USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 273 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 35 THR OG1 : rot 180:sc= 0.00228 USER MOD Set 1.2: A 38 GLN : amide:sc= -0.0126 K(o=-0.01,f=0.88) USER MOD Set 2.1: A 11 GLN : amide:sc= -3.14 K(o=-11,f=-5.1) USER MOD Set 2.2: A 12 GLN : amide:sc= -1.09 K(o=-11,f=-5.1) USER MOD Set 2.3: A 15 GLN : amide:sc= -0.676 K(o=-11,f=-7.6!) USER MOD Set 2.4: A 36 MET CE :methyl 178:sc= -5.93! (180deg=-4.91!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 14 GLN : amide:sc= -0.419 X(o=-0.42,f=-0.12) USER MOD Single : A 17 MET CE :methyl 169:sc= -2.31! (180deg=-2.64!) USER MOD Single : A 19 MET CE :methyl -167:sc= 0 (180deg=-0.0988) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0427 USER MOD Single : A 25 HIS : no HD1:sc= -9.68! C(o=-9.7!,f=-9.4!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.538 X(o=-0.54,f=-0.056) USER MOD Single : A 33 THR OG1 : rot -95:sc= -0.824 USER MOD Single : A 34 SER OG : rot 24:sc= 0.00363 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 42 TYR OH : rot 180:sc= -1.22 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -2.711 2.165 -8.574 1.00 0.00 N ATOM 97 CA GLN A 10 -2.277 0.827 -8.941 1.00 0.00 C ATOM 98 C GLN A 10 -0.778 0.666 -8.680 1.00 0.00 C ATOM 99 O GLN A 10 -0.343 -0.356 -8.151 1.00 0.00 O ATOM 100 CB GLN A 10 -2.616 0.522 -10.401 1.00 0.00 C ATOM 101 CG GLN A 10 -4.076 0.087 -10.545 1.00 0.00 C ATOM 102 CD GLN A 10 -4.430 -0.166 -12.012 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.575 -0.247 -12.879 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.735 -0.286 -12.241 1.00 0.00 N ATOM 0 HA GLN A 10 -2.813 0.109 -8.321 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.434 1.406 -11.013 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.960 -0.264 -10.774 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.248 -0.819 -9.964 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.731 0.857 -10.137 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.398 -0.208 -11.469 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.073 -0.456 -13.188 1.00 0.00 H new ATOM 113 N GLN A 11 -0.030 1.690 -9.064 1.00 0.00 N ATOM 114 CA GLN A 11 1.411 1.674 -8.879 1.00 0.00 C ATOM 115 C GLN A 11 1.767 1.033 -7.536 1.00 0.00 C ATOM 116 O GLN A 11 2.278 -0.085 -7.494 1.00 0.00 O ATOM 117 CB GLN A 11 1.993 3.085 -8.985 1.00 0.00 C ATOM 118 CG GLN A 11 3.394 3.057 -9.600 1.00 0.00 C ATOM 119 CD GLN A 11 4.444 3.532 -8.594 1.00 0.00 C ATOM 120 OE1 GLN A 11 5.150 4.504 -8.807 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.507 2.795 -7.488 1.00 0.00 N ATOM 0 H GLN A 11 -0.395 2.536 -9.502 1.00 0.00 H new ATOM 0 HA GLN A 11 1.853 1.074 -9.674 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.337 3.708 -9.594 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.036 3.540 -7.995 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.631 2.045 -9.928 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.419 3.693 -10.485 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.886 1.994 -7.373 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.176 3.031 -6.755 1.00 0.00 H new ATOM 130 N GLN A 12 1.483 1.769 -6.472 1.00 0.00 N ATOM 131 CA GLN A 12 1.766 1.286 -5.131 1.00 0.00 C ATOM 132 C GLN A 12 1.147 -0.097 -4.923 1.00 0.00 C ATOM 133 O GLN A 12 1.826 -1.026 -4.489 1.00 0.00 O ATOM 134 CB GLN A 12 1.267 2.275 -4.076 1.00 0.00 C ATOM 135 CG GLN A 12 2.200 3.483 -3.971 1.00 0.00 C ATOM 136 CD GLN A 12 1.634 4.681 -4.736 1.00 0.00 C ATOM 137 OE1 GLN A 12 0.799 5.424 -4.247 1.00 0.00 O ATOM 138 NE2 GLN A 12 2.133 4.825 -5.961 1.00 0.00 N ATOM 0 H GLN A 12 1.060 2.696 -6.511 1.00 0.00 H new ATOM 0 HA GLN A 12 2.847 1.199 -5.018 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.262 2.609 -4.332 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.201 1.777 -3.109 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.340 3.749 -2.923 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.182 3.224 -4.368 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.830 4.166 -6.308 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.818 5.594 -6.553 1.00 0.00 H new ATOM 147 N LEU A 13 -0.136 -0.190 -5.242 1.00 0.00 N ATOM 148 CA LEU A 13 -0.854 -1.445 -5.095 1.00 0.00 C ATOM 149 C LEU A 13 -0.020 -2.578 -5.696 1.00 0.00 C ATOM 150 O LEU A 13 