USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 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 28 GLN : amide:sc= -0.0166 X(o=-0.028,f=-0.067) USER MOD Set 1.2: A 31 MET CE :methyl -168:sc= -0.0109 (180deg=-0.391) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.83! K(o=-1.8!,f=-0.73) USER MOD Single : A 17 THR OG1 : rot -11:sc= 0.744 USER MOD Single : A 19 MET CE :methyl -156:sc= -4.6! (180deg=-7.51!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.076) USER MOD Single : A 26 SER OG : rot -140:sc= 0.0432 USER MOD Single : A 33 ASN : amide:sc= -3.39! C(o=-3.4!,f=-4.7!) USER MOD Single : A 35 ASN : amide:sc= -0.309 K(o=-0.31,f=-1.1) USER MOD Single : A 36 ASN : amide:sc= -1.32 K(o=-1.3,f=-1.8) USER MOD Single : A 42 ASN : amide:sc= -8.3! K(o=-8.3!,f=-2.5) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.619 3.774 5.940 1.00 0.00 N ATOM 67 CA VAL A 8 10.963 3.401 4.692 1.00 0.00 C ATOM 68 C VAL A 8 11.778 3.854 3.486 1.00 0.00 C ATOM 69 O VAL A 8 12.495 4.854 3.548 1.00 0.00 O ATOM 70 CB VAL A 8 9.549 4.004 4.598 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.604 5.517 4.741 1.00 0.00 C ATOM 72 CG2 VAL A 8 8.887 3.607 3.287 1.00 0.00 C ATOM 0 HA VAL A 8 10.887 2.314 4.688 1.00 0.00 H new ATOM 0 HB VAL A 8 8.948 3.608 5.416 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.596 5.926 4.672 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.035 5.776 5.708 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.220 5.935 3.945 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.889 4.042 3.237 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.484 3.974 2.452 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.813 2.521 3.231 1.00 0.00 H new ATOM 82 N ASP A 9 11.664 3.114 2.389 1.00 0.00 N ATOM 83 CA ASP A 9 12.389 3.440 1.167 1.00 0.00 C ATOM 84 C ASP A 9 11.554 4.342 0.264 1.00 0.00 C ATOM 85 O ASP A 9 10.732 3.864 -0.517 1.00 0.00 O ATOM 86 CB ASP A 9 12.772 2.162 0.419 1.00 0.00 C ATOM 87 CG ASP A 9 13.549 2.446 -0.852 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.334 3.417 -0.862 1.00 0.00 O ATOM 89 OD2 ASP A 9 13.372 1.697 -1.836 1.00 0.00 O ATOM 0 H ASP A 9 11.076 2.283 2.321 1.00 0.00 H new ATOM 0 HA ASP A 9 13.297 3.975 1.445 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.370 1.527 1.073 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.869 1.604 0.172 1.00 0.00 H new ATOM 94 N GLU A 10 11.770 5.649 0.378 1.00 0.00 N ATOM 95 CA GLU A 10 11.034 6.617 -0.427 1.00 0.00 C ATOM 96 C GLU A 10 10.814 6.092 -1.843 1.00 0.00 C ATOM 97 O GLU A 10 9.694 6.101 -2.354 1.00 0.00 O ATOM 98 CB GLU A 10 11.787 7.949 -0.477 1.00 0.00 C ATOM 99 CG GLU A 10 11.378 8.920 0.618 1.00 0.00 C ATOM 100 CD GLU A 10 12.113 8.673 1.921 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.248 8.155 1.872 1.00 0.00 O ATOM 102 OE2 GLU A 10 11.553 8.998 2.989 1.00 0.00 O ATOM 0 H GLU A 10 12.448 6.061 1.019 1.00 0.00 H new ATOM 0 HA GLU A 10 10.061 6.774 0.039 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.857 7.755 -0.398 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.618 8.416 -1.447 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.570 9.940 0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.305 8.838 0.789 1.00 0.00 H new ATOM 109 N LYS A 11 11.891 5.635 -2.472 1.00 0.00 N ATOM 110 CA LYS A 11 11.818 5.104 -3.829 1.00 0.00 C ATOM 111 C LYS A 11 10.663 4.118 -3.966 1.00 0.00 C ATOM 112 O LYS A 11 9.910 4.161 -4.938 1.00 0.00 O ATOM 113 CB LYS A 11 13.135 4.419 -4.202 1.00 0.00 C ATOM 114 CG LYS A 11 14.269 5.390 -4.479 1.00 0.00 C ATOM 115 CD LYS A 11 14.079 6.104 -5.807 1.00 0.00 C ATOM 116 CE LYS A 11 15.392 6.665 -6.331 1.00 0.00 C ATOM 117 NZ LYS A 11 15.809 7.887 -5.588 1.00 0.00 N ATOM 0 H LYS A 11 12.826 5.621 -2.064 1.00 0.00 H new ATOM 0 HA LYS A 11 11.643 5.937 -4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.429 3.751 -3.392 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.975 3.799 -5.084 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.326 6.124 -3.675 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.217 4.852 -4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.661 5.411 -6.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.359 6.913 -5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.170 5.906 -6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.289 6.901 -7.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.708 8.239 -5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.078 8.620 -5.