USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 470 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 20 MET CE :methyl -151:sc= -0.33 (180deg=-1.85!) USER MOD Set 1.2: A 23 GLN : amide:sc= -2.6 K(o=-2.9,f=-7.9!) USER MOD Set 2.1: A 16 SER OG : rot -172:sc= -1.78! USER MOD Set 2.2: A 17 THR OG1 : rot -110:sc= -0.295 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 153:sc= -0.2 (180deg=-1.6!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.164 F(o=-0.86,f=-0.16) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 100:sc= 0.29 USER MOD Single : A 10 SER OG : rot -80:sc= 0.714 USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.72,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.12) USER MOD Single : A 27 ASN : amide:sc= -2.19 K(o=-2.2,f=-7!) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.553 F(o=-2.5,f=-0.55) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 CYS SG : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 69:sc= -0.592 USER MOD Single : A 50 MET CE :methyl 158:sc= -0.392 (180deg=-1.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.534 -8.246 12.217 1.00 0.00 N ATOM 2 CA MET A 1 14.276 -6.863 11.738 1.00 0.00 C ATOM 3 C MET A 1 14.074 -5.922 12.918 1.00 0.00 C ATOM 4 O MET A 1 13.386 -6.229 13.870 1.00 0.00 O ATOM 5 CB MET A 1 13.004 -6.949 10.901 1.00 0.00 C ATOM 6 CG MET A 1 11.883 -7.557 11.733 1.00 0.00 C ATOM 7 SD MET A 1 10.368 -7.641 10.745 1.00 0.00 S ATOM 8 CE MET A 1 9.307 -8.368 12.019 1.00 0.00 C ATOM 0 H1 MET A 1 14.225 -8.927 11.494 1.00 0.00 H new ATOM 0 H2 MET A 1 15.551 -8.368 12.394 1.00 0.00 H new ATOM 0 H3 MET A 1 14.007 -8.412 13.098 1.00 0.00 H new ATOM 0 HA MET A 1 15.113 -6.473 11.159 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.716 -5.956 10.556 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.182 -7.556 10.013 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.166 -8.555 12.068 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.713 -6.956 12.627 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.303 -8.510 11.619 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.715 -9.331 12.326 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.263 -7.701 12.880 1.00 0.00 H new ATOM 20 N ASP A 2 14.674 -4.776 12.851 1.00 0.00 N ATOM 21 CA ASP A 2 14.533 -3.790 13.963 1.00 0.00 C ATOM 22 C ASP A 2 15.079 -2.412 13.563 1.00 0.00 C ATOM 23 O ASP A 2 14.589 -1.393 14.007 1.00 0.00 O ATOM 24 CB ASP A 2 15.329 -4.379 15.131 1.00 0.00 C ATOM 25 CG ASP A 2 16.773 -4.674 14.704 1.00 0.00 C ATOM 26 OD1 ASP A 2 17.082 -4.496 13.539 1.00 0.00 O ATOM 27 OD2 ASP A 2 17.543 -5.091 15.554 1.00 0.00 O ATOM 0 H ASP A 2 15.260 -4.472 12.074 1.00 0.00 H new ATOM 0 HA ASP A 2 13.487 -3.631 14.225 1.00 0.00 H new ATOM 0 HB2 ASP A 2 15.327 -3.681 15.969 1.00 0.00 H new ATOM 0 HB3 ASP A 2 14.852 -5.295 15.478 1.00 0.00 H new ATOM 32 N LYS A 3 16.091 -2.366 12.740 1.00 0.00 N ATOM 33 CA LYS A 3 16.657 -1.048 12.335 1.00 0.00 C ATOM 34 C LYS A 3 16.395 -0.768 10.852 1.00 0.00 C ATOM 35 O LYS A 3 16.530 0.347 10.390 1.00 0.00 O ATOM 36 CB LYS A 3 18.155 -1.163 12.591 1.00 0.00 C ATOM 37 CG LYS A 3 18.757 -2.250 11.700 1.00 0.00 C ATOM 38 CD LYS A 3 20.272 -2.257 11.881 1.00 0.00 C ATOM 39 CE LYS A 3 20.616 -2.589 13.335 1.00 0.00 C ATOM 40 NZ LYS A 3 22.105 -2.574 13.393 1.00 0.00 N ATOM 0 H LYS A 3 16.549 -3.181 12.332 1.00 0.00 H new ATOM 0 HA LYS A 3 16.202 -0.229 12.892 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.641 -0.208 12.391 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.336 -1.400 13.640 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.342 -3.224 11.961 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.503 -2.065 10.656 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.724 -2.990 11.214 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.685 -1.284 11.612 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.187 -1.857 14.019 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.220 -3.563 13.