0.463 -3.448 -4.973 1.00 0.00 O ATOM 151 CB LEU A 13 -2.258 -1.331 -5.693 1.00 0.00 C ATOM 152 CG LEU A 13 -2.999 -2.650 -5.920 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.861 -3.011 -4.709 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.817 -2.604 -7.212 1.00 0.00 C ATOM 0 H LEU A 13 -0.696 0.583 -5.601 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.999 -1.680 -4.041 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.862 -0.706 -5.035 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.184 -0.810 -6.647 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.259 -3.442 -6.035 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.377 -3.953 -4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.227 -3.114 -3.829 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.595 -2.224 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.334 -3.554 -7.350 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.549 -1.798 -7.151 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.152 -2.427 -8.057 1.00 0.00 H new ATOM 166 N GLN A 14 0.123 -2.532 -7.012 1.00 0.00 N ATOM 167 CA GLN A 14 0.890 -3.544 -7.718 1.00 0.00 C ATOM 168 C GLN A 14 2.290 -3.666 -7.113 1.00 0.00 C ATOM 169 O GLN A 14 2.759 -4.771 -6.842 1.00 0.00 O ATOM 170 CB GLN A 14 0.965 -3.231 -9.214 1.00 0.00 C ATOM 171 CG GLN A 14 0.420 -4.395 -10.045 1.00 0.00 C ATOM 172 CD GLN A 14 1.273 -5.651 -9.855 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.331 -5.808 -10.442 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.755 -6.533 -9.005 1.00 0.00 N ATOM 0 H GLN A 14 -0.280 -1.809 -7.608 1.00 0.00 H new ATOM 0 HA GLN A 14 0.382 -4.502 -7.606 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.395 -2.327 -9.429 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.999 -3.031 -9.496 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.610 -4.603 -9.755 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.404 -4.118 -11.099 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.136 -6.338 -8.548 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.248 -7.404 -8.810 1.00 0.00 H new ATOM 183 N GLN A 15 2.919 -2.517 -6.919 1.00 0.00 N ATOM 184 CA GLN A 15 4.256 -2.481 -6.352 1.00 0.00 C ATOM 185 C GLN A 15 4.344 -3.413 -5.141 1.00 0.00 C ATOM 186 O GLN A 15 5.190 -4.304 -5.099 1.00 0.00 O ATOM 187 CB GLN A 15 4.654 -1.053 -5.974 1.00 0.00 C ATOM 188 CG GLN A 15 5.547 -0.430 -7.050 1.00 0.00 C ATOM 189 CD GLN A 15 7.019 -0.481 -6.637 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.381 -0.998 -5.593 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.846 0.083 -7.513 1.00 0.00 N ATOM 0 H GLN A 15 2.527 -1.603 -7.145 1.00 0.00 H new ATOM 0 HA GLN A 15 4.959 -2.831 -7.108 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.759 -0.445 -5.842 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.179 -1.059 -5.019 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.411 -0.961 -7.992 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.249 0.604 -7.221 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.477 0.498 -8.368 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.849 0.100 -7.329 1.00 0.00 H new ATOM 200 N LEU A 16 3.457 -3.174 -4.186 1.00 0.00 N ATOM 201 CA LEU A 16 3.423 -3.981 -2.978 1.00 0.00 C ATOM 202 C LEU A 16 2.969 -5.399 -3.329 1.00 0.00 C ATOM 203 O LEU A 16 3.676 -6.367 -3.053 1.00 0.00 O ATOM 204 CB LEU A 16 2.563 -3.307 -1.907 1.00 0.00 C ATOM 205 CG LEU A 16 2.859 -1.830 -1.641 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.727 -1.178 -0.844 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.215 -1.658 -0.954 1.00 0.00 C ATOM 0 H LEU A 16 2.757 -2.433 -4.224 1.00 0.00 H new ATOM 0 HA LEU A 16 4.421 -4.063 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.517 -3.401 -2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.685 -3.856 -0.973 1.00 0.00 H new ATOM 0 HG LEU A 16 2.915 -1.315 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.963 -0.128 -0.669 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.796 -1.252 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.614 -1.689 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.401 -0.599 -0.776 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.211 -2.190 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.000 -2.062 -1.593 1.00 0.00 H new ATOM 219 N MET A 17 