USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 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+ -164:sc= 0 (180deg=-0.156) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.449 USER MOD Single : A 5 GLN : amide:sc= -2.71! C(o=-2.7!,f=-5.9!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) 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= -1.27 X(o=-1.3,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.296 -6.424 -7.477 1.00 0.00 N ATOM 2 CA GLU A 1 -11.737 -5.582 -6.387 1.00 0.00 C ATOM 3 C GLU A 1 -12.145 -6.112 -5.016 1.00 0.00 C ATOM 4 O GLU A 1 -13.275 -5.910 -4.572 1.00 0.00 O ATOM 5 CB GLU A 1 -12.241 -4.150 -6.571 1.00 0.00 C ATOM 6 CG GLU A 1 -11.934 -3.570 -7.943 1.00 0.00 C ATOM 7 CD GLU A 1 -11.968 -2.053 -7.955 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.130 -1.436 -7.265 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.832 -1.486 -8.655 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.797 -6.217 -8.366 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.174 -7.429 -7.237 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.309 -6.216 -7.592 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.648 -5.607 -6.437 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.319 -4.129 -6.409 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.792 -3.514 -5.808 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.950 -3.910 -8.266 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.656 -3.952 -8.665 1.00 0.00 H new ATOM 18 N THR A 2 -11.216 -6.791 -4.351 1.00 0.00 N ATOM 19 CA THR A 2 -11.477 -7.351 -3.030 1.00 0.00 C ATOM 20 C THR A 2 -10.726 -6.577 -1.952 1.00 0.00 C ATOM 21 O THR A 2 -9.957 -5.664 -2.252 1.00 0.00 O ATOM 22 CB THR A 2 -11.073 -8.827 -2.993 1.00 0.00 C ATOM 23 OG1 THR A 2 -11.083 -9.319 -1.665 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.697 -9.084 -3.567 1.00 0.00 C ATOM 0 H THR A 2 -10.276 -6.967 -4.705 1.00 0.00 H new ATOM 0 HA THR A 2 -12.545 -7.268 -2.830 1.00 0.00 H new ATOM 0 HB THR A 2 -11.810 -9.343 -3.609 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.824 -10.264 -1.664 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.472 -10.149 -3.511 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.671 -8.762 -4.608 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.955 -8.526 -2.996 1.00 0.00 H new ATOM 32 N ARG A 3 -10.955 -6.946 -0.696 1.00 0.00 N ATOM 33 CA ARG A 3 -10.301 -6.286 0.427 1.00 0.00 C ATOM 34 C ARG A 3 -8.800 -6.556 0.420 1.00 0.00 C ATOM 35 O ARG A 3 -8.001 -5.691 0.778 1.00 0.00 O ATOM 36 CB ARG A 3 -10.911 -6.758 1.749 1.00 0.00 C ATOM 37 CG ARG A 3 -11.078 -5.648 2.774 1.00 0.00 C ATOM 38 CD ARG A 3 -9.833 -5.485 3.632 1.00 0.00 C ATOM 39 NE ARG A 3 -9.778 -6.473 4.709 1.00 0.00 N ATOM 40 CZ ARG A 3 -9.101 -7.619 4.640 1.00 0.00 C ATOM 41 NH1 ARG A 3 -8.417 -7.936 3.547 1.00 0.00 N ATOM 42 NH2 ARG A 3 -9.109 -8.453 5.670 1.00 0.00 N ATOM 0 H ARG A 3 -11.589 -7.699 -0.431 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.458 -5.212 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -11.884 -7.207 1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.280 -7.540 2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.294 -4.710 2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.934 -5.867 3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.946 -5.581 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.815 -4.482 4.058 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.290 -6.272 5.568 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.406 -7.300 2.750 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.902 -8.816 3.505 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.632 -8.217 6.513 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.592 -9.331 5.620 1.00 0.00 H new ATOM 56 N GLU A 4 -8.424 -7.763 0.011 1.00 0.00 N ATOM 57 CA GLU A 4 -7.018 -8.147 -0.042 1.00 0.00 C ATOM 58 C GLU A 4 -6.252 -7.268 -1.025 1.00 0.00 C ATOM 