USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 349 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 Set 1.1: A 33 SER OG : rot -59:sc= 1.22 USER MOD Set 1.2: A 37 GLN : amide:sc= -0.613 K(o=0.61,f=-0.64!) USER MOD Set 2.1: A 1 TYR OH : rot -130:sc= 0.23 USER MOD Set 2.2: A 35 THR OG1 : rot -77:sc= 0.217 USER MOD Single : A 1 TYR N :NH3+ -166:sc=-0.000282 (180deg=-0.17) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.988 X(o=-0.99,f=-0.99) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -62:sc= 0.819 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.114 8.342 -5.256 1.00 0.00 N ATOM 67 CA TYR A 1 1.081 7.327 -4.210 1.00 0.00 C ATOM 68 C TYR A 1 2.494 6.940 -3.782 1.00 0.00 C ATOM 69 O TYR A 1 2.729 6.582 -2.629 1.00 0.00 O ATOM 70 CB TYR A 1 0.326 6.088 -4.695 1.00 0.00 C ATOM 71 CG TYR A 1 -1.135 6.345 -4.985 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.968 6.899 -4.022 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.683 6.033 -6.224 1.00 0.00 C ATOM 74 CE1 TYR A 1 -3.304 7.135 -4.283 1.00 0.00 C ATOM 75 CE2 TYR A 1 -3.017 6.267 -6.494 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.824 6.817 -5.520 1.00 0.00 C ATOM 77 OH TYR A 1 -5.154 7.051 -5.784 1.00 0.00 O ATOM 0 H1 TYR A 1 0.168 8.759 -5.365 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.793 9.086 -4.996 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.405 7.906 -6.154 1.00 0.00 H new ATOM 0 HA TYR A 1 0.561 7.747 -3.349 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.806 5.710 -5.598 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.406 5.306 -3.940 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.564 7.150 -3.052 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.055 5.600 -6.988 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.938 7.566 -3.522 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.426 6.021 -7.463 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.561 6.241 -6.158 1.00 0.00 H new ATOM 87 N GLY A 2 3.431 7.016 -4.721 1.00 0.00 N ATOM 88 CA GLY A 2 4.809 6.672 -4.424 1.00 0.00 C ATOM 89 C GLY A 2 5.308 7.325 -3.150 1.00 0.00 C ATOM 90 O GLY A 2 6.053 6.716 -2.383 1.00 0.00 O ATOM 0 H GLY A 2 3.261 7.310 -5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.898 5.590 -4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.444 6.975 -5.257 1.00 0.00 H new ATOM 94 N ALA A 3 4.898 8.569 -2.925 1.00 0.00 N ATOM 95 CA ALA A 3 5.308 9.306 -1.736 1.00 0.00 C ATOM 96 C ALA A 3 4.897 8.569 -0.466 1.00 0.00 C ATOM 97 O ALA A 3 5.681 8.451 0.476 1.00 0.00 O ATOM 98 CB ALA A 3 4.713 10.706 -1.752 1.00 0.00 C ATOM 0 H ALA A 3 4.282 9.088 -3.551 1.00 0.00 H new ATOM 0 HA ALA A 3 6.395 9.385 -1.744 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.027 11.245 -0.858 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.059 11.238 -2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.625 10.639 -1.771 1.00 0.00 H new ATOM 104 N TRP A 4 3.664 8.076 -0.446 1.00 0.00 N ATOM 105 CA TRP A 4 3.149 7.351 0.710 1.00 0.00 C ATOM 106 C TRP A 4 4.212 6.422 1.288 1.00 0.00 C ATOM 107 O TRP A 4 5.123 5.992 0.582 1.00 0.00 O ATOM 108 CB TRP A 4 1.907 6.546 0.322 1.00 0.00 C ATOM 109 CG TRP A 4 0.692 7.397 0.108 1.00 0.00 C ATOM 110 CD1 TRP A 4 0.666 8.724 -0.212 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.674 6.978 0.201 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.634 9.155 -0.323 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.475 8.103 -0.075 1.00 0.00 C ATOM 114 CE3 TRP A 4 -1.299 5.761 0.489 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -2.866 8.046 -0.071 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.679 5.706 0.494 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.451 6.842 0.215 1.00 0.00 C ATOM 0 H TRP A 4 3.002 8.165 -1.217 1.00 0.00 H new ATOM 0 HA TRP A 4 2.877 8.080 1.473 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.115 5.987 -0.590 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.697 5.815 1.103 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.539 9.344 -0.357 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.926 10.105 -0.553 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.713 4.880 0.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.462 8.921 -0.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.172 4.771 0.717 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.528 6.766 0.226 1.00 0.00 H new ATOM 128 N ALA A 5 4.088 6.117 2.575 1.00 0.00 N ATOM 129 CA ALA A 5 5.037 5.237 3.246 1.00 0.00 C ATOM 130 C ALA A 5 4.533 3.798 3.265 1.00 0.00 C ATOM 131 O ALA A 5 3.336 3.548 3.122 1.00 0.00 O ATOM 132 CB ALA A 5 5.299 5.726 4.663 1.00 0.00 C ATOM 0 H ALA A 5 3.340 6.466 3.174 1.00 0.00 H new ATOM 0 HA ALA A 5 5.973 5.259 2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.009 5.060 5.152 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.711 6.734 4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.364 5.735 5.224 1.00 0.00 H new ATOM 138 N ALA A 6 5.453 2.856 3.443 1.00 0.00 N ATOM 139 CA ALA A 6 5.101 1.442 3.482 1.00 0.00 C ATOM 140 C ALA A 6 3.885 1.203 4.371 1.00 0.00 C ATOM 141 O ALA A 6 2.965 0.477 3.998 1.00 0.00 O ATOM 142 CB ALA A 6 6.283 0.617 3.968 1.00 0.00 C ATOM 0 H ALA A 6 6.448 3.046 3.563 1.00 0.00 H new ATOM 0 HA ALA A 6 4.845 1.129 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.006 -0.437 3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.126 0.755 3.291 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.565 0.941 4.970 1.00 0.00 H new ATOM 148 N GLN A 7 3.890 1.819 5.549 1.00 0.00 N ATOM 149 CA GLN A 7 2.787 1.672 6.492 1.00 0.00 C ATOM 150 C GLN A 7 1.478 2.158 5.879 1.00 0.00 C ATOM 151 O GLN A 7 0.491 1.424 5.838 1.00 0.00 O ATOM 152 CB GLN A 7 3.081 2.447 7.778 1.00 0.00 C ATOM 153 CG GLN A 7 4.299 1.936 8.531 1.00 0.00 C ATOM 154 CD GLN A 7 4.630 2.782 9.745 1.00 0.00 C ATOM 155 OE1 GLN A 7 3.898 3.710 10.089 1.00 0.00 O ATOM 156 NE2 GLN A 7 5.739 2.464 10.403 1.00 0.00 N ATOM 0 H GLN A 7 4.645 2.424 5.873 1.00 0.00 H new ATOM 0 HA GLN A 7 2.684 0.613 6.730 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.231 3.498 7.533 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.211 2.393 8.432 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.122 0.908 8.846 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.157 1.920 7.859 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.317 1.687 10.083 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.013 2.997 11.228 1.00 0.00 H new ATOM 165 N GLU A 8 1.478 3.400 5.404 1.00 0.00 N ATOM 166 CA GLU A 8 0.289 3.983 4.795 1.00 0.00 C ATOM 167 C GLU A 8 -0.253 3.083 3.688 1.00 0.00 C ATOM 168 O GLU A 8 -1.379 2.588 3.770 1.00 0.00 O ATOM 169 CB GLU A 8 0.606 5.369 4.229 1.00 0.00 C ATOM 170 CG GLU A 8 0.803 6.432 5.297 1.00 0.00 C ATOM 171 CD GLU A 8 -0.509 7.003 5.801 1.00 0.00 C ATOM 172 OE1 GLU A 8 -1.095 7.851 5.096 1.00 0.00 O ATOM 173 OE2 GLU A 8 -0.948 6.602 6.898 1.00 0.00 O ATOM 0 H GLU A 8 2.287 4.021 5.429 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.473 4.079 5.568 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.508 5.306 3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.204 5.676 3.568 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.354 6.003 6.134 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.415 7.239 4.893 1.00 0.00 H new ATOM 180 N LEU A 9 0.554 2.874 2.655 1.00 0.00 N ATOM 181 CA LEU A 9 0.157 2.033 1.531 1.00 0.00 C ATOM 182 C LEU A 9 -0.438 0.717 2.019 1.00 0.00 C ATOM 183 O LEU A 9 -1.522 0.319 1.592 1.00 0.00 O ATOM 184 CB LEU A 9 1.358 1.758 0.625 1.00 0.00 C ATOM 185 CG LEU A 9 2.046 2.987 0.029 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.454 2.642 -0.429 1.00 0.00 C ATOM 187 CD2 LEU A 9 1.229 3.547 -1.127 1.00 0.00 C ATOM 0 H LEU A 9 1.488 3.275 2.572 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.605 2.566 0.962 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.096 1.194 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.031 1.117 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 9 2.116 3.751 0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.927 3.529 -0.850 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.037 2.289 0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.409 1.860 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.733 4.421 -1.539 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.127 2.788 -1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.240 3.834 -0.768 1.00 0.00 H new ATOM 199 N GLN A 10 0.276 0.047 2.917 1.00 0.00 N ATOM 200 CA GLN A 10 -0.183 -1.224 3.465 1.00 0.00 C ATOM 201 C GLN A 10 -1.535 -1.064 4.152 1.00 0.00 C ATOM 202 O GLN A 10 -2.420 -1.906 4.006 1.00 0.00 O ATOM 203 CB GLN A 10 0.843 -1.778 4.455 1.00 0.00 C ATOM 204 CG GLN A 10 2.052 -2.413 3.787 1.00 0.00 C ATOM 205 CD GLN A 10 3.046 -2.969 4.787 1.00 0.00 C ATOM 206 OE1 GLN A 10 3.118 -2.513 5.928 1.00 0.00 O ATOM 207 NE2 GLN A 10 3.819 -3.962 4.363 1.00 0.00 N ATOM 0 H GLN A 10 1.175 0.363 3.281 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.296 -1.927 2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.180 -0.971 5.106 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.359 -2.519 5.091 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.719 -3.214 3.128 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.548 -1.671 3.161 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.725 -4.309 3.408 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.506 -4.378 4.992 1.00 0.00 H new ATOM 216 N ALA A 11 -1.687 0.023 4.902 1.00 0.00 N ATOM 217 CA ALA A 11 -2.932 0.294 5.610 1.00 0.00 C ATOM 218 C ALA A 11 -4.128 0.222 4.666 1.00 0.00 C ATOM 219 O ALA A 11 -5.040 -0.581 4.864 1.00 0.00 O ATOM 220 CB ALA A 11 -2.870 1.657 6.283 1.00 0.00 C ATOM 0 H ALA A 11 -0.964 0.730 5.035 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.060 -0.472 6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.806 1.846 6.808 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.045 1.674 6.995 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.714 2.428 5.529 1.00 0.00 H new ATOM 226 N LYS A 12 -4.118 1.066 3.641 1.00 0.00 N ATOM 227 CA LYS A 12 -5.201 1.099 2.665 1.00 0.00 C ATOM 228 C LYS A 12 -5.432 -0.283 2.063 1.00 0.00 C ATOM 229 O LYS A 12 -6.512 -0.860 2.203 1.00 0.00 O ATOM 230 CB LYS A 12 -4.885 2.104 1.555 1.00 0.00 C ATOM 231 CG LYS A 12 -5.378 3.510 1.849 1.00 0.00 C ATOM 232 CD LYS A 12 -6.883 3.540 2.062 1.00 0.00 C ATOM 233 CE LYS A 12 -7.430 4.956 1.973 1.00 0.00 C ATOM 234 NZ LYS A 12 -7.168 5.731 3.217 1.00 0.00 N ATOM 0 H LYS A 12 -3.371 1.738 3.464 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.111 1.409 3.179 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.807 2.132 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.334 1.758 0.624 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.876 3.894 2.737 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.113 4.170 1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.370 2.913 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.122 3.117 3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.977 5.468 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.503 4.920 1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.556 6.691 3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.622 5.257 4.