1.792 -5.477 -3.932 1.00 0.00 N ATOM 220 CA MET A 17 1.235 -6.760 -4.324 1.00 0.00 C ATOM 221 C MET A 17 2.309 -7.659 -4.939 1.00 0.00 C ATOM 222 O MET A 17 2.252 -8.881 -4.806 1.00 0.00 O ATOM 223 CB MET A 17 0.110 -6.541 -5.338 1.00 0.00 C ATOM 224 CG MET A 17 -1.189 -6.137 -4.638 1.00 0.00 C ATOM 225 SD MET A 17 -2.366 -7.477 -4.717 1.00 0.00 S ATOM 226 CE MET A 17 -3.207 -7.062 -6.236 1.00 0.00 C ATOM 0 H MET A 17 1.208 -4.672 -4.159 1.00 0.00 H new ATOM 0 HA MET A 17 0.842 -7.251 -3.434 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.401 -5.766 -6.047 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.051 -7.454 -5.911 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.987 -5.880 -3.598 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.605 -5.248 -5.111 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.841 -7.895 -6.540 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.822 -6.176 -6.081 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.472 -6.861 -7.016 1.00 0.00 H new ATOM 236 N ASP A 18 3.264 -7.020 -5.598 1.00 0.00 N ATOM 237 CA ASP A 18 4.350 -7.747 -6.234 1.00 0.00 C ATOM 238 C ASP A 18 5.217 -8.404 -5.158 1.00 0.00 C ATOM 239 O ASP A 18 5.552 -9.583 -5.260 1.00 0.00 O ATOM 240 CB ASP A 18 5.239 -6.807 -7.050 1.00 0.00 C ATOM 241 CG ASP A 18 5.612 -7.316 -8.443 1.00 0.00 C ATOM 242 OD1 ASP A 18 4.928 -8.254 -8.907 1.00 0.00 O ATOM 243 OD2 ASP A 18 6.573 -6.756 -9.014 1.00 0.00 O ATOM 0 H ASP A 18 3.309 -6.007 -5.706 1.00 0.00 H new ATOM 0 HA ASP A 18 3.913 -8.494 -6.896 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.730 -5.849 -7.154 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.156 -6.621 -6.490 1.00 0.00 H new ATOM 248 N MET A 19 5.556 -7.611 -4.152 1.00 0.00 N ATOM 249 CA MET A 19 6.378 -8.100 -3.058 1.00 0.00 C ATOM 250 C MET A 19 5.845 -9.432 -2.525 1.00 0.00 C ATOM 251 O MET A 19 6.601 -10.232 -1.977 1.00 0.00 O ATOM 252 CB MET A 19 6.393 -7.068 -1.929 1.00 0.00 C ATOM 253 CG MET A 19 7.235 -5.849 -2.312 1.00 0.00 C ATOM 254 SD MET A 19 8.519 -5.589 -1.100 1.00 0.00 S ATOM 255 CE MET A 19 7.529 -5.097 0.301 1.00 0.00 C ATOM 0 H MET A 19 5.276 -6.633 -4.072 1.00 0.00 H new ATOM 0 HA MET A 19 7.390 -8.258 -3.431 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.374 -6.754 -1.705 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.794 -7.521 -1.022 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.678 -5.997 -3.297 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.601 -4.965 -2.378 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.174 -4.676 1.072 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.802 -4.348 -0.012 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.006 -5.966 0.700 1.00 0.00 H new ATOM 265 N GLY A 20 4.547 -9.628 -2.705 1.00 0.00 N ATOM 266 CA GLY A 20 3.905 -10.849 -2.249 1.00 0.00 C ATOM 267 C GLY A 20 2.899 -10.556 -1.133 1.00 0.00 C ATOM 268 O GLY A 20 3.106 -10.952 0.013 1.00 0.00 O ATOM 0 H GLY A 20 3.923 -8.962 -3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.397 -11.331 -3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.660 -11.548 -1.889 1.00 0.00 H new ATOM 272 N PHE A 21 1.833 -9.864 -1.508 1.00 0.00 N ATOM 273 CA PHE A 21 0.795 -9.513 -0.553 1.00 0.00 C ATOM 274 C PHE A 21 -0.595 -9.783 -1.132 1.00 0.00 C ATOM 275 O PHE A 21 -0.721 -10.337 -2.222 1.00 0.00 O ATOM 276 CB PHE A 21 0.935 -8.016 -0.270 1.00 0.00 C ATOM 277 CG PHE A 21 2.065 -7.670 0.701 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.251 -8.417 1.823 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.884 -6.615 0.444 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.300 -8.095 2.724 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.933 -6.293 1.345 1.00 0.00 C ATOM 282 CZ PHE A 21 4.119 -7.040 2.466 1.00 0.00 C ATOM 0 H PHE A 21 1.666 -9.537 -2.460 1.00 0.00 H new ATOM 0 HA PHE A 21 0.905 -10.110 0.353 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.105 -7.493 -1.211 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.006 -7.644 0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.601 -9.255 2.028 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.736 -6.022 -0.446 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.448 -8.688 3.615 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.583 -5.455 1.140 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.917 -6.796 3.151 1.00 0.00 H new ATOM 292 N THR A 22 -1.605 -9.378 -0.375 1.00 0.00 N ATOM 293 CA THR A 22 -2.981 -9.569 -0.798 1.00 0.00 C ATOM 294 C THR A 22 -3.611 -8.230 -1.186 1.00 0.00 C ATOM 295 O THR A 22 -3.518 -7.257 -0.439 1.00 0.00 O ATOM 296 CB THR A 22 -3.727 -10.287 0.328 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.917 -9.279 1.317 1.00 0.00 O ATOM 298 CG2 THR A 22 -2.861 -11.337 1.028 1.00 0.00 C ATOM 0 H THR A 22 -1.497 -8.918 0.529 1.00 0.00 H new ATOM 0 HA THR A 22 -3.037 -10.190 -1.692 1.00 0.00 H new ATOM 0 HB THR A 22 -4.621 -10.764 -0.075 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.396 -9.659 2.083 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.438 -11.817 1.818 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.543 -12.088 0.304 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.984 -10.856 1.460 1.00 0.00 H new ATOM 306 N ARG A 23 -4.236 -8.223 -2.354 1.00 0.00 N ATOM 307 CA ARG A 23 -4.881 -7.019 -2.850 1.00 0.00 C ATOM 308 C ARG A 23 -5.779 -6.413 -1.770 1.00 0.00 C ATOM 309 O ARG A 23 -5.876 -5.193 -1.650 1.00 0.00 O ATOM 310 CB ARG A 23 -5.721 -7.316 -4.094 1.00 0.00 C ATOM 311 CG ARG A 23 -6.358 -6.039 -4.644 1.00 0.00 C ATOM 312 CD ARG A 23 -6.660 -6.175 -6.138 1.00 0.00 C ATOM 313 NE ARG A 23 -6.918 -4.842 -6.726 1.00 0.00 N ATOM 314 CZ ARG A 23 -7.298 -4.641 -7.995 1.00 0.00 C ATOM 315 NH1 ARG A 23 -7.466 -5.686 -8.817 1.00 0.00 N ATOM 316 NH2 ARG A 23 -7.511 -3.396 -8.442 1.00 0.00 N ATOM 0 H ARG A 23 -4.310 -9.032 -2.971 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.097 -6.310 -3.115 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.094 -7.773 -4.860 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.500 -8.038 -3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.279 -5.825 -4.101 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.688 -5.195 -4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.820 -6.649 -6.645 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.526 -6.820 -6.285 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.799 -4.025 -6.128 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.305 -6.634 -8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.755 -5.534 -9.783 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.384 -2.601 -7.816 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.800 -3.244 -9.408 1.00 0.00 H new ATOM 330 N GLU A 24 -6.413 -7.295 -1.010 1.00 0.00 N ATOM 331 CA GLU A 24 -7.300 -6.862 0.056 1.00 0.00 C ATOM 332 C GLU A 24 -6.588 -5.858 0.964 1.00 0.00 C ATOM 333 O GLU A 24 -6.979 -4.694 1.036 1.00 0.00 O ATOM 334 CB GLU A 24 -7.815 -8.058 0.859 1.00 0.00 C ATOM 335 CG GLU A 24 -9.335 -7.994 1.025 1.00 0.00 C ATOM 336 CD GLU A 24 -9.783 -8.754 2.275 1.00 0.00 C ATOM 337 OE1 GLU A 24 -9.826 -8.110 3.346 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.073 -9.961 2.132 1.00 0.00 O ATOM 0 H GLU A 24 -6.330 -8.307 -1.112 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.162 -6.368 -0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.539 -8.985 0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.339 -8.074 1.839 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.653 -6.954 1.094 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.819 -8.418 0.145 1.00 0.00 H new ATOM 345 N HIS A 25 -5.554 -6.344 1.635 1.00 0.00 N ATOM 346 CA HIS A 25 -4.783 -5.504 2.535 1.00 0.00 C ATOM 347 C HIS A 25 -4.110 -4.383 1.741 1.00 0.00 C ATOM 348 O HIS A 25 -4.157 -3.220 2.139 1.00 0.00 O ATOM 349 CB HIS A 25 -3.787 -6.340 3.341 1.00 0.00 C ATOM 350 CG HIS A 25 -3.555 -5.836 4.745 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.380 -5.217 5.135 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.360 -5.864 5.846 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.484 -4.893 6.416 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.711 -5.295 6.855 1.00 0.00 N ATOM 0 H HIS A 25 -5.232 -7.310 1.573 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.449 -5.038 3.262 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.147 -7.368 3.390 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.834 -6.361 2.812 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.356 -6.279 5.890 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.729 -4.397 7.008 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.071 -5.178 7.802 1.00 0.00 H new ATOM 362 N ALA A 26 -3.499 -4.772 0.632 1.00 0.00 N ATOM 363 CA ALA A 26 -2.817 -3.814 -0.222 1.00 0.00 C ATOM 364 C ALA A 26 -3.699 -2.577 -0.400 1.00 0.00 C ATOM 365 O ALA A 26 -3.303 -1.470 -0.037 1.00 0.00 O ATOM 366 CB ALA A 26 -2.467 -4.478 -1.556 1.00 0.00 C ATOM 0 H ALA A 26 -3.462 -5.737 0.305 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.883 -3.489 0.236 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.955 -3.760 -2.197 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.815 -5.333 -1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.381 -4.815 -2.046 1.00 0.00 H new ATOM 372 N MET A 27 -4.878 -2.806 -0.958 1.00 0.00 N ATOM 373 CA MET A 27 -5.820 -1.724 -1.189 1.00 0.00 C ATOM 374 C MET A 27 -6.039 -0.907 0.086 1.00 0.00 C ATOM 375 O MET A 27 -5.712 0.278 0.132 1.00 0.00 O ATOM 376 CB MET A 27 -7.156 -2.301 -1.661 1.00 0.00 C ATOM 377 CG MET A 27 -7.377 -2.025 -3.150 1.00 0.00 C ATOM 378 SD MET A 27 -8.792 -0.959 -3.370 1.00 0.00 S ATOM 379 CE MET A 27 -8.476 -0.361 -5.022 1.00 0.00 C ATOM 0 H MET A 27 -5.203 -3.725 -1.257 1.00 0.00 H new ATOM 0 HA MET A 27 -5.408 -1.066 -1.954 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.176 -3.376 -1.480 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.970 -1.864 -1.082 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.490 -1.558 -3.577 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.532 -2.963 -3.683 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.271 0.323 -5.320 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.520 0.162 -5.043 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.444 -1.203 -5.714 1.00 0.00 H new ATOM 389 N GLU A 28 -6.591 -1.573 1.090 1.00 0.00 N ATOM 390 CA GLU A 28 -6.858 -0.923 2.362 1.00 0.00 C ATOM 391 C GLU A 28 -5.622 -0.154 2.834 1.00 0.00 C ATOM 392 O GLU A 28 -5.730 0.990 3.275 1.00 0.00 O ATOM 393 CB GLU A 28 -7.305 -1.940 3.414 1.00 0.00 C ATOM 394 CG GLU A 28 -7.741 -1.241 4.703 1.00 0.00 C ATOM 395 CD GLU A 28 -9.190 -0.760 4.602 1.00 0.00 C ATOM 396 OE1 GLU A 28 -9.504 -0.114 3.579 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.951 -1.049 5.551 1.00 0.00 O ATOM 0 H GLU A 28 -6.861 -2.556 1.048 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.673 -0.213 2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.130 -2.535 3.022 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.488 -2.629 3.628 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.639 -1.926 5.545 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.085 -0.393 4.901 1.00 0.00 H new ATOM 404 N ALA A 29 -4.477 -0.812 2.726 1.00 0.00 N ATOM 405 CA ALA A 29 -3.223 -0.204 3.137 1.00 0.00 C ATOM 406 C ALA A 29 -3.132 1.209 2.556 1.00 0.00 C ATOM 407 O ALA A 29 -3.167 2.191 3.296 1.00 0.00 O ATOM 408 CB ALA A 29 -2.057 -1.091 2.696 1.00 0.00 C ATOM 0 H ALA A 29 -4.392 -1.760 2.360 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.176 -0.118 4.223 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.116 -0.635 3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.152 -2.074 3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.071 -1.197 1.611 1.00 0.00 H new ATOM 414 N LEU A 30 -3.018 1.267 1.238 1.00 0.00 N ATOM 415 CA LEU A 30 -2.922 2.543 0.550 1.00 0.00 C ATOM 416 C LEU A 30 -4.029 3.472 1.051 1.00 0.00 C ATOM 417 O LEU A 30 -3.750 4.540 1.594 1.00 0.00 O ATOM 418 CB LEU A 30 -2.932 2.337 -0.966 1.00 0.00 C ATOM 419 CG LEU A 30 -1.564 2.159 -1.628 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.671 1.294 -2.885 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.916 3.514 -1.919 1.00 0.00 C ATOM 0 H LEU A 30 -2.990 0.450 0.628 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.972 3.027 0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.539 1.459 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.427 3.192 -1.426 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.913 1.633 -0.930 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.685 1.184 -3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.060 0.311 -2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.344 1.770 -3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.055 3.359 -2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.557 4.087 -2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.784 4.062 -0.986 