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.417 -2.793 14.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 22.485 -3.286 12.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.454 -1.632 13.122 1.00 0.00 H new ATOM 54 N VAL A 4 16.040 -1.768 10.097 1.00 0.00 N ATOM 55 CA VAL A 4 15.790 -1.545 8.643 1.00 0.00 C ATOM 56 C VAL A 4 14.294 -1.375 8.357 1.00 0.00 C ATOM 57 O VAL A 4 13.909 -0.772 7.374 1.00 0.00 O ATOM 58 CB VAL A 4 16.335 -2.795 7.949 1.00 0.00 C ATOM 59 CG1 VAL A 4 15.602 -4.036 8.463 1.00 0.00 C ATOM 60 CG2 VAL A 4 16.124 -2.671 6.439 1.00 0.00 C ATOM 0 H VAL A 4 15.912 -2.727 10.420 1.00 0.00 H new ATOM 0 HA VAL A 4 16.272 -0.634 8.287 1.00 0.00 H new ATOM 0 HB VAL A 4 17.399 -2.890 8.165 1.00 0.00 H new ATOM 0 HG11 VAL A 4 15.994 -4.923 7.965 1.00 0.00 H new ATOM 0 HG12 VAL A 4 15.752 -4.128 9.539 1.00 0.00 H new ATOM 0 HG13 VAL A 4 14.537 -3.943 8.252 1.00 0.00 H new ATOM 0 HG21 VAL A 4 16.512 -3.561 5.943 1.00 0.00 H new ATOM 0 HG22 VAL A 4 15.059 -2.573 6.227 1.00 0.00 H new ATOM 0 HG23 VAL A 4 16.650 -1.791 6.069 1.00 0.00 H new ATOM 70 N GLN A 5 13.446 -1.899 9.197 1.00 0.00 N ATOM 71 CA GLN A 5 11.986 -1.760 8.955 1.00 0.00 C ATOM 72 C GLN A 5 11.447 -0.503 9.639 1.00 0.00 C ATOM 73 O GLN A 5 10.893 0.372 9.006 1.00 0.00 O ATOM 74 CB GLN A 5 11.359 -3.019 9.558 1.00 0.00 C ATOM 75 CG GLN A 5 11.895 -4.257 8.834 1.00 0.00 C ATOM 76 CD GLN A 5 11.532 -4.177 7.350 1.00 0.00 C ATOM 77 OE1 GLN A 5 12.484 -4.162 6.457 1.00 0.00 O flip ATOM 78 NE2 GLN A 5 10.370 -4.126 6.998 1.00 0.00 N flip ATOM 0 H GLN A 5 13.701 -2.416 10.038 1.00 0.00 H new ATOM 0 HA GLN A 5 11.754 -1.661 7.895 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.590 -3.079 10.622 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.273 -2.975 9.470 1.00 0.00 H new ATOM 0 HG2 GLN A 5 12.977 -4.320 8.952 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.473 -5.160 9.274 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.625 -4.138 7.695 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.140 -4.072 6.006 1.00 0.00 H new ATOM 87 N TYR A 6 11.602 -0.407 10.930 1.00 0.00 N ATOM 88 CA TYR A 6 11.095 0.789 11.655 1.00 0.00 C ATOM 89 C TYR A 6 11.836 2.052 11.196 1.00 0.00 C ATOM 90 O TYR A 6 11.350 3.154 11.355 1.00 0.00 O ATOM 91 CB TYR A 6 11.374 0.503 13.131 1.00 0.00 C ATOM 92 CG TYR A 6 10.647 -0.756 13.541 1.00 0.00 C ATOM 93 CD1 TYR A 6 9.254 -0.829 13.422 1.00 0.00 C ATOM 94 CD2 TYR A 6 11.365 -1.849 14.039 1.00 0.00 C ATOM 95 CE1 TYR A 6 8.579 -1.996 13.802 1.00 0.00 C ATOM 96 CE2 TYR A 6 10.691 -3.015 14.419 1.00 0.00 C ATOM 97 CZ TYR A 6 9.299 -3.089 14.300 1.00 0.00 C ATOM 98 OH TYR A 6 8.634 -4.240 14.675 1.00 0.00 O ATOM 0 H TYR A 6 12.059 -1.107 11.515 1.00 0.00 H new ATOM 0 HA TYR A 6 10.036 0.966 11.467 1.00 0.00 H new ATOM 0 HB2 TYR A 6 12.445 0.388 13.295 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.046 1.342 13.744 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.700 