USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=4 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+ -166:sc= 0 (180deg=-0.254) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -55:sc= 0.117 USER MOD Single : A 7 GLN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -124:sc= 0.0385 (180deg=0.00291) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 13.131 -0.192 3.744 1.00 0.00 N ATOM 2 CA TYR A 1 12.714 -1.379 3.003 1.00 0.00 C ATOM 3 C TYR A 1 11.469 -1.986 3.604 1.00 0.00 C ATOM 4 O TYR A 1 10.607 -2.535 2.911 1.00 0.00 O ATOM 5 CB TYR A 1 13.831 -2.466 3.019 1.00 0.00 C ATOM 6 CG TYR A 1 13.527 -3.780 2.289 1.00 0.00 C ATOM 7 CD1 TYR A 1 12.806 -3.777 1.090 1.00 0.00 C ATOM 8 CD2 TYR A 1 13.963 -4.995 2.827 1.00 0.00 C ATOM 9 CE1 TYR A 1 12.531 -4.976 0.437 1.00 0.00 C ATOM 10 CE2 TYR A 1 13.690 -6.192 2.171 1.00 0.00 C ATOM 11 CZ TYR A 1 12.976 -6.180 0.975 1.00 0.00 C ATOM 12 OH TYR A 1 12.708 -7.353 0.329 1.00 0.00 O ATOM 0 H1 TYR A 1 13.832 0.337 3.187 1.00 0.00 H new ATOM 0 H2 TYR A 1 12.304 0.413 3.924 1.00 0.00 H new ATOM 0 H3 TYR A 1 13.554 -0.479 4.650 1.00 0.00 H new ATOM 0 HA TYR A 1 12.516 -1.059 1.980 1.00 0.00 H new ATOM 0 HB2 TYR A 1 14.731 -2.035 2.581 1.00 0.00 H new ATOM 0 HB3 TYR A 1 14.062 -2.700 4.058 1.00 0.00 H new ATOM 0 HD1 TYR A 1 12.462 -2.843 0.670 1.00 0.00 H new ATOM 0 HD2 TYR A 1 14.514 -5.005 3.756 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.972 -4.972 -0.487 1.00 0.00 H new ATOM 0 HE2 TYR A 1 14.031 -7.128 2.588 1.00 0.00 H new ATOM 0 HH TYR A 1 13.089 -8.100 0.836 1.00 0.00 H new ATOM 24 N SER A 2 11.365 -1.910 4.918 1.00 0.00 N ATOM 25 CA SER A 2 10.215 -2.453 5.635 1.00 0.00 C ATOM 26 C SER A 2 9.683 -1.459 6.639 1.00 0.00 C ATOM 27 O SER A 2 9.603 -1.723 7.843 1.00 0.00 O ATOM 28 CB SER A 2 10.571 -3.804 6.305 1.00 0.00 C ATOM 29 OG SER A 2 9.439 -4.441 6.909 1.00 0.00 O ATOM 0 H SER A 2 12.066 -1.475 5.518 1.00 0.00 H new ATOM 0 HA SER A 2 9.422 -2.642 4.912 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.002 -4.472 5.559 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.336 -3.637 7.064 1.00 0.00 H new ATOM 0 HG SER A 2 9.021 -3.827 7.549 1.00 0.00 H new ATOM 35 N ASP A 3 9.294 -0.294 6.153 1.00 0.00 N ATOM 36 CA ASP A 3 8.727 0.747 7.006 1.00 0.00 C ATOM 37 C ASP A 3 8.354 1.970 6.203 1.00 0.00 C ATOM 38 O ASP A 3 7.319 2.608 6.421 1.00 0.00 O ATOM 39 CB ASP A 3 9.708 1.089 8.157 1.00 0.00 C ATOM 40 CG ASP A 3 9.482 2.424 8.883 1.00 0.00 C ATOM 41 OD1 ASP A 3 8.582 2.599 9.691 1.00 0.00 O ATOM 42 OD2 ASP A 3 10.404 3.375 8.543 1.00 0.00 O ATOM 0 H ASP A 3 9.359 -0.040 5.167 1.00 0.00 H new ATOM 0 HA ASP A 3 7.806 0.369 7.450 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.659 0.288 8.895 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.720 1.089 7.753 1.00 0.00 H new ATOM 47 N GLU A 4 9.206 2.322 5.258 1.00 0.00 N ATOM 48 CA GLU A 4 8.930 3.417 4.333 1.00 0.00 C ATOM 49 C GLU A 4 8.246 2.912 3.085 1.00 0.00 C ATOM 50 O GLU A 4 7.376 3.568 2.504 1.00 0.00 O ATOM 51 CB GLU A 4 10.272 4.125 3.993 1.00 0.00 C ATOM 52 CG GLU A 4 11.310 4.290 5.151 1.00 0.00 C ATOM 53 CD GLU A 4 12.471 3.295 5.234 1.00 0.00 C ATOM 54 OE1 GLU A 4 13.227 3.240 4.103 1.00 0.00 O ATOM 55 OE2 GLU A 4 12.694 2.613 6.225 1.00 0.00 O ATOM 0 H GLU