1.00 0.00 H new ATOM 433 N LEU A 31 -5.263 3.032 0.852 1.00 0.00 N ATOM 434 CA LEU A 31 -6.414 3.811 1.277 1.00 0.00 C ATOM 435 C LEU A 31 -6.148 4.387 2.669 1.00 0.00 C ATOM 436 O LEU A 31 -6.213 5.599 2.866 1.00 0.00 O ATOM 437 CB LEU A 31 -7.690 2.972 1.192 1.00 0.00 C ATOM 438 CG LEU A 31 -8.202 2.672 -0.219 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.584 1.197 -0.361 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.359 3.602 -0.591 1.00 0.00 C ATOM 0 H LEU A 31 -5.491 2.146 0.402 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.571 4.656 0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.513 2.025 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.478 3.488 1.741 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.394 2.865 -0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.945 1.010 -1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.711 0.575 -0.166 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.369 0.954 0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.704 3.368 -1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.178 3.464 0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.020 4.637 -0.555 1.00 0.00 H new ATOM 452 N ASN A 32 -5.854 3.490 3.599 1.00 0.00 N ATOM 453 CA ASN A 32 -5.579 3.893 4.968 1.00 0.00 C ATOM 454 C ASN A 32 -4.412 4.883 4.977 1.00 0.00 C ATOM 455 O ASN A 32 -4.540 5.995 5.488 1.00 0.00 O ATOM 456 CB ASN A 32 -5.186 2.691 5.828 1.00 0.00 C ATOM 457 CG ASN A 32 -6.388 2.163 6.614 1.00 0.00 C ATOM 458 OD1 ASN A 32 -6.357 2.022 7.825 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.446 1.880 5.859 1.00 0.00 N ATOM 0 H ASN A 32 -5.800 2.485 3.431 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.483 4.346 5.375 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.786 1.900 5.193 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.393 2.977 6.518 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.298 1.522 6.289 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.405 2.021 4.850 1.00 0.00 H new ATOM 466 N THR A 33 -3.300 4.443 4.407 1.00 0.00 N ATOM 467 CA THR A 33 -2.111 5.277 4.344 1.00 0.00 C ATOM 468 C THR A 33 -2.317 6.425 3.354 1.00 0.00 C ATOM 469 O THR A 33 -3.450 6.766 3.021 1.00 0.00 O ATOM 470 CB THR A 33 -0.922 4.379 3.995 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.270 3.819 2.731 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.811 3.167 4.922 1.00 0.00 C ATOM 0 H THR A 33 -3.197 3.520 3.985 1.00 0.00 H new ATOM 0 HA THR A 33 -1.908 5.751 5.305 1.00 0.00 H new ATOM 0 HB THR A 33 -0.001 4.960 4.046 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.691 2.944 2.865 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.049 2.564 4.631 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.685 3.506 5.950 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.718 2.567 4.846 1.00 0.00 H new ATOM 480 N SER A 34 -1.203 6.989 2.912 1.00 0.00 N ATOM 481 CA SER A 34 -1.246 8.092 1.967 1.00 0.00 C ATOM 482 C SER A 34 -0.086 7.979 0.976 1.00 0.00 C ATOM 483 O SER A 34 -0.285 8.083 -0.233 1.00 0.00 O ATOM 484 CB SER A 34 -1.197 9.440 2.690 1.00 0.00 C ATOM 485 OG SER A 34 -2.492 9.877 3.092 1.00 0.00 O ATOM 0 H SER A 34 -0.265 6.703 3.191 1.00 0.00 H new ATOM 0 HA SER A 34 -2.188 8.037 1.421 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.554 9.358 3.566 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.749 10.187 2.034 1.00 0.00 H new ATOM 0 HG SER A 34 -3.088 9.103 3.171 1.00 0.00 H new ATOM 491 N THR A 35 1.101 7.767 1.526 1.00 0.00 N ATOM 492 CA THR A 35 2.293 7.638 0.706 1.00 0.00 C ATOM 493 C THR A 35 2.625 6.163 0.474 1.00 0.00 C ATOM 494 O THR A 35 2.023 5.283 1.089 1.00 0.00 O ATOM 495 CB THR A 35 3.422 8.414 1.387 1.00 0.00 C ATOM 496 OG1 THR A 35 3.611 7.736 2.626 1.00 0.00 O ATOM 497 CG2 THR A 35 2.998 9.826 1.796 1.00 0.00 C ATOM 0 H THR A 35 1.262 7.681 2.530 1.00 0.00 H new ATOM 0 HA THR A 35 2.138 8.064 -0.285 1.00 0.00 H new ATOM 0 HB THR A 35 4.279 8.472 0.716 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.328 8.173 3.132 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.836 10.333 2.275 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.693 10.385 0.911 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.163 9.767 2.494 1.00 0.00 H new ATOM 505 N MET A 36 3.581 5.936 -0.415 1.00 0.00 N ATOM 506 