USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=8 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 34 HIS :FLIP no HE2:sc= -6.33! C(o=-7!,f=-6.5!) USER MOD Set 1.2: A 40 GLN : amide:sc= -0.162 X(o=-6.5,f=-6.6) USER MOD Single : A 9 THR OG1 : rot -69:sc= 1.06 USER MOD Single : A 13 MET CE :methyl 150:sc= -3.18! (180deg=-4.62!) USER MOD Single : A 15 HIS : no HD1:sc= -0.353 K(o=-0.35,f=-1.1) USER MOD Single : A 19 MET CE :methyl -179:sc= -8.54! (180deg=-8.67!) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.781 K(o=0.78,f=-5.6!) USER MOD Single : A 27 ASN :FLIP amide:sc= -4.69! C(o=-5.7!,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0661 K(o=-0.066,f=-1) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0288 K(o=-0.029,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -3.809 6.858 -2.177 1.00 0.00 N ATOM 84 CA THR A 9 -4.216 5.651 -1.470 1.00 0.00 C ATOM 85 C THR A 9 -5.137 4.794 -2.330 1.00 0.00 C ATOM 86 O THR A 9 -4.917 3.593 -2.486 1.00 0.00 O ATOM 87 CB THR A 9 -4.933 5.989 -0.149 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.125 6.873 0.635 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.229 4.725 0.645 1.00 0.00 C ATOM 0 HA THR A 9 -3.307 5.092 -1.249 1.00 0.00 H new ATOM 0 HB THR A 9 -5.877 6.478 -0.389 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.329 6.396 0.951 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.735 4.989 1.574 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.869 4.067 0.057 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.295 4.212 0.874 1.00 0.00 H new ATOM 97 N ALA A 10 -6.169 5.419 -2.887 1.00 0.00 N ATOM 98 CA ALA A 10 -7.122 4.713 -3.735 1.00 0.00 C ATOM 99 C ALA A 10 -6.414 4.000 -4.882 1.00 0.00 C ATOM 100 O ALA A 10 -6.424 2.773 -4.963 1.00 0.00 O ATOM 101 CB ALA A 10 -8.165 5.680 -4.275 1.00 0.00 C ATOM 0 H ALA A 10 -6.367 6.412 -2.766 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.622 3.959 -3.127 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.870 5.139 -4.906 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.700 6.139 -3.444 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.673 6.455 -4.862 1.00 0.00 H new ATOM 107 N ALA A 11 -5.802 4.779 -5.768 1.00 0.00 N ATOM 108 CA ALA A 11 -5.088 4.222 -6.910 1.00 0.00 C ATOM 109 C ALA A 11 -4.390 2.918 -6.538 1.00 0.00 C ATOM 110 O ALA A 11 -4.294 1.999 -7.353 1.00 0.00 O ATOM 111 CB ALA A 11 -4.080 5.228 -7.444 1.00 0.00 C ATOM 0 H ALA A 11 -5.786 5.798 -5.717 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.816 4.004 -7.691 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.554 4.799 -8.297 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.600 6.133 -7.757 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.362 5.474 -6.662 1.00 0.00 H new ATOM 117 N LEU A 12 -3.904 2.844 -5.304 1.00 0.00 N ATOM 118 CA LEU A 12 -3.213 1.651 -4.824 1.00 0.00 C ATOM 119 C LEU A 12 -4.211 0.591 -4.369 1.00 0.00 C ATOM 120 O LEU A 12 -4.108 -0.575 -4.749 1.00 0.00 O ATOM 121 CB LEU A 12 -2.273 2.011 -3.673 1.00 0.00 C ATOM 122 CG LEU A 12 -1.109 2.940 -4.022 1.00 0.00 C ATOM 123 CD1 LEU A 12 -0.022 2.855 -2.962 1.00 0.00 C ATOM 124 CD2 LEU A 12 -0.548 2.599 -5.394 1.00 0.00 C ATOM 0 H LEU A 12 -3.975 3.595 -4.618 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.628 1.243 -5.648 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.861 2.479 -2.883 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.864 1.088 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.481 3.964 -4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.798 3.523 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.432 3.150 -1.996 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.348 1.832 -2.902 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.279 3.270 -5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.191 1.569 -5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.329 2.713 -6.145 1.00 0.00 H new ATOM 136 N MET A 13 -5.176 1.005 -3.554 1.00 0.00 N ATOM 137 CA MET A 13 -6.194 0.091 -3.050 1.00 0.00 C ATOM 138 C MET A 13 -6.698 -0.827 -4.159 1.00 0.00 C ATOM 139 O MET A 13 -7.132 -1.949 -3.900 1.00 0.00 O ATOM 140 CB MET A 13 -7.363 0.875 -2.451 1.00 0.00 C ATOM 141 CG MET A 13 -7.200 1.172 -0.969 1.00 0.00 C ATOM 142 SD MET A 13 -7.895 -0.121 0.078 1.00 0.00 S ATOM 143 CE MET A 13 -6.555 -0.374 1.239 1.00 0.00 C ATOM 0 H MET A 13 -5.274 1.967 -3.229 1.00 0.00 H new ATOM 0 HA MET A 13 -5.741 -0.523 -2.272 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.474 1.815 -2.991 1.00 0.00 H new ATOM 0 HB3 MET A 13 -8.283 0.310 -2.601 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.141 1.289 -0.740 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.683 2.121 -0.737 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.961 -0.693 2.199 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.882 -1.141 0.856 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.005 0.558 1.369 1.00 0.00 H new ATOM 153 N ALA A 14 -6.637 -0.343 -5.396 1.00 0.00 N ATOM 154 CA ALA A 14 -7.085 -1.121 -6.544 1.00 0.00 C ATOM 155 C ALA