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.143 5.788 3.381 1.00 0.00 H new ATOM 248 N LEU A 13 -4.413 -0.811 1.394 1.00 0.00 N ATOM 249 CA LEU A 13 -4.505 -2.127 0.772 1.00 0.00 C ATOM 250 C LEU A 13 -5.169 -3.128 1.712 1.00 0.00 C ATOM 251 O LEU A 13 -6.255 -3.633 1.429 1.00 0.00 O ATOM 252 CB LEU A 13 -3.113 -2.625 0.378 1.00 0.00 C ATOM 253 CG LEU A 13 -2.356 -1.769 -0.637 1.00 0.00 C ATOM 254 CD1 LEU A 13 -0.987 -2.365 -0.923 1.00 0.00 C ATOM 255 CD2 LEU A 13 -3.159 -1.631 -1.922 1.00 0.00 C ATOM 0 H LEU A 13 -3.513 -0.348 1.268 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.119 -2.036 -0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.508 -2.702 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.211 -3.632 -0.027 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.215 -0.775 -0.212 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.463 -1.742 -1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.410 -2.411 0.001 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.105 -3.370 -1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.605 -1.018 -2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.332 -2.618 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.116 -1.157 -1.704 1.00 0.00 H new ATOM 267 N ALA A 14 -4.509 -3.409 2.831 1.00 0.00 N ATOM 268 CA ALA A 14 -5.037 -4.346 3.814 1.00 0.00 C ATOM 269 C ALA A 14 -6.427 -3.927 4.281 1.00 0.00 C ATOM 270 O ALA A 14 -7.281 -4.770 4.554 1.00 0.00 O ATOM 271 CB ALA A 14 -4.091 -4.456 5.000 1.00 0.00 C ATOM 0 H ALA A 14 -3.608 -3.001 3.079 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.121 -5.323 3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.498 -5.159 5.726 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.118 -4.810 4.658 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.977 -3.478 5.467 1.00 0.00 H new ATOM 277 N GLU A 15 -6.646 -2.619 4.372 1.00 0.00 N ATOM 278 CA GLU A 15 -7.933 -2.089 4.808 1.00 0.00 C ATOM 279 C GLU A 15 -9.041 -2.482 3.835 1.00 0.00 C ATOM 280 O GLU A 15 -10.135 -2.868 4.248 1.00 0.00 O ATOM 281 CB GLU A 15 -7.866 -0.565 4.933 1.00 0.00 C ATOM 282 CG GLU A 15 -7.440 -0.086 6.311 1.00 0.00 C ATOM 283 CD GLU A 15 -8.535 -0.242 7.348 1.00 0.00 C ATOM 284 OE1 GLU A 15 -9.166 -1.319 7.386 1.00 0.00 O ATOM 285 OE2 GLU A 15 -8.760 0.712 8.121 1.00 0.00 O ATOM 0 H GLU A 15 -5.950 -1.907 4.150 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.161 -2.517 5.784 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.167 -0.178 4.191 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.845 -0.146 4.698 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.561 -0.645 6.630 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.147 0.962 6.252 1.00 0.00 H new ATOM 292 N ILE A 16 -8.749 -2.380 2.543 1.00 0.00 N ATOM 293 CA ILE A 16 -9.720 -2.725 1.512 1.00 0.00 C ATOM 294 C ILE A 16 -9.795 -4.235 1.311 1.00 0.00 C ATOM 295 O ILE A 16 -10.535 -4.722 0.457 1.00 0.00 O ATOM 296 CB ILE A 16 -9.376 -2.056 0.168 1.00 0.00 C ATOM 297 CG1 ILE A 16 -7.954 -2.425 -0.261 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.528 -0.546 0.274 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.639 -2.052 -1.692 1.00 0.00 C ATOM 0 H ILE A 16 -7.848 -2.061 2.185 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.688 -2.358 1.854 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.070 -2.419 -0.590 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.243 -1.929 0.400 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.812 -3.498 -0.134 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.281 -0.087 -0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.557 -0.302 0.539 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.855 -0.166 1.042 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.615 -2.343 -1.927 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.326 -2.569 -2.362 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.749 -0.975 -1.820 1.00 0.00 H new ATOM 311 N GLY A 17 -9.024 -4.972 2.106 1.00 0.00 N ATOM 312 CA GLY A 17 -9.019 -6.419 2.000 1.00 0.00 C ATOM 313 C GLY A 17 -8.007 -6.924 0.991 1.00 0.00 C ATOM 314 O GLY A 17 -8.215 -7.958 0.358 1.00 0.00 O ATOM 0 H GLY A 17 -8.403 -4.592 2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.800 -6.851 2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.013 -6.763 1.715 1.00 0.00 H new ATOM 318 N ALA A 18 -6.909 -6.190 0.840 1.00 0.00 N ATOM 319 CA ALA A 18 -5.861 -6.570 -0.099 1.00 0.00 C ATOM 320 C ALA A 18 -4.611 -7.044 0.635 1.00 0.00 C ATOM 321 O ALA A 18 -4.266 -6.548 1.707 1.00 0.00 O ATOM 322 CB ALA A 18 -5.525 -5.402 -1.015 1.00 0.00 C ATOM 0 H ALA A 18 -6.723 -5.330 1.355 