USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 336 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 LYS NZ :NH3+ -115:sc= -0.698 (180deg=0) USER MOD Set 1.2: A 34 HIS : no HE2:sc= -5.18! C(o=-6!,f=-8.9!) USER MOD Set 1.3: A 40 GLN : amide:sc= -0.0748 K(o=-6,f=-6.6) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -1.16 K(o=-8.6,f=-11!) USER MOD Set 2.2: A 19 MET CE :methyl -134:sc= -7.42! (180deg=-9.4!) USER MOD Set 3.1: A 9 THR OG1 : rot 26:sc= 0.106 USER MOD Set 3.2: A 32 LYS NZ :NH3+ 179:sc= 0 (180deg=-1.92e-05) USER MOD Set 3.3: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -137:sc= -5.82! (180deg=-8.71!) USER MOD Single : A 22 CYS SG : rot 47:sc= -0.313 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 27 ASN : amide:sc= -1.47 K(o=-1.5,f=-2.3) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -1.01 K(o=-1,f=-2.4) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -3.918 6.577 -1.663 1.00 0.00 N ATOM 84 CA THR A 9 -4.472 5.452 -0.921 1.00 0.00 C ATOM 85 C THR A 9 -5.361 4.590 -1.810 1.00 0.00 C ATOM 86 O THR A 9 -5.140 3.386 -1.944 1.00 0.00 O ATOM 87 CB THR A 9 -5.290 5.929 0.294 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.489 6.783 1.119 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.786 4.745 1.111 1.00 0.00 C ATOM 0 HA THR A 9 -3.627 4.858 -0.572 1.00 0.00 H new ATOM 0 HB THR A 9 -6.153 6.484 -0.072 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.789 7.200 0.575 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.361 5.107 1.964 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.419 4.113 0.488 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.934 4.166 1.467 1.00 0.00 H new ATOM 97 N ALA A 10 -6.365 5.213 -2.417 1.00 0.00 N ATOM 98 CA ALA A 10 -7.285 4.503 -3.297 1.00 0.00 C ATOM 99 C ALA A 10 -6.565 3.974 -4.532 1.00 0.00 C ATOM 100 O ALA A 10 -6.568 2.772 -4.797 1.00 0.00 O ATOM 101 CB ALA A 10 -8.436 5.412 -3.702 1.00 0.00 C ATOM 0 H ALA A 10 -6.562 6.209 -2.316 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.686 3.650 -2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.115 4.869 -4.359 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.975 5.736 -2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.044 6.284 -4.226 1.00 0.00 H new ATOM 107 N ALA A 11 -5.951 4.879 -5.286 1.00 0.00 N ATOM 108 CA ALA A 11 -5.226 4.503 -6.494 1.00 0.00 C ATOM 109 C ALA A 11 -4.544 3.150 -6.325 1.00 0.00 C ATOM 110 O ALA A 11 -4.539 2.327 -7.242 1.00 0.00 O ATOM 111 CB ALA A 11 -4.203 5.571 -6.850 1.00 0.00 C ATOM 0 H ALA A 11 -5.941 5.878 -5.082 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.945 4.419 -7.309 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.669 5.277 -7.754 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.712 6.520 -7.022 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.494 5.683 -6.030 1.00 0.00 H new ATOM 117 N LEU A 12 -3.967 2.925 -5.149 1.00 0.00 N ATOM 118 CA LEU A 12 -3.281 1.671 -4.861 1.00 0.00 C ATOM 119 C LEU A 12 -4.280 0.567 -4.531 1.00 0.00 C ATOM 120 O LEU A 12 -4.275 -0.495 -5.153 1.00 0.00 O ATOM 121 CB LEU A 12 -2.306 1.857 -3.697 1.00 0.00 C ATOM 122 CG LEU A 12 -1.222 2.918 -3.892 1.00 0.00 C ATOM 123 CD1 LEU A 12 -0.084 2.706 -2.906 1.00 0.00 C ATOM 124 CD2 LEU A 12 -0.703 2.893 -5.322 1.00 0.00 C ATOM 0 H LEU A 12 -3.961 3.595 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.724 1.377 -5.751 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.880 2.112 -2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.820 0.901 -3.500 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.661 3.898 -3.703 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.678 3.470 -3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.467 2.775 -1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.354 1.720 -3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.068 3.654 -5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.281 1.912 -5.539 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.524 3.095 -6.010 1.00 0.00 H new ATOM 136 N MET A 13 -5.137 0.826 -3.549 1.00 0.00 N ATOM 137 CA MET A 13 -6.145 -0.145 -3.139 1.00 0.00 C ATOM 138 C MET A 13 -6.646 -0.947 -4.336 1.00 0.00 C ATOM 139 O MET A 13 -6.978 -2.125 -4.210 1.00 0.00 O ATOM 140 CB MET A 13 -7.317 0.562 -2.456 1.00 0.00 C ATOM 141 CG MET A 13 -7.151 0.701 -0.952 1.00 0.00 C ATOM 142 SD MET A 13 -5.444 1.026 -0.469 1.00 0.00 S ATOM 143 CE MET A 13 -5.174 -0.284 0.723 1.00 0.00 C ATOM 0 H MET A 13 -5.154 1.700 -3.023 1.00 0.00 H new ATOM 0 HA MET A 13 -5.684 -0.834 -2.431 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.437 1.553 -2.893 1.00 0.00 H new ATOM 0 HB3 MET A 13 -8.234 0.010 -2.662 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.786 1.511 -0.593 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.494 -0.212 -0.466 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.642 0.114 1.587 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.134 -0.688 1.043 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.581 -1.076 0.265 1.00 0.00 H new ATOM 153 N ALA A 14 -6.699 -0.300 -5.495 1.00 0.00 N ATOM 154 CA ALA A 14 -7.158 -0.954 -6.714 1.00 0.00 C ATOM 155 C ALA A 14 -6.060 -1.822 -7.319 1.00 0.00 C ATOM 156 O ALA A 14 -6.276 -2.998 -7.613 1.00 0.00 O ATOM 157 CB ALA A 14 -7.630 0.083 -7.723 1.00 0.00 C ATOM 0 H ALA A 14 -6.430 0.676 -5.616 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.996 -1.602 -6.456 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.970 -0.419 -8.629 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.452 0.658 -7.296 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.806 0.754 -7.968 1.00 0.00 H new ATOM 163 N HIS A 15 -4.881 -1.235 -7.503 1.00 0.00 N ATOM 164 CA HIS A 15 -3.749 -1.955 -8.073 1.00 0.00 C ATOM 165 C HIS A 15 -3.717 -3.398 -7.577 1.00 0.00 C ATOM 166 O HIS A 15 -3.357 -4.313 -8.318 1.00 0.00 O ATOM 167 CB HIS A 15 -2.439 -1.252 -7.718 1.00 0.00 C ATOM 168 CG HIS A 15 -1.349 -1.471 -8.722 1.00 0.00 C ATOM 169 ND1 HIS A 15 -1.167 -2.667 -9.386 1.00 0.00 N ATOM 170 CD2 HIS A 15 -0.384 -0.639 -9.177 1.00 0.00 C ATOM 171 CE1 HIS A 15 -0.135 -2.560 -10.203 1.00 0.00 C ATOM 172 NE2 HIS A 15 0.358 -1.340 -10.096 1.00 0.00 N ATOM 0 H HIS A 15 -4.686 -0.263 -7.265 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.865 -1.965 -9.157 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.625 -0.182 -7.623 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.100 -1.604 -6.744 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -1.740 -3.502 -9.265 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.226 0.386 -8.874 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.242 -3.339 -10.849 1.00 0.00 H new ATOM 181 N LEU A 16 -4.095 -3.593 -6.318 1.00 0.00 N ATOM 182 CA LEU A 16 -4.109 -4.925 -5.722 1.00 0.00 C ATOM 183 C LEU A 16 -5.338 -5.709 -6.170 1.00 0.00 C ATOM 184 O LEU A 16 -5.220 -6.778 -6.770 1.00 0.00 O ATOM 185 CB LEU A 16 -4.084 -4.821 -4.196 1.00 0.00 C ATOM 186 CG LEU A 16 -2.772 -4.338 -3.577 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.626 -5.256 -3.971 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.479 -2.906 -3.999 1.00 0.00 C ATOM 0 H LEU A 16 -4.395 -2.847 -5.691 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.219 -5.457 -6.059 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.880 -4.144 -3.885 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.319 -5.801 -3.781 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.874 -4.363 -2.492 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.701 -4.896 -3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.832 -6.267 -3.619 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.523 -5.264 -5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.542 -2.579 -3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.397 -2.856 -5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.288 -2.256 -3.666 1.00 0.00 H new ATOM 200 N PHE A 17 -6.517 -5.171 -5.877 1.00 0.00 N ATOM 201 CA PHE A 17 -7.768 -5.819 -6.251 1.00 0.00 C ATOM 202 C PHE A 17 -7.743 -6.245 -7.716 1.00 0.00 C ATOM 203 O PHE A 17 -8.441 -7.177 -8.113 1.00 0.00 O ATOM 204 CB PHE A 17 -8.949 -4.879 -6.001 1.00 0.00 C ATOM 205 CG PHE A 17 -9.425 -4.880 -4.576 1.00 0.00 C ATOM 206 CD1 PHE A 17 -8.551 -4.590 -3.541 1.00 0.00 C ATOM 207 CD2 PHE A 17 -10.745 -5.169 -4.273 1.00 0.00 C ATOM 208 CE1 PHE A 17 -8.986 -4.591 -2.229 1.00 0.00 C ATOM 209 CE2 PHE A 17 -11.186 -5.170 -2.963 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.306 -4.880 -1.940 1.00 0.00 C ATOM 0 H PHE A 17 -6.632 -4.287 -5.381 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.885 -6.710 -5.634 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.661 -3.865 -6.279 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.775 -5.165 -6.652 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.519 -4.361 -3.762 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.438 -5.396 -5.070 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.295 -4.366 -1.430 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.218 -5.397 -2.740 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.648 -4.879 -0.916 1.00 0.00 H new ATOM 220 N GLU A 18 -6.934 -5.555 -8.513 1.00 0.00 N ATOM 221 CA GLU A 18 -6.819 -5.861 -9.934 1.00 0.00 C ATOM 222 C GLU A 18 -5.796 -6.967 -10.172 1.00 0.00 C ATOM 223 O GLU A 18 -5.880 -7.704 -11.154 1.00 0.00 O ATOM 224 CB GLU A 18 -6.423 -4.608 -10.718 1.00 0.00 C ATOM 225 CG GLU A 18 -5.023 -4.109 -10.401 1.00 0.00 C ATOM 226 CD GLU A 18 -4.441 -3.259 -11.513 1.00 0.00 C ATOM 227 OE1 GLU A 18 -4.940 -3.353 -12.654 1.00 0.00 O ATOM 228 OE2 GLU A 18 -3.487 -2.500 -11.244 1.00 0.00 O ATOM 0 H GLU A 18 -6.349 -4.781 -8.199 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.791 -6.208 -10.284 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.491 -4.821 -11.785 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.139 -3.815 -10.505 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.049 -3.527 -9.480 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.369 -4.962 -10.221 1.00 0.00 H new ATOM 235 N MET A 19 -4.830 -7.076 -9.265 1.00 0.00 N ATOM 236 CA MET A 19 -3.790 -8.093 -9.376 