0.014 13.037 1.00 0.00 H new ATOM 0 HD2 TYR A 6 12.440 -1.793 14.130 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.504 -2.053 13.711 1.00 0.00 H new ATOM 0 HE2 TYR A 6 11.246 -3.858 14.804 1.00 0.00 H new ATOM 0 HH TYR A 6 9.281 -4.901 14.997 1.00 0.00 H new ATOM 108 N LEU A 7 13.004 1.904 10.630 1.00 0.00 N ATOM 109 CA LEU A 7 13.759 3.102 10.169 1.00 0.00 C ATOM 110 C LEU A 7 13.143 3.669 8.887 1.00 0.00 C ATOM 111 O LEU A 7 12.734 4.810 8.841 1.00 0.00 O ATOM 112 CB LEU A 7 15.174 2.607 9.913 1.00 0.00 C ATOM 113 CG LEU A 7 16.030 3.750 9.365 1.00 0.00 C ATOM 114 CD1 LEU A 7 16.070 4.893 10.381 1.00 0.00 C ATOM 115 CD2 LEU A 7 17.451 3.243 9.110 1.00 0.00 C ATOM 0 H LEU A 7 13.465 1.009 10.468 1.00 0.00 H new ATOM 0 HA LEU A 7 13.737 3.905 10.905 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.609 2.225 10.837 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.157 1.780 9.203 1.00 0.00 H new ATOM 0 HG LEU A 7 15.599 4.112 8.431 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.680 5.707 9.989 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.058 5.254 10.563 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.501 4.534 11.316 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.063 4.056 8.719 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.881 2.881 10.044 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.422 2.430 8.385 1.00 0.00 H new ATOM 127 N THR A 8 13.070 2.883 7.848 1.00 0.00 N ATOM 128 CA THR A 8 12.478 3.393 6.578 1.00 0.00 C ATOM 129 C THR A 8 11.066 3.923 6.837 1.00 0.00 C ATOM 130 O THR A 8 10.616 4.857 6.202 1.00 0.00 O ATOM 131 CB THR A 8 12.424 2.184 5.649 1.00 0.00 C ATOM 132 OG1 THR A 8 13.732 1.655 5.482 1.00 0.00 O ATOM 133 CG2 THR A 8 11.864 2.606 4.291 1.00 0.00 C ATOM 0 H THR A 8 13.392 1.916 7.823 1.00 0.00 H new ATOM 0 HA THR A 8 13.060 4.210 6.151 1.00 0.00 H new ATOM 0 HB THR A 8 11.778 1.421 6.084 1.00 0.00 H new ATOM 0 HG1 THR A 8 13.847 0.876 6.065 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.826 1.741 3.628 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.859 3.008 4.421 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.507 3.370 3.854 1.00 0.00 H new ATOM 141 N ARG A 9 10.363 3.331 7.765 1.00 0.00 N ATOM 142 CA ARG A 9 8.979 3.799 8.064 1.00 0.00 C ATOM 143 C ARG A 9 8.982 5.304 8.331 1.00 0.00 C ATOM 144 O ARG A 9 8.068 6.014 7.966 1.00 0.00 O ATOM 145 CB ARG A 9 8.558 3.033 9.309 1.00 0.00 C ATOM 146 CG ARG A 9 7.122 3.409 9.679 1.00 0.00 C ATOM 147 CD ARG A 9 6.691 2.634 10.928 1.00 0.00 C ATOM 148 NE ARG A 9 7.628 3.074 11.998 1.00 0.00 N ATOM 149 CZ ARG A 9 7.507 2.598 13.208 1.00 0.00 C ATOM 150 NH1 ARG A 9 6.335 2.233 13.653 1.00 0.00 N ATOM 151 NH2 ARG A 9 8.558 2.488 13.974 1.00 0.00 N ATOM 0 H ARG A 9 10.687 2.545 8.328 1.00 0.00 H new ATOM 0 HA ARG A 9 8.295 3.624 7.234 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.630 1.960 9.130 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.230 3.264 10.136 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.052 4.481 9.862 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.452 3.183 8.850 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.657 2.856 11.193 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.754 1.558 10.766 1.00 0.00 H new ATOM 0 HE ARG A 9 8.364 3.747 11.786 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.513 2.320 13.055 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.241 1.861 14.598 