59 O GLU A 4 -5.157 -6.792 -0.725 1.00 0.00 O ATOM 60 CB GLU A 4 -6.884 -9.619 -0.440 1.00 0.00 C ATOM 61 CG GLU A 4 -5.944 -10.408 0.458 1.00 0.00 C ATOM 62 CD GLU A 4 -4.602 -10.674 -0.193 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.189 -9.868 -1.054 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.962 -11.688 0.157 1.00 0.00 O ATOM 0 H GLU A 4 -9.072 -8.491 -0.288 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.590 -8.008 0.951 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.870 -10.084 -0.418 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.526 -9.678 -1.468 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.790 -9.860 1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.410 -11.357 0.721 1.00 0.00 H new ATOM 71 N GLN A 5 -6.837 -7.056 -2.196 1.00 0.00 N ATOM 72 CA GLN A 5 -6.215 -6.232 -3.226 1.00 0.00 C ATOM 73 C GLN A 5 -6.203 -4.765 -2.813 1.00 0.00 C ATOM 74 O GLN A 5 -5.232 -4.047 -3.056 1.00 0.00 O ATOM 75 CB GLN A 5 -6.956 -6.394 -4.554 1.00 0.00 C ATOM 76 CG GLN A 5 -6.951 -7.818 -5.082 1.00 0.00 C ATOM 77 CD GLN A 5 -7.810 -7.984 -6.321 1.00 0.00 C ATOM 78 OE1 GLN A 5 -8.709 -8.824 -6.359 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.536 -7.181 -7.342 1.00 0.00 N ATOM 0 H GLN A 5 -7.743 -7.444 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.184 -6.565 -3.350 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.988 -6.066 -4.427 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.502 -5.738 -5.297 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.927 -8.113 -5.312 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.309 -8.492 -4.303 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.781 -6.499 -7.266 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.080 -7.246 -8.202 1.00 0.00 H new ATOM 88 N ARG A 6 -7.289 -4.326 -2.187 1.00 0.00 N ATOM 89 CA ARG A 6 -7.409 -2.945 -1.736 1.00 0.00 C ATOM 90 C ARG A 6 -6.295 -2.593 -0.759 1.00 0.00 C ATOM 91 O ARG A 6 -5.688 -1.526 -0.849 1.00 0.00 O ATOM 92 CB ARG A 6 -8.771 -2.722 -1.076 1.00 0.00 C ATOM 93 CG ARG A 6 -9.305 -1.308 -1.239 1.00 0.00 C ATOM 94 CD ARG A 6 -8.706 -0.362 -0.210 1.00 0.00 C ATOM 95 NE ARG A 6 -7.841 0.640 -0.827 1.00 0.00 N ATOM 96 CZ ARG A 6 -8.292 1.732 -1.442 1.00 0.00 C ATOM 97 NH1 ARG A 6 -9.596 1.965 -1.523 1.00 0.00 N ATOM 98 NH2 ARG A 6 -7.436 2.593 -1.976 1.00 0.00 N ATOM 0 H ARG A 6 -8.101 -4.908 -1.980 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.322 -2.295 -2.606 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.490 -3.423 -1.500 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.692 -2.951 -0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.079 -0.946 -2.242 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.390 -1.315 -1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.508 0.137 0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.134 -0.935 0.520 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.832 0.495 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.258 1.306 -1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.936 2.803 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.433 2.419 -1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.781 3.429 -2.447 1.00 0.00 H new ATOM 112 N ALA A 7 -6.032 -3.498 0.175 1.00 0.00 N ATOM 113 CA ALA A 7 -4.990 -3.289 1.174 1.00 0.00 C ATOM 114 C ALA A 7 -3.635 -3.046 0.516 1.00 0.00 C ATOM 115 O ALA A 7 -2.773 -2.374 1.078 1.00 0.00 O ATOM 116 CB ALA A 7 -4.914 -4.483 2.114 1.00 0.00 C ATOM 0 H ALA A 7 -6.527 -4.386 0.262 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.248 -2.400 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.132 -4.314 2.855 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.871 -4.610 2.619 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.684 -5.382 1.542 1.00 0.00 H new ATOM 122 N ILE A 8 -3.457 -3.599 -0.681 1.00 0.00 N ATOM 123 CA ILE A 8 -2.208 -3.441 -1.416 1.00 0.00 C ATOM 124 C ILE A 8 -2.075 -2.031 -1.980 1.00 0.00 C ATOM 125 O ILE A 8 -1.084 -1.343 -1.737 1.00 0.00 O ATOM 126 CB ILE A 8 -2.110 -4.456 -2.571 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.333 -5.877 -2.048 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.763 -4.344 -3.269 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.230 -6.367 -1.135 1.00 0.00 C ATOM 0 H ILE A 8 -4.161 -4.159 -1.161 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.398 -3.622 -0.710 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.889 -4.230 -3.299 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.281 -5.913 -1.511 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.421 -6.557 -2.895 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.713 -5.069 -4.082 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.645 -3.338 -3.672 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.035 -4.545 -2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.456 -7.380 -0.803 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.283 -6.364 -1.675 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.156 -5.710 -0.269 1.00 0.00 H new ATOM 141 N ARG A 9 -3.080 -1.615 -2.739 1.00 0.00 N ATOM 142 CA ARG A 9 -3.088 -0.290 -3.351 1.00 0.00 C ATOM 143 C ARG A 9 -2.810 0.802 -2.321 1.00 0.00 C ATOM 144 O ARG A 9 -2.180 1.814 -2.630 1.00 0.00 O ATOM 145 CB ARG A 9 -4.434 -0.032 -4.032 1.00 0.00 C ATOM 146 CG ARG A 9 -4.462 -0.439 -5.496 1.00 0.00 C ATOM 147 CD ARG A 9 -4.796 -1.913 -5.658 1.00 0.00 C ATOM 148 NE ARG A 9 -5.554 -2.172 -6.880 1.00 0.00 N ATOM 149 CZ ARG A 9 -5.681 -3.376 -7.433 1.00 0.00 C ATOM 150 NH1 ARG A 9 -5.104 -4.433 -6.878 1.00 0.00 N ATOM 151 NH2 ARG A 9 -6.390 -3.523 -8.545 1.00 0.00 N ATOM 0 H ARG A 9 -3.905 -2.178 -2.947 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.293 -0.262 -4.096 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.213 -0.576 -3.497 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.674 1.028 -3.953 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.199 0.163 -6.028 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.493 -0.232 -5.951 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.874 -2.494 -5.674 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.371 -2.251 -4.796 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.013 -1.384 -7.336 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.559 -4.326 -6.022 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.205 -5.353 -7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.837 -2.714 -8.975 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.488 -4.445 -8.969 1.00 0.00 H new ATOM 165 N LEU A 10 -3.284 0.593 -1.097 1.00 0.00 N ATOM 166 CA LEU A 10 -3.085 1.563 -0.027 1.00 0.00 C ATOM 167 C LEU A 10 -1.786 1.292 0.726 1.00 0.00 C ATOM 168 O LEU A 10 -1.157 2.212 1.250 1.00 0.00 O ATOM 169 CB LEU A 10 -4.267 1.535 0.946 1.00 0.00 C ATOM 170 CG LEU A 10 -4.432 0.232 1.728 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.598 0.263 3.001 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.897 -0.012 2.054 1.00 0.00 C ATOM 0 H LEU A 10 -3.808 -0.238 -0.822 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.020 2.552 -0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.153 2.355 1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.183 1.723 0.386 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.077 -0.590 1.106 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.728 -0.673 3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.546 0.390 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.921 1.094 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.996 -0.944 2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.278 0.813 2.656 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.469 -0.080 1.129 1.00 0.00 H new ATOM 184 N ALA A 11 -1.389 0.024 0.778 1.00 0.00 N ATOM 185 CA ALA A 11 -0.164 -0.364 1.468 1.00 0.00 C ATOM 186 C ALA A 11 1.068 -0.026 0.637 1.00 0.00 C ATOM 