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.932 7.656 -4.581 1.00 0.00 H new ATOM 131 N ALA A 12 10.528 3.231 -2.985 1.00 0.00 N ATOM 132 CA ALA A 12 9.462 2.237 -2.995 1.00 0.00 C ATOM 133 C ALA A 12 8.129 2.857 -2.589 1.00 0.00 C ATOM 134 O ALA A 12 7.075 2.481 -3.103 1.00 0.00 O ATOM 135 CB ALA A 12 9.811 1.080 -2.072 1.00 0.00 C ATOM 0 H ALA A 12 11.144 3.181 -2.173 1.00 0.00 H new ATOM 0 HA ALA A 12 9.362 1.858 -4.012 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.006 0.345 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.736 0.613 -2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.941 1.452 -1.056 1.00 0.00 H new ATOM 141 N LEU A 13 8.183 3.808 -1.662 1.00 0.00 N ATOM 142 CA LEU A 13 6.979 4.480 -1.186 1.00 0.00 C ATOM 143 C LEU A 13 6.290 5.232 -2.320 1.00 0.00 C ATOM 144 O LEU A 13 5.135 4.960 -2.649 1.00 0.00 O ATOM 145 CB LEU A 13 7.326 5.448 -0.053 1.00 0.00 C ATOM 146 CG LEU A 13 6.291 6.535 0.241 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.148 5.973 1.072 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.942 7.712 0.954 1.00 0.00 C ATOM 0 H LEU A 13 9.047 4.131 -1.226 1.00 0.00 H new ATOM 0 HA LEU A 13 6.293 3.721 -0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.484 4.869 0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.273 5.931 -0.292 1.00 0.00 H new ATOM 0 HG LEU A 13 5.885 6.889 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.421 6.761 1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.665 5.163 0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.538 5.592 2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.191 8.476 1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.376 7.373 1.895 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.726 8.131 0.323 1.00 0.00 H new ATOM 160 N LYS A 14 7.007 6.179 -2.916 1.00 0.00 N ATOM 161 CA LYS A 14 6.467 6.969 -4.017 1.00 0.00 C ATOM 162 C LYS A 14 5.701 6.085 -4.996 1.00 0.00 C ATOM 163 O LYS A 14 4.519 6.312 -5.257 1.00 0.00 O ATOM 164 CB LYS A 14 7.596 7.699 -4.748 1.00 0.00 C ATOM 165 CG LYS A 14 7.147 8.385 -6.027 1.00 0.00 C ATOM 166 CD LYS A 14 7.198 7.438 -7.215 1.00 0.00 C ATOM 167 CE LYS A 14 7.353 8.195 -8.525 1.00 0.00 C ATOM 168 NZ LYS A 14 7.497 7.272 -9.685 1.00 0.00 N ATOM 0 H LYS A 14 7.964 6.418 -2.655 1.00 0.00 H new ATOM 0 HA LYS A 14 5.777 7.703 -3.601 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.030 8.443 -4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.385 6.985 -4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.131 8.760 -5.903 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.784 9.248 -6.221 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.030 6.745 -7.094 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.287 6.840 -7.245 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.486 8.838 -8.678 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.226 8.845 -8.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.600 7.826 -10.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.339 6.676 -9.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.653 6.669 -9.755 1.00 0.00 H new ATOM 182 N HIS A 15 6.380 5.077 -5.534 1.00 0.00 N ATOM 183 CA HIS A 15 5.762 4.159 -6.483 1.00 0.00 C ATOM 184 C HIS A 15 4.336 3.819 -6.060 1.00 0.00 C ATOM 185 O HIS A 15 3.443 3.693 -6.898 1.00 0.00 O ATOM 186 CB HIS A 15 6.590 2.879 -6.600 1.00 0.00 C ATOM 187 CG HIS A 15 6.039 1.897 -7.587 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.072 2.101 -8.951 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.439 0.697 -7.402 1.00 0.00 C ATOM 190 CE1 HIS A 15 5.516 1.070 -9.562 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.124 0.204 -8.644 1.00 0.00 N ATOM 0 H HIS A 15 7.359 4.875 -5.329 1.00 0.00 H new ATOM 0 HA HIS A 15 5.727 4.650 -7.455 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.608 3.140 -6.889 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.649 2.403 -5.621 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.245 0.217 -6.454 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.401 0.955 -10.630 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.662 -0.687 -8.828 1.00 0.00 H new ATOM 200 N ILE A 16 4.131 3.671 -4.755 1.00 0.00 N ATOM 201 CA ILE A 16 2.814 3.346 -4.222 1.00 0.00 C ATOM 202 C ILE A 16 1.909 4.573 -4.205 1.00 0.00 C ATOM 203 O ILE A 16 0.861 4.595 -4.851 1.00 0.00 O ATOM 204 CB ILE A 16 2.910 2.773 -2.795 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.802 1.530 -2.780 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.523 2.444 -2.262 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.343 