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.474 2.774 13.628 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.464 2.116 14.919 1.00 0.00 H new ATOM 165 N SER A 10 10.009 5.798 8.964 1.00 0.00 N ATOM 166 CA SER A 10 10.072 7.254 9.249 1.00 0.00 C ATOM 167 C SER A 10 10.563 8.015 8.011 1.00 0.00 C ATOM 168 O SER A 10 10.402 9.215 7.906 1.00 0.00 O ATOM 169 CB SER A 10 11.070 7.395 10.399 1.00 0.00 C ATOM 170 OG SER A 10 12.337 6.906 9.986 1.00 0.00 O ATOM 0 H SER A 10 10.806 5.255 9.295 1.00 0.00 H new ATOM 0 HA SER A 10 9.096 7.665 9.508 1.00 0.00 H new ATOM 0 HB2 SER A 10 11.151 8.440 10.699 1.00 0.00 H new ATOM 0 HB3 SER A 10 10.720 6.840 11.269 1.00 0.00 H new ATOM 0 HG SER A 10 12.345 5.928 10.046 1.00 0.00 H new ATOM 176 N ALA A 11 11.160 7.327 7.072 1.00 0.00 N ATOM 177 CA ALA A 11 11.656 8.015 5.850 1.00 0.00 C ATOM 178 C ALA A 11 10.602 7.957 4.740 1.00 0.00 C ATOM 179 O ALA A 11 10.439 8.887 3.976 1.00 0.00 O ATOM 180 CB ALA A 11 12.912 7.247 5.441 1.00 0.00 C ATOM 0 H ALA A 11 11.324 6.321 7.101 1.00 0.00 H new ATOM 0 HA ALA A 11 11.866 9.069 6.030 1.00 0.00 H new ATOM 0 HB1 ALA A 11 13.337 7.696 4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.643 7.288 6.249 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.653 6.208 5.239 1.00 0.00 H new ATOM 186 N ILE A 12 9.888 6.867 4.642 1.00 0.00 N ATOM 187 CA ILE A 12 8.851 6.749 3.580 1.00 0.00 C ATOM 188 C ILE A 12 7.649 7.631 3.920 1.00 0.00 C ATOM 189 O ILE A 12 7.096 8.301 3.070 1.00 0.00 O ATOM 190 CB ILE A 12 8.452 5.269 3.554 1.00 0.00 C ATOM 191 CG1 ILE A 12 7.451 5.037 2.418 1.00 0.00 C ATOM 192 CG2 ILE A 12 7.801 4.878 4.882 1.00 0.00 C ATOM 193 CD1 ILE A 12 8.096 5.415 1.084 1.00 0.00 C ATOM 0 H ILE A 12 9.979 6.055 5.252 1.00 0.00 H new ATOM 0 HA ILE A 12 9.221 7.076 2.608 1.00 0.00 H new ATOM 0 HB ILE A 12 9.343 4.661 3.398 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.140 3.992 2.401 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.554 5.634 2.582 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.521 3.825 4.854 1.00 0.00 H new ATOM 0 HG22 ILE A 12 8.507 5.044 5.696 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.911 5.486 5.044 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.384 5.250 0.276 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.385 6.466 1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.980 4.799 0.920 1.00 0.00 H new ATOM 205 N ARG A 13 7.241 7.640 5.160 1.00 0.00 N ATOM 206 CA ARG A 13 6.081 8.481 5.553 1.00 0.00 C ATOM 207 C ARG A 13 6.453 9.956 5.423 1.00 0.00 C ATOM 208 O ARG A 13 5.682 10.760 4.938 1.00 0.00 O ATOM 209 CB ARG A 13 5.804 8.114 7.013 1.00 0.00 C ATOM 210 CG ARG A 13 5.480 6.613 7.123 1.00 0.00 C ATOM 211 CD ARG A 13 4.197 6.246 6.352 1.00 0.00 C ATOM 212 NE ARG A 13 3.046 6.636 7.225 1.00 0.00 N ATOM 213 CZ ARG A 13 2.801 7.888 7.488 1.00 0.00 C ATOM 214 NH1 ARG A 13 2.631 8.739 6.514 1.00 0.00 N ATOM 215 NH2 ARG A 13 2.726 8.291 8.726 1.00 0.00 N ATOM 0 H ARG A 13 7.663 7.100 5.916 1.00 0.00 H new ATOM 0 HA ARG A 13 5.205 8.315 4.926 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.671 8.354 7.628 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.970 8.704 7.394 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.316 6.031 6.735 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.363 6.342 8.172 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.155 6.771 5.398 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.170 5.179 6.130 