CA MET A 36 3.999 4.582 -0.736 1.00 0.00 C ATOM 507 C MET A 36 4.610 3.893 0.486 1.00 0.00 C ATOM 508 O MET A 36 4.143 2.835 0.905 1.00 0.00 O ATOM 509 CB MET A 36 5.028 4.620 -1.868 1.00 0.00 C ATOM 510 CG MET A 36 5.514 3.212 -2.214 1.00 0.00 C ATOM 511 SD MET A 36 6.317 3.218 -3.808 1.00 0.00 S ATOM 512 CE MET A 36 5.557 1.779 -4.543 1.00 0.00 C ATOM 0 H MET A 36 4.078 6.667 -0.923 1.00 0.00 H new ATOM 0 HA MET A 36 3.122 4.015 -1.049 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.586 5.083 -2.750 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.875 5.239 -1.573 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.207 2.860 -1.450 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.672 2.520 -2.224 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.922 1.656 -5.563 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.810 0.895 -3.958 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.475 1.907 -4.558 1.00 0.00 H new ATOM 522 N GLU A 37 5.645 4.521 1.025 1.00 0.00 N ATOM 523 CA GLU A 37 6.324 3.982 2.190 1.00 0.00 C ATOM 524 C GLU A 37 5.305 3.451 3.200 1.00 0.00 C ATOM 525 O GLU A 37 5.291 2.259 3.506 1.00 0.00 O ATOM 526 CB GLU A 37 7.234 5.032 2.830 1.00 0.00 C ATOM 527 CG GLU A 37 8.700 4.778 2.474 1.00 0.00 C ATOM 528 CD GLU A 37 9.440 4.117 3.639 1.00 0.00 C ATOM 529 OE1 GLU A 37 8.871 3.157 4.201 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.558 4.587 3.941 1.00 0.00 O ATOM 0 H GLU A 37 6.030 5.399 0.676 1.00 0.00 H new ATOM 0 HA GLU A 37 6.953 3.152 1.867 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.941 6.026 2.493 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.111 5.014 3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.759 4.140 1.592 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.185 5.720 2.218 1.00 0.00 H new ATOM 537 N GLN A 38 4.476 4.361 3.690 1.00 0.00 N ATOM 538 CA GLN A 38 3.455 3.999 4.659 1.00 0.00 C ATOM 539 C GLN A 38 2.809 2.666 4.277 1.00 0.00 C ATOM 540 O GLN A 38 2.677 1.774 5.113 1.00 0.00 O ATOM 541 CB GLN A 38 2.403 5.102 4.785 1.00 0.00 C ATOM 542 CG GLN A 38 2.948 6.292 5.577 1.00 0.00 C ATOM 543 CD GLN A 38 1.921 7.424 5.642 1.00 0.00 C ATOM 544 OE1 GLN A 38 0.800 7.255 6.092 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.365 8.586 5.170 1.00 0.00 N ATOM 0 H GLN A 38 4.490 5.348 3.434 1.00 0.00 H new ATOM 0 HA GLN A 38 3.931 3.884 5.633 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.096 5.431 3.792 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.515 4.708 5.279 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.208 5.973 6.587 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.865 6.654 5.111 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.315 8.659 4.807 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.755 9.403 5.171 1.00 0.00 H new ATOM 554 N ALA A 39 2.424 2.572 3.013 1.00 0.00 N ATOM 555 CA ALA A 39 1.795 1.363 2.509 1.00 0.00 C ATOM 556 C ALA A 39 2.623 0.148 2.933 1.00 0.00 C ATOM 557 O ALA A 39 2.109 -0.761 3.583 1.00 0.00 O ATOM 558 CB ALA A 39 1.640 1.462 0.990 1.00 0.00 C ATOM 0 H ALA A 39 2.536 3.314 2.322 1.00 0.00 H new ATOM 0 HA ALA A 39 0.797 1.245 2.931 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.168 0.555 0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.020 2.323 0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.622 1.578 0.531 1.00 0.00 H new ATOM 564 N THR A 40 3.890 0.172 2.548 1.00 0.00 N ATOM 565 CA THR A 40 4.794 -0.916 2.880 1.00 0.00 C ATOM 566 C THR A 40 4.579 -1.366 4.326 1.00 0.00 C ATOM 567 O THR A 40 4.279 -2.532 4.579 1.00 0.00 O ATOM 568 CB THR A 40 6.223 -0.447 2.596 1.00 0.00 C ATOM 569 OG1 THR A 40 6.104 0.324 1.403 1.00 0.00 O ATOM 570 CG2 THR A 40 7.150 -1.599 2.204 1.00 0.00 C ATOM 0 H THR A 40 4.312 0.928 2.009 1.00 0.00 H new ATOM 0 HA THR A 40 4.597 -1.795 2.266 1.00 0.00 H new ATOM 0 HB THR A 40 6.622 0.056 3.477 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.985 0.669 1.147 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.151 -1.212 2.013 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.190 -2.326 3.015 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.770 -2.081 1.303 1.00 0.00 H new ATOM 578 N GLU A 41 4.739 -0.417 5.237 1.00 0.00 N ATOM 579 CA GLU A 41 4.566 -0.701 6.652 1.00 0.00 C ATOM 580 C GLU A 41 3.270 -1.481 6.882 1.00 0.00 C