USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 TYR N :NH3+ -142:sc= 0.276 (180deg=-0.125) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.227 X(o=-0.23,f=-0.0025) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.750 13.128 5.376 1.00 0.00 N ATOM 2 CA TYR A 1 1.462 11.698 5.326 1.00 0.00 C ATOM 3 C TYR A 1 2.282 10.937 6.341 1.00 0.00 C ATOM 4 O TYR A 1 1.794 10.035 7.031 1.00 0.00 O ATOM 5 CB TYR A 1 1.795 11.117 3.918 1.00 0.00 C ATOM 6 CG TYR A 1 3.237 11.312 3.430 1.00 0.00 C ATOM 7 CD1 TYR A 1 4.233 10.410 3.820 1.00 0.00 C ATOM 8 CD2 TYR A 1 3.571 12.391 2.606 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.539 10.568 3.367 1.00 0.00 C ATOM 10 CE2 TYR A 1 4.880 12.548 2.155 1.00 0.00 C ATOM 11 CZ TYR A 1 5.861 11.636 2.533 1.00 0.00 C ATOM 12 OH TYR A 1 7.144 11.792 2.090 1.00 0.00 O ATOM 0 H1 TYR A 1 0.871 13.664 5.229 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.152 13.369 6.304 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.432 13.371 4.630 1.00 0.00 H new ATOM 0 HA TYR A 1 0.400 11.583 5.545 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.578 10.049 3.928 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.122 11.573 3.191 1.00 0.00 H new ATOM 0 HD1 TYR A 1 3.987 9.588 4.475 1.00 0.00 H new ATOM 0 HD2 TYR A 1 2.813 13.104 2.318 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.302 9.863 3.662 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.133 13.378 1.512 1.00 0.00 H new ATOM 0 HH TYR A 1 7.198 12.585 1.517 1.00 0.00 H new ATOM 24 N SER A 2 3.545 11.301 6.454 1.00 0.00 N ATOM 25 CA SER A 2 4.485 10.572 7.304 1.00 0.00 C ATOM 26 C SER A 2 4.798 9.220 6.700 1.00 0.00 C ATOM 27 O SER A 2 3.911 8.419 6.391 1.00 0.00 O ATOM 28 CB SER A 2 3.950 10.474 8.755 1.00 0.00 C ATOM 29 OG SER A 2 4.996 10.511 9.734 1.00 0.00 O ATOM 0 H SER A 2 3.951 12.100 5.968 1.00 0.00 H new ATOM 0 HA SER A 2 5.424 11.122 7.357 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.257 11.295 8.939 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.385 9.549 8.868 1.00 0.00 H new ATOM 0 HG SER A 2 4.607 10.448 10.631 1.00 0.00 H new ATOM 35 N ASP A 3 6.069 8.958 6.480 1.00 0.00 N ATOM 36 CA ASP A 3 6.584 7.766 5.796 1.00 0.00 C ATOM 37 C ASP A 3 5.787 6.492 5.923 1.00 0.00 C ATOM 38 O ASP A 3 5.504 5.791 4.917 1.00 0.00 O ATOM 39 CB ASP A 3 8.056 7.520 6.275 1.00 0.00 C ATOM 40 CG ASP A 3 9.002 6.888 5.246 1.00 0.00 C ATOM 41 OD1 ASP A 3 8.907 7.085 4.043 1.00 0.00 O ATOM 42 OD2 ASP A 3 9.937 6.070 5.816 1.00 0.00 O ATOM 0 H ASP A 3 6.811 9.589 6.781 1.00 0.00 H new ATOM 0 HA ASP A 3 6.510 8.001 4.734 1.00 0.00 H new ATOM 0 HB2 ASP A 3 8.479 8.474 6.590 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.028 6.878 7.155 1.00 0.00 H new ATOM 47 N GLU A 4 5.401 6.100 7.120 1.00 0.00 N ATOM 48 CA GLU A 4 4.820 4.781 7.378 1.00 0.00 C ATOM 49 C GLU A 4 3.457 4.609 6.751 1.00 0.00 C ATOM 50 O GLU A 4 3.127 3.561 6.186 1.00 0.00 O ATOM 51 CB GLU A 4 4.754 4.571 8.919 1.00 0.00 C ATOM 52 CG GLU A 4 3.581 5.273 9.680 1.00 0.00 C ATOM 53 CD GLU A 4 3.461 5.054 11.189 1.00 0.00 C ATOM 54 OE1 GLU A 4 4.139 4.237 11.799 1.00 0.00 O ATOM 55 OE2 GLU A 4 2.534 5.851 11.790 1.00 0.00 O ATOM 0 H GLU A 4 5.478 6.685 7.952 1.00 0.00 H new ATOM 0 HA GLU A 4 5.455 4.025 6.916 