A 4 10.104 1.863 5.106 1.00 0.00 H new ATOM 0 HA GLU A 4 8.251 4.130 4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.752 3.570 3.187 1.00 0.00 H new ATOM 0 HB3 GLU A 4 10.041 5.116 3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 4 11.735 5.291 5.076 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.766 4.245 6.094 1.00 0.00 H new ATOM 62 N LEU A 5 8.643 1.732 2.645 1.00 0.00 N ATOM 63 CA LEU A 5 8.148 1.164 1.395 1.00 0.00 C ATOM 64 C LEU A 5 6.938 0.292 1.635 1.00 0.00 C ATOM 65 O LEU A 5 6.044 0.170 0.789 1.00 0.00 O ATOM 66 CB LEU A 5 9.273 0.368 0.674 1.00 0.00 C ATOM 67 CG LEU A 5 10.306 1.162 -0.172 1.00 0.00 C ATOM 68 CD1 LEU A 5 11.619 0.390 -0.383 1.00 0.00 C ATOM 69 CD2 LEU A 5 9.700 1.529 -1.534 1.00 0.00 C ATOM 0 H LEU A 5 9.313 1.140 3.137 1.00 0.00 H new ATOM 0 HA LEU A 5 7.841 1.985 0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.822 -0.192 1.431 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.797 -0.362 0.019 1.00 0.00 H new ATOM 0 HG LEU A 5 10.546 2.066 0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.303 0.992 -0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.074 0.175 0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.412 -0.546 -0.902 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.432 2.085 -2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.425 0.619 -2.067 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.813 2.144 -1.384 1.00 0.00 H new ATOM 81 N ARG A 6 6.896 -0.345 2.790 1.00 0.00 N ATOM 82 CA ARG A 6 5.785 -1.220 3.152 1.00 0.00 C ATOM 83 C ARG A 6 4.487 -0.452 3.220 1.00 0.00 C ATOM 84 O ARG A 6 3.434 -0.906 2.762 1.00 0.00 O ATOM 85 CB ARG A 6 6.108 -1.910 4.507 1.00 0.00 C ATOM 86 CG ARG A 6 5.285 -3.193 4.799 1.00 0.00 C ATOM 87 CD ARG A 6 3.897 -2.881 5.376 1.00 0.00 C ATOM 88 NE ARG A 6 3.350 -4.125 5.975 1.00 0.00 N ATOM 89 CZ ARG A 6 3.522 -4.515 7.231 1.00 0.00 C ATOM 90 NH1 ARG A 6 4.206 -3.854 8.117 1.00 0.00 N ATOM 91 NH2 ARG A 6 2.972 -5.621 7.589 1.00 0.00 N ATOM 0 H ARG A 6 7.623 -0.275 3.502 1.00 0.00 H new ATOM 0 HA ARG A 6 5.660 -1.983 2.384 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.168 -2.164 4.525 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.937 -1.195 5.312 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.172 -3.766 3.879 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.834 -3.821 5.500 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.967 -2.096 6.129 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.234 -2.514 4.593 1.00 0.00 H new ATOM 0 HE ARG A 6 2.795 -4.730 5.370 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.653 -2.973 7.863 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.295 -4.216 9.066 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.429 -6.162 6.916 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.079 -5.958 8.546 1.00 0.00 H new ATOM 105 N GLN A 7 4.542 0.726 3.814 1.00 0.00 N ATOM 106 CA GLN A 7 3.359 1.564 3.982 1.00 0.00 C ATOM 107 C GLN A 7 2.831 2.030 2.646 1.00 0.00 C ATOM 108 O GLN A 7 1.621 2.104 2.410 1.00 0.00 O ATOM 109 CB GLN A 7 3.723 2.767 4.881 1.00 0.00 C ATOM 110 CG GLN A 7 4.498 3.935 4.185 1.00 0.00 C ATOM 111 CD GLN A 7 4.913 5.156 5.013 1.00 0.00 C ATOM 112 OE1 GLN A 7 5.215 6.210 4.475 1.00 0.00 O ATOM 113 