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.232 -7.398 -0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.741 -5.700 -1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.414 -5.110 -1.573 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.179 -4.559 -0.417 1.00 0.00 H new ATOM 328 N PRO A 19 -3.917 -8.030 0.047 1.00 0.00 N ATOM 329 CA PRO A 19 -2.695 -8.593 0.629 1.00 0.00 C ATOM 330 C PRO A 19 -1.528 -7.613 0.587 1.00 0.00 C ATOM 331 O PRO A 19 -1.150 -7.127 -0.479 1.00 0.00 O ATOM 332 CB PRO A 19 -2.406 -9.806 -0.259 1.00 0.00 C ATOM 333 CG PRO A 19 -3.050 -9.483 -1.563 1.00 0.00 C ATOM 334 CD PRO A 19 -4.270 -8.669 -1.231 1.00 0.00 C ATOM 0 HA PRO A 19 -2.822 -8.839 1.683 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.334 -9.965 -0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.819 -10.719 0.171 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.371 -8.924 -2.206 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.321 -10.392 -2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.483 -7.931 -2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.157 -9.295 -1.136 1.00 0.00 H new ATOM 342 N ILE A 20 -0.960 -7.326 1.754 1.00 0.00 N ATOM 343 CA ILE A 20 0.165 -6.405 1.850 1.00 0.00 C ATOM 344 C ILE A 20 1.471 -7.089 1.460 1.00 0.00 C ATOM 345 O ILE A 20 2.488 -6.937 2.135 1.00 0.00 O ATOM 346 CB ILE A 20 0.305 -5.832 3.273 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.465 -6.965 4.289 1.00 0.00 C ATOM 348 CG2 ILE A 20 -0.902 -4.971 3.617 1.00 0.00 C ATOM 349 CD1 ILE A 20 1.064 -6.516 5.603 1.00 0.00 C ATOM 0 H ILE A 20 -1.261 -7.718 2.646 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.037 -5.589 1.156 1.00 0.00 H new ATOM 0 HB ILE A 20 1.197 -5.206 3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.510 -7.414 4.478 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.096 -7.743 3.858 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.789 -4.573 4.625 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.975 -4.147 2.907 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.807 -5.576 3.565 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.148 -7.370 6.275 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.053 -6.094 5.427 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.423 -5.760 6.056 1.00 0.00 H new ATOM 361 N GLN A 21 1.434 -7.842 0.365 1.00 0.00 N ATOM 362 CA GLN A 21 2.615 -8.549 -0.116 1.00 0.00 C ATOM 363 C GLN A 21 3.280 -7.786 -1.257 1.00 0.00 C ATOM 364 O GLN A 21 2.645 -6.970 -1.924 1.00 0.00 O ATOM 365 CB GLN A 21 2.239 -9.957 -0.579 1.00 0.00 C ATOM 366 CG GLN A 21 1.375 -9.976 -1.830 1.00 0.00 C ATOM 367 CD GLN A 21 1.300 -11.349 -2.467 1.00 0.00 C ATOM 368 OE1 GLN A 21 0.588 -12.231 -1.986 1.00 0.00 O ATOM 369 NE2 GLN A 21 2.036 -11.538 -3.556 1.00 0.00 N ATOM 0 H GLN A 21 0.599 -7.978 -0.205 1.00 0.00 H new ATOM 0 HA GLN A 21 3.324 -8.623 0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 21 3.151 -10.524 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.709 -10.466 0.226 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.369 -9.642 -1.577 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.774 -9.265 -2.554 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.612 -10.779 -3.920 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.026 -12.442 -4.028 1.00 0.00 H new ATOM 378 N GLY A 22 4.563 -8.057 -1.476 1.00 0.00 N ATOM 379 CA GLY A 22 5.292 -7.387 -2.537 1.00 0.00 C ATOM 380 C GLY A 22 6.123 -6.226 -2.026 1.00 0.00 C ATOM 381 O GLY A 22 5.945 -5.777 -0.895 1.00 0.00 O ATOM 0 H GLY A 22 5.110 -8.728 -0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.944 -8.105 -3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.587 -7.024 -3.285 1.00 0.00 H new ATOM 385 N ASN A 23 7.036 -5.741 -2.861 1.00 0.00 N ATOM 386 CA ASN A 23 7.900 -4.627 -2.487 1.00 0.00 C ATOM 387 C ASN A 23 7.151 -3.302 -2.585 1.00 0.00 C ATOM 388 O ASN A 23 6.031 -3.246 -3.092 1.00 0.00 O ATOM 389 CB ASN A 23 9.140 -4.593 -3.382 1.00 0.00 C ATOM 390 CG ASN A 23 10.252 -3.745 -2.797 1.00 0.00 C ATOM 391 OD1 ASN A 23 10.588 -2.687 -3.329 1.00 0.00 O ATOM 392 ND2 ASN A 23 10.831 -4.208 -1.695 1.00 0.00 N ATOM 0 H ASN A 23 7.197 -6.102 -3.801 1.00 0.00 H new ATOM 0 HA ASN A 23 8.212 -4.772 -1.453 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.503 -5.609 -3.534 1.00 0.00 H new ATOM 0 HB3 ASN A 23 8.867 -4.203 -4.362 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.586 -3.681 -1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.520 -5.090 -1.288 1.00 0.00 H new ATOM 399 N ARG A 24 7.778 -2.237 -2.095 1.00 0.00 N ATOM 400 CA ARG A 24 7.171 -0.911 -2.127 1.00 0.00 C ATOM 401 C ARG A 24 6.562 -0.625 -3.496 1.00 0.00 C ATOM 402 O ARG A 24 5.398 -0.241 -3.600 1.00 0.00 O ATOM 403 CB ARG A 24 8.211 0.157 -1.785 1.00 0.00 C ATOM 404 CG ARG A 24 7.696 1.579 -1.937 1.00 0.00 C ATOM 405 CD ARG A 24 8.758 2.600 -1.559 1.00 0.00 C ATOM 406 NE ARG A 24 9.708 2.829 -2.644 1.00 0.00 N ATOM 407 CZ ARG A 24 9.498 3.685 -3.637 1.00 0.00 C ATOM 408 NH1 ARG A 24 8.376 4.391 -3.682 1.00 0.00 N ATOM 409 NH2 ARG A 24 10.411 3.838 -4.588 1.00 0.00 N ATOM 0 H ARG A 24 8.705 -2.266 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 24 6.375 -0.884 -1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.547 0.009 -0.759 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.081 0.024 -2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.381 1.745 -2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.816 1.718 -1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.277 3.542 -1.293 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.294 2.255 -0.675 1.00 0.00 H new ATOM 0 HE ARG A 24 10.581 2.302 -2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.672 4.277 -2.953 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.217 5.048 -4.446 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.275 3.298 -4.557 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.248 4.496 -5.350 1.00 0.00 H new ATOM 423 N GLU A 25 7.359 -0.814 -4.544 1.00 0.00 N ATOM 424 CA GLU A 25 6.898 -0.574 -5.906 1.00 0.00 C ATOM 425 C GLU A 25 5.575 -1.288 -6.167 1.00 0.00 C ATOM 426 O GLU A 25 4.617 -0.684 -6.647 1.00 0.00 O ATOM 427 CB GLU A 25 7.950 -1.042 -6.914 1.00 0.00 C ATOM 428 CG GLU A 25 9.102 -0.067 -7.089 1.00 0.00 C ATOM 429 CD GLU A 25 8.782 1.044 -8.070 1.00 0.00 C ATOM 430 OE1 GLU A 25 7.619 1.500 -8.090 1.00 0.00 O ATOM 431 OE2 GLU A 25 9.693 1.459 -8.817 1.00 0.00 O ATOM 0 H GLU A 25 8.326 -1.132 -4.475 1.00 0.00 H new ATOM 0 HA GLU A 25 6.742 0.498 -6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.346 -2.005 -6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.470 -1.201 -7.880 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.354 0.369 -6.122 1.00 0.00 H new ATOM 0 HG3 GLU A 25 9.983 -0.609 -7.434 1.00 0.00 H new ATOM 438 N GLU A 26 5.532 -2.577 -5.846 1.00 0.00 N ATOM 439 CA GLU A 26 4.327 -3.374 -6.047 1.00 0.00 C ATOM 440 C GLU A 26 3.114 -2.693 -5.420 1.00 0.00 C ATOM 441 O GLU A 26 2.104 -2.461 -6.087 1.00 0.00 O ATOM 442 CB GLU A 26 4.507 -4.771 -5.450 1.00 0.00 C ATOM 443 CG GLU A 26 5.560 -5.605 -6.159 1.00 0.00 C ATOM 444 CD GLU A 26 5.096 -6.102 -7.514 1.00 0.00 C ATOM 445 OE1 GLU A 26 4.885 -5.261 -8.413 1.00 0.00 O ATOM 446 OE2 GLU A 26 4.944 -7.331 -7.676 1.00 0.00 O ATOM 0 H GLU A 26 6.317 -3.092 -5.446 1.00 0.00 H new ATOM 0 HA GLU A 26 4.157 -3.465 -7.120 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.779 -4.675 -4.399 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.553 -5.298 -5.486 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.465 -5.010 -6.285 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.824 -6.458 -5.534 1.00 0.00 H new ATOM 453 N LEU A 27 3.220 -2.374 -4.135 1.00 0.00 N ATOM 454 CA LEU A 27 2.132 -1.720 -3.416 1.00 0.00 C ATOM 455 C LEU A 27 1.622 -0.507 -4.188 1.00 0.00 C ATOM 456 O LEU A 27 0.430 -0.397 -4.474 1.00 0.00 O ATOM 457 CB LEU A 27 2.599 -1.293 -2.023 1.00 0.00 C ATOM 458 CG LEU A 27 3.241 -2.386 -1.167 1.00 0.00 C ATOM 459 CD1 LEU A 27 3.959 -1.775 0.027 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.192 -3.387 -0.705 1.00 0.00 C ATOM 0 H LEU A 27 4.049 -2.558 -3.569 1.00 0.00 H new ATOM 0 HA LEU A 27 1.315 -2.434 -3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.315 -0.479 -2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.743 -0.891 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 27 3.975 -2.914 -1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.410 -2.567 0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.737 -1.098 -0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.245 -1.222 0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.667 -4.157 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.435 -2.873 -0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.722 -3.848 -1.573 1.00 0.00 H new ATOM 472 N VAL A 28 2.533 0.401 -4.523 1.00 0.00 N ATOM 473 CA VAL A 28 2.176 1.604 -5.264 1.00 0.00 C ATOM 474 C VAL A 28 1.366 1.262 -6.510 1.00 0.00 C ATOM 475 O VAL A 28 0.338 1.881 -6.782 1.00 0.00 O ATOM 476 CB VAL A 28 3.428 2.399 -5.682 1.00 0.00 C ATOM 477 CG1 VAL A 28 3.040 3.604 -6.524 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.220 2.827 -4.455 1.00 0.00 C ATOM 0 H VAL A 28 3.524 0.326 -4.293 1.00 0.00 H new ATOM 0 HA VAL A 28 1.571 2.218 -4.597 1.00 0.00 H new ATOM 0 HB VAL A 28 4.062 1.753 -6.289 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.938 4.153 -6.809 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.519 3.269 -7.421 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.385 4.256 -5.946 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.101 3.387 -4.768 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.596 3.456 -3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.531 1.944 -3.897 1.00 0.00 H new ATOM 488 N GLU A 29 1.838 0.274 -7.263 1.00 0.00 N ATOM 489 CA GLU A 29 1.157 -0.150 -8.481 1.00 0.00 C ATOM 490 C GLU A 29 -0.258 -0.632 -8.173 1.00 0.00 C ATOM 491 O GLU A 29 -1.223 -0.203 -8.806 1.00 0.00 O ATOM 492 CB GLU A 29 1.947 -1.262 -9.173 1.00 0.00 C ATOM 493 CG GLU A 29 1.380 -1.661 -10.525 1.00 0.00 C ATOM 494 CD GLU A 29 2.428 -2.260 -11.444 1.00 0.00 C ATOM 495 OE1 GLU A 29 2.765 -3.448 -11.264 1.00 0.00 O ATOM 496 OE2 GLU A 29 2.910 -1.539 -12.342 1.00 0.00 O ATOM 0 H GLU A 29 2.689 -0.248 -7.052 1.00 0.00 H new ATOM 0 HA GLU A 29 1.093 0.709 -9.149 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.979 -0.936 -9.303 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.969 -2.138 -8.525 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.576 -2.382 -10.379 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.941 -0.786 -11.003 1.00 0.00 H new ATOM 