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.691 3.500 9.113 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.693 4.918 9.349 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.666 6.346 9.506 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.647 4.949 9.222 1.00 0.00 H new ATOM 62 N LEU A 5 2.633 5.635 6.856 1.00 0.00 N ATOM 63 CA LEU A 5 1.247 5.560 6.403 1.00 0.00 C ATOM 64 C LEU A 5 1.176 5.325 4.913 1.00 0.00 C ATOM 65 O LEU A 5 0.257 4.682 4.396 1.00 0.00 O ATOM 66 CB LEU A 5 0.468 6.847 6.799 1.00 0.00 C ATOM 67 CG LEU A 5 -0.249 6.873 8.176 1.00 0.00 C ATOM 68 CD1 LEU A 5 -0.602 8.297 8.636 1.00 0.00 C ATOM 69 CD2 LEU A 5 -1.522 6.015 8.125 1.00 0.00 C ATOM 0 H LEU A 5 2.897 6.537 7.253 1.00 0.00 H new ATOM 0 HA LEU A 5 0.776 4.711 6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.168 7.682 6.772 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.281 7.034 6.029 1.00 0.00 H new ATOM 0 HG LEU A 5 0.450 6.462 8.904 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.101 8.253 9.604 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.310 8.887 8.724 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.266 8.761 7.906 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.017 6.040 9.096 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.196 6.408 7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.258 4.986 7.879 1.00 0.00 H new ATOM 81 N ARG A 6 2.147 5.857 4.193 1.00 0.00 N ATOM 82 CA ARG A 6 2.209 5.698 2.743 1.00 0.00 C ATOM 83 C ARG A 6 2.495 4.264 2.364 1.00 0.00 C ATOM 84 O ARG A 6 1.896 3.696 1.446 1.00 0.00 O ATOM 85 CB ARG A 6 3.295 6.656 2.178 1.00 0.00 C ATOM 86 CG ARG A 6 3.316 6.774 0.631 1.00 0.00 C ATOM 87 CD ARG A 6 2.741 8.105 0.129 1.00 0.00 C ATOM 88 NE ARG A 6 2.497 7.987 -1.331 1.00 0.00 N ATOM 89 CZ ARG A 6 3.232 8.548 -2.282 1.00 0.00 C ATOM 90 NH1 ARG A 6 4.276 9.291 -2.060 1.00 0.00 N ATOM 91 NH2 ARG A 6 2.884 8.339 -3.502 1.00 0.00 N ATOM 0 H ARG A 6 2.910 6.407 4.588 1.00 0.00 H new ATOM 0 HA ARG A 6 1.242 5.954 2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.141 7.648 2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.273 6.314 2.516 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.342 6.670 0.277 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.745 5.951 0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.813 8.339 0.651 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.436 8.920 0.333 1.00 0.00 H new ATOM 0 HE ARG A 6 1.697 7.428 -1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.577 9.475 -1.103 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.794 9.690 -2.843 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.070 7.760 -3.708 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.422 8.752 -4.264 1.00 0.00 H new ATOM 105 N GLN A 7 3.440 3.662 3.062 1.00 0.00 N ATOM 106 CA GLN A 7 3.819 2.272 2.826 1.00 0.00 C ATOM 107 C GLN A 7 2.665 1.337 3.098 1.00 0.00 C ATOM 108 O GLN A 7 2.560 0.245 2.529 1.00 0.00 O ATOM 109 CB GLN A 7 5.029 1.929 3.723 1.00 0.00 C ATOM 110 CG GLN A 7 6.440 2.272 3.140 1.00 0.00 C ATOM 111 CD GLN A 7 7.136 1.261 2.221 1.00 0.00 C ATOM 112 OE1 GLN A 7 7.458 1.561 1.082 1.00 0.00 O ATOM 113 NE2 GLN A 7 7.418 0.062 2.662 1.00 0.00 N ATOM 0 H GLN A 7 3.968 4.117 3.807 1.00 0.00 H