ATOM 581 O GLU A 41 3.299 -2.613 7.361 1.00 0.00 O ATOM 582 CB GLU A 41 4.585 0.587 7.476 1.00 0.00 C ATOM 583 CG GLU A 41 4.961 0.302 8.931 1.00 0.00 C ATOM 584 CD GLU A 41 5.657 1.508 9.565 1.00 0.00 C ATOM 585 OE1 GLU A 41 5.163 2.633 9.335 1.00 0.00 O ATOM 586 OE2 GLU A 41 6.667 1.278 10.264 1.00 0.00 O ATOM 0 H GLU A 41 4.987 0.549 5.023 1.00 0.00 H new ATOM 0 HA GLU A 41 5.402 -1.317 6.984 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.298 1.289 7.043 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.605 1.063 7.436 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.065 0.055 9.500 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.618 -0.567 8.977 1.00 0.00 H new ATOM 593 N TYR A 42 2.163 -0.843 6.529 1.00 0.00 N ATOM 594 CA TYR A 42 0.859 -1.463 6.691 1.00 0.00 C ATOM 595 C TYR A 42 0.904 -2.944 6.310 1.00 0.00 C ATOM 596 O TYR A 42 0.395 -3.792 7.041 1.00 0.00 O ATOM 597 CB TYR A 42 -0.079 -0.730 5.729 1.00 0.00 C ATOM 598 CG TYR A 42 -1.554 -1.099 5.895 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.058 -2.224 5.274 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.381 -0.308 6.666 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.447 -2.571 5.430 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.769 -0.656 6.823 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.234 -1.770 6.197 1.00 0.00 C ATOM 604 OH TYR A 42 -5.545 -2.099 6.345 1.00 0.00 O ATOM 0 H TYR A 42 2.143 0.096 6.132 1.00 0.00 H new ATOM 0 HA TYR A 42 0.530 -1.398 7.728 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.035 0.344 5.875 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.226 -0.946 4.705 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.411 -2.844 4.671 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.987 0.572 7.152 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.854 -3.448 4.949 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.426 -0.046 7.425 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.985 -1.438 6.920 1.00 0.00 H new ATOM 614 N LEU A 43 1.519 -3.210 5.167 1.00 0.00 N ATOM 615 CA LEU A 43 1.637 -4.574 4.680 1.00 0.00 C ATOM 616 C LEU A 43 2.663 -5.326 5.530 1.00 0.00 C ATOM 617 O LEU A 43 2.440 -6.476 5.905 1.00 0.00 O ATOM 618 CB LEU A 43 1.953 -4.583 3.183 1.00 0.00 C ATOM 619 CG LEU A 43 0.783 -4.268 2.249 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.275 -3.618 0.954 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.055 -5.520 1.979 1.00 0.00 C ATOM 0 H LEU A 43 1.941 -2.504 4.564 1.00 0.00 H new ATOM 0 HA LEU A 43 0.688 -5.100 4.785 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.747 -3.860 2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.347 -5.565 2.921 1.00 0.00 H new ATOM 0 HG LEU A 43 0.134 -3.546 2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.424 -3.404 0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.795 -2.689 1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.957 -4.297 0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.880 -5.269 1.313 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.569 -6.282 1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.452 -5.902 2.920 1.00 0.00 H new ATOM 633 N LEU A 44 3.766 -4.647 5.809 1.00 0.00 N ATOM 634 CA LEU A 44 4.827 -5.237 6.607 1.00 0.00 C ATOM 635 C LEU A 44 4.273 -5.617 7.982 1.00 0.00 C ATOM 636 O LEU A 44 4.795 -6.516 8.638 1.00 0.00 O ATOM 637 CB LEU A 44 6.035 -4.301 6.668 1.00 0.00 C ATOM 638 CG LEU A 44 6.876 -4.207 5.393 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.756 -2.956 5.407 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.695 -5.482 5.181 1.00 0.00 C ATOM 0 H LEU A 44 3.948 -3.693 5.496 1.00 0.00 H new ATOM 0 HA LEU A 44 5.188 -6.155 6.143 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.682 -3.301 6.921 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.682 -4.627 7.483 1.00 0.00 H new ATOM 0 HG LEU A 44 6.199 -4.114 4.544 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.343 -2.914 4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.126 -2.069 5.476 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.427 -2.992 6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.283 -5.389 4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.363 -5.631 6.030 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.023 -6.336 5.094 1.00 0.00 H new