503 N ARG A 30 -0.373 -1.528 -7.198 1.00 0.00 N ATOM 504 CA ARG A 30 -1.668 -2.070 -6.807 1.00 0.00 C ATOM 505 C ARG A 30 -2.700 -0.956 -6.651 1.00 0.00 C ATOM 506 O ARG A 30 -3.753 -0.978 -7.289 1.00 0.00 O ATOM 507 CB ARG A 30 -1.544 -2.851 -5.497 1.00 0.00 C ATOM 508 CG ARG A 30 -2.745 -3.733 -5.198 1.00 0.00 C ATOM 509 CD ARG A 30 -2.351 -4.952 -4.377 1.00 0.00 C ATOM 510 NE ARG A 30 -1.936 -6.069 -5.221 1.00 0.00 N ATOM 511 CZ ARG A 30 -1.394 -7.186 -4.748 1.00 0.00 C ATOM 512 NH1 ARG A 30 -1.204 -7.333 -3.444 1.00 0.00 N ATOM 513 NH2 ARG A 30 -1.042 -8.158 -5.579 1.00 0.00 N ATOM 0 H ARG A 30 0.416 -1.894 -6.664 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.003 -2.745 -7.595 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.649 -3.472 -5.537 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.407 -2.147 -4.676 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.496 -3.156 -4.658 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.203 -4.055 -6.133 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.538 -4.687 -3.701 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.193 -5.259 -3.757 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.070 -5.987 -6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.474 -6.588 -2.802 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.788 -8.191 -3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.187 -8.048 -6.583 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.626 -9.015 -5.214 1.00 0.00 H new ATOM 527 N LEU A 31 -2.389 0.015 -5.800 1.00 0.00 N ATOM 528 CA LEU A 31 -3.289 1.138 -5.560 1.00 0.00 C ATOM 529 C LEU A 31 -3.629 1.852 -6.864 1.00 0.00 C ATOM 530 O LEU A 31 -4.778 2.225 -7.097 1.00 0.00 O ATOM 531 CB LEU A 31 -2.656 2.123 -4.576 1.00 0.00 C ATOM 532 CG LEU A 31 -2.737 1.741 -3.098 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.823 2.627 -2.266 1.00 0.00 C ATOM 534 CD2 LEU A 31 -4.172 1.835 -2.600 1.00 0.00 C ATOM 0 H LEU A 31 -1.521 0.048 -5.265 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.211 0.747 -5.130 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.606 2.247 -4.842 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.134 3.094 -4.706 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.404 0.709 -2.991 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.894 2.340 -1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.794 2.509 -2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.125 3.668 -2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.210 1.559 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.533 2.856 -2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.802 1.157 -3.175 1.00 0.00 H new ATOM 546 N GLN A 32 -2.621 2.038 -7.711 1.00 0.00 N ATOM 547 CA GLN A 32 -2.814 2.706 -8.993 1.00 0.00 C ATOM 548 C GLN A 32 -3.820 1.950 -9.855 1.00 0.00 C ATOM 549 O GLN A 32 -4.680 2.553 -10.496 1.00 0.00 O ATOM 550 CB GLN A 32 -1.482 2.830 -9.733 1.00 0.00 C ATOM 551 CG GLN A 32 -0.704 4.087 -9.380 1.00 0.00 C ATOM 552 CD GLN A 32 0.380 4.407 -10.391 1.00 0.00 C ATOM 553 OE1 GLN A 32 1.629 4.156 -10.019 1.00 0.00 O flip ATOM 554 NE2 GLN A 32 0.097 4.874 -11.495 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.663 1.736 -7.533 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.207 3.704 -8.798 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.868 1.958 -9.508 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.670 2.819 -10.807 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.393 4.929 -9.313 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.253 3.966 -8.395 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.877 5.051 -11.739 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.837 5.083 -12.165 1.00 0.00 H new ATOM 563 N SER A 33 -3.706 0.626 -9.865 1.00 0.00 N ATOM 564 CA SER A 33 -4.602 -0.213 -10.652 1.00 0.00 C ATOM 565 C SER A 33 -6.037 -0.098 -10.146 1.00 0.00 C ATOM 566 O SER A 33 -6.976 0.033 -10.932 1.00 0.00 O ATOM 567 CB SER A 33 -4.147 -1.672 -10.600 1.00 0.00 C ATOM 568 OG SER A 33 -4.535 -2.370 -11.771 1.00 0.00 O ATOM 0 H SER A 33 -3.002 0.111 -9.337 1.00 0.00 H new ATOM 0 HA SER A 33 -4.570 0.133 -11.685 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.063 -1.714 -10.490 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.576 -2.159 -9.724 1.00 0.00 H new ATOM 0 HG SER A 33 -5.511 -2.342 -11.860 1.00 0.00 H new ATOM 574 N TYR A 34 -6.199 -0.147 -8.829 1.00 0.00 N ATOM 575 CA TYR A 34 -7.518 -0.051 -8.216 1.00 0.00 C ATOM 576 C TYR A 34 -8.225 1.232 -8.643 1.00 0.00 C ATOM 577 O TYR A 34 -9.329 1.196 -9.188 1.00 0.00 O ATOM 578 CB TYR A 34 -7.401 -0.100 -6.692 1.00 0.00 C ATOM 579 CG TYR A 34 -8.657 0.340 -5.974 1.00 0.00 C ATOM 580 CD1 TYR A 34 -8.921 1.686 -5.756 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.580 -0.592 -5.514 1.00 0.00 C ATOM 582 CE1 TYR A 34 -10.067 2.092 -5.100 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.729 -0.195 -4.858 1.00 0.00 C ATOM 584 CZ TYR A 34 -10.968 1.148 -4.653 1.00 0.00 C ATOM 585 OH TYR A 34 -12.111 1.549 -4.000 1.00 0.00 O ATOM 0 H TYR A 34 -5.432 -0.253 -8.165 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.111 -0.901 -8.555 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.156 -1.117 -6.387 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.572 0.535 -6.379 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.218 