A 14 -5.979 -2.040 -7.050 1.00 0.00 C ATOM 156 O ALA A 14 -6.184 -3.243 -7.215 1.00 0.00 O ATOM 157 CB ALA A 14 -7.556 -0.196 -7.657 1.00 0.00 C ATOM 0 H ALA A 14 -6.282 0.584 -5.628 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.921 -1.744 -6.226 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.888 -0.791 -8.508 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.384 0.415 -7.297 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.734 0.451 -7.965 1.00 0.00 H new ATOM 163 N HIS A 15 -4.805 -1.466 -7.296 1.00 0.00 N ATOM 164 CA HIS A 15 -3.666 -2.235 -7.784 1.00 0.00 C ATOM 165 C HIS A 15 -3.666 -3.641 -7.193 1.00 0.00 C ATOM 166 O HIS A 15 -3.433 -4.623 -7.899 1.00 0.00 O ATOM 167 CB HIS A 15 -2.358 -1.523 -7.437 1.00 0.00 C ATOM 168 CG HIS A 15 -2.036 -0.382 -8.352 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.984 0.251 -9.128 1.00 0.00 N ATOM 170 CD2 HIS A 15 -0.862 0.241 -8.611 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.407 1.213 -9.826 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.120 1.228 -9.530 1.00 0.00 N ATOM 0 H HIS A 15 -4.618 -0.472 -7.165 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.751 -2.316 -8.868 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.416 -1.152 -6.414 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.542 -2.245 -7.468 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.098 0.006 -8.176 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.903 1.875 -10.521 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.429 1.869 -9.921 1.00 0.00 H new ATOM 181 N LEU A 16 -3.928 -3.732 -5.894 1.00 0.00 N ATOM 182 CA LEU A 16 -3.958 -5.018 -5.207 1.00 0.00 C ATOM 183 C LEU A 16 -5.146 -5.856 -5.671 1.00 0.00 C ATOM 184 O LEU A 16 -4.980 -6.844 -6.387 1.00 0.00 O ATOM 185 CB LEU A 16 -4.028 -4.809 -3.693 1.00 0.00 C ATOM 186 CG LEU A 16 -2.740 -4.331 -3.022 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.596 -5.289 -3.317 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.390 -2.923 -3.481 1.00 0.00 C ATOM 0 H LEU A 16 -4.123 -2.930 -5.295 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.041 -5.554 -5.452 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.815 -4.084 -3.482 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.328 -5.749 -3.230 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.901 -4.311 -1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.688 -4.932 -2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.845 -6.280 -2.938 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.434 -5.342 -4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.471 -2.599 -2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.249 -2.917 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.200 -2.243 -3.217 1.00 0.00 H new ATOM 200 N PHE A 17 -6.344 -5.453 -5.260 1.00 0.00 N ATOM 201 CA PHE A 17 -7.560 -6.166 -5.634 1.00 0.00 C ATOM 202 C PHE A 17 -7.488 -6.641 -7.083 1.00 0.00 C ATOM 203 O PHE A 17 -7.959 -7.728 -7.414 1.00 0.00 O ATOM 204 CB PHE A 17 -8.783 -5.268 -5.440 1.00 0.00 C ATOM 205 CG PHE A 17 -9.395 -5.375 -4.073 1.00 0.00 C ATOM 206 CD1 PHE A 17 -10.279 -6.398 -3.773 1.00 0.00 C ATOM 207 CD2 PHE A 17 -9.086 -4.451 -3.087 1.00 0.00 C ATOM 208 CE1 PHE A 17 -10.844 -6.500 -2.516 1.00 0.00 C ATOM 209 CE2 PHE A 17 -9.647 -4.548 -1.828 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.528 -5.573 -1.542 1.00 0.00 C ATOM 0 H PHE A 17 -6.499 -4.637 -4.668 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.653 -7.039 -4.988 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.495 -4.232 -5.620 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.534 -5.525 -6.187 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.530 -7.125 -4.531 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.399 -3.647 -3.305 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -11.532 -7.303 -2.296 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.397 -3.823 -1.068 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.969 -5.649 -0.559 1.00 0.00 H new ATOM 220 N GLU A 18 -6.895 -5.817 -7.941 1.00 0.00 N ATOM 221 CA GLU A 18 -6.762 -6.152 -9.353 1.00 0.00 C ATOM 222 C GLU A 18 -5.798 -7.318 -9.548 1.00 0.00 C ATOM 223 O GLU A 18 -6.184 -8.383 -10.030 1.00 0.00 O ATOM 224 CB GLU A 18 -6.276 -4.936 -10.145 1.00 0.00 C ATOM 225 CG GLU A 18 -7.223 -3.750 -10.082 1.00 0.00 C ATOM 226 CD GLU A 18 -6.685 -2.534 -10.812 1.00 0.00 C ATOM 227 OE1 GLU A 18 -5.503 -2.191 -10.601 1.00 0.00 O ATOM 228 OE2 GLU A 18 -7.446 -1.927 -11.594 1.00 0.00 O ATOM 0 H GLU A 18 -6.499 -4.913 -7.683 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.743 -6.449 -9.723 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.301 -4.632 -9.765 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.137 -5.224 -11.187 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.183 -4.033 -10.514 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.406 -3.491 -9.039 1.00 0.00 H new ATOM 235 N MET A 19 -4.541 -7.109 -9.170 1.00 0.00 N ATOM 236 CA MET A 19 -3.521 -8.143 -9.302 1.00 0.00 C ATOM 237 C MET A 19 -4.055 -9.495 -8.840 1.00 0.00 C ATOM 238 O MET A 19 -4.180 -10.428 -9.633 1.00 0.00 O ATOM 239 CB MET A 19 -2.278 -7.769 -8.492 1.00 0.00 C ATOM 240 CG MET A 19 -1.400 -6.731 -9.171 1.00 0.00 C ATOM 241 SD MET A 19 0.025 -6.265 -8.170 1.00 0.00 S ATOM 242 CE MET A 19 -0.783 -5.602 -6.716 1.00 0.00 C ATOM 0 H MET A 19 -4.204 -6.233 -8.770 1.00 0.00 H new ATOM 0 HA MET A 19 -3.250 -8.220 -10.355 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.589 -7.389 -7.519 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.689 -8.668 -8.310 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.055 -7.123 -10.128 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.994 -5.843 -9.386 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.030 -5.254 -6.008 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.423 -4.768 -7.004 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.388 -6.380 -6.249 1.00 0.00 H new ATOM 252 N GLY A 20 -4.369 -9.595 -7.552 1.00 0.00 N ATOM 253 CA GLY A 20 -4.886 -10.837 -7.008 1.00 0.00 C ATOM 254 C GLY A 20 -4.904 -10.843 -5.492 1.00 0.00 C ATOM 255 O GLY A 20 -4.738 -11.890 -4.866 1.00 0.00 O ATOM 0 H GLY A 20 -4.274 -8.838 -6.875 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.897 -11.000 -7.381 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.277 -11.668 -7.364 1.00 0.00 H new ATOM 259 N PHE A 21 -5.104 -9.671 -4.900 1.00 0.00 N ATOM 260 CA PHE A 21 -5.141 -9.544 -3.447 1.00 0.00 C ATOM 261 C PHE A 21 -6.459 -8.928 -2.988 1.00 0.00 C ATOM 262 O PHE A 21 -6.676 -7.724 -3.129 1.00 0.00 O ATOM 263 CB PHE A 21 -3.968 -8.691 -2.959 1.00 0.00 C ATOM 264 CG PHE A 21 -2.624 -9.286 -3.269 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.142 -10.360 -2.539 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.842 -8.770 -4.290 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.906 -10.910 -2.822 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.606 -9.316 -4.578 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.137 -10.386 -3.842 1.00 0.00 C ATOM 0 H PHE A 21 -5.243 -8.795 -5.403 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.059 -10.542 -3.017 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.033 -7.703 -3.415 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.055 -8.551 -1.882 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.739 -10.773 -1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.203 -7.931 -4.867 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.542 -11.748 -2.246 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.007 -8.906 -5.378 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.830 -10.812 -4.064 1.00 0.00 H new ATOM 279 N CYS A 22 -7.335 -9.761 -2.439 1.00 0.00 N ATOM 280 CA CYS A 22 -8.633 -9.300 -1.959 1.00 0.00 C ATOM 281 C CYS A 22 -8.556 -8.891 -0.492 1.00 0.00 C ATOM 282 O CYS A 22 -9.383 -9.304 0.322 1.00 0.00 O ATOM 283 CB CYS A 22 -9.686 -10.393 -2.142 1.00 0.00 C ATOM 284 SG CYS A 22 -10.246 -10.600 -3.849 1.00 0.00 S ATOM 0 H CYS A 22 -7.170 -10.760 -2.315 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.921 -8.428 -2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.277 -11.339 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.547 -10.162 -1.514 1.00 0.00 H new ATOM 0 HG CYS A 22 -11.134 -11.548 -3.903 1.00 0.00 H new ATOM 290 N ASP A 23 -7.559 -8.079 -0.161 1.00 0.00 N ATOM 291 CA ASP A 23 -7.374 -7.614 1.209 1.00 0.00 C ATOM 292 C ASP A 23 -7.572 -6.104 1.303 1.00 0.00 C ATOM 293 O ASP A 23 -6.953 -5.340 0.562 1.00 0.00 O ATOM 294 CB ASP A 23 -5.980 -7.990 1.714 1.00 0.00 C ATOM 295 CG ASP A 23 -5.571 -9.390 1.298 1.00 0.00 C ATOM 296 OD1 ASP A 23 -5.449 -9.634 0.079 1.00 0.00 O ATOM 297 OD2 ASP A 23 -5.375 -10.241 2.191 1.00 0.00 O ATOM 0 H ASP A 23 -6.866 -7.729 -0.822 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.123 -8.100 1.835 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.253 -7.274 1.332 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.959 -7.916 2.801 1.00 0.00 H new ATOM 302 N ARG A 24 -8.439 -5.682 2.217 1.00 0.00 N ATOM 303 CA ARG A 24 -8.720 -4.264 2.405 1.00 0.00 C ATOM 304 C ARG A 24 -7.906 -3.697 3.565 1.00 0.00 C ATOM 305 O ARG A 24 -7.090 -2.795 3.379 1.00 0.00 O ATOM 306 CB ARG A 24 -10.213 -4.048 2.663 1.00 0.00 C ATOM 307 CG ARG A 24 -10.586 -2.594 2.899 1.00 0.00 C ATOM 308 CD ARG A 24 -10.808 -1.856 1.588 1.00 0.00 C ATOM 309 NE ARG A 24 -11.762 -0.759 1.732 1.00 0.00 N ATOM 310 CZ ARG A 24 -13.078 -0.933 1.785 1.00 0.00 C ATOM 311 NH1 ARG A 24 -13.593 -2.152 1.707 1.00 0.00 N ATOM 312 NH2 ARG A 24 -13.881 0.115 1.917 1.00 0.00 N ATOM 0 H ARG A 24 -8.959 -6.301 2.839 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.435 -3.739 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.779 -4.426 1.811 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.512 -4.636 3.530 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.491 -2.543 3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.796 -2.102 3.466 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.857 -1.464 1.227 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.171 -2.556 0.835 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.398 0.192 1.795 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.978 -2.960 1.606 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.604 -2.282 1.748 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.488 1.054 1.978 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.891 -0.019 1.958 1.00 0.00 H new ATOM 326 N GLN A 25 -8.134 -4.234 4.759 1.00 0.00 N ATOM 327 CA GLN A 25 -7.423 -3.780 5.948 1.00 0.00 C ATOM 328 C GLN A 25 -5.947 -4.160 5.878 1.00 0.00 C ATOM 329 O GLN A 25 -5.090 -3.470 6.430 1.00 0.00 O ATOM 330 CB GLN A 25 -8.056 -4.377 7.206 1.00 0.00 C ATOM 331 CG GLN A 25 -7.752 -5.854 7.398 1.00 0.00 C ATOM 332 CD GLN A 25 -8.785 -6.752 6.745 1.00 0.00 C ATOM 333 OE1 GLN A 25 -8.954 -6.739 5.525 1.00 0.00 O ATOM 334 NE2 GLN A 25 -9.483 -7.538 7.556 1.00 0.00 N ATOM 0 H GLN A 25 -8.805 -4.983 4.929 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.498 -2.694 5.993 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.702 -3.826 8.077 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -9.136 -4.240 7.159 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.769 -6.076 6.983 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.705 -6.076 8.464 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -9.310 -7.516 8.561 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -10.192 -8.164 7.174 1.00 0.00 H new ATOM 343 N LEU A 26 -5.658 -5.263 5.195 1.00 0.00 N ATOM 344 CA LEU A 26 -4.285 -5.736 5.052 1.00 0.00 C ATOM 345 C LEU A 26 -3.445 -4.738 4.263 1.00 0.00 C ATOM 346 O LEU A 26 -2.553 -4.091 4.812 1.00 0.00 O ATOM 347 CB LEU A 26 -4.265 -7.099 4.359 1.00 0.00 C ATOM 348 CG LEU A 26 -3.066 -7.995 4.674 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.780 -7.365 4.162 1.00 0.00 C ATOM 350 CD2 LEU A 26 -2.975 -8.256 6.171 1.00 0.00 C ATOM 0 H LEU A 26 -6.355 -5.846 4.732 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.855 -5.836 6.048 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.175 -7.635 4.630 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.299 -6.937 3.282 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.206 -8.949 4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.938 -8.016 4.395 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.846 -7.229 3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.633 -6.397 4.641 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.116 -8.895 6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.858 -7.310 6.699 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.885 -8.751 6.510 1.00 0.00 H new ATOM 362 N ASN A 27 -3.737 -4.617 2.972 1.00 0.00 N ATOM 363 CA ASN A 27 -3.009 -3.695 2.107 1.00 0.00 C ATOM 364 C ASN A 27 -2.598 -2.441 2.871 1.00 0.00 C ATOM 365 O ASN A 27 -1.410 -2.141 3.002 1.00 0.00 O ATOM 366 CB ASN A 27 -3.866 -3.312 0.899 1.00 0.00 C ATOM 367 CG ASN A 27 -4.173 -4.501 0.008 1.00 0.00 C ATOM 368 OD1 ASN A 27 -5.037 -4.292 -0.979 1.00 0.00 O flip ATOM 369 ND2 ASN A 27 -3.639 -5.593 0.204 1.00 0.00 N flip ATOM 0 H ASN A 27 -4.472 -5.145 2.502 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.107 -4.198 1.759 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.800 -2.870 1.245 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.349 -2.549 0.317 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.981 -5.708 0.975 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.855 -6.383 -0.404 1.00 0.00 H new ATOM 376 N LEU A 28 -3.587 -1.711 3.375 1.00 0.00 N ATOM 377 CA LEU A 28 -3.330 -0.489 4.128 1.00 0.00 C ATOM 378 C LEU A 28 -2.073 -0.629 4.982 1.00 0.00 C ATOM 379 O LEU A 28 -1.193 0.231 4.955 1.00 0.00 O ATOM 380 CB LEU A 28 -4.528 -0.151 5.016 1.00 0.00 C ATOM 381 CG LEU A 28 -5.600 0.739 4.387 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.904 0.634 5.162 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.127 2.185 4.330 1.00 0.00 C ATOM 0 H LEU A 28 -4.575 -1.945 3.276 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.175 0.321 3.415 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.997 -1.084 5.330 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.160 0.340 5.917 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.778 0.395 3.368 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.655 1.274 4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.252 -0.399 5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.742 0.951 6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.903 2.804 3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.920 2.540 5.340 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.219 2.247 3.730 1.00 0.00 H new ATOM 395 N ARG A 29 -1.996 -1.720 5.737 1.00 0.00 N ATOM 396 CA ARG A 29 -0.847 -1.974 6.597 1.00 0.00 C ATOM 397 C ARG A 29 0.454 -1.890 5.805 1.00 0.00 C ATOM 398 O ARG A 29 1.418 -1.256 6.238 1.00 0.00 O ATOM 399 CB ARG A 29 -0.969 -3.350 7.255 1.00 0.00 C ATOM 400 CG ARG A 29 -2.182 -3.486 8.161 1.00 0.00 C ATOM 401 CD ARG A 29 -1.857 -3.082 9.591 1.00 0.00 C ATOM 402 NE ARG A 29 -3.057 -2.733 