1.192 -1.408 1.00 0.00 C ATOM 0 H ILE A 16 4.860 3.771 -4.048 1.00 0.00 H new ATOM 0 HA ILE A 16 2.385 2.591 -4.880 1.00 0.00 H new ATOM 0 HB ILE A 16 3.358 3.526 -2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.233 0.680 -3.157 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.637 1.683 -3.463 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.607 2.040 -1.253 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.917 3.350 -2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.050 1.706 -2.910 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.967 0.300 -1.472 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.939 2.026 -1.036 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.514 1.006 -0.725 1.00 0.00 H new ATOM 219 N THR A 17 2.322 5.596 -3.463 1.00 0.00 N ATOM 220 CA THR A 17 1.550 6.828 -3.363 1.00 0.00 C ATOM 221 C THR A 17 0.950 7.212 -4.710 1.00 0.00 C ATOM 222 O THR A 17 -0.066 7.905 -4.772 1.00 0.00 O ATOM 223 CB THR A 17 2.416 7.993 -2.848 1.00 0.00 C ATOM 224 OG1 THR A 17 3.517 8.215 -3.736 1.00 0.00 O ATOM 225 CG2 THR A 17 2.937 7.703 -1.448 1.00 0.00 C ATOM 0 H THR A 17 3.187 5.595 -2.923 1.00 0.00 H new ATOM 0 HA THR A 17 0.746 6.640 -2.651 1.00 0.00 H new ATOM 0 HB THR A 17 1.795 8.888 -2.809 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.581 7.471 -4.370 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.546 8.540 -1.106 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.096 7.564 -0.768 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.543 6.797 -1.466 1.00 0.00 H new ATOM 233 N GLU A 18 1.584 6.758 -5.786 1.00 0.00 N ATOM 234 CA GLU A 18 1.111 7.055 -7.133 1.00 0.00 C ATOM 235 C GLU A 18 -0.254 6.421 -7.383 1.00 0.00 C ATOM 236 O GLU A 18 -1.160 7.062 -7.915 1.00 0.00 O ATOM 237 CB GLU A 18 2.117 6.555 -8.173 1.00 0.00 C ATOM 238 CG GLU A 18 3.411 7.351 -8.200 1.00 0.00 C ATOM 239 CD GLU A 18 3.339 8.549 -9.127 1.00 0.00 C ATOM 240 OE1 GLU A 18 2.442 9.395 -8.933 1.00 0.00 O ATOM 241 OE2 GLU A 18 4.180 8.640 -10.045 1.00 0.00 O ATOM 0 H GLU A 18 2.426 6.183 -5.751 1.00 0.00 H new ATOM 0 HA GLU A 18 1.012 8.137 -7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.348 5.509 -7.970 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.656 6.593 -9.160 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.646 7.690 -7.191 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.227 6.701 -8.515 1.00 0.00 H new ATOM 248 N MET A 19 -0.392 5.157 -6.997 1.00 0.00 N ATOM 249 CA MET A 19 -1.646 4.435 -7.178 1.00 0.00 C ATOM 250 C MET A 19 -2.762 5.069 -6.353 1.00 0.00 C ATOM 251 O MET A 19 -3.943 4.858 -6.624 1.00 0.00 O ATOM 252 CB MET A 19 -1.476 2.967 -6.786 1.00 0.00 C ATOM 253 CG MET A 19 -0.891 2.105 -7.893 1.00 0.00 C ATOM 254 SD MET A 19 -0.552 0.418 -7.355 1.00 0.00 S ATOM 255 CE MET A 19 1.221 0.489 -7.115 1.00 0.00 C ATOM 0 H MET A 19 0.349 4.611 -6.557 1.00 0.00 H new ATOM 0 HA MET A 19 -1.920 4.492 -8.231 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.830 2.906 -5.910 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.446 2.562 -6.496 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.584 2.082 -8.734 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.032 2.560 -8.253 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.640 -0.513 -7.203 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.665 1.136 -7.872 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.438 0.888 -6.124 1.00 0.00 H new ATOM 265 N GLY A 20 -2.378 5.845 -5.344 1.00 0.00 N ATOM 266 CA GLY A 20 -3.359 6.496 -4.495 1.00 0.00 C ATOM 267 C GLY A 20 -3.405 5.902 -3.102 1.00 0.00 C ATOM 268 O GLY A 20 -4.357 5.207 -2.746 1.00 0.00 O ATOM 0 H GLY A 20 -1.406 6.034 -5.099 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.127 7.559 -4.426 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.344 6.414 -4.954 1.00 0.00 H new ATOM 272 N PHE A 21 -2.372 6.174 -2.310 1.00 0.00 N ATOM 273 CA PHE A 21 -2.297 5.659 -0.948 1.00 0.00 C ATOM 274 C PHE A 21 -1.705 6.701 -0.004 1.00 0.00 C ATOM 275 O PHE A 21 -0.561 7.126 -0.170 1.00 0.00 O ATOM 276 CB PHE A 21 -1.455 4.382 -0.909 1.00 0.00 C ATOM 277 CG PHE A 21 -2.214 3.151 -1.314 1.00 0.00 C ATOM 278 CD1 PHE A 21 -3.063 2.518 -0.420 1.00 0.00 C ATOM 279 CD2 PHE A 21 -2.078 2.625 -2.589 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.763 1.386 -0.790 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.776 1.493 -2.964 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.619 0.872 -2.063 1.00 0.00 C ATOM 0 H PHE A 21 -1.576 6.748 -2.588 