1.00 0.00 H new ATOM 0 HE ARG A 13 2.445 5.912 7.619 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.690 8.424 5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.439 9.719 6.721 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.859 7.626 9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.534 9.271 8.932 1.00 0.00 H new ATOM 229 N ARG A 14 7.633 10.317 5.844 1.00 0.00 N ATOM 230 CA ARG A 14 8.054 11.729 5.738 1.00 0.00 C ATOM 231 C ARG A 14 7.977 12.188 4.279 1.00 0.00 C ATOM 232 O ARG A 14 7.769 13.350 3.996 1.00 0.00 O ATOM 233 CB ARG A 14 9.499 11.733 6.229 1.00 0.00 C ATOM 234 CG ARG A 14 9.977 13.172 6.325 1.00 0.00 C ATOM 235 CD ARG A 14 11.406 13.212 6.874 1.00 0.00 C ATOM 236 NE ARG A 14 11.307 12.666 8.255 1.00 0.00 N ATOM 237 CZ ARG A 14 10.600 13.290 9.161 1.00 0.00 C ATOM 238 NH1 ARG A 14 10.711 14.583 9.295 1.00 0.00 N ATOM 239 NH2 ARG A 14 9.783 12.625 9.930 1.00 0.00 N ATOM 0 H ARG A 14 8.322 9.688 6.257 1.00 0.00 H new ATOM 0 HA ARG A 14 7.422 12.404 6.316 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.569 11.246 7.202 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.132 11.169 5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.943 13.642 5.342 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.313 13.742 6.974 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.080 12.614 6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 14 11.798 14.229 6.879 1.00 0.00 H new ATOM 0 HE ARG A 14 11.792 11.802 8.496 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.348 15.105 8.694 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.160 15.072 10.001 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.694 11.614 9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.233 13.116 10.635 1.00 0.00 H new ATOM 253 N ALA A 15 8.148 11.282 3.354 1.00 0.00 N ATOM 254 CA ALA A 15 8.094 11.661 1.916 1.00 0.00 C ATOM 255 C ALA A 15 6.720 11.343 1.315 1.00 0.00 C ATOM 256 O ALA A 15 6.227 12.055 0.463 1.00 0.00 O ATOM 257 CB ALA A 15 9.179 10.821 1.243 1.00 0.00 C ATOM 0 H ALA A 15 8.323 10.294 3.535 1.00 0.00 H new ATOM 0 HA ALA A 15 8.253 12.730 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.202 11.044 0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.147 11.056 1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.962 9.763 1.388 1.00 0.00 H new ATOM 263 N SER A 16 6.099 10.275 1.740 1.00 0.00 N ATOM 264 CA SER A 16 4.766 9.914 1.179 1.00 0.00 C ATOM 265 C SER A 16 3.675 10.829 1.738 1.00 0.00 C ATOM 266 O SER A 16 2.522 10.735 1.368 1.00 0.00 O ATOM 267 CB SER A 16 4.524 8.484 1.630 1.00 0.00 C ATOM 268 OG SER A 16 4.297 8.467 3.030 1.00 0.00 O ATOM 0 H SER A 16 6.458 9.638 2.451 1.00 0.00 H new ATOM 0 HA SER A 16 4.743 10.020 0.094 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.665 8.065 1.105 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.384 7.862 1.382 1.00 0.00 H new ATOM 0 HG SER A 16 4.266 7.540 3.345 1.00 0.00 H new ATOM 274 N THR A 17 4.030 11.717 2.618 1.00 0.00 N ATOM 275 CA THR A 17 3.019 12.637 3.194 1.00 0.00 C ATOM 276 C THR A 17 3.452 14.094 2.983 1.00 0.00 C ATOM 277 O THR A 17 2.774 15.014 3.392 1.00 0.00 O ATOM 278 CB THR A 17 2.970 12.298 4.684 1.00 0.00 C ATOM 279 OG1 THR A 17 2.579 10.942 4.847 1.00 0.00 O ATOM 280 CG2 THR A 17 1.963 13.212 5.384 1.00 0.00 C ATOM 0 H THR A 17 4.981 11.845 2.964 1.00 0.00 H new ATOM 0 HA THR A 17 2.042 12.524 2.724 1.00 0.00 H new ATOM 0 HB THR A 17 3.956 12.446 5.124 