NE2 GLN A 7 4.924 5.088 6.320 1.00 0.00 N ATOM 0 H GLN A 7 5.399 1.130 4.192 1.00 0.00 H new ATOM 0 HA GLN A 7 2.569 0.982 4.456 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.803 3.170 5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.325 2.404 5.714 1.00 0.00 H new ATOM 0 HG2 GLN A 7 5.403 3.513 3.747 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.881 4.292 3.360 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.675 4.216 6.787 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.182 5.907 6.871 1.00 0.00 H new ATOM 122 N ARG A 8 3.741 2.369 1.752 1.00 0.00 N ATOM 123 CA ARG A 8 3.381 2.808 0.406 1.00 0.00 C ATOM 124 C ARG A 8 2.628 1.728 -0.334 1.00 0.00 C ATOM 125 O ARG A 8 1.732 1.993 -1.142 1.00 0.00 O ATOM 126 CB ARG A 8 4.674 3.217 -0.352 1.00 0.00 C ATOM 127 CG ARG A 8 5.205 4.637 -0.020 1.00 0.00 C ATOM 128 CD ARG A 8 6.092 5.208 -1.134 1.00 0.00 C ATOM 129 NE ARG A 8 5.212 5.802 -2.173 1.00 0.00 N ATOM 130 CZ ARG A 8 4.773 7.053 -2.187 1.00 0.00 C ATOM 131 NH1 ARG A 8 5.061 7.942 -1.282 1.00 0.00 N ATOM 132 NH2 ARG A 8 4.012 7.404 -3.162 1.00 0.00 N ATOM 0 H ARG A 8 4.745 2.350 1.931 1.00 0.00 H new ATOM 0 HA ARG A 8 2.717 3.670 0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.455 2.491 -0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.484 3.158 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.362 5.307 0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.773 4.601 0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.768 5.963 -0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.712 4.422 -1.566 1.00 0.00 H new ATOM 0 HE ARG A 8 4.921 5.196 -2.940 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.662 7.694 -0.496 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.686 8.888 -1.358 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.768 6.729 -3.887 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.652 8.357 -3.211 1.00 0.00 H new ATOM 146 N LEU A 9 2.995 0.486 -0.078 1.00 0.00 N ATOM 147 CA LEU A 9 2.327 -0.661 -0.686 1.00 0.00 C ATOM 148 C LEU A 9 0.888 -0.751 -0.235 1.00 0.00 C ATOM 149 O LEU A 9 -0.022 -1.075 -1.003 1.00 0.00 O ATOM 150 CB LEU A 9 3.097 -1.973 -0.359 1.00 0.00 C ATOM 151 CG LEU A 9 2.310 -3.165 0.249 1.00 0.00 C ATOM 152 CD1 LEU A 9 1.630 -3.973 -0.865 1.00 0.00 C ATOM 153 CD2 LEU A 9 3.201 -4.096 1.090 1.00 0.00 C ATOM 0 H LEU A 9 3.758 0.240 0.552 1.00 0.00 H new ATOM 0 HA LEU A 9 2.327 -0.524 -1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.565 -2.321 -1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.902 -1.721 0.332 1.00 0.00 H new ATOM 0 HG LEU A 9 1.559 -2.741 0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.081 -4.806 -0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.939 -3.330 -1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.386 -4.357 -1.550 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.599 -4.912 1.491 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.994 -4.504 0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.642 -3.533 1.912 1.00 0.00 H new ATOM 165 N ALA A 10 0.666 -0.477 1.039 1.00 0.00 N ATOM 166 CA ALA A 10 -0.683 -0.419 1.595 1.00 0.00 C ATOM 167 C ALA A 10 -1.499 0.684 0.961 1.00 0.00 C ATOM 168 O ALA A 10 -2.735 0.639 0.928 1.00 0.00 O ATOM 169 CB ALA A 