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.310 5.429 -0.617 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.596 4.503 -1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.066 4.244 0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.179 2.914 0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.419 3.105 -3.297 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.422 0.903 -0.084 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.663 1.094 -3.961 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.164 -0.014 -2.354 1.00 0.00 H new ATOM 292 N SER A 22 -2.492 7.110 0.986 1.00 0.00 N ATOM 293 CA SER A 22 -2.048 8.106 1.954 1.00 0.00 C ATOM 294 C SER A 22 -0.556 7.960 2.239 1.00 0.00 C ATOM 295 O SER A 22 -0.117 6.967 2.821 1.00 0.00 O ATOM 296 CB SER A 22 -2.843 7.973 3.255 1.00 0.00 C ATOM 297 OG SER A 22 -2.841 9.190 3.980 1.00 0.00 O ATOM 0 H SER A 22 -3.440 6.767 1.139 1.00 0.00 H new ATOM 0 HA SER A 22 -2.224 9.094 1.528 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.869 7.682 3.030 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.414 7.180 3.868 1.00 0.00 H new ATOM 0 HG SER A 22 -3.357 9.080 4.806 1.00 0.00 H new ATOM 303 N LYS A 23 0.219 8.956 1.824 1.00 0.00 N ATOM 304 CA LYS A 23 1.662 8.941 2.034 1.00 0.00 C ATOM 305 C LYS A 23 2.007 8.351 3.398 1.00 0.00 C ATOM 306 O LYS A 23 3.024 7.675 3.551 1.00 0.00 O ATOM 307 CB LYS A 23 2.228 10.359 1.922 1.00 0.00 C ATOM 308 CG LYS A 23 3.707 10.397 1.579 1.00 0.00 C ATOM 309 CD LYS A 23 4.368 11.661 2.101 1.00 0.00 C ATOM 310 CE LYS A 23 4.889 11.473 3.518 1.00 0.00 C ATOM 311 NZ LYS A 23 6.121 10.637 3.550 1.00 0.00 N ATOM 0 H LYS A 23 -0.128 9.784 1.340 1.00 0.00 H new ATOM 0 HA LYS A 23 2.110 8.315 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.672 10.904 1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.069 10.881 2.866 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.203 9.524 2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.832 10.340 0.498 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.191 11.941 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.652 12.482 2.082 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.100 12.447 3.960 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.117 11.006 4.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.576 10.725 4.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.870 9.642 3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.778 10.959 2.811 1.00 0.00 H new ATOM 325 N GLU A 24 1.154 8.610 4.383 1.00 0.00 N ATOM 326 CA GLU A 24 1.370 8.103 5.733 1.00 0.00 C ATOM 327 C GLU A 24 1.113 6.600 5.797 1.00 0.00 C ATOM 328 O GLU A 24 1.932 5.841 6.314 1.00 0.00 O ATOM 329 CB GLU A 24 0.461 8.830 6.727 1.00 0.00 C ATOM 330 CG GLU A 24 0.425 8.185 8.102 1.00 0.00 C ATOM 331 CD GLU A 24 -0.340 9.015 9.115 1.00 0.00 C ATOM 332 OE1 GLU A 24 0.270 9.921 9.721 1.00 0.00 O ATOM 333 OE2 GLU A 24 -1.548 8.759 9.302 1.00 0.00 O ATOM 0 H GLU A 24 0.307 9.168 4.272 1.00 0.00 H new ATOM 0 HA GLU A 24 2.410 8.288 6.001 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.798 9.862 6.828 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.551 8.863 6.324 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.033 7.199 8.025 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.445 8.036 8.456 1.00 0.00 H new ATOM 340 N ALA A 25 -0.031 6.178 5.269 1.00 0.00 N ATOM 341 CA ALA A 25 -0.396 4.767 5.264 1.00 0.00 C ATOM 342 C ALA A 25 0.693 3.921 4.613 1.00 0.00 C ATOM 343 O ALA A 25 1.155 2.936 5.190 1.00 0.00 O ATOM 344 CB ALA A 25 -1.723 4.567 4.547 1.00 0.00 C ATOM 0 H ALA A 25 -0.721 6.794 4.839 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.503 4.441 6.299 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.983 3.508 4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.502 5.134 5.058 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.637 4.915 3.518 1.00 0.00 H new ATOM 350 N SER A 26 1.097 4.310 3.408 1.00 0.00 N ATOM 351 CA SER A 26 2.128 3.583 2.677 1.00 0.00 C ATOM 352 C SER A 26 3.430 3.542 3.471 1.00 0.00 C ATOM 353 O SER A 26 3.923 2.469 3.820 1.00 0.00 O ATOM 354 CB SER A 26 2.370 4.234 1.313 1.00 0.00 C ATOM 355 OG SER A 26 2.113 5.626 1.360 1.00 0.00 O ATOM 0 H SER A 26 0.726 5.124 2.918 1.00 0.00 H new ATOM 0 HA SER A 26 1.781 2.561 2.528 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.400 4.062 1.002 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.729 3.768 0.565 1.00 0.00 H new ATOM 0 HG SER A 26 1.658 5.903 0.537 1.00 0.00 H new ATOM 361 N ARG A 27 3.982 