1.00 0.00 C ATOM 237 C MET A 19 -4.298 -9.445 -8.885 1.00 0.00 C ATOM 238 O MET A 19 -4.520 -10.360 -9.677 1.00 0.00 O ATOM 239 CB MET A 19 -2.554 -7.678 -8.575 1.00 0.00 C ATOM 240 CG MET A 19 -1.556 -6.860 -9.379 1.00 0.00 C ATOM 241 SD MET A 19 -0.007 -6.592 -8.496 1.00 0.00 S ATOM 242 CE MET A 19 -0.553 -5.508 -7.178 1.00 0.00 C ATOM 0 H MET A 19 -4.746 -6.474 -8.446 1.00 0.00 H new ATOM 0 HA MET A 19 -3.518 -8.187 -10.427 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.871 -7.099 -7.707 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.058 -8.572 -8.198 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.350 -7.369 -10.321 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.999 -5.896 -9.628 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.143 -4.675 -7.080 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.547 -5.125 -7.410 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.587 -6.063 -6.241 1.00 0.00 H new ATOM 252 N GLY A 20 -4.480 -9.564 -7.573 1.00 0.00 N ATOM 253 CA GLY A 20 -4.959 -10.808 -7.000 1.00 0.00 C ATOM 254 C GLY A 20 -5.007 -10.768 -5.486 1.00 0.00 C ATOM 255 O GLY A 20 -4.865 -11.798 -4.826 1.00 0.00 O ATOM 0 H GLY A 20 -4.304 -8.821 -6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.955 -11.023 -7.386 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.311 -11.624 -7.318 1.00 0.00 H new ATOM 259 N PHE A 21 -5.206 -9.576 -4.932 1.00 0.00 N ATOM 260 CA PHE A 21 -5.269 -9.406 -3.486 1.00 0.00 C ATOM 261 C PHE A 21 -6.491 -8.583 -3.088 1.00 0.00 C ATOM 262 O PHE A 21 -6.552 -7.379 -3.343 1.00 0.00 O ATOM 263 CB PHE A 21 -3.996 -8.729 -2.974 1.00 0.00 C ATOM 264 CG PHE A 21 -2.735 -9.437 -3.383 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.313 -10.571 -2.709 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.973 -8.967 -4.440 1.00 0.00 C ATOM 267 CE1 PHE A 21 -1.154 -11.225 -3.083 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.814 -9.617 -4.819 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.403 -10.746 -4.138 1.00 0.00 C ATOM 0 H PHE A 21 -5.326 -8.714 -5.463 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.354 -10.394 -3.033 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.965 -7.704 -3.345 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.036 -8.674 -1.886 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.896 -10.949 -1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.288 -8.083 -4.974 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.836 -12.109 -2.551 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.230 -9.243 -5.647 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.504 -11.253 -4.430 1.00 0.00 H new ATOM 279 N CYS A 22 -7.461 -9.240 -2.463 1.00 0.00 N ATOM 280 CA CYS A 22 -8.683 -8.570 -2.030 1.00 0.00 C ATOM 281 C CYS A 22 -8.729 -8.450 -0.511 1.00 0.00 C ATOM 282 O CYS A 22 -9.712 -8.834 0.123 1.00 0.00 O ATOM 283 CB CYS A 22 -9.911 -9.332 -2.531 1.00 0.00 C ATOM 284 SG CYS A 22 -10.105 -10.978 -1.808 1.00 0.00 S ATOM 0 H CYS A 22 -7.426 -10.236 -2.244 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.688 -7.566 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.803 -8.744 -2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.848 -9.428 -3.615 1.00 0.00 H new ATOM 0 HG CYS A 22 -9.944 -10.908 -0.520 1.00 0.00 H new ATOM 290 N ASP A 23 -7.658 -7.917 0.068 1.00 0.00 N ATOM 291 CA ASP A 23 -7.575 -7.747 1.514 1.00 0.00 C ATOM 292 C ASP A 23 -7.135 -6.330 1.869 1.00 0.00 C ATOM 293 O ASP A 23 -5.943 -6.059 2.018 1.00 0.00 O ATOM 294 CB ASP A 23 -6.602 -8.763 2.113 1.00 0.00 C ATOM 295 CG ASP A 23 -6.922 -10.185 1.698 1.00 0.00 C ATOM 296 OD1 ASP A 23 -8.105 -10.471 1.420 1.00 0.00 O ATOM 297 OD2 ASP A 23 -5.988 -11.013 1.651 1.00 0.00 O ATOM 0 H ASP A 23 -6.835 -7.595 -0.442 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.567 -7.916 1.934 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.587 -8.517 1.802 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.629 -8.690 3.200 1.00 0.00 H new ATOM 302 N ARG A 24 -8.104 -5.431 2.004 1.00 0.00 N ATOM 303 CA ARG A 24 -7.816 -4.041 2.340 1.00 0.00 C ATOM 304 C ARG A 24 -7.115 -3.943 3.691 1.00 0.00 C ATOM 305 O ARG A 24 -6.017 -3.396 3.793 1.00 0.00 O ATOM 306 CB ARG A 24 -9.107 -3.222 2.362 1.00 0.00 C ATOM 307 CG ARG A 24 -8.877 -1.720 2.299 1.00 0.00 C ATOM 308 CD ARG A 24 -9.975 -0.958 3.023 1.00 0.00 C ATOM 309 NE ARG A 24 -10.093 0.417 2.544 1.00 0.00 N ATOM 310 CZ ARG A 24 -11.146 1.191 2.784 1.00 0.00 C ATOM 311 NH1 ARG A 24 -12.166 0.728 3.493 1.00 0.00 N ATOM 312 NH2 ARG A 24 -11.179 2.432 2.315 1.00 0.00 N ATOM 0 H ARG A 24 -9.095 -5.640 1.886 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.152 -3.638 1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.731 -3.521 1.520 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.662 -3.458 3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.911 -1.480 2.744 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.836 -1.400 1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.926 -1.473 2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.768 -0.953 4.093 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.325 0.804 1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.144 -0.225 3.856 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.973 1.325 3.675 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.396 2.792 1.770 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.988 3.026 2.500 1.00 0.00 H new ATOM 326 N GLN A 25 -7.757 -4.477 4.725 1.00 0.00 N ATOM 327 CA GLN A 25 -7.195 -4.448 6.071 1.00 0.00 C ATOM 328 C GLN A 25 -5.681 -4.624 6.032 1.00 0.00 C ATOM 329 O GLN A 25 -4.945 -3.920 6.725 1.00 0.00 O ATOM 330 CB GLN A 25 -7.826 -5.543 6.933 1.00 0.00 C ATOM 331 CG GLN A 25 -7.550 -6.950 6.428 1.00 0.00 C ATOM 332 CD GLN A 25 -8.153 -8.018 7.319 1.00 0.00 C ATOM 333 OE1 GLN A 25 -8.187 -7.877 8.542 1.00 0.00 O ATOM 334 NE2 GLN A 25 -8.633 -9.095 6.709 1.00 0.00 N ATOM 0 H GLN A 25 -8.666 -4.935 4.657 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.418 -3.476 6.510 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.452 -5.452 7.953 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.904 -5.386 6.974 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.950 -7.055 5.420 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.473 -7.103 6.361 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.584 -9.170 5.693 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.051 -9.847 7.256 1.00 0.00 H new ATOM 343 N LEU A 26 -5.220 -5.568 5.218 1.00 0.00 N ATOM 344 CA LEU A 26 -3.792 -5.837 5.089 1.00 0.00 C ATOM 345 C LEU A 26 -3.125 -4.812 4.177 1.00 0.00 C ATOM 346 O LEU A 26 -2.206 -4.106 4.589 1.00 0.00 O ATOM 347 CB LEU A 26 -3.567 -7.247 4.541 1.00 0.00 C ATOM 348 CG LEU A 26 -2.233 -7.902 4.900 1.00 0.00 C ATOM 349 CD1 LEU A 26 -2.347 -9.417 4.836 1.00 0.00 C ATOM 350 CD2 LEU A 26 -1.130 -7.408 3.975 1.00 0.00 C ATOM 0 H LEU A 26 -5.814 -6.160 4.638 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.342 -5.762 6.079 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.372 -7.888 4.901 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.650 -7.211 3.455 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.976 -7.621 5.921 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.388 -9.865 5.095 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.107 -9.755 5.540 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.628 -9.718 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.188 -7.885 4.245 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.381 -7.658 2.944 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.031 -6.327 4.072 1.00 0.00 H new ATOM 362 N ASN A 27 -3.597 -4.735 2.937 1.00 0.00 N ATOM 363 CA ASN A 27 -3.047 -3.795 1.967 1.00 0.00 C ATOM 364 C ASN A 27 -2.668 -2.479 2.639 1.00 0.00 C ATOM 365 O ASN A 27 -1.517 -2.046 2.576 1.00 0.00 O ATOM 366 CB ASN A 27 -4.057 -3.537 0.847 1.00 0.00 C ATOM 367 CG ASN A 27 -4.431 -4.803 0.102 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.732 -5.814 0.182 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.539 -4.755 -0.629 1.00 0.00 N ATOM 0 H ASN A 27 -4.359 -5.312 2.580 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.146 -4.237 1.540 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.956 -3.088 1.269 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.640 -2.815 0.145 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.841 -5.577 -1.152 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.088 -3.896 -0.667 1.00 0.00 H new ATOM 376 N LEU A 28 -3.644 -1.848 3.284 1.00 0.00 N ATOM 377 CA LEU A 28 -3.413 -0.582 3.969 1.00 0.00 C ATOM 378 C LEU A 28 -2.202 -0.674 4.892 1.00 0.00 C ATOM 379 O LEU A 28 -1.221 0.049 4.718 1.00 0.00 O ATOM 380 CB LEU A 28 -4.652 -0.182 4.773 1.00 0.00 C ATOM 381 CG LEU A 28 -5.747 0.551 3.998 1.00 0.00 C ATOM 382 CD1 LEU A 28 -7.091 0.389 4.691 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.398 2.025 3.846 1.00 0.00 C ATOM 0 H LEU A 28 -4.602 -2.193 3.346 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.214 0.180 3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.084 -1.083 5.209 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.334 0.452 5.601 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.818 0.110 3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.858 0.917 4.125 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.346 -0.669 4.748 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.033 0.803 5.698 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.189 2.531 3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.298 2.479 4.832 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.457 2.122 3.305 1.00 0.00 H new ATOM 395 N ARG A 29 -2.278 -1.569 5.871 1.00 0.00 N ATOM 396 CA ARG A 29 -1.187 -1.757 6.820 1.00 0.00 C ATOM 397 C ARG A 29 0.161 -1.761 6.105 1.00 0.00 C ATOM 398 O ARG A 29 1.148 -1.229 6.616 1.00 0.00 O ATOM 399 CB ARG A 29 -1.372 -3.066 7.590 1.00 0.00 C ATOM 400 CG ARG A 29 -0.594 -3.120 8.895 1.00 0.00 C ATOM 401 CD ARG A 29 0.809 -3.668 8.684 1.00 0.00 C ATOM 402 NE ARG A 29 1.585 -3.673 9.921 1.00 0.00 N ATOM 403 