new ATOM 0 HA GLN A 7 4.092 2.146 1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.913 2.455 4.671 1.00 0.00 H new ATOM 0 HB3 GLN A 7 5.000 0.862 3.945 1.00 0.00 H new ATOM 0 HG2 GLN A 7 6.348 3.208 2.588 1.00 0.00 H new ATOM 0 HG3 GLN A 7 7.105 2.462 3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.157 -0.207 3.611 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.899 -0.604 2.057 1.00 0.00 H new ATOM 122 N ARG A 8 1.783 1.744 3.991 1.00 0.00 N ATOM 123 CA ARG A 8 0.584 0.974 4.314 1.00 0.00 C ATOM 124 C ARG A 8 -0.354 0.916 3.133 1.00 0.00 C ATOM 125 O ARG A 8 -0.957 -0.114 2.819 1.00 0.00 O ATOM 126 CB ARG A 8 -0.104 1.627 5.547 1.00 0.00 C ATOM 127 CG ARG A 8 -1.327 0.856 6.106 1.00 0.00 C ATOM 128 CD ARG A 8 -2.591 1.059 5.261 1.00 0.00 C ATOM 129 NE ARG A 8 -3.238 2.327 5.684 1.00 0.00 N ATOM 130 CZ ARG A 8 -4.082 2.459 6.699 1.00 0.00 C ATOM 131 NH1 ARG A 8 -4.463 1.483 7.469 1.00 0.00 N ATOM 132 NH2 ARG A 8 -4.552 3.634 6.930 1.00 0.00 N ATOM 0 H ARG A 8 1.872 2.615 4.515 1.00 0.00 H new ATOM 0 HA ARG A 8 0.859 -0.053 4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.634 1.731 6.342 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.423 2.633 5.275 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.092 -0.207 6.151 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.521 1.183 7.128 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.337 1.098 4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.275 0.221 5.394 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.015 3.167 5.149 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.109 0.540 7.310 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.116 1.661 8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.273 4.420 6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.204 3.780 7.701 1.00 0.00 H new ATOM 146 N LEU A 9 -0.503 2.046 2.463 1.00 0.00 N ATOM 147 CA LEU A 9 -1.310 2.128 1.249 1.00 0.00 C ATOM 148 C LEU A 9 -0.734 1.259 0.157 1.00 0.00 C ATOM 149 O LEU A 9 -1.446 0.737 -0.707 1.00 0.00 O ATOM 150 CB LEU A 9 -1.436 3.605 0.777 1.00 0.00 C ATOM 151 CG LEU A 9 -2.376 4.549 1.574 1.00 0.00 C ATOM 152 CD1 LEU A 9 -2.306 6.007 1.089 1.00 0.00 C ATOM 153 CD2 LEU A 9 -3.824 4.046 1.491 1.00 0.00 C ATOM 0 H LEU A 9 -0.073 2.929 2.739 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.309 1.756 1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.438 4.044 0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.773 3.596 -0.260 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.033 4.535 2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.984 6.621 1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.288 6.379 1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.597 6.056 0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.475 4.716 2.054 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.142 4.022 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.885 3.042 1.912 1.00 0.00 H new ATOM 165 N ALA A 10 0.574 1.084 0.185 1.00 0.00 N ATOM 166 CA ALA A 10 1.265 0.225 -0.774 1.00 0.00 C ATOM 167 C ALA A 10 0.936 -1.231 -0.540 1.00 0.00 C ATOM 168 O ALA A 10 0.932 -2.054 -1.461 1.00 0.00 O ATOM 169 CB ALA A 10 2.773 0.515 -0.666 1.00 0.00 C ATOM 0 H ALA A 10 1.189 1.528 0.867 1.00 0.00 H new