4.718 3.752 1.00 0.00 N ATOM 362 CA ARG A 27 5.228 4.817 4.503 1.00 0.00 C ATOM 363 C ARG A 27 5.299 3.740 5.582 1.00 0.00 C ATOM 364 O ARG A 27 6.166 2.868 5.545 1.00 0.00 O ATOM 365 CB ARG A 27 5.355 6.202 5.140 1.00 0.00 C ATOM 366 CG ARG A 27 6.503 6.314 6.130 1.00 0.00 C ATOM 367 CD ARG A 27 6.384 7.568 6.982 1.00 0.00 C ATOM 368 NE ARG A 27 7.607 7.839 7.732 1.00 0.00 N ATOM 369 CZ ARG A 27 7.783 8.918 8.487 1.00 0.00 C ATOM 370 NH1 ARG A 27 6.819 9.822 8.591 1.00 0.00 N ATOM 371 NH2 ARG A 27 8.925 9.093 9.140 1.00 0.00 N ATOM 0 H ARG A 27 3.586 5.615 3.471 1.00 0.00 H new ATOM 0 HA ARG A 27 6.055 4.667 3.809 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.492 6.944 4.353 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.422 6.445 5.649 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.516 5.435 6.774 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.450 6.328 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.155 8.420 6.342 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.551 7.457 7.676 1.00 0.00 H new ATOM 0 HE ARG A 27 8.368 7.163 7.673 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.940 9.690 8.091 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.956 10.650 9.171 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.668 8.399 9.062 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.059 9.922 9.719 1.00 0.00 H new ATOM 385 N GLN A 28 4.382 3.810 6.542 1.00 0.00 N ATOM 386 CA GLN A 28 4.342 2.842 7.632 1.00 0.00 C ATOM 387 C GLN A 28 4.336 1.416 7.092 1.00 0.00 C ATOM 388 O GLN A 28 5.172 0.595 7.471 1.00 0.00 O ATOM 389 CB GLN A 28 3.108 3.075 8.504 1.00 0.00 C ATOM 390 CG GLN A 28 3.141 2.315 9.820 1.00 0.00 C ATOM 391 CD GLN A 28 4.098 2.927 10.824 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.840 4.001 11.370 1.00 0.00 O ATOM 393 NE2 GLN A 28 5.210 2.247 11.074 1.00 0.00 N ATOM 0 H GLN A 28 3.657 4.526 6.587 1.00 0.00 H new ATOM 0 HA GLN A 28 5.237 2.978 8.239 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.016 4.141 8.712 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.219 2.781 7.946 1.00 0.00 H new ATOM 0 HG2 GLN A 28 2.138 2.292 10.247 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.431 1.281 9.631 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.384 1.361 10.599 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.891 2.610 11.741 1.00 0.00 H new ATOM 402 N ALA A 29 3.389 1.127 6.206 1.00 0.00 N ATOM 403 CA ALA A 29 3.275 -0.200 5.614 1.00 0.00 C ATOM 404 C ALA A 29 4.648 -0.766 5.269 1.00 0.00 C ATOM 405 O ALA A 29 5.081 -1.766 5.844 1.00 0.00 O ATOM 406 CB ALA A 29 2.396 -0.151 4.374 1.00 0.00 C ATOM 0 H ALA A 29 2.689 1.795 5.882 1.00 0.00 H new ATOM 0 HA ALA A 29 2.812 -0.860 6.348 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.320 -1.149 3.942 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.402 0.203 4.646 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.835 0.528 3.643 1.00 0.00 H new ATOM 412 N LEU A 30 5.329 -0.123 4.327 1.00 0.00 N ATOM 413 CA LEU A 30 6.654 -0.563 3.904 1.00 0.00 C ATOM 414 C LEU A 30 7.532 -0.883 5.110 1.00 0.00 C ATOM 415 O LEU A 30 8.118 -1.961 5.194 1.00 0.00 O ATOM 416 CB LEU A 30 7.320 0.512 3.044 1.00 0.00 C ATOM 417 CG LEU A 30 6.935 0.522 1.564 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.030 1.930 0.998 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.820 -0.433 0.777 1.00 0.00 C ATOM 0 H LEU A 30 4.985 0.705 3.841 1.00 0.00 H new ATOM 0 HA LEU A 30 6.537 -1.471 3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.081 1.487 3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.401 0.389 3.117 1.00 0.00 H new ATOM 0 HG LEU A 30 5.902 0.186 1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.753 1.918 -0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.354 2.588 1.544 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.052 2.295 1.100 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.532 -0.413 -0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.862 -0.127 0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.701 -1.444 1.167 1.00 0.00 H new ATOM 431 N MET A 31 7.615 0.062 6.041 1.00 0.00 N ATOM 432 CA MET A 31 8.419 -0.121 7.244 1.00 0.00 C ATOM 433 C MET A 31 8.004 -1.387 7.988 1.00 0.00 C ATOM 434 O MET A 31 8.832 -2.049 8.615 1.00 0.00 O ATOM 435 CB MET A 31 8.281 1.094 8.165 1.00 0.00 C ATOM 436 CG MET A 31 8.687 2.403 7.508 1.00 0.00 C ATOM 437 SD MET A 31 9.325 3.605 8.691 1.00 0.00 S ATOM 438 CE MET A 31 8.055 3.545 9.952 1.00 0.00 C ATOM 0 H MET A 31 7.136 0.961 