10.347 1.00 0.00 N ATOM 403 CZ ARG A 29 -3.054 -2.469 11.649 1.00 0.00 C ATOM 404 NH1 ARG A 29 -1.920 -2.513 12.335 1.00 0.00 N ATOM 405 NH2 ARG A 29 -4.187 -2.159 12.267 1.00 0.00 N ATOM 0 H ARG A 29 -2.716 -2.442 5.770 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.830 -1.209 7.373 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.020 -4.112 6.477 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.068 -3.547 7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.993 -2.864 7.781 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.536 -4.517 8.144 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.339 -3.901 10.090 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.175 -2.232 9.581 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.946 -2.690 9.848 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.047 -2.750 11.863 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.920 -2.310 13.335 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.061 -2.123 11.742 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.184 -1.956 13.267 1.00 0.00 H new ATOM 419 N LEU A 30 0.476 -2.535 4.644 1.00 0.00 N ATOM 420 CA LEU A 30 1.659 -2.534 3.791 1.00 0.00 C ATOM 421 C LEU A 30 1.905 -1.149 3.201 1.00 0.00 C ATOM 422 O LEU A 30 3.039 -0.670 3.163 1.00 0.00 O ATOM 423 CB LEU A 30 1.502 -3.559 2.666 1.00 0.00 C ATOM 424 CG LEU A 30 1.825 -5.009 3.030 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.324 -5.954 1.949 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.322 -5.185 3.242 1.00 0.00 C ATOM 0 H LEU A 30 -0.312 -3.065 4.272 1.00 0.00 H new ATOM 0 HA LEU A 30 2.518 -2.805 4.404 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.475 -3.516 2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.145 -3.261 1.838 1.00 0.00 H new ATOM 0 HG LEU A 30 1.315 -5.252 3.962 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.562 -6.981 2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.244 -5.848 1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.806 -5.711 1.002 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.533 -6.223 3.500 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.852 -4.924 2.326 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.654 -4.535 4.052 1.00 0.00 H new ATOM 438 N LEU A 31 0.835 -0.509 2.743 1.00 0.00 N ATOM 439 CA LEU A 31 0.933 0.824 2.156 1.00 0.00 C ATOM 440 C LEU A 31 1.459 1.829 3.175 1.00 0.00 C ATOM 441 O LEU A 31 2.537 2.399 3.003 1.00 0.00 O ATOM 442 CB LEU A 31 -0.433 1.275 1.635 1.00 0.00 C ATOM 443 CG LEU A 31 -1.115 0.335 0.640 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.521 0.821 0.326 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.292 0.219 -0.634 1.00 0.00 C ATOM 0 H LEU A 31 -0.111 -0.891 2.766 1.00 0.00 H new ATOM 0 HA LEU A 31 1.635 0.778 1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.097 1.413 2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.315 2.250 1.162 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.187 -0.654 1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.991 0.140 -0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.109 0.852 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.472 1.820 -0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.792 -0.454 -1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.188 1.203 -1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.695 -0.176 -0.395 1.00 0.00 H new ATOM 457 N LYS A 32 0.691 2.043 4.239 1.00 0.00 N ATOM 458 CA LYS A 32 1.080 2.977 5.289 1.00 0.00 C ATOM 459 C LYS A 32 2.484 2.669 5.799 1.00 0.00 C ATOM 460 O LYS A 32 3.120 3.504 6.442 1.00 0.00 O ATOM 461 CB LYS A 32 0.081 2.920 6.446 1.00 0.00 C ATOM 462 CG LYS A 32 -1.313 3.394 6.071 1.00 0.00 C ATOM 463 CD LYS A 32 -2.138 3.727 7.303 1.00 0.00 C ATOM 464 CE LYS A 32 -3.417 4.463 6.934 1.00 0.00 C ATOM 465 NZ LYS A 32 -4.087 5.045 8.130 1.00 0.00 N ATOM 0 H LYS A 32 -0.205 1.582 4.396 1.00 0.00 H new ATOM 0 HA LYS A 32 1.079 3.981 4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.021 1.895 6.813 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.454 3.531 7.268 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.240 4.274 5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.818 2.621 5.492 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.386 2.809 7.835 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.547 4.340 7.983 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.187 5.257 6.224 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.100 3.776 6.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.954 5.538 7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.330 4.284 8.