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.677 10.905 5.228 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.929 12.970 6.446 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.267 14.251 5.259 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.975 13.067 4.947 1.00 0.00 H new ATOM 288 N ILE A 18 4.561 14.310 2.321 1.00 0.00 N ATOM 289 CA ILE A 18 5.010 15.696 2.057 1.00 0.00 C ATOM 290 C ILE A 18 4.949 15.943 0.540 1.00 0.00 C ATOM 291 O ILE A 18 4.732 17.050 0.088 1.00 0.00 O ATOM 292 CB ILE A 18 6.450 15.769 2.602 1.00 0.00 C ATOM 293 CG1 ILE A 18 6.936 17.231 2.653 1.00 0.00 C ATOM 294 CG2 ILE A 18 7.395 14.952 1.716 1.00 0.00 C ATOM 295 CD1 ILE A 18 7.012 17.834 1.246 1.00 0.00 C ATOM 0 H ILE A 18 5.171 13.579 1.954 1.00 0.00 H new ATOM 0 HA ILE A 18 4.392 16.458 2.532 1.00 0.00 H new ATOM 0 HB ILE A 18 6.452 15.356 3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.259 17.822 3.270 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.917 17.275 3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.409 15.012 2.112 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.072 13.911 1.702 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.378 15.350 0.702 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.357 18.866 1.311 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.709 17.255 0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.024 17.810 0.786 1.00 0.00 H new ATOM 307 N GLU A 19 5.125 14.912 -0.249 1.00 0.00 N ATOM 308 CA GLU A 19 5.065 15.083 -1.723 1.00 0.00 C ATOM 309 C GLU A 19 3.695 14.648 -2.250 1.00 0.00 C ATOM 310 O GLU A 19 3.247 15.095 -3.287 1.00 0.00 O ATOM 311 CB GLU A 19 6.157 14.180 -2.283 1.00 0.00 C ATOM 312 CG GLU A 19 7.517 14.610 -1.734 1.00 0.00 C ATOM 313 CD GLU A 19 8.613 13.723 -2.328 1.00 0.00 C ATOM 314 OE1 GLU A 19 8.558 12.524 -2.114 1.00 0.00 O ATOM 315 OE2 GLU A 19 9.489 14.259 -2.987 1.00 0.00 O ATOM 0 H GLU A 19 5.308 13.960 0.070 1.00 0.00 H new ATOM 0 HA GLU A 19 5.209 16.123 -2.017 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.957 13.143 -2.014 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.161 14.232 -3.372 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.707 15.655 -1.981 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.522 14.534 -0.647 1.00 0.00 H new ATOM 322 N MET A 20 3.035 13.769 -1.545 1.00 0.00 N ATOM 323 CA MET A 20 1.695 13.294 -2.004 1.00 0.00 C ATOM 324 C MET A 20 0.747 13.161 -0.804 1.00 0.00 C ATOM 325 O MET A 20 0.312 12.076 -0.483 1.00 0.00 O ATOM 326 CB MET A 20 1.968 11.924 -2.623 1.00 0.00 C ATOM 327 CG MET A 20 0.682 11.374 -3.237 1.00 0.00 C ATOM 328 SD MET A 20 0.982 9.704 -3.869 1.00 0.00 S ATOM 329 CE MET A 20 2.280 10.139 -5.054 1.00 0.00 C ATOM 0 H MET A 20 3.364 13.359 -0.671 1.00 0.00 H new ATOM 0 HA MET A 20 1.223 13.979 -2.708 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.741 12.006 -3.387 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.342 11.238 -1.863 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.111 11.355 -2.490 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.344 12.025 -4.044 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.264 9.435 -5.886 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.107 11.148 -5.429 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.251 10.097 -4.561 1.00 0.00 H new ATOM 339 N PRO A 21 0.463 14.272 -0.174 1.00 0.00 N ATOM 340 CA PRO A 21 -0.435 14.269 1.004 1.00 0.00 C ATOM 341 C PRO A 21 -1.905 14.257 