5.986 1.00 0.00 H new ATOM 0 HA MET A 31 9.461 -0.223 6.942 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.246 1.170 8.500 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.893 0.938 9.053 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.446 2.205 6.752 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.826 2.828 6.992 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.189 4.377 10.643 1.00 0.00 H new ATOM 0 HE2 MET A 31 7.073 3.617 9.484 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.128 2.604 10.498 1.00 0.00 H new ATOM 448 N ASP A 32 6.720 -1.717 7.915 1.00 0.00 N ATOM 449 CA ASP A 32 6.196 -2.904 8.580 1.00 0.00 C ATOM 450 C ASP A 32 6.613 -4.171 7.840 1.00 0.00 C ATOM 451 O ASP A 32 6.884 -5.201 8.456 1.00 0.00 O ATOM 452 CB ASP A 32 4.671 -2.831 8.673 1.00 0.00 C ATOM 453 CG ASP A 32 4.127 -3.591 9.868 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.611 -3.350 10.993 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.219 -4.426 9.676 1.00 0.00 O ATOM 0 H ASP A 32 6.022 -1.179 7.402 1.00 0.00 H new ATOM 0 HA ASP A 32 6.612 -2.940 9.587 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.363 -1.787 8.739 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.234 -3.235 7.760 1.00 0.00 H new ATOM 460 N ASN A 33 6.662 -4.086 6.515 1.00 0.00 N ATOM 461 CA ASN A 33 7.045 -5.227 5.690 1.00 0.00 C ATOM 462 C ASN A 33 8.553 -5.247 5.456 1.00 0.00 C ATOM 463 O ASN A 33 9.091 -6.198 4.890 1.00 0.00 O ATOM 464 CB ASN A 33 6.310 -5.182 4.349 1.00 0.00 C ATOM 465 CG ASN A 33 4.810 -5.335 4.506 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.223 -6.317 4.049 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.181 -4.362 5.156 1.00 0.00 N ATOM 0 H ASN A 33 6.442 -3.240 5.989 1.00 0.00 H new ATOM 0 HA ASN A 33 6.765 -6.138 6.220 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.526 -4.237 3.851 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.688 -5.975 3.704 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.171 -4.410 5.293 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.708 -3.567 5.518 1.00 0.00 H new ATOM 474 N GLY A 34 9.229 -4.191 5.896 1.00 0.00 N ATOM 475 CA GLY A 34 10.668 -4.107 5.726 1.00 0.00 C ATOM 476 C GLY A 34 11.060 -3.504 4.392 1.00 0.00 C ATOM 477 O GLY A 34 11.841 -4.091 3.644 1.00 0.00 O ATOM 0 H GLY A 34 8.806 -3.391 6.367 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.091 -3.506 6.531 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.100 -5.104 5.811 1.00 0.00 H new ATOM 481 N ASN A 35 10.515 -2.330 4.092 1.00 0.00 N ATOM 482 CA ASN A 35 10.811 -1.648 2.837 1.00 0.00 C ATOM 483 C ASN A 35 10.388 -2.498 1.643 1.00 0.00 C ATOM 484 O ASN A 35 10.959 -2.392 0.559 1.00 0.00 O ATOM 485 CB ASN A 35 12.305 -1.329 2.746 1.00 0.00 C ATOM 486 CG ASN A 35 12.866 -0.810 4.055 1.00 0.00 C ATOM 487 OD1 ASN A 35 13.311 -1.584 4.903 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.847 0.507 4.227 1.00 0.00 N ATOM 0 H ASN A 35 9.866 -1.831 4.700 1.00 0.00 H new ATOM 0 HA ASN A 35 10.245 -0.717 2.816 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.848 -2.227 2.452 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.468 -0.587 1.964 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.211 0.914 5.089 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.469 1.111 3.497 1.00 0.00 H new ATOM 495 N ASN A 36 9.381 -3.341 1.851 1.00 0.00 N ATOM 496 CA ASN A 36 8.880 -4.210 0.792 1.00 0.00 C ATOM 497 C ASN A 36 7.995 -3.432 -0.176 1.00 0.00 C ATOM 498 O ASN A 36 6.874 -3.047 0.161 1.00 0.00 O ATOM 499 CB ASN A 36 8.096 -5.379 1.391 1.00 0.00 C ATOM 500 CG ASN A 36 9.000 -6.410 2.040 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.220 -6.249 2.072 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.403 -7.475 2.561 1.00 0.00 N ATOM 0 H ASN A 36 8.896 -3.441 2.743 1.00 0.00 H new ATOM 0 HA ASN A 36 9.736 -4.600 0.241 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.392 -4.999 2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.508 -5.857 0.608 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.959 -8.202 3.011 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.388 -7.566 2.511 1.00 0.00 H new ATOM 509 N LEU A 37 8.504 -3.204 -1.382 1.00 0.00 N ATOM 510 CA LEU A 37 7.760 -2.472 -2.401 1.00 0.00 C ATOM 511 C LEU A 37 6.419 -3.143 -2.683 1.00 0.00 C ATOM 512 O LEU A 37 5.364 -2.531 -2.523 1.00 0.00 O ATOM 513 CB LEU A 37 8.578 -2.380 -3.690 1.00 0.00 C ATOM 514 CG LEU A 37 7.841 -1.838 -4.916 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.340 -0.426 -4.656 