ATOM 0 HA ALA A 10 0.932 0.441 -1.789 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.316 -0.113 -1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.959 1.564 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.113 0.300 0.347 1.00 0.00 H new ATOM 175 N ALA A 11 0.673 -1.576 0.706 1.00 0.00 N ATOM 176 CA ALA A 11 0.381 -2.956 1.087 1.00 0.00 C ATOM 177 C ALA A 11 -0.965 -3.397 0.562 1.00 0.00 C ATOM 178 O ALA A 11 -1.204 -4.579 0.290 1.00 0.00 O ATOM 179 CB ALA A 11 0.478 -3.053 2.621 1.00 0.00 C ATOM 0 H ALA A 11 0.654 -0.916 1.483 1.00 0.00 H new ATOM 0 HA ALA A 11 1.106 -3.636 0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.264 -4.075 2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.483 -2.778 2.940 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.245 -2.375 3.075 1.00 0.00 H new ATOM 185 N ARG A 12 -1.873 -2.451 0.415 1.00 0.00 N ATOM 186 CA ARG A 12 -3.180 -2.719 -0.181 1.00 0.00 C ATOM 187 C ARG A 12 -3.046 -2.957 -1.669 1.00 0.00 C ATOM 188 O ARG A 12 -3.540 -3.938 -2.231 1.00 0.00 O ATOM 189 CB ARG A 12 -4.120 -1.518 0.111 1.00 0.00 C ATOM 190 CG ARG A 12 -5.566 -1.669 -0.426 1.00 0.00 C ATOM 191 CD ARG A 12 -6.490 -2.407 0.550 1.00 0.00 C ATOM 192 NE ARG A 12 -7.875 -1.907 0.344 1.00 0.00 N ATOM 193 CZ ARG A 12 -8.330 -0.718 0.716 1.00 0.00 C ATOM 194 NH1 ARG A 12 -7.644 0.148 1.400 1.00 0.00 N ATOM 195 NH2 ARG A 12 -9.530 -0.409 0.372 1.00 0.00 N ATOM 0 H ARG A 12 -1.733 -1.482 0.700 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.606 -3.622 0.257 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.164 -1.365 1.189 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.680 -0.619 -0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.977 -0.681 -0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.542 -2.207 -1.374 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.444 -3.482 0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.172 -2.235 1.578 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.532 -2.532 -0.124 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.689 -0.069 1.686 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.060 1.045 1.651 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.092 -1.068 -0.166 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.920 0.496 0.637 1.00 0.00 H new ATOM 209 N LEU A 13 -2.376 -2.031 -2.332 1.00 0.00 N ATOM 210 CA LEU A 13 -2.061 -2.168 -3.751 1.00 0.00 C ATOM 211 C LEU A 13 -1.464 -3.522 -4.054 1.00 0.00 C ATOM 212 O LEU A 13 -1.674 -4.104 -5.123 1.00 0.00 O ATOM 213 CB LEU A 13 -1.101 -1.030 -4.205 1.00 0.00 C ATOM 214 CG LEU A 13 -0.233 -1.273 -5.469 1.00 0.00 C ATOM 215 CD1 LEU A 13 -1.119 -1.292 -6.723 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.882 -0.228 -5.638 1.00 0.00 C ATOM 0 H LEU A 13 -2.035 -1.167 -1.910 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.992 -2.084 -4.312 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.700 -0.136 -4.378 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.429 -0.808 -3.376 1.00 0.00 H new ATOM 0 HG LEU A 13 0.250 -2.241 -5.337 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.500 -1.463 -7.604 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.855 -2.091 -6.636 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.632 -0.335 -6.821 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.455 -0.450 -6.538 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.440 0.765 -5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.542 -0.257 -4.771 1.00 0.00 H new ATOM 228 N GLU A 14 -0.688 -4.037 -3.119 1.00 0.00 N ATOM 229 CA GLU A 14 0.048 -5.283 -3.312 1.00 0.00 C ATOM 230 C GLU A 14 -0.899 -6.452 -3.444 1.00 0.00 C ATOM 231 O GLU A 14 -0.722 -7.357 -4.264 1.00 0.00 O ATOM 232 CB GLU A 14 1.016 -5.480 -2.108 1.00 0.00 C ATOM 233 CG GLU A 14 2.052 -6.647 -2.191 1.00 0.00 C ATOM 234 CD GLU A 14 2.999 -6.863 -1.007 1.00 0.00 C ATOM 235 OE1 GLU A 14 4.052 -6.254 -0.877 1.00 0.00 O ATOM 236 OE2 GLU A 14 2.558 -7.794 -0.116 1.00 0.00 O ATOM 0 H GLU A 14 -0.547 -3.608 -2.204 1.00 0.00 H new ATOM 0 HA GLU A 14 0.624 -5.230 -4.236 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.568 -4.551 -1.966 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.412 -5.631 -1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.498 -7.573 -2.347 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.662 -6.487 -3.080 1.00 0.00 H new ATOM 243 N ALA A 15 -1.923 -6.454 -2.609 1.00 0.00 N ATOM 244 CA ALA A 15 -2.897 -7.542 -2.578 1.00 0.00 C ATOM 245 C ALA A 15 -3.679 -7.600 -3.869 1.00 0.00 C ATOM 246 O ALA A 15 -4.064 -8.667 -4.358 1.00 0.00 O ATOM 247 CB ALA A 15 -3.798 -7.335 -1.347 1.00 0.00 C ATOM 0 H ALA A 15 -2.106 -5.710 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.397 -8.506 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.537 -8.135 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.188 -7.349 -0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.308 -6.375 -1.426 1.00 0.00 H new ATOM 253 N LEU A 16 -3.939 -6.437 -4.437 1.00 0.00 N ATOM 254 CA LEU A 16 -4.778 -6.321 -5.627 1.00 0.00 C ATOM 255 C LEU A 16 -4.036 -6.727 -6.878 1.00 0.00 C ATOM 256 O LEU A 16 -4.621 -7.230 -7.847 1.00 0.00 O ATOM 257 CB LEU A 16 -5.329 -4.871 -5.760 1.00 0.00 C ATOM 258 CG LEU A 16 -6.434 -4.413 -4.771 1.00 0.00 C ATOM 259 CD1 LEU A 16 -7.087 -3.083 -5.185 1.00 0.00 C ATOM 260 CD2 LEU A 16 -7.511 -5.499 -4.641 1.00 0.00 C ATOM 0 H LEU A 16 -3.579 -5.547 -4.092 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.616 -7.008 -5.510 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.488 -4.185 -5.661 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.718 -4.754 -6.771 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.949 -4.251 -3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.852 -2.811 -4.458 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.328 -2.301 -5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.544 -3.193 -6.168 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.281 -5.166 -3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.960 -5.685 -5.617 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.058 -6.418 -4.269 1.00 0.00 H new ATOM 272 N LYS A 17 -2.736 -6.503 -6.892 1.00 0.00 N ATOM 273 CA LYS A 17 -1.916 -6.732 -8.080 1.00 0.00 C ATOM 274 C LYS A 17 -1.496 -8.176 -8.239 1.00 0.00 C ATOM 275 O LYS A 17 -0.916 -8.560 -9.267 1.00 0.00 O ATOM 276 CB LYS A 17 -0.666 -5.807 -8.014 1.00 0.00 C ATOM 277 CG LYS A 17 0.416 -6.312 -7.028 1.00 0.00 C ATOM 278 CD LYS A 17 1.700 -6.826 -7.687 1.00 0.00 C ATOM 279 