0.573 1.00 0.00 C ATOM 342 O PRO A 21 -2.645 13.348 0.888 1.00 0.00 O ATOM 343 CB PRO A 21 -0.091 15.575 1.713 1.00 0.00 C ATOM 344 CG PRO A 21 0.457 16.478 0.654 1.00 0.00 C ATOM 345 CD PRO A 21 0.949 15.619 -0.487 1.00 0.00 C ATOM 0 HA PRO A 21 -0.303 13.391 1.636 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -0.974 16.011 2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.641 15.410 2.504 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -0.312 17.168 0.307 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.271 17.083 1.053 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.559 15.969 -1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.036 15.641 -0.559 1.00 0.00 H new ATOM 353 N GLN A 22 -2.337 15.265 -0.136 1.00 0.00 N ATOM 354 CA GLN A 22 -3.763 15.315 -0.573 1.00 0.00 C ATOM 355 C GLN A 22 -4.129 14.069 -1.386 1.00 0.00 C ATOM 356 O GLN A 22 -5.218 13.541 -1.270 1.00 0.00 O ATOM 357 CB GLN A 22 -3.877 16.567 -1.434 1.00 0.00 C ATOM 358 CG GLN A 22 -3.556 17.808 -0.592 1.00 0.00 C ATOM 359 CD GLN A 22 -3.692 19.090 -1.431 1.00 0.00 C ATOM 360 OE1 GLN A 22 -4.042 19.029 -2.693 1.00 0.00 O flip ATOM 361 NE2 GLN A 22 -3.474 20.174 -0.926 1.00 0.00 N flip ATOM 0 H GLN A 22 -1.765 16.056 -0.432 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.443 15.342 0.278 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.191 16.502 -2.279 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.883 16.646 -1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.229 17.856 0.264 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.543 17.733 -0.197 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.201 20.234 0.055 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.564 21.024 -1.483 1.00 0.00 H new ATOM 370 N GLN A 23 -3.236 13.598 -2.210 1.00 0.00 N ATOM 371 CA GLN A 23 -3.541 12.394 -3.028 1.00 0.00 C ATOM 372 C GLN A 23 -3.462 11.133 -2.165 1.00 0.00 C ATOM 373 O GLN A 23 -4.347 10.300 -2.194 1.00 0.00 O ATOM 374 CB GLN A 23 -2.483 12.377 -4.120 1.00 0.00 C ATOM 375 CG GLN A 23 -2.716 11.182 -5.047 1.00 0.00 C ATOM 376 CD GLN A 23 -1.659 11.180 -6.153 1.00 0.00 C ATOM 377 OE1 GLN A 23 -0.479 11.096 -5.880 1.00 0.00 O ATOM 378 NE2 GLN A 23 -2.035 11.274 -7.399 1.00 0.00 N ATOM 0 H GLN A 23 -2.308 13.996 -2.352 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.547 12.421 -3.446 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.521 13.305 -4.691 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.489 12.316 -3.676 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.666 10.253 -4.479 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.714 11.235 -5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.026 11.345 -7.629 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.338 11.277 -8.143 1.00 0.00 H new ATOM 387 N ALA A 24 -2.421 10.981 -1.386 1.00 0.00 N ATOM 388 CA ALA A 24 -2.319 9.770 -0.519 1.00 0.00 C ATOM 389 C ALA A 24 -3.595 9.630 0.308 1.00 0.00 C ATOM 390 O ALA A 24 -4.130 8.552 0.472 1.00 0.00 O ATOM 391 CB ALA A 24 -1.120 10.017 0.394 1.00 0.00 C ATOM 0 H ALA A 24 -1.644 11.638 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.196 8.855 -1.099 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.987 9.164 1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.223 10.148 -0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.293 10.915 0.986 1.00 0.00 H new ATOM 397 N ARG A 25 -4.096 10.725 0.817 1.00 0.00 N ATOM 398 CA ARG A 25 -5.348 10.665 