187 O ALA A 11 2.135 0.262 1.180 1.00 0.00 O ATOM 188 CB ALA A 11 -0.191 -1.849 1.795 1.00 0.00 C ATOM 0 H ALA A 11 -1.897 -0.751 0.351 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.107 0.202 2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.729 -2.125 2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.045 -2.065 2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.277 -2.423 0.872 1.00 0.00 H new ATOM 194 N ARG A 12 0.915 -0.062 -0.683 1.00 0.00 N ATOM 195 CA ARG A 12 2.019 0.239 -1.587 1.00 0.00 C ATOM 196 C ARG A 12 1.582 1.221 -2.672 1.00 0.00 C ATOM 197 O ARG A 12 1.747 0.960 -3.864 1.00 0.00 O ATOM 198 CB ARG A 12 2.547 -1.047 -2.227 1.00 0.00 C ATOM 199 CG ARG A 12 4.010 -0.967 -2.634 1.00 0.00 C ATOM 200 CD ARG A 12 4.382 -2.083 -3.596 1.00 0.00 C ATOM 201 NE ARG A 12 4.581 -3.357 -2.908 1.00 0.00 N ATOM 202 CZ ARG A 12 5.688 -3.673 -2.241 1.00 0.00 C ATOM 203 NH1 ARG A 12 6.698 -2.814 -2.169 1.00 0.00 N ATOM 204 NH2 ARG A 12 5.786 -4.853 -1.643 1.00 0.00 N ATOM 0 H ARG A 12 0.039 -0.296 -1.150 1.00 0.00 H new ATOM 0 HA ARG A 12 2.817 0.700 -1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.418 -1.872 -1.526 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.946 -1.279 -3.106 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.207 -0.002 -3.101 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.640 -1.026 -1.746 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.596 -2.194 -4.344 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.294 -1.813 -4.129 1.00 0.00 H new ATOM 0 HE ARG A 12 3.828 -4.044 -2.941 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.628 -1.905 -2.627 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.544 -3.063 -1.656 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.013 -5.517 -1.695 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.634 -5.097 -1.131 1.00 0.00 H new ATOM 218 N MET A 13 1.027 2.352 -2.249 1.00 0.00 N ATOM 219 CA MET A 13 0.569 3.373 -3.184 1.00 0.00 C ATOM 220 C MET A 13 1.723 3.884 -4.039 1.00 0.00 C ATOM 221 O MET A 13 2.870 3.470 -3.862 1.00 0.00 O ATOM 222 CB MET A 13 -0.076 4.536 -2.427 1.00 0.00 C ATOM 223 CG MET A 13 0.886 5.267 -1.504 1.00 0.00 C ATOM 224 SD MET A 13 0.216 6.828 -0.900 1.00 0.00 S ATOM 225 CE MET A 13 1.529 7.360 0.196 1.00 0.00 C ATOM 0 H MET A 13 0.884 2.584 -1.266 1.00 0.00 H new ATOM 0 HA MET A 13 -0.174 2.921 -3.842 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.486 5.245 -3.147 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.913 4.158 -1.840 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.127 4.627 -0.655 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.819 5.457 -2.035 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.261 8.315 0.648 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.673 6.616 0.979 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.453 7.473 -0.371 1.00 0.00 H new ATOM 235 N SER A 14 1.416 4.785 -4.965 1.00 0.00 N ATOM 236 CA SER A 14 2.431 5.351 -5.847 1.00 0.00 C ATOM 237 C SER A 14 2.803 6.766 -5.410 1.00 0.00 C ATOM 238 O SER A 14 2.531 7.165 -4.278 1.00 0.00 O ATOM 239 CB SER A 14 1.935 5.355 -7.295 1.00 0.00 C ATOM 240 OG SER A 14 2.866 4.720 -8.155 1.00 0.00 O ATOM 0 H SER A 14 0.473 5.139 -5.125 1.00 0.00 H new ATOM 0 HA SER A 14 3.323 4.729 -5.783 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.974 4.845 -7.355 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.772 6.381 -7.624 1.00 0.00 H new ATOM 0 HG SER A 14 2.525 4.734 -9.074 1.00 0.00 H new ATOM 246 N ALA A 15 3.432 7.518 -6.311 1.00 0.00 N ATOM 247 CA ALA A 15 3.845 8.882 -6.003 1.00 0.00 C ATOM 248 C ALA A 15 4.752 8.897 -4.778 1.00 0.00 C ATOM 249 O ALA A 15 5.304 7.863 -4.400 1.00 0.00 O ATOM 250 CB ALA A 15 2.625 9.765 -5.781 1.00 0.00 C ATOM 0 H ALA A 15 3.665 7.207 -7.254 1.00 0.00 H new ATOM 0 HA ALA A 15 4.406 9.278 -6.849 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.948 10.781 -5.552 