CZ ARG A 29 2.726 -4.338 10.070 1.00 0.00 C ATOM 404 NH1 ARG A 29 3.219 -5.048 9.066 1.00 0.00 N ATOM 405 NH2 ARG A 29 3.375 -4.293 11.227 1.00 0.00 N ATOM 0 H ARG A 29 -3.083 -2.175 6.028 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.203 -0.924 7.523 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.432 -3.206 7.803 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.061 -3.897 6.957 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.535 -2.121 9.326 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.126 -3.745 9.612 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.747 -4.683 8.291 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.324 -3.067 7.935 1.00 0.00 H new ATOM 0 HE ARG A 29 1.232 -3.137 10.714 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.723 -5.085 8.176 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.095 -5.557 9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.998 -3.748 12.002 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.251 -4.804 11.341 1.00 0.00 H new ATOM 419 N LEU A 30 0.196 -2.364 4.922 1.00 0.00 N ATOM 420 CA LEU A 30 1.423 -2.438 4.137 1.00 0.00 C ATOM 421 C LEU A 30 1.762 -1.081 3.528 1.00 0.00 C ATOM 422 O LEU A 30 2.837 -0.530 3.771 1.00 0.00 O ATOM 423 CB LEU A 30 1.282 -3.485 3.031 1.00 0.00 C ATOM 424 CG LEU A 30 1.562 -4.932 3.438 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.141 -5.888 2.333 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.034 -5.117 3.773 1.00 0.00 C ATOM 0 H LEU A 30 -0.611 -2.809 4.485 1.00 0.00 H new ATOM 0 HA LEU A 30 2.235 -2.730 4.804 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.269 -3.430 2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.958 -3.220 2.218 1.00 0.00 H new ATOM 0 HG LEU A 30 0.976 -5.158 4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.348 -6.913 2.640 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.074 -5.775 2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.699 -5.662 1.424 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.214 -6.153 4.060 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.639 -4.872 2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.305 -4.459 4.599 1.00 0.00 H new ATOM 438 N LEU A 31 0.839 -0.546 2.736 1.00 0.00 N ATOM 439 CA LEU A 31 1.038 0.748 2.094 1.00 0.00 C ATOM 440 C LEU A 31 1.601 1.765 3.081 1.00 0.00 C ATOM 441 O LEU A 31 2.650 2.364 2.842 1.00 0.00 O ATOM 442 CB LEU A 31 -0.281 1.260 1.513 1.00 0.00 C ATOM 443 CG LEU A 31 -0.951 0.360 0.474 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.279 0.955 0.030 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.033 0.150 -0.721 1.00 0.00 C ATOM 0 H LEU A 31 -0.055 -0.989 2.523 1.00 0.00 H new ATOM 0 HA LEU A 31 1.757 0.617 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.980 1.416 2.334 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.101 2.234 1.058 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.145 -0.610 0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.742 0.301 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.940 1.053 0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.108 1.937 -0.410 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.526 -0.493 -1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.193 1.113 -1.180 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.893 -0.320 -0.390 1.00 0.00 H new ATOM 457 N LYS A 32 0.898 1.955 4.192 1.00 0.00 N ATOM 458 CA LYS A 32 1.329 2.897 5.219 1.00 0.00 C ATOM 459 C LYS A 32 2.753 2.594 5.672 1.00 0.00 C ATOM 460 O LYS A 32 3.450 3.467 6.190 1.00 0.00 O ATOM 461 CB LYS A 32 0.379 2.846 6.418 1.00 0.00 C ATOM 462 CG LYS A 32 -0.784 3.817 6.314 1.00 0.00 C ATOM 463 CD LYS A 32 -1.981 3.183 5.624 1.00 0.00 C ATOM 464 CE LYS A 32 -3.290 3.771 6.127 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.433 5.205 5.754 1.00 0.00 N ATOM 0 H LYS A 32 0.027 1.469 4.405 1.00 0.00 H new ATOM 0 HA LYS A 32 1.309 3.899 4.790 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.012 1.833 6.518 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.942 3.062 7.326 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.072 4.149 7.311 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.471 4.703 5.761 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.903 3.333 4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.974 2.107 5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.125 3.204 5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.340 3.671 7.