10 -0.556 -0.257 3.121 1.00 0.00 C ATOM 0 H ALA A 10 1.406 -0.289 1.716 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.223 -1.340 1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.550 -0.210 3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.013 -1.108 3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.015 0.662 3.346 1.00 0.00 H new ATOM 175 N ALA A 11 -0.828 1.706 0.465 1.00 0.00 N ATOM 176 CA ALA A 11 -1.497 2.798 -0.239 1.00 0.00 C ATOM 177 C ALA A 11 -2.156 2.303 -1.504 1.00 0.00 C ATOM 178 O ALA A 11 -3.366 2.446 -1.710 1.00 0.00 O ATOM 179 CB ALA A 11 -0.453 3.898 -0.504 1.00 0.00 C ATOM 0 H ALA A 11 0.184 1.808 0.534 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.301 3.213 0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.925 4.728 -1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.049 4.252 0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.354 3.494 -1.115 1.00 0.00 H new ATOM 185 N ARG A 12 -1.362 1.725 -2.385 1.00 0.00 N ATOM 186 CA ARG A 12 -1.851 1.263 -3.682 1.00 0.00 C ATOM 187 C ARG A 12 -2.990 0.287 -3.514 1.00 0.00 C ATOM 188 O ARG A 12 -3.953 0.264 -4.287 1.00 0.00 O ATOM 189 CB ARG A 12 -0.671 0.628 -4.467 1.00 0.00 C ATOM 190 CG ARG A 12 -0.508 1.132 -5.925 1.00 0.00 C ATOM 191 CD ARG A 12 0.315 0.170 -6.792 1.00 0.00 C ATOM 192 NE ARG A 12 1.099 0.971 -7.766 1.00 0.00 N ATOM 193 CZ ARG A 12 2.416 0.929 -7.913 1.00 0.00 C ATOM 194 NH1 ARG A 12 3.209 0.172 -7.215 1.00 0.00 N ATOM 195 NH2 ARG A 12 2.938 1.691 -8.809 1.00 0.00 N ATOM 0 H ARG A 12 -0.367 1.561 -2.230 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.240 2.110 -4.247 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.254 0.824 -3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.806 -0.453 -4.485 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.493 1.266 -6.372 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.027 2.110 -5.916 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.981 -0.427 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.342 -0.526 -7.314 1.00 0.00 H new ATOM 0 HE ARG A 12 0.581 1.607 -8.373 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.826 -0.443 -6.498 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.215 0.193 -7.385 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.342 2.297 -9.374 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.948 1.689 -8.955 1.00 0.00 H new ATOM 209 N LEU A 13 -2.895 -0.542 -2.491 1.00 0.00 N ATOM 210 CA LEU A 13 -3.892 -1.576 -2.231 1.00 0.00 C ATOM 211 C LEU A 13 -5.206 -0.968 -1.800 1.00 0.00 C ATOM 212 O LEU A 13 -6.291 -1.476 -2.100 1.00 0.00 O ATOM 213 CB LEU A 13 -3.370 -2.579 -1.162 1.00 0.00 C ATOM 214 CG LEU A 13 -4.107 -2.642 0.203 1.00 0.00 C ATOM 215 CD1 LEU A 13 -5.515 -3.225 0.016 1.00 0.00 C ATOM 216 CD2 LEU A 13 -3.342 -3.463 1.254 1.00 0.00 C ATOM 0 H LEU A 13 -2.130 -0.522 -1.817 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.066 -2.121 -3.159 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.395 -3.577 -1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.324 -2.343 -0.966 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.172 -1.619 0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.023 -3.265 0.979 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.082 -2.594 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.440 -4.231 -0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.904 -3.473 2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.216 -4.485 0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.363 -3.014 1.424 1.00 0.00 H new ATOM 228 N GLU A 14 -5.123 0.127 -1.067 1.00 0.00 N ATOM 229 CA GLU A 14 -6.307 0.785 -0.519 1.00 0.00 C ATOM 230 C GLU A 14 -7.181 1.338 -1.619 1.00 0.00 C ATOM 231 O GLU A 14 -8.414 1.295 -1.559 1.00 0.00 O ATOM 232 CB GLU A 14 -5.849 1.912 0.451 1.00 0.00 C ATOM 233 CG GLU A 14 -6.150 1.718 1.974 1.00 0.00 C ATOM 234 CD GLU A 14 -7.558 2.036 2.483 1.00 0.00 C ATOM 235 OE1 GLU A 14 -8.282 2.872 1.959 1.00 0.00 O ATOM 236 OE2 GLU A 14 -7.926 1.303 3.570 1.00 0.00 O ATOM 0 H GLU A 14 -4.243 0.587 -0.833 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.906 0.056 0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.773 2.040 0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.318 2.843 0.131 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.932 0.680 2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.447 2.336 2.533 1.00 0.00 H new ATOM 243 N ALA A 15 -6.550 1.883 -2.642 1.00 0.00 N ATOM 244 CA ALA A 15 -7.262 2.561 -3.722 1.00 0.00 C ATOM 245 C ALA A 15 -7.991 1.575 -4.603 1.00 0.00 C ATOM 246 O ALA A 15 -9.086 1.840 -5.113 1.00 0.00 O ATOM 247 CB ALA A 15 -6.235 3.405 -4.498 1.00 0.00 C ATOM 0 H ALA A 15 -5.536 1.872 -2.753 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.036 3.216 -3.321 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.735 3.926 -5.314 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.781 4.134 -3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.461 2.754 -4.904 1.00 0.00 H new ATOM 253 N LEU A 16 -7.396 0.412 -4.795 1.00 0.00 N ATOM 254 CA LEU A 16 -7.932 -0.587 -5.716 1.00 0.00 C ATOM 255 C LEU A 16 -9.112 -1.309 -5.109 1.00 0.00 C ATOM 256 O LEU A 16 -10.078 -1.671 -5.789 1.00 0.00 O ATOM 257 CB LEU A 16 -6.817 -1.588 -6.141 1.00 0.00 C ATOM 258 CG LEU A 16 -5.788 -1.120 -7.205 1.00 0.00 C ATOM 259 CD1 LEU A 16 -4.733 -2.212 -7.437 1.00 0.00 C ATOM 260 CD2 LEU A 16 -6.445 -0.739 -8.542 1.00 0.00 C ATOM 0 H LEU A 16 -6.536 0.130 -4.325 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.287 -0.073 -6.609 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.265 -1.874 -5.245 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.302 -2.488 -6.518 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.314 -0.221 -6.811 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.017 -1.873 -8.185 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.211 -2.418 -6.502 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.221 -3.121 -7.788 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.677 -0.420 -9.247 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.973 -1.602 -8.947 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.151 0.076 -8.381 1.00 0.00 H new ATOM 272 N LYS A 17 -9.047 -1.537 -3.811 1.00 0.00 N ATOM 273 CA LYS A 17 -10.062 -2.317 -3.106 1.00 0.00 C ATOM 274 C LYS A 17 -11.090 -1.426 -2.452 1.00 0.00 C ATOM 275 O LYS A 17 -11.652 -1.743 -1.396 1.00 0.00 O ATOM 276 CB LYS A 17 -9.370 -3.226 -2.052 1.00 0.00 C ATOM 277 CG LYS A 17 -10.339 -4.208 -1.347 1.00 