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.013 9.774 -6.683 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.039 9.374 -4.949 1.00 0.00 H new ATOM 256 N TYR A 16 4.903 10.063 -4.153 1.00 0.00 N ATOM 257 CA TYR A 16 5.749 10.180 -2.963 1.00 0.00 C ATOM 258 C TYR A 16 5.453 9.049 -1.984 1.00 0.00 C ATOM 259 O TYR A 16 4.294 8.743 -1.704 1.00 0.00 O ATOM 260 CB TYR A 16 5.573 11.532 -2.259 1.00 0.00 C ATOM 261 CG TYR A 16 4.442 12.380 -2.794 1.00 0.00 C ATOM 262 CD1 TYR A 16 3.131 11.933 -2.735 1.00 0.00 C ATOM 263 CD2 TYR A 16 4.688 13.625 -3.355 1.00 0.00 C ATOM 264 CE1 TYR A 16 2.091 12.703 -3.222 1.00 0.00 C ATOM 265 CE2 TYR A 16 3.656 14.403 -3.843 1.00 0.00 C ATOM 266 CZ TYR A 16 2.358 13.938 -3.774 1.00 0.00 C ATOM 267 OH TYR A 16 1.328 14.709 -4.259 1.00 0.00 O ATOM 0 H TYR A 16 4.457 10.932 -4.445 1.00 0.00 H new ATOM 0 HA TYR A 16 6.783 10.111 -3.300 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.405 11.354 -1.197 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.503 12.095 -2.344 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.918 10.967 -2.301 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.702 13.992 -3.411 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.075 12.339 -3.170 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.864 15.370 -4.276 1.00 0.00 H new ATOM 0 HH TYR A 16 1.687 15.550 -4.613 1.00 0.00 H new ATOM 277 N ALA A 17 6.506 8.426 -1.474 1.00 0.00 N ATOM 278 CA ALA A 17 6.356 7.323 -0.535 1.00 0.00 C ATOM 279 C ALA A 17 7.700 6.918 0.061 1.00 0.00 C ATOM 280 O ALA A 17 8.609 6.500 -0.655 1.00 0.00 O ATOM 281 CB ALA A 17 5.702 6.135 -1.229 1.00 0.00 C ATOM 0 H ALA A 17 7.473 8.665 -1.694 1.00 0.00 H new ATOM 0 HA ALA A 17 5.716 7.655 0.283 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.593 5.314 -0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.719 6.426 -1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.325 5.813 -2.064 1.00 0.00 H new ATOM 287 N ALA A 18 7.817 7.045 1.379 1.00 0.00 N ATOM 288 CA ALA A 18 9.048 6.693 2.076 1.00 0.00 C ATOM 289 C ALA A 18 8.799 6.506 3.568 1.00 0.00 C ATOM 290 O ALA A 18 7.655 6.505 4.022 1.00 0.00 O ATOM 291 CB ALA A 18 10.108 7.759 1.844 1.00 0.00 C ATOM 0 H ALA A 18 7.073 7.389 1.986 1.00 0.00 H new ATOM 0 HA ALA A 18 9.407 5.746 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.022 7.484 2.370 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.314 7.841 0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.748 8.717 2.219 1.00 0.00 H new ATOM 297 N ARG A 19 9.878 6.348 4.329 1.00 0.00 N ATOM 298 CA ARG A 19 9.775 6.161 5.772 1.00 0.00 C ATOM 299 C ARG A 19 9.444 7.476 6.469 1.00 0.00 C ATOM 300 O ARG A 19 8.662 7.507 7.420 1.00 0.00 O ATOM 301 CB ARG A 19 11.081 5.588 6.328 1.00 0.00 C ATOM 302 CG ARG A 19 11.048 4.080 6.522 1.00 0.00 C ATOM 303 CD ARG A 19 10.038 3.677 7.584 1.00 0.00 C ATOM 304 NE ARG A 19 8.797 3.176 6.996 1.00 0.00 N ATOM 305 CZ ARG A 19 7.645 3.095 7.657 1.00 0.00 C ATOM 306 NH1 ARG A 19 7.570 3.478 8.925 1.00 0.00 N ATOM 307 NH2 ARG A 19 6.564 2.628 7.048 1.00 0.00 N ATOM 0 H ARG A 19 10.833 6.346 3.970 1.00 0.00 H new ATOM 0 HA ARG A 19 8.967 5.456 5.965 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.897 5.841 5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.300 6.065 7.284 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.798 3.596 5.578 1.00 0.00 H new ATOM 0 HG3 ARG A 19 12.039 3.727 6.808 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.472 2.909 8.224 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.818 4.535 8.219 1.00 0.00 H new ATOM 0 HE ARG A 19 8.815 2.871 6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.399 3.837 9.399 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.684 3.413 9.426 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.616 2.331 6.074 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.681 2.566 7.554 1.00 0.00 H new ATOM 321 N ARG A 20 10.043 8.562 5.992 1.00 0.00 N ATOM 