2.428 -6.105 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.396 -1.644 -5.672 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.256 3.143 -4.938 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.436 -0.932 -4.508 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.639 0.762 -3.752 1.00 0.00 H new ATOM 595 N THR A 35 -7.579 2.367 -8.391 1.00 0.00 N ATOM 596 CA THR A 35 -8.144 3.662 -8.747 1.00 0.00 C ATOM 597 C THR A 35 -8.467 3.731 -10.236 1.00 0.00 C ATOM 598 O THR A 35 -9.546 4.178 -10.626 1.00 0.00 O ATOM 599 CB THR A 35 -7.183 4.811 -8.389 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.927 4.815 -6.980 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.764 6.153 -8.808 1.00 0.00 C ATOM 0 H THR A 35 -6.664 2.415 -7.942 1.00 0.00 H new ATOM 0 HA THR A 35 -9.064 3.774 -8.173 1.00 0.00 H new ATOM 0 HB THR A 35 -6.248 4.654 -8.927 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.694 5.204 -6.509 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.068 6.949 -8.545 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.930 6.157 -9.885 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.712 6.316 -8.294 1.00 0.00 H new ATOM 609 N ARG A 36 -7.527 3.284 -11.062 1.00 0.00 N ATOM 610 CA ARG A 36 -7.713 3.295 -12.508 1.00 0.00 C ATOM 611 C ARG A 36 -8.969 2.523 -12.901 1.00 0.00 C ATOM 612 O ARG A 36 -9.726 2.954 -13.770 1.00 0.00 O ATOM 613 CB ARG A 36 -6.492 2.692 -13.205 1.00 0.00 C ATOM 614 CG ARG A 36 -5.402 3.706 -13.512 1.00 0.00 C ATOM 615 CD ARG A 36 -4.213 3.055 -14.200 1.00 0.00 C ATOM 616 NE ARG A 36 -3.489 2.155 -13.307 1.00 0.00 N ATOM 617 CZ ARG A 36 -2.339 1.571 -13.625 1.00 0.00 C ATOM 618 NH1 ARG A 36 -1.785 1.793 -14.809 1.00 0.00 N ATOM 619 NH2 ARG A 36 -1.741 0.764 -12.759 1.00 0.00 N ATOM 0 H ARG A 36 -6.629 2.910 -10.755 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.830 4.331 -12.826 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.077 1.905 -12.575 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.811 2.221 -14.135 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.805 4.494 -14.148 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.074 4.180 -12.587 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.558 2.500 -15.072 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.536 3.828 -14.562 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.888 1.964 -12.388 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.242 2.413 -15.478 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.902 1.344 -15.051 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.164 0.591 -11.847 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.858 0.316 -13.005 1.00 0.00 H new ATOM 633 N GLN A 37 -9.182 1.382 -12.254 1.00 0.00 N ATOM 634 CA GLN A 37 -10.346 0.550 -12.538 1.00 0.00 C ATOM 635 C GLN A 37 -11.616 1.180 -11.974 1.00 0.00 C ATOM 636 O GLN A 37 -12.470 1.658 -12.722 1.00 0.00 O ATOM 637 CB GLN A 37 -10.154 -0.849 -11.951 1.00 0.00 C ATOM 638 CG GLN A 37 -9.485 -1.823 -12.908 1.00 0.00 C ATOM 639 CD GLN A 37 -7.977 -1.670 -12.936 1.00 0.00 C ATOM 640 OE1 GLN A 37 -7.278 -2.130 -12.033 1.00 0.00 O ATOM 641 NE2 GLN A 37 -7.467 -1.022 -13.977 1.00 0.00 N ATOM 0 H GLN A 37 -8.565 1.013 -11.531 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.450 0.472 -13.620 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.555 -0.774 -11.044 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -11.125 -1.248 -11.659 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -9.738 -2.843 -12.618 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.881 -1.670 -13.912 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.084 -0.657 -14.703 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.458 -0.889 -14.051 1.00 0.00 H new ATOM 650 N THR A 38 -11.735 1.178 -10.650 1.00 0.00 N ATOM 651 CA THR A 38 -12.900 1.748 -9.986 1.00 0.00 C ATOM 652 C THR A 38 -13.138 3.186 -10.432 1.00 0.00 C ATOM 653 O THR A 38 -14.221 3.528 -10.905 1.00 0.00 O ATOM 654 CB THR A 38 -12.746 1.716 -8.454 1.00 0.00 C ATOM 655 OG1 THR A 38 -11.585 2.457 -8.063 1.00 0.00 O ATOM 656 CG2 THR A 38 -12.633 0.284 -7.951 1.00 0.00 C ATOM 0 H THR A 38 -11.038 0.787 -10.016 1.00 0.00 H new ATOM 0 HA THR A 38 -13.756 1.136 -10.270 1.00 0.00 H new ATOM 0 HB THR A 38 -13.633 2.171 -8.012 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.785 2.036 -8.442 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.525 0.287 -6.866 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.531 -0.270 -8.225 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.762 -0.192 -8.401 1.00 0.00 H new ATOM 664 N GLY A 39 -12.119 4.025 -10.277 1.00 0.00 N ATOM 665 CA GLY A 39 -12.238 5.417 -10.669 1.00 0.00 C ATOM 666 C GLY A 39 -12.389 6.344 -9.479 1.00 0.00 C ATOM 667 O GLY A 39 -12.893 7.459 -9.613 1.00 0.00 O ATOM 0 H GLY A 39 -11.213 3.766 -9.887 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.357 5.707 -11.242 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -13.099 5.533 -11.328 1.00 0.00 H new ATOM 671 N ILE A 40 -11.954 5.881 -8.312 1.00 0.00 N ATOM 672 CA ILE A 40 -12.045 6.676 -7.094 1.00 0.00 C ATOM 673 C ILE A 40 -10.660 7.027 -6.562 1.00 0.00 C ATOM 674 O ILE A 40 -9.865 6.145 -6.238 1.00 0.00 O ATOM 675 CB ILE A 40 -12.832 5.936 -5.996 1.00 0.00 C ATOM 676 CG1 ILE A 40 -14.258 5.647 -6.467 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.847 6.754 -4.713 1.00 0.00 C ATOM 678 CD1 ILE A 40 -14.949 4.562 -5.671 1.00 0.00 C ATOM 0 H ILE A 40 -11.535 4.960 -8.184 1.00 0.00 H new ATOM 0 HA ILE A 40 -12.575 7.592 -7.354 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.338 4.986 -5.792 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.846 6.563 -6.404 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -14.233 5.356 -7.517 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.407 6.218 -3.946 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.824 6.913 -4.371 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -13.321 7.717 -4.901 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -15.956 4.410 -6.060 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.384 3.634 -5.754 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -15.006 4.859 -4.624 1.00 0.00 H new ATOM 690 N VAL A 41 -10.377 8.323 -6.473 1.00 0.00 N ATOM 691 CA VAL A 41 -9.089 8.792 -5.978 1.00 0.00 C ATOM 692 C VAL A 41 -9.026 8.721 -4.456 1.00 0.00 C ATOM 693 O VAL A 41 -9.604 9.556 -3.759 1.00 0.00 O ATOM 694 CB VAL A 41 -8.808 10.240 -6.424 1.00 0.00 C ATOM 695 CG1 VAL A 41 -7.507 10.743 -5.819 1.00 0.00 C ATOM 696 CG2 VAL A 41 -8.770 10.330 -7.942 1.00 0.00 C ATOM 0 H VAL A 41 -11.023 9.067 -6.738 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.330 8.135 -6.402 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.617 10.876 -6.064 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.326 11.767 -6.146 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.577 10.716 -4.732 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.684 10.107 -6.146 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.571 11.359 -8.241 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.982 9.682 -8.325 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.730 10.014 -8.349 1.00 0.00 H new ATOM 706 N LEU A 42 -8.320 7.718 -3.945 1.00 0.00 N ATOM 707 CA LEU A 42 -8.180 7.536 -2.505 1.00 0.00 C ATOM 708 C LEU A 42 -7.511 8.749 -1.865 1.00 0.00 C ATOM 709 O LEU A 42 -6.498 9.243 -2.358 1.00 0.00 O ATOM 710 CB LEU A 42 -7.367 6.275 -2.206 1.00 0.00 C ATOM 711 CG LEU A 42 -7.950 4.962 -2.729 1.00 0.00 C ATOM 712 CD1 LEU A 42 -6.981 3.815 -2.490 1.00 0.00 C ATOM 713 CD2 LEU A 42 -9.292 4.674 -2.072 1.00 0.00 C ATOM 0 H LEU A 42 -7.836 7.018 -4.507 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.178 7.427 -2.080 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.370 6.401 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.247 6.192 -1.126 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.108 5.060 -3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.413 2.889 -2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.044 4.017 -3.008 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.791 3.716 -1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.692 3.736 -2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.160 4.597 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.987 5.483 -2.295 1.00 0.00 H new ATOM 725 N ASN A 43 -8.084 9.222 -0.764 1.00 0.00 N ATOM 726 CA ASN A 43 -7.542 10.376 -0.055 1.00 0.00 C ATOM 727 C ASN A 43 -6.694 9.936 1.134 1.00 0.00 C ATOM 728 O ASN A 43 -7.186 9.278 2.051 1.00 0.00 O ATOM 729 CB ASN A 43 -8.676 11.286 0.422 1.00 0.00 C ATOM 730 CG ASN A 43 -9.480 11.860 -0.728 1.00 0.00 C ATOM 731 OD1 ASN A 43 -8.973 12.656 -1.519 1.00 0.00 O ATOM 732 ND2 ASN A 43 -10.742 11.458 -0.826 1.00 0.00 N ATOM 0 H ASN A 43 -8.924 8.824 -0.343 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.906 10.930 -0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.338 10.722 1.079 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.259 12.102 1.013 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -11.332 11.810 -1.579 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -11.121 10.797 -0.148 1.00 0.00 H new ATOM 739 N ARG A 44 -5.417 10.304 1.111 1.00 0.00 N ATOM 740 CA ARG A 44 -4.499 9.946 2.186 1.00 0.00 C ATOM 741 C ARG A 44 -5.064 10.359 3.542 1.00 0.00 C ATOM 742 O ARG A 44 -5.706 11.400 3.684 1.00 0.00 O ATOM 743 CB ARG A 44 -3.138 10.609 1.965 1.00 0.00 C ATOM 744 CG ARG A 44 -2.201 10.487 3.156 1.00 0.00 C ATOM 745 CD ARG A 44 -1.165 11.599 3.165 1.00 0.00 C ATOM 746 NE ARG A 44 -0.536 11.751 4.474 1.00 0.00 N ATOM 747 CZ ARG A 44 0.617 12.382 4.667 1.00 0.00 C ATOM 748 NH1 ARG A 44 1.264 12.917 3.641 1.00 0.00 N ATOM 749 NH2 ARG A 44 1.125 12.479 5.889 1.00 0.00 N ATOM 0 H ARG A 44 -4.995 10.850 0.360 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.373 8.863 2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.663 10.162 1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.290 11.665 1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.779 10.519 4.080 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.698 9.520 3.128 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.400 11.388 2.418 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.639 12.538 2.879 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.008 11.351 5.285 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.877 12.845 2.700 1.00 0.00 H new ATOM 0 HH12 ARG A 44 2.149 13.401 3.792 1.00 0.00 H new ATOM 0 HH21 ARG A 44 0.630 12.069 6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.010 12.964 6.036 1.00 0.00 H new