0.00 C ATOM 278 CD LYS A 17 -11.514 -4.684 -2.205 1.00 0.00 C ATOM 279 CE LYS A 17 -12.136 -5.931 -1.562 1.00 0.00 C ATOM 280 NZ LYS A 17 -12.624 -6.835 -2.619 1.00 0.00 N ATOM 0 H LYS A 17 -8.296 -1.192 -3.213 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.590 -2.938 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.579 -3.796 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.892 -2.598 -1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.773 -5.079 -1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.733 -3.726 -0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.260 -3.894 -2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.173 -4.912 -3.215 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.398 -6.442 -0.944 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.958 -5.644 -0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.634 -7.032 -2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.493 -6.386 -3.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.089 -7.726 -2.588 1.00 0.00 H new ATOM 294 N GLU A 18 -11.347 -0.282 -3.059 1.00 0.00 N ATOM 295 CA GLU A 18 -12.330 0.665 -2.540 1.00 0.00 C ATOM 296 C GLU A 18 -13.662 0.503 -3.232 1.00 0.00 C ATOM 297 O GLU A 18 -14.367 1.475 -3.527 1.00 0.00 O ATOM 298 CB GLU A 18 -11.771 2.106 -2.722 1.00 0.00 C ATOM 299 CG GLU A 18 -12.642 3.287 -2.179 1.00 0.00 C ATOM 300 CD GLU A 18 -11.928 4.499 -1.576 1.00 0.00 C ATOM 301 OE1 GLU A 18 -11.692 4.388 -0.239 1.00 0.00 O ATOM 302 OE2 GLU A 18 -11.600 5.476 -2.237 1.00 0.00 O ATOM 0 H GLU A 18 -10.888 0.020 -3.918 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.501 0.471 -1.481 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -10.797 2.154 -2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -11.604 2.271 -3.786 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.267 3.643 -2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.312 2.884 -1.419 1.00 0.00 H new ATOM 309 N ASN A 19 -14.026 -0.734 -3.514 1.00 0.00 N ATOM 310 CA ASN A 19 -15.298 -1.036 -4.165 1.00 0.00 C ATOM 311 C ASN A 19 -15.571 -2.521 -4.163 1.00 0.00 C ATOM 312 O ASN A 19 -16.470 -3.021 -3.480 1.00 0.00 O ATOM 313 CB ASN A 19 -15.282 -0.481 -5.619 1.00 0.00 C ATOM 314 CG ASN A 19 -16.565 -0.648 -6.440 1.00 0.00 C ATOM 315 OD1 ASN A 19 -17.498 0.138 -6.360 1.00 0.00 O ATOM 316 ND2 ASN A 19 -16.663 -1.664 -7.254 1.00 0.00 N ATOM 0 H ASN A 19 -13.458 -1.555 -3.303 1.00 0.00 H new ATOM 0 HA ASN A 19 -16.101 -0.554 -3.607 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -15.044 0.582 -5.574 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -14.469 -0.967 -6.158 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -17.508 -1.792 -7.810 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -15.894 -2.330 -7.334 1.00 0.00 H new ATOM 323 N GLY A 20 -14.794 -3.252 -4.941 1.00 0.00 N ATOM 324 CA GLY A 20 -15.001 -4.687 -5.112 1.00 0.00 C ATOM 325 C GLY A 20 -13.763 -5.351 -5.665 1.00 0.00 C ATOM 326 O GLY A 20 -13.554 -6.597 -5.540 1.00 0.00 O ATOM 327 OXT GLY A 20 -12.943 -4.588 -6.264 1.00 0.00 O ATOM 0 H GLY A 20 -14.007 -2.876 -5.470 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.262 -5.137 -4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.841 -4.859 -5.785 1.00 0.00 H new TER 331 GLY A 20