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.445 5.720 8.593 1.00 0.00 H new ATOM 479 N LYS A 33 2.963 1.464 5.507 1.00 0.00 N ATOM 480 CA LYS A 33 4.293 1.046 5.933 1.00 0.00 C ATOM 481 C LYS A 33 5.314 1.259 4.820 1.00 0.00 C ATOM 482 O LYS A 33 6.480 1.556 5.082 1.00 0.00 O ATOM 483 CB LYS A 33 4.278 -0.427 6.350 1.00 0.00 C ATOM 484 CG LYS A 33 5.651 -0.976 6.694 1.00 0.00 C ATOM 485 CD LYS A 33 6.340 -1.561 5.473 1.00 0.00 C ATOM 486 CE LYS A 33 7.694 -2.156 5.828 1.00 0.00 C ATOM 487 NZ LYS A 33 8.787 -1.149 5.723 1.00 0.00 N ATOM 0 H LYS A 33 2.449 0.760 4.977 1.00 0.00 H new ATOM 0 HA LYS A 33 4.581 1.657 6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.622 -0.545 7.213 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.851 -1.020 5.542 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.267 -0.181 7.114 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.555 -1.744 7.461 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.708 -2.331 5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.469 -0.784 4.720 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.662 -2.553 6.843 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.908 -2.994 5.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.694 -1.593 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.835 -0.789 4.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.597 -0.361 6.374 1.00 0.00 H new ATOM 501 N HIS A 34 4.868 1.108 3.577 1.00 0.00 N ATOM 502 CA HIS A 34 5.743 1.287 2.424 1.00 0.00 C ATOM 503 C HIS A 34 5.475 2.625 1.741 1.00 0.00 C ATOM 504 O HIS A 34 5.593 2.745 0.523 1.00 0.00 O ATOM 505 CB HIS A 34 5.547 0.144 1.427 1.00 0.00 C ATOM 506 CG HIS A 34 5.987 -1.189 1.949 1.00 0.00 C ATOM 507 ND1 HIS A 34 5.299 -2.342 2.125 1.00 0.00 N flip ATOM 508 CD2 HIS A 34 7.276 -1.446 2.364 1.00 0.00 C flip ATOM 509 CE1 HIS A 34 6.177 -3.265 2.636 1.00 0.00 C flip ATOM 510 NE2 HIS A 34 7.363 -2.700 2.771 1.00 0.00 N flip ATOM 0 H HIS A 34 3.906 0.862 3.343 1.00 0.00 H new ATOM 0 HA HIS A 34 6.774 1.279 2.777 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.493 0.088 1.154 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.101 0.369 0.516 1.00 0.00 H new ATOM 0 HD1 HIS A 34 4.312 -2.496 1.917 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.088 -0.734 2.358 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.937 -4.288 2.887 1.00 0.00 H new ATOM 519 N ASN A 35 5.113 3.627 2.536 1.00 0.00 N ATOM 520 CA ASN A 35 4.828 4.956 2.008 1.00 0.00 C ATOM 521 C ASN A 35 3.978 4.868 0.744 1.00 0.00 C ATOM 522 O ASN A 35 4.136 5.667 -0.180 1.00 0.00 O ATOM 523 CB ASN A 35 6.131 5.700 1.709 1.00 0.00 C ATOM 524 CG ASN A 35 6.733 6.334 2.948 1.00 0.00 C ATOM 525 OD1 ASN A 35 6.596 7.536 3.172 1.00 0.00 O ATOM 526 ND2 ASN A 35 7.403 5.525 3.760 1.00 0.00 N ATOM 0 H ASN A 35 5.010 3.544 3.547 1.00 0.00 H new ATOM 0 HA ASN A 35 4.268 5.507 2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.850 5.007 1.273 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.942 6.473 0.964 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.830 5.894 4.610 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.491 4.534 3.534 1.00 0.00 H new ATOM 533 N TYR A 36 3.076 3.893 0.711 1.00 0.00 N ATOM 534 CA TYR A 36 2.202 3.699 -0.440 1.00 0.00 C ATOM 535 C TYR A 36 3.007 3.310 -1.676 1.00 0.00 C ATOM 536 O TYR A 36 2.871 3.918 -2.737 1.00 0.00 O ATOM 537 CB TYR A 36 1.402 4.973 -0.719 1.00 0.00 C ATOM 538 CG TYR A 36 0.560 5.428 0.451 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.737 4.960 0.623 1.00 0.00 C ATOM 540 CD2 TYR A 36 1.062 6.324 1.386 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.510 5.374 1.690 1.00 0.00 C ATOM 542 CE2 TYR A 36 0.297 6.742 2.458 1.00 0.00 C ATOM 543 CZ TYR A 36 -0.989 6.265 2.605 1.00 0.00 C ATOM 544 OH TYR A 36 -1.755 6.678 3.670 1.00 0.00 O ATOM 0 H TYR A 36 2.931 3.225 1.468 1.00 0.00 H new ATOM 0 HA TYR A 36 1.512 2.888 -0.208 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.091 5.772 -0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.753 4.804 -1.578 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.148 4.260 -0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.068 6.701 1.273 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.517 5.002 1.807 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.704 7.438 3.177 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.240 7.304 4.220 1.00 0.00 H new ATOM 554 N ASN A 37 3.847 2.290 -1.530 1.00 0.00 N ATOM 555 CA ASN A 37 4.675 1.818 -2.634 1.00 0.00 C ATOM 556 C ASN A 37 4.186 0.464 -3.140 1.00 0.00 C ATOM 557 O ASN A 37 4.607 -0.583 -2.648 1.00 0.00 O ATOM 558 CB ASN A 37 6.136 1.712 -2.194 1.00 0.00 C ATOM 559 CG ASN A 37 6.889 3.017 -2.370 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.677 3.742 -3.342 1.00 0.00 O ATOM 561 ND2 ASN A 37 7.774 3.322 -1.428 1.00 0.00 N ATOM 0 H ASN A 37 3.972 1.775 -0.659 1.00 0.00 H new ATOM 0 HA ASN A 37 4.599 2.540 -3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.176 1.411 -1.147 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.630 0.930 -2.770 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.310 4.187 -1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.917 2.691 -0.639 1.00 0.00 H new ATOM 568 N ILE A 38 3.296 0.494 -4.126 1.00 0.00 N ATOM 569 CA ILE A 38 2.751 -0.730 -4.700 1.00 0.00 C ATOM 570 C ILE A 38 3.836 -1.788 -4.870 1.00 0.00 C ATOM 571 O ILE A 38 3.565 -2.988 -4.805 1.00 0.00 O ATOM 572 CB ILE A 38 2.089 -0.466 -6.066 