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.345 5.564 6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.660 5.754 6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.394 5.300 4.719 1.00 0.00 H new ATOM 479 N LYS A 33 3.182 1.352 5.472 1.00 0.00 N ATOM 480 CA LYS A 33 4.524 0.934 5.858 1.00 0.00 C ATOM 481 C LYS A 33 5.511 1.154 4.716 1.00 0.00 C ATOM 482 O LYS A 33 6.660 1.536 4.940 1.00 0.00 O ATOM 483 CB LYS A 33 4.523 -0.540 6.269 1.00 0.00 C ATOM 484 CG LYS A 33 5.907 -1.087 6.574 1.00 0.00 C ATOM 485 CD LYS A 33 6.562 -1.670 5.332 1.00 0.00 C ATOM 486 CE LYS A 33 7.901 -2.312 5.658 1.00 0.00 C ATOM 487 NZ LYS A 33 8.843 -2.246 4.507 1.00 0.00 N ATOM 0 H LYS A 33 2.619 0.617 5.044 1.00 0.00 H new ATOM 0 HA LYS A 33 4.837 1.541 6.708 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.891 -0.663 7.148 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.076 -1.131 5.470 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.533 -0.291 6.977 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.834 -1.856 7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.901 -2.412 4.885 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.705 -0.883 4.591 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.344 -1.811 6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.745 -3.353 5.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.047 -3.208 4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.413 -1.693 3.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.728 -1.790 4.808 1.00 0.00 H new ATOM 501 N HIS A 34 5.056 0.910 3.491 1.00 0.00 N ATOM 502 CA HIS A 34 5.899 1.084 2.313 1.00 0.00 C ATOM 503 C HIS A 34 5.661 2.447 1.671 1.00 0.00 C ATOM 504 O HIS A 34 5.795 2.604 0.458 1.00 0.00 O ATOM 505 CB HIS A 34 5.627 -0.026 1.297 1.00 0.00 C ATOM 506 CG HIS A 34 5.791 -1.405 1.858 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.021 -2.003 2.038 1.00 0.00 N ATOM 508 CD2 HIS A 34 4.872 -2.304 2.282 1.00 0.00 C ATOM 509 CE1 HIS A 34 6.851 -3.210 2.546 1.00 0.00 C ATOM 510 NE2 HIS A 34 5.556 -3.417 2.704 1.00 0.00 N ATOM 0 H HIS A 34 4.109 0.591 3.288 1.00 0.00 H new ATOM 0 HA HIS A 34 6.940 1.029 2.630 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.612 0.083 0.915 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.302 0.095 0.450 1.00 0.00 H new ATOM 0 HD1 HIS A 34 7.921 -1.579 1.814 1.00 0.00 H new ATOM 0 HD2 HIS A 34 3.800 -2.171 2.287 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.637 -3.909 2.791 1.00 0.00 H new ATOM 519 N ASN A 35 5.307 3.430 2.493 1.00 0.00 N ATOM 520 CA ASN A 35 5.050 4.780 2.005 1.00 0.00 C ATOM 521 C ASN A 35 4.285 4.744 0.685 1.00 0.00 C ATOM 522 O ASN A 35 4.572 5.514 -0.232 1.00 0.00 O ATOM 523 CB ASN A 35 6.366 5.539 1.824 1.00 0.00 C ATOM 524 CG ASN A 35 7.304 5.358 3.002 1.00 0.00 C ATOM 525 OD1 ASN A 35 7.182 6.042 4.018 1.00 0.00 O ATOM 526 ND2 ASN A 35 8.248 4.433 2.870 1.00 0.00 N ATOM 0 H ASN A 35 5.192 3.317 3.500 1.00 0.00 H new ATOM 0 HA ASN A 35 4.439 5.297 2.745 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.859 5.195 0.915 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.155 6.600 1.691 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.909 4.267 3.629 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.312 3.889 2.010 1.00 0.00 H new ATOM 533 N TYR A 36 3.311 3.845 0.596 1.00 0.00 N ATOM 534 CA TYR A 36 2.506 3.707 -0.612 1.00 0.00 C ATOM 535 C TYR A 36 3.363 3.249 -1.788 1.00 0.00 C ATOM 536 O TYR A 36 3.391 3.892 -2.837 1.00 0.00 O ATOM 537 CB TYR A 36 1.824 5.034 -0.949 1.00 0.00 C ATOM 538 CG TYR A 36 0.907 5.538 0.143 1.00 0.00 C ATOM 539 CD1 TYR A 36 1.390 6.345 1.165 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.442 5.205 0.153 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.556 6.808 2.165 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.284 5.664 1.147 1.00 0.00 C ATOM 543 CZ TYR A 36 -0.780 6.465 2.151 1.00 0.00 C ATOM 544 OH TYR A 36 -1.615 6.923 3.145 1.00 0.00 O ATOM 0 H TYR A 36 3.060 3.201 1.346 1.00 0.00 H new ATOM 0 HA TYR A 36 1.743 2.951 -0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.588 5.786 -1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.250 4.915 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.436 6.615 1.178 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.839 4.576 -0.630 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.948 7.435 2.953 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.331 5.398 1.138 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.524 6.592 2.987 1.00 0.00 H new ATOM 554 N ASN A 37 4.060 2.133 -1.605 1.00 0.00 N ATOM 555 CA ASN A 37 4.918 1.587 -2.650 1.00 0.00 C ATOM 556 C ASN A 37 4.370 0.261 -3.167 1.00 0.00 C ATOM 557 O ASN A 37 4.583 -0.789 -2.560 1.00 0.00 O ATOM 558 CB ASN A 37 6.341 1.393 -2.122 1.00 0.00 C ATOM 559 CG ASN A 37 7.350 1.194 -3.236 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.991 1.157 -4.414 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.619 1.066 -2.869 1.00 0.00 N ATOM 0 H ASN A 37 4.048 1.589 -0.742 1.00 0.00 H new ATOM 0 HA ASN A 37 4.938 2.298 -3.476 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.626 2.261 -1.528 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.364 0.530 -1.457 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.343 0.931 -3.575 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.870 1.103 -1.881 1.00 0.00 H new ATOM 568 N ILE A 38 3.664 0.316 -4.292 1.00 0.00 N ATOM 569 CA ILE A 38 3.087 -0.881 -4.891 1.00 0.00 C ATOM 570 C ILE A 38 4.117 -2.002 -4.981 1.00 0.00 C ATOM 571 O ILE A 38 3.848 -3.140 -4.593 1.00 0.00 O ATOM 572 CB ILE A 38 2.533 -0.594 -6.299 