CE LYS A 17 1.794 -8.345 -7.494 1.00 0.00 C ATOM 280 NZ LYS A 17 2.475 -8.944 -8.656 1.00 0.00 N ATOM 0 H LYS A 17 -2.214 -6.158 -6.086 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.522 -6.494 -8.954 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.230 -5.724 -9.010 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.979 -4.805 -7.718 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.674 -5.500 -6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.010 -7.112 -6.423 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.700 -6.582 -8.749 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.569 -6.337 -7.247 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.342 -8.573 -6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.797 -8.771 -7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.540 -9.974 -8.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.935 -8.736 -9.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.432 -8.545 -8.742 1.00 0.00 H new ATOM 294 N GLU A 18 -1.745 -8.997 -7.238 1.00 0.00 N ATOM 295 CA GLU A 18 -1.492 -10.435 -7.318 1.00 0.00 C ATOM 296 C GLU A 18 -1.947 -11.018 -8.635 1.00 0.00 C ATOM 297 O GLU A 18 -1.149 -11.229 -9.559 1.00 0.00 O ATOM 298 CB GLU A 18 -2.212 -11.118 -6.118 1.00 0.00 C ATOM 299 CG GLU A 18 -2.224 -12.681 -6.078 1.00 0.00 C ATOM 300 CD GLU A 18 -2.558 -13.374 -4.755 1.00 0.00 C ATOM 301 OE1 GLU A 18 -3.383 -12.650 -3.949 1.00 0.00 O ATOM 302 OE2 GLU A 18 -2.124 -14.478 -4.454 1.00 0.00 O ATOM 0 H GLU A 18 -2.129 -8.693 -6.343 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.419 -10.617 -7.265 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.746 -10.762 -5.199 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.246 -10.773 -6.106 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.940 -13.026 -6.823 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.241 -13.029 -6.396 1.00 0.00 H new ATOM 309 N ASN A 19 -3.230 -11.307 -8.747 1.00 0.00 N ATOM 310 CA ASN A 19 -3.796 -11.830 -9.988 1.00 0.00 C ATOM 311 C ASN A 19 -3.532 -10.890 -11.140 1.00 0.00 C ATOM 312 O ASN A 19 -2.676 -11.131 -11.998 1.00 0.00 O ATOM 313 CB ASN A 19 -5.325 -12.065 -9.810 1.00 0.00 C ATOM 314 CG ASN A 19 -5.783 -13.511 -9.593 1.00 0.00 C ATOM 315 OD1 ASN A 19 -6.647 -13.808 -8.781 1.00 0.00 O ATOM 316 ND2 ASN A 19 -5.230 -14.458 -10.302 1.00 0.00 N ATOM 0 H ASN A 19 -3.907 -11.190 -7.993 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.315 -12.781 -10.218 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.663 -11.471 -8.961 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.833 -11.677 -10.693 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.521 -15.427 -10.174 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.507 -14.228 -10.984 1.00 0.00 H new ATOM 323 N GLY A 20 -4.268 -9.795 -11.176 1.00 0.00 N ATOM 324 CA GLY A 20 -4.186 -8.843 -12.280 1.00 0.00 C ATOM 325 C GLY A 20 -3.940 -7.443 -11.772 1.00 0.00 C ATOM 326 O GLY A 20 -2.799 -6.891 -11.845 1.00 0.00 O ATOM 327 OXT GLY A 20 -4.943 -6.850 -11.266 1.00 0.00 O ATOM 0 H GLY A 20 -4.936 -9.537 -10.450 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.383 -9.134 -12.957 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.112 -8.867 -12.855 1.00 0.00 H new TER 331 GLY A 20