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.497 -1.759 -6.629 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.099 0.127 -7.037 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.285 -2.249 -5.868 1.00 0.00 C ATOM 0 H ILE A 38 2.937 1.352 -4.544 1.00 0.00 H new ATOM 0 HA ILE A 38 1.996 -1.095 -4.004 1.00 0.00 H new ATOM 0 HB ILE A 38 1.280 0.252 -5.929 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.222 -1.599 -7.671 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.262 -2.535 -6.617 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.617 0.308 -7.998 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.478 1.068 -6.638 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.926 -0.570 -7.172 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.082 -3.169 -6.322 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.560 -2.441 -4.831 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.497 -1.491 -5.902 1.00 0.00 H new ATOM 587 N LEU A 39 5.067 -1.336 -5.087 1.00 0.00 N ATOM 588 CA LEU A 39 6.195 -2.244 -5.264 1.00 0.00 C ATOM 589 C LEU A 39 6.417 -3.087 -4.013 1.00 0.00 C ATOM 590 O LEU A 39 6.119 -4.281 -3.997 1.00 0.00 O ATOM 591 CB LEU A 39 7.463 -1.454 -5.592 1.00 0.00 C ATOM 592 CG LEU A 39 7.452 -0.686 -6.915 1.00 0.00 C ATOM 593 CD1 LEU A 39 8.855 -0.604 -7.496 1.00 0.00 C ATOM 594 CD2 LEU A 39 6.500 -1.341 -7.904 1.00 0.00 C ATOM 0 H LEU A 39 5.309 -0.347 -5.145 1.00 0.00 H new ATOM 0 HA LEU A 39 5.965 -2.913 -6.094 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.644 -0.745 -4.785 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.305 -2.146 -5.603 1.00 0.00 H new ATOM 0 HG LEU A 39 7.101 0.328 -6.722 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.828 -0.054 -8.437 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.510 -0.089 -6.794 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.234 -1.610 -7.675 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.505 -0.781 -8.839 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.820 -2.366 -8.093 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.492 -1.346 -7.490 1.00 0.00 H new ATOM 606 N GLN A 40 6.941 -2.457 -2.966 1.00 0.00 N ATOM 607 CA GLN A 40 7.201 -3.150 -1.710 1.00 0.00 C ATOM 608 C GLN A 40 5.979 -3.946 -1.264 1.00 0.00 C ATOM 609 O GLN A 40 6.076 -5.135 -0.961 1.00 0.00 O ATOM 610 CB GLN A 40 7.597 -2.149 -0.623 1.00 0.00 C ATOM 611 CG GLN A 40 9.025 -1.644 -0.753 1.00 0.00 C ATOM 612 CD GLN A 40 10.053 -2.744 -0.576 1.00 0.00 C ATOM 613 OE1 GLN A 40 9.972 -3.539 0.361 1.00 0.00 O ATOM 614 NE2 GLN A 40 11.027 -2.796 -1.477 1.00 0.00 N ATOM 0 H GLN A 40 7.193 -1.469 -2.963 1.00 0.00 H new ATOM 0 HA GLN A 40 8.025 -3.845 -1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.915 -1.299 -0.657 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.473 -2.618 0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.156 -1.184 -1.733 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.200 -0.866 -0.010 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.055 -2.117 -2.237 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.747 -3.515 -1.409 1.00 0.00 H new ATOM 623 N VAL A 41 4.828 -3.282 -1.225 1.00 0.00 N ATOM 624 CA VAL A 41 3.586 -3.927 -0.817 1.00 0.00 C ATOM 625 C VAL A 41 3.421 -5.281 -1.498 1.00 0.00 C ATOM 626 O VAL A 41 2.968 -6.246 -0.882 1.00 0.00 O ATOM 627 CB VAL A 41 2.364 -3.048 -1.142 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.077 -3.757 -0.748 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.476 -1.701 -0.444 1.00 0.00 C ATOM 0 H VAL A 41 4.730 -2.297 -1.471 1.00 0.00 H new ATOM 0 HA VAL A 41 3.643 -4.071 0.262 1.00 0.00 H new ATOM 0 HB VAL A 41 2.340 -2.873 -2.218 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.224 -3.121 -0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.995 -4.694 -1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.089 -3.964 0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.604 -1.093 -0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.526 -1.853 0.634 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.378 -1.191 -0.781 1.00 0.00 H new ATOM 639 N VAL A 42 3.791 -5.345 -2.772 1.00 0.00 N ATOM 640 CA VAL A 42 3.686 -6.582 -3.538 1.00 0.00 C ATOM 641 C VAL A 42 4.815 -7.544 -3.186 1.00 0.00 C ATOM 642 O VAL A 42 4.573 -8.676 -2.765 1.00 0.00 O ATOM 643 CB VAL A 42 3.713 -6.308 -5.053 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.806 -7.613 -5.830 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.484 -5.515 -5.473 1.00 0.00 C ATOM 0 H VAL A 42 4.166 -4.555 -3.297 1.00 0.00 H new ATOM 0 HA VAL A 42 2.731 -7.036 -3.276 1.00 0.00 H new ATOM 0 HB VAL A 42 4.597 -5.713 -5.281 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.824 -7.400 -6.899 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.719 -8.139 -5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.942 -8.236 -5.599 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.520 -5.330 -6.547 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.585 -6.082 -5.232 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.466 -4.563 -4.942 1.00 0.00 H new ATOM 655 N THR A 43 6.051 -7.087 -3.361 1.00 0.00 N ATOM 656 CA THR A 43 7.218 -7.907 -3.063 1.00 0.00 C ATOM 657 C THR A 43 6.970 -8.798 -1.852 1.00 0.00 C ATOM 658 O THR A 43 7.264 -9.993 -1.879 1.00 0.00 O ATOM 659 CB THR A 43 8.463 -7.037 -2.800 1.00 0.00 C ATOM 660 OG1 THR A 43 8.778 -6.267 -3.965 1.00 0.00 O ATOM 661 CG2 THR A 43 9.655 -7.901 -2.418 1.00 0.00 C ATOM 0 H THR A 43 6.269 -6.153 -3.708 1.00 0.00 H new ATOM 0 HA THR A 43 7.397 -8.531 -3.938 1.00 0.00 H new ATOM 0 HB THR A 43 8.241 -6.365 -1.971 1.00 0.00 H new ATOM 0 HG1 THR A 43 9.569 -5.716 -3.789 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.522 -7.266 -2.237 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.422 -8.463 -1.514 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.876 -8.595 -3.229 1.00 0.00 H new ATOM 669 N GLU A 44 6.425 -8.210 -0.792 1.00 0.00 N ATOM 670 CA GLU A 44 6.137 -8.953 0.430 1.00 0.00 C ATOM 671 C GLU A 44 5.002 -9.948 0.206 1.00 0.00 C ATOM 672 O GLU A 44 5.197 -11.161 0.297 1.00 0.00 O ATOM 673 CB GLU A 44 5.772 -7.992 1.564 1.00 0.00 C ATOM 674 CG GLU A 44 5.455 -8.691 2.875 1.00 0.00 C ATOM 675 CD GLU A 44 5.743 -7.822 4.084 1.00 0.00 C ATOM 676 OE1 GLU A 44 6.889 -7.340 4.207 1.00 0.00 O ATOM 677 OE2 GLU A 44 4.824 -7.624 4.905 1.00 0.00 O ATOM 0 H GLU A 44 6.174 -7.222 -0.754 1.00 0.00 H new ATOM 0 HA GLU A 44 7.033 -9.507 0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.598 -7.299 1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.910 -7.397 1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.404 -8.981 2.883 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.040 -9.608 2.944 1.00 0.00 H new ATOM 684 N LEU A 45 3.816 -9.427 -0.086 1.00 0.00 N ATOM 685 CA LEU A 45 2.647 -10.268 -0.322 1.00 0.00 C ATOM 686 C LEU A 45 3.029 -11.524 -1.100 1.00 0.00 C ATOM 687 O LEU A 45 2.519 -12.612 -0.831 1.00 0.00 O ATOM 688 CB LEU A 45 1.578 -9.486 -1.086 1.00 0.00 C ATOM 689 CG LEU A 45 0.945 -8.310 -0.342 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.407 -7.283 -1.325 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.161 -8.797 0.583 1.00 0.00 C ATOM 0 H LEU A 45 3.638 -8.426 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 45 2.245 -10.570 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.021 -9.110 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.786 -10.178 -1.372 1.00 0.00 H new ATOM 0 HG LEU A 45 1.715 -7.833 0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.040 -6.454 -0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.223 -6.911 -1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.348 -7.747 -1.959 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.600 -7.946 1.104 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.930 -9.300 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.254 -9.494 1.311 1.00 0.00 H new ATOM 703 N LEU A 46 3.930 -11.365 -2.063 1.00 0.00 N ATOM 704 CA LEU A 46 4.383 -12.487 -2.879 1.00 0.00 C ATOM 705 C LEU A 46 5.354 -13.369 -2.101 1.00 0.00 C ATOM 706 O LEU A 46 5.304 -14.595 -2.194 1.00 0.00 O ATOM 707 CB LEU A 46 5.050 -11.976 -4.157 1.00 0.00 C ATOM 708 CG LEU A 46 4.132 -11.277 -5.160 1.00 0.00 C ATOM 709 CD1 LEU A 46 4.940 -10.706 -6.315 1.00 0.00 C ATOM 710 CD2 LEU A 46 3.071 -12.240 -5.674 1.00 0.00 C ATOM 0 H LEU A 46 4.361 -10.471 -2.298 1.00 0.00 H new ATOM 0 HA LEU A 46 3.512 -13.086 -3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.843 -11.283 -3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.526 -12.820 -4.657 1.00 0.00 H new ATOM 0 HG LEU A 46 3.631 -10.453 -4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.270 -10.212 -7.019 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.661 -9.983 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.469 -11.512 -6.823 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.427 -11.725 -6.387 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.554 -13.085 -6.166 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.472 -12.601 -4.838 1.00 0.00 H new ATOM 722 N GLN A 47 6.236 -12.735 -1.334 1.00 0.00 N ATOM 723 CA GLN A 47 7.218 -13.463 -0.540 1.00 0.00 C ATOM 724 C GLN A 47 6.534 -14.321 0.519 1.00 0.00 C ATOM 725 O GLN A 47 6.869 -15.493 0.695 1.00 0.00 O ATOM 726 CB GLN A 47 8.190 -12.488 0.127 1.00 0.00 C ATOM 727 CG GLN A 47 9.394 -12.144 -0.734 1.00 0.00 C ATOM 728 CD GLN A 47 10.159 -10.942 -0.216 1.00 0.00 C ATOM 729 OE1 GLN A 47 9.606 -10.098 0.491 1.00 0.00 O ATOM 730 NE2 GLN A 47 11.437 -10.857 -0.565 1.00 0.00 N ATOM 0 H GLN A 47 6.290 -11.720 -1.246 1.00 0.00 H new ATOM 0 HA GLN A 47 7.774 -14.119 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.657 -11.570 0.375 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.537 -12.919 1.066 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.062 -13.004 -0.777 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.062 -11.947 -1.753 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.854 -11.579 -1.152 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.002 -10.070 -0.246 1.00 0.00 H new