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.758 -1.806 -6.822 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.664 -0.231 -7.249 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.460 -2.056 -6.088 1.00 0.00 C ATOM 0 H ILE A 38 3.478 1.177 -4.807 1.00 0.00 H new ATOM 0 HA ILE A 38 2.268 -1.195 -4.244 1.00 0.00 H new ATOM 0 HB ILE A 38 1.849 0.253 -6.239 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.545 -1.661 -7.881 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.388 -2.692 -6.742 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.257 -0.031 -8.240 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.177 0.658 -6.881 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.370 -1.059 -7.307 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.035 -2.930 -6.512 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.667 -2.233 -5.033 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.189 -1.186 -6.190 1.00 0.00 H new ATOM 587 N LEU A 39 5.298 -1.673 -5.492 1.00 0.00 N ATOM 588 CA LEU A 39 6.371 -2.651 -5.632 1.00 0.00 C ATOM 589 C LEU A 39 6.560 -3.440 -4.340 1.00 0.00 C ATOM 590 O LEU A 39 6.259 -4.632 -4.279 1.00 0.00 O ATOM 591 CB LEU A 39 7.678 -1.954 -6.013 1.00 0.00 C ATOM 592 CG LEU A 39 7.918 -1.750 -7.509 1.00 0.00 C ATOM 593 CD1 LEU A 39 8.290 -3.066 -8.174 1.00 0.00 C ATOM 594 CD2 LEU A 39 6.688 -1.145 -8.169 1.00 0.00 C ATOM 0 H LEU A 39 5.537 -0.736 -5.816 1.00 0.00 H new ATOM 0 HA LEU A 39 6.094 -3.346 -6.424 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.702 -0.980 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.507 -2.534 -5.608 1.00 0.00 H new ATOM 0 HG LEU A 39 8.750 -1.056 -7.633 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.457 -2.901 -9.238 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.200 -3.458 -7.720 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.480 -3.783 -8.041 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.877 -1.007 -9.234 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.837 -1.813 -8.035 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.467 -0.181 -7.712 1.00 0.00 H new ATOM 606 N GLN A 40 7.058 -2.765 -3.308 1.00 0.00 N ATOM 607 CA GLN A 40 7.285 -3.403 -2.017 1.00 0.00 C ATOM 608 C GLN A 40 6.019 -4.094 -1.521 1.00 0.00 C ATOM 609 O GLN A 40 6.017 -5.297 -1.260 1.00 0.00 O ATOM 610 CB GLN A 40 7.753 -2.371 -0.990 1.00 0.00 C ATOM 611 CG GLN A 40 9.176 -1.887 -1.218 1.00 0.00 C ATOM 612 CD GLN A 40 9.843 -1.412 0.058 1.00 0.00 C ATOM 613 OE1 GLN A 40 9.530 -0.339 0.573 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.769 -2.212 0.575 1.00 0.00 N ATOM 0 H GLN A 40 7.312 -1.778 -3.341 1.00 0.00 H new ATOM 0 HA GLN A 40 8.062 -4.157 -2.144 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.079 -1.515 -1.014 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.681 -2.805 0.007 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.765 -2.695 -1.652 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.167 -1.073 -1.943 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.997 -3.093 0.114 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.252 -1.945 1.433 1.00 0.00 H new ATOM 623 N VAL A 41 4.943 -3.324 -1.391 1.00 0.00 N ATOM 624 CA VAL A 41 3.670 -3.862 -0.927 1.00 0.00 C ATOM 625 C VAL A 41 3.379 -5.215 -1.566 1.00 0.00 C ATOM 626 O VAL A 41 2.882 -6.130 -0.909 1.00 0.00 O ATOM 627 CB VAL A 41 2.508 -2.900 -1.236 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.172 -3.616 -1.107 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.562 -1.687 -0.318 1.00 0.00 C ATOM 0 H VAL A 41 4.928 -2.326 -1.601 1.00 0.00 H new ATOM 0 HA VAL A 41 3.753 -3.984 0.153 1.00 0.00 H new ATOM 0 HB VAL A 41 2.610 -2.554 -2.265 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.363 -2.920 -1.329 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.137 -4.449 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.058 -3.993 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.734 -1.018 -0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.486 -2.012 0.720 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.505 -1.161 -0.465 1.00 0.00 H new ATOM 639 N VAL A 42 3.691 -5.335 -2.853 1.00 0.00 N ATOM 640 CA VAL A 42 3.465 -6.577 -3.582 1.00 0.00 C ATOM 641 C VAL A 42 4.565 -7.592 -3.293 1.00 0.00 C ATOM 642 O VAL A 42 4.334 -8.603 -2.629 1.00 0.00 O ATOM 643 CB VAL A 42 3.395 -6.331 -5.101 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.228 -7.646 -5.847 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.261 -5.372 -5.433 1.00 0.00 C ATOM 0 H VAL A 42 4.101 -4.587 -3.412 1.00 0.00 H new ATOM 0 HA VAL A 42 2.509 -6.975 -3.241 1.00 0.00 H new ATOM 0 HB VAL A 42 4.332 -5.875 -5.422 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.180 -7.453 -6.919 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.076 -8.296 -5.633 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.307 -8.133 -5.525 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.226 -5.209 -6.510 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.315 -5.798 -5.099 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.429 -4.421 -4.928 1.00 0.00 H new ATOM 655 N THR A 43 5.765 -7.316 -3.795 1.00 0.00 N ATOM 656 CA THR A 43 6.901 -8.205 -3.592 1.00 0.00 C ATOM 657 C THR A 43 6.890 -8.800 -2.189 1.00 0.00 C ATOM 658 O THR A 43 7.350 -9.922 -1.977 1.00 0.00 O ATOM 659 CB THR A 43 8.236 -7.470 -3.815 1.00 0.00 C ATOM 660 OG1 THR A 43 9.253 -8.404 -4.195 1.00 0.00 O ATOM 661 CG2 THR A 43 8.664 -6.731 -2.556 1.00 0.00 C ATOM 0 H THR A 43 5.974 -6.483 -4.345 1.00 0.00 H new ATOM 0 HA THR A 43 6.809 -9.007 -4.324 1.00 0.00 H new ATOM 0 HB THR A 43 8.095 -6.742 -4.614 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.098 -7.928 -4.336 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.609 -6.220 -2.738 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.902 -6.000 -2.286 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.788 -7.443 -1.740 1.00 0.00 H new ATOM 669 N GLU A 44 6.361 -8.042 -1.233 1.00 0.00 N ATOM 670 CA GLU A 44 6.291 -8.496 0.150 1.00 0.00 C ATOM 671 C GLU A 44 5.161 -9.506 0.335 1.00 0.00 C ATOM 672 O GLU A 44 5.349 -10.560 0.944 1.00 0.00 O ATOM 673 CB GLU A 44 6.085 -7.307 1.091 1.00 0.00 C ATOM 674 CG GLU A 44 5.891 -7.706 2.544 1.00 0.00 C ATOM 675 CD GLU A 44 4.507 -8.264 2.816 1.00 0.00 C ATOM 676 OE1 GLU A 44 3.517 -7.562 2.521 1.00 0.00 O ATOM 677 OE2 GLU A 44 4.415 -9.401 3.324 1.00 0.00 O ATOM 0 H GLU A 44 5.975 -7.111 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 44 7.235 -8.984 0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.946 -6.643 1.017 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.216 -6.739 0.760 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.639 -8.451 2.815 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.060 -6.838 3.181 1.00 0.00 H new ATOM 684 N LEU A 45 3.989 -9.176 -0.195 1.00 0.00 N ATOM 685 CA LEU A 45 2.828 -10.053 -0.089 1.00 0.00 C ATOM 686 C LEU A 45 3.132 -11.432 -0.666 1.00 0.00 C ATOM 687 O LEU A 45 2.540 -12.432 -0.258 1.00 0.00 O ATOM 688 CB LEU A 45 1.631 -9.437 -0.816 1.00 0.00 C ATOM 689 CG LEU A 45 0.955 -8.257 -0.116 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.220 -7.388 -1.124 1.00 0.00 C ATOM 691 CD2 LEU A 45 0.000 -8.752 0.961 1.00 0.00 C ATOM 0 H LEU A 45 3.817 -8.308 -0.702 1.00 0.00 H new ATOM 0 HA LEU A 45 2.585 -10.167 0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.960 -9.109 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.885 -10.217 -0.972 1.00 0.00 H new ATOM 0 HG LEU A 45 1.726 -7.652 0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.255 -6.554 -0.607 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.928 -7.004 -1.859 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.541 -7.982 -1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.472 -7.899 1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.766 -9.380 0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.554 -9.332 1.700 1.00 0.00 H new ATOM 703 N LEU A 46 4.061 -11.478 -1.615 1.00 0.00 N ATOM 704 CA LEU A 46 4.447 -12.735 -2.246 1.00 0.00 C ATOM 705 C LEU A 46 5.497 -13.463 -1.413 1.00 0.00 C ATOM 706 O LEU A 46 5.693 -14.669 -1.562 1.00 0.00 O ATOM 707 CB LEU A 46 4.985 -12.477 -3.655 1.00 0.00 C ATOM 708 CG LEU A 46 3.994 -11.878 -4.653 1.00 0.00 C ATOM 709 CD1 LEU A 46 4.714 -11.427 -5.915 1.00 0.00 C ATOM 710 CD2 LEU A 46 2.904 -12.885 -4.990 1.00 0.00 C ATOM 0 H LEU A 46 4.560 -10.660 -1.964 1.00 0.00 H new ATOM 0 HA LEU A 46 3.561 -13.367 -2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.842 -11.807 -3.578 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.353 -13.420 -4.060 1.00 0.00 H new ATOM 0 HG LEU A 46 3.527 -11.006 -4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 46 3.993 -11.003 -6.614 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.458 -10.672 -5.660 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.208 -12.282 -6.377 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.207 -12.442 -5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.354 -13.775 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.369 -13.160 -4.081 1.00 0.00 H new ATOM 722 N GLN A 47 6.166 -12.723 -0.536 1.00 0.00 N ATOM 723 CA GLN A 47 7.195 -13.299 0.322 1.00 0.00 C ATOM 724 C GLN A 47 6.570 -14.136 1.434 1.00 0.00 C ATOM 725 O GLN A 47 7.099 -15.185 1.807 1.00 0.00 O ATOM 726 CB GLN A 47 8.063 -12.194 0.926 1.00 0.00 C ATOM 727 CG GLN A 47 9.202 -11.753 0.021 1.00 0.00 C ATOM 728 CD GLN A 47 9.895 -10.501 0.523 1.00 0.00 C ATOM 729 OE1 GLN A 47 9.750 -10.122 1.686 1.00 0.00 O ATOM 730 NE2 GLN A 47 10.653 -9.852 -0.352 1.00 0.00 N ATOM 0 H GLN A 47 6.014 -11.723 -0.400 1.00 0.00 H new ATOM 0 HA GLN A 47 7.821 -13.949 -0.290 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.435 -11.332 1.152 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.476 -12.544 1.872 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.931 -12.560 -0.059 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.815 -11.572 -0.982 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.745 -10.202 -1.306 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.144 -9.003 -0.071 1.00 0.00 H new