322 CA ARG A 20 9.812 9.880 6.571 1.00 0.00 C ATOM 323 C ARG A 20 9.784 10.954 5.488 1.00 0.00 C ATOM 324 O ARG A 20 10.809 11.269 4.886 1.00 0.00 O ATOM 325 CB ARG A 20 10.896 10.206 7.599 1.00 0.00 C ATOM 326 CG ARG A 20 10.711 11.557 8.272 1.00 0.00 C ATOM 327 CD ARG A 20 12.021 12.323 8.360 1.00 0.00 C ATOM 328 NE ARG A 20 12.058 13.214 9.517 1.00 0.00 N ATOM 329 CZ ARG A 20 13.162 13.817 9.953 1.00 0.00 C ATOM 330 NH1 ARG A 20 14.320 13.628 9.332 1.00 0.00 N ATOM 331 NH2 ARG A 20 13.108 14.612 11.013 1.00 0.00 N ATOM 0 H ARG A 20 10.692 8.555 5.205 1.00 0.00 H new ATOM 0 HA ARG A 20 8.842 9.865 7.068 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.907 9.428 8.362 1.00 0.00 H new ATOM 0 HB3 ARG A 20 11.869 10.184 7.108 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.982 12.145 7.714 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.305 11.413 9.273 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.850 11.618 8.419 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.162 12.905 7.449 1.00 0.00 H new ATOM 0 HE ARG A 20 11.187 13.384 10.020 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.367 13.018 8.516 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.162 14.093 9.671 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.221 14.761 11.494 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.954 15.074 11.347 1.00 0.00 H new ATOM 345 N LEU A 21 8.602 11.512 5.246 1.00 0.00 N ATOM 346 CA LEU A 21 8.439 12.550 4.237 1.00 0.00 C ATOM 347 C LEU A 21 8.361 13.930 4.884 1.00 0.00 C ATOM 348 O LEU A 21 7.277 14.410 5.216 1.00 0.00 O ATOM 349 CB LEU A 21 7.182 12.289 3.402 1.00 0.00 C ATOM 350 CG LEU A 21 7.391 12.333 1.888 1.00 0.00 C ATOM 351 CD1 LEU A 21 7.957 13.680 1.466 1.00 0.00 C ATOM 352 CD2 LEU A 21 8.308 11.204 1.443 1.00 0.00 C ATOM 0 H LEU A 21 7.743 11.262 5.736 1.00 0.00 H new ATOM 0 HA LEU A 21 9.310 12.526 3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.783 11.311 3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.426 13.027 3.671 1.00 0.00 H new ATOM 0 HG LEU A 21 6.424 12.201 1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.099 13.693 0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.263 14.471 1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.915 13.843 1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.445 11.251 0.363 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.275 11.305 1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.862 10.246 1.711 1.00 0.00 H new ATOM 364 N ALA A 22 9.517 14.561 5.063 1.00 0.00 N ATOM 365 CA ALA A 22 9.578 15.885 5.672 1.00 0.00 C ATOM 366 C ALA A 22 9.709 16.971 4.610 1.00 0.00 C ATOM 367 O ALA A 22 10.443 16.816 3.633 1.00 0.00 O ATOM 368 CB ALA A 22 10.739 15.960 6.652 1.00 0.00 C ATOM 0 H ALA A 22 10.423 14.177 4.795 1.00 0.00 H new ATOM 0 HA ALA A 22 8.647 16.053 6.214 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.774 16.953 7.100 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.603 15.214 7.435 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.673 15.767 6.125 1.00 0.00 H new ATOM 374 N ASN A 23 8.994 18.074 4.809 1.00 0.00 N ATOM 375 CA ASN A 23 9.030 19.189 3.870 1.00 0.00 C ATOM 376 C ASN A 23 10.226 20.094 4.144 1.00 0.00 C ATOM 377 O ASN A 23 10.601 20.234 5.328 1.00 0.00 O ATOM 378 CB ASN A 23 7.734 19.997 3.955 1.00 0.00 C ATOM 379 CG ASN A 23 7.406 20.417 5.375 1.00 0.00 C ATOM 380 OD1 ASN A 23 8.280 20.863 6.119 1.00 0.00 O ATOM 381 ND2 ASN A 23 6.143 20.274 5.758 1.00 0.00 N ATOM 382 OXT ASN A 23 10.778 20.654 3.175 1.00 0.00 O ATOM 0 H ASN A 23 8.383 18.219 5.612 1.00 0.00 H new ATOM 0 HA ASN A 23 9.130 18.781 2.864 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.820 20.884 3.328 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.912 19.403 3.556 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.864 20.538 6.703 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.452 19.900 5.108 1.00 0.00 H new TER 389 ASN A 23