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.745 -1.869 -6.139 1.00 0.00 C ATOM 0 H LEU A 37 9.429 -3.516 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 37 7.571 -1.466 -2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.445 -1.746 -3.502 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.956 -3.374 -3.928 1.00 0.00 H new ATOM 0 HG LEU A 37 6.980 -2.477 -5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.818 -0.057 -5.539 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.656 -0.433 -3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.186 0.225 -4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.204 -1.480 -7.001 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.626 -1.254 -5.956 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.054 -2.895 -6.337 1.00 0.00 H new ATOM 528 N GLU A 38 6.470 -4.404 -3.100 1.00 0.00 N ATOM 529 CA GLU A 38 5.259 -5.157 -3.402 1.00 0.00 C ATOM 530 C GLU A 38 4.437 -5.396 -2.139 1.00 0.00 C ATOM 531 O GLU A 38 3.344 -4.853 -1.985 1.00 0.00 O ATOM 532 CB GLU A 38 5.613 -6.496 -4.054 1.00 0.00 C ATOM 533 CG GLU A 38 5.831 -6.403 -5.555 1.00 0.00 C ATOM 534 CD GLU A 38 7.274 -6.115 -5.919 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.696 -4.947 -5.794 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.982 -7.060 -6.328 1.00 0.00 O ATOM 0 H GLU A 38 7.336 -4.925 -3.236 1.00 0.00 H new ATOM 0 HA GLU A 38 4.661 -4.569 -4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.516 -6.890 -3.588 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.814 -7.210 -3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.522 -7.339 -6.022 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.194 -5.618 -5.963 1.00 0.00 H new ATOM 543 N ALA A 39 4.973 -6.213 -1.238 1.00 0.00 N ATOM 544 CA ALA A 39 4.291 -6.523 0.013 1.00 0.00 C ATOM 545 C ALA A 39 3.556 -5.302 0.555 1.00 0.00 C ATOM 546 O ALA A 39 2.423 -5.406 1.025 1.00 0.00 O ATOM 547 CB ALA A 39 5.285 -7.042 1.041 1.00 0.00 C ATOM 0 H ALA A 39 5.877 -6.672 -1.351 1.00 0.00 H new ATOM 0 HA ALA A 39 3.553 -7.300 -0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.762 -7.269 1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.762 -7.946 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.044 -6.283 1.228 1.00 0.00 H new ATOM 553 N ALA A 40 4.208 -4.146 0.486 1.00 0.00 N ATOM 554 CA ALA A 40 3.615 -2.905 0.969 1.00 0.00 C ATOM 555 C ALA A 40 2.153 -2.794 0.548 1.00 0.00 C ATOM 556 O ALA A 40 1.255 -2.760 1.390 1.00 0.00 O ATOM 557 CB ALA A 40 4.405 -1.709 0.458 1.00 0.00 C ATOM 0 H ALA A 40 5.147 -4.043 0.100 1.00 0.00 H new ATOM 0 HA ALA A 40 3.652 -2.914 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.951 -0.789 0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.433 -1.774 0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.397 -1.706 -0.632 1.00 0.00 H new ATOM 563 N LEU A 41 1.922 -2.739 -0.759 1.00 0.00 N ATOM 564 CA LEU A 41 0.568 -2.631 -1.292 1.00 0.00 C ATOM 565 C LEU A 41 -0.329 -3.728 -0.726 1.00 0.00 C ATOM 566 O LEU A 41 -1.353 -3.447 -0.106 1.00 0.00 O ATOM 567 CB LEU A 41 0.592 -2.714 -2.819 1.00 0.00 C ATOM 568 CG LEU A 41 0.862 -1.402 -3.558 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.552 -1.670 -4.886 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.434 -0.635 -3.773 1.00 0.00 C ATOM 0 H LEU A 41 2.654 -2.767 -1.469 1.00 0.00 H new ATOM 0 HA LEU A 41 0.162 -1.665 -0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.354 -3.436 -3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.367 -3.108 -3.157 1.00 0.00 H new ATOM 0 HG LEU A 41 1.525 -0.791 -2.945 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.736 -0.725 -5.398 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.500 -2.177 -4.708 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.915 -2.300 -5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.223 0.295 -4.300 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.121 -1.240 -4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.888 -0.410 -2.808 1.00 0.00 H new ATOM 582 N ASN A 42 0.066 -4.979 -0.943 1.00 0.00 N ATOM 583 CA ASN A 42 -0.701 -6.118 -0.453 1.00 0.00 C ATOM 584 C ASN A 42 -1.357 -5.797 0.886 1.00 0.00 C ATOM 585 O ASN A 42 -2.561 -5.987 1.061 1.00 0.00 O ATOM 586 CB ASN A 42 0.203 -7.344 -0.310 1.00 0.00 C ATOM 587 CG ASN A 42 0.965 -7.653 -1.584 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.579 -8.533 -2.353 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.055 -6.928 -1.812 1.00 0.00 N ATOM 0 H ASN A 42 0.912 -5.229 -1.455 