.415 11.707 8.457 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.281 11.820 6.006 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.846 12.027 7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.576 10.779 6.643 1.00 0.00 H new ATOM 364 N ALA A 22 10.950 9.824 9.217 1.00 0.00 N ATOM 365 CA ALA A 22 12.356 10.066 8.915 1.00 0.00 C ATOM 366 C ALA A 22 12.509 10.894 7.644 1.00 0.00 C ATOM 367 O ALA A 22 12.797 12.089 7.701 1.00 0.00 O ATOM 368 CB ALA A 22 13.100 8.745 8.782 1.00 0.00 C ATOM 0 H ALA A 22 10.688 8.839 9.248 1.00 0.00 H new ATOM 0 HA ALA A 22 12.789 10.633 9.739 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.149 8.939 8.556 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.027 8.190 9.717 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.658 8.158 7.977 1.00 0.00 H new ATOM 374 N ASN A 23 12.316 10.250 6.497 1.00 0.00 N ATOM 375 CA ASN A 23 12.432 10.928 5.212 1.00 0.00 C ATOM 376 C ASN A 23 11.080 11.469 4.757 1.00 0.00 C ATOM 377 O ASN A 23 10.130 10.667 4.647 1.00 0.00 O ATOM 378 CB ASN A 23 12.993 9.973 4.157 1.00 0.00 C ATOM 379 CG ASN A 23 13.479 10.700 2.918 1.00 0.00 C ATOM 380 OD1 ASN A 23 12.698 11.006 2.018 1.00 0.00 O ATOM 381 ND2 ASN A 23 14.777 10.979 2.867 1.00 0.00 N ATOM 382 OXT ASN A 23 10.984 12.691 4.517 1.00 0.00 O ATOM 0 H ASN A 23 12.079 9.260 6.432 1.00 0.00 H new ATOM 0 HA ASN A 23 13.116 11.768 5.333 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.817 9.404 4.588 1.00 0.00 H new ATOM 0 HB3 ASN A 23 12.223 9.255 3.875 1.00 0.00 H new ATOM 0 HD21 ASN A 23 15.163 11.466 2.058 1.00 0.00 H new ATOM 0 HD22 ASN A 23 15.388 10.706 3.637 1.00 0.00 H new TER 389 ASN A 23