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.485 -6.335 -1.178 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.911 -7.177 0.502 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.402 -8.208 -0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.609 -7.091 -2.653 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.337 -6.209 -1.146 1.00 0.00 H new ATOM 596 N VAL A 43 -0.558 -5.308 1.828 1.00 0.00 N ATOM 597 CA VAL A 43 -1.061 -4.958 3.152 1.00 0.00 C ATOM 598 C VAL A 43 -2.131 -3.875 3.064 1.00 0.00 C ATOM 599 O VAL A 43 -3.203 -3.998 3.657 1.00 0.00 O ATOM 600 CB VAL A 43 0.073 -4.470 4.072 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.484 -4.022 5.415 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.116 -5.563 4.257 1.00 0.00 C ATOM 0 H VAL A 43 0.441 -5.145 1.700 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.497 -5.863 3.575 1.00 0.00 H new ATOM 0 HB VAL A 43 0.556 -3.613 3.602 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.332 -3.681 6.052 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.191 -3.206 5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.993 -4.858 5.895 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.910 -5.201 4.910 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.649 -6.440 4.705 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.537 -5.832 3.288 1.00 0.00 H new ATOM 612 N LEU A 44 -1.832 -2.815 2.321 1.00 0.00 N ATOM 613 CA LEU A 44 -2.769 -1.710 2.155 1.00 0.00 C ATOM 614 C LEU A 44 -4.030 -2.168 1.428 1.00 0.00 C ATOM 615 O LEU A 44 -5.100 -1.579 1.587 1.00 0.00 O ATOM 616 CB LEU A 44 -2.108 -0.567 1.381 1.00 0.00 C ATOM 617 CG LEU A 44 -0.772 -0.069 1.932 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.101 0.471 0.810 1.00 0.00 C ATOM 619 CD2 LEU A 44 -0.997 0.997 2.995 1.00 0.00 C ATOM 0 H LEU A 44 -0.949 -2.698 1.824 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.052 -1.355 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.955 -0.892 0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.802 0.273 1.350 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.255 -0.911 2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.048 0.821 1.222 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.291 -0.320 0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.409 1.300 0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.035 1.340 3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.535 1.838 2.558 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.582 0.577 3.813 1.00 0.00 H new ATOM 631 N LEU A 45 -3.896 -3.223 0.632 1.00 0.00 N ATOM 632 CA LEU A 45 -5.025 -3.763 -0.118 1.00 0.00 C ATOM 633 C LEU A 45 -5.838 -4.728 0.741 1.00 0.00 C ATOM 634 O LEU A 45 -6.977 -4.439 1.110 1.00 0.00 O ATOM 635 CB LEU A 45 -4.532 -4.476 -1.378 1.00 0.00 C ATOM 636 CG LEU A 45 -3.687 -3.636 -2.337 1.00 0.00 C ATOM 637 CD1 LEU A 45 -2.931 -4.531 -3.306 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.563 -2.648 -3.093 1.00 0.00 C ATOM 0 H LEU A 45 -3.018 -3.721 0.489 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.668 -2.932 -0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.947 -5.344 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.399 -4.851 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.960 -3.073 -1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.335 -3.916 -3.980 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.274 -5.198 -2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.641 -5.122 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.945 -2.059 -3.771 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.314 -3.192 -3.666 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.058 -1.985 -2.384 1.00 0.00 H new ATOM 650 N THR A 46 -5.244 -5.874 1.057 1.00 0.00 N ATOM 651 CA THR A 46 -5.911 -6.881 1.873 1.00 0.00 C ATOM 652 C THR A 46 -6.761 -6.233 2.960 1.00 0.00 C ATOM 653 O THR A 46 -7.786 -6.779 3.368 1.00 0.00 O ATOM 654 CB THR A 46 -4.896 -7.835 2.530 1.00 0.00 C ATOM 655 OG1 THR A 46 -5.581 -8.935 3.139 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.068 -7.105 3.577 1.00 0.00 C ATOM 0 H THR A 46 -4.302 -6.128 0.760 1.00 0.00 H new ATOM 0 HA THR A 46 -6.555 -7.453 1.205 1.00 0.00 H new ATOM 0 HB THR A 46 -4.227 -8.208 1.755 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.929 -9.538 3.553 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.358 -7.798 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.525 -6.286 3.105 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.727 -6.707 4.349 1.00 0.00 H new