1.617 1.00 0.00 C ATOM 399 C ARG A 25 -6.453 10.016 0.785 1.00 0.00 C ATOM 400 O ARG A 25 -7.286 9.288 1.290 1.00 0.00 O ATOM 401 CB ARG A 25 -5.688 12.116 1.929 1.00 0.00 C ATOM 402 CG ARG A 25 -6.999 12.181 2.714 1.00 0.00 C ATOM 403 CD ARG A 25 -7.340 13.643 3.019 1.00 0.00 C ATOM 404 NE ARG A 25 -8.642 13.598 3.746 1.00 0.00 N ATOM 405 CZ ARG A 25 -9.708 13.125 3.156 1.00 0.00 C ATOM 406 NH1 ARG A 25 -10.244 13.778 2.161 1.00 0.00 N ATOM 407 NH2 ARG A 25 -10.235 12.002 3.560 1.00 0.00 N ATOM 0 H ARG A 25 -3.691 11.655 0.712 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.240 10.075 2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.884 12.572 2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.778 12.685 1.004 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.803 11.721 2.139 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.908 11.616 3.642 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.565 14.109 3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.421 14.228 2.103 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.700 13.937 4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.831 14.656 1.845 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.076 13.411 1.699 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.815 11.492 4.337 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.067 11.634 3.099 1.00 0.00 H new ATOM 421 N GLN A 26 -6.456 10.273 -0.494 1.00 0.00 N ATOM 422 CA GLN A 26 -7.488 9.676 -1.376 1.00 0.00 C ATOM 423 C GLN A 26 -7.120 8.229 -1.704 1.00 0.00 C ATOM 424 O GLN A 26 -7.914 7.322 -1.554 1.00 0.00 O ATOM 425 CB GLN A 26 -7.464 10.532 -2.635 1.00 0.00 C ATOM 426 CG GLN A 26 -7.774 11.983 -2.268 1.00 0.00 C ATOM 427 CD GLN A 26 -9.158 12.061 -1.619 1.00 0.00 C ATOM 428 OE1 GLN A 26 -10.149 11.715 -2.230 1.00 0.00 O ATOM 429 NE2 GLN A 26 -9.266 12.498 -0.394 1.00 0.00 N ATOM 0 H GLN A 26 -5.782 10.876 -0.966 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.475 9.657 -0.913 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.487 10.467 -3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -8.196 10.163 -3.353 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.017 12.366 -1.583 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.743 12.609 -3.160 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.434 12.789 0.119 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.183 12.549 0.050 1.00 0.00 H new ATOM 438 N ASN A 27 -5.915 8.012 -2.153 1.00 0.00 N ATOM 439 CA ASN A 27 -5.476 6.631 -2.494 1.00 0.00 C ATOM 440 C ASN A 27 -5.541 5.726 -1.261 1.00 0.00 C ATOM 441 O ASN A 27 -5.704 4.527 -1.367 1.00 0.00 O ATOM 442 CB ASN A 27 -4.038 6.784 -2.966 1.00 0.00 C ATOM 443 CG ASN A 27 -3.990 7.696 -4.192 1.00 0.00 C ATOM 444 OD1 ASN A 27 -4.401 8.839 -4.132 1.00 0.00 O ATOM 445 ND2 ASN A 27 -3.498 7.238 -5.310 1.00 0.00 N ATOM 0 H ASN A 27 -5.212 8.736 -2.299 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.112 6.174 -3.252 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.426 7.201 -2.167 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.620 5.808 -3.211 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.458 7.839 -6.134 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.153 6.279 -5.361 1.00 0.00 H new ATOM 452 N LEU A 28 -5.410 6.291 -0.091 1.00 0.00 N ATOM 453 CA LEU A 28 -5.458 5.463 1.148 1.00 0.00 C ATOM 454 C LEU A 28 -6.743 4.632 1.170 1.00 0.00 C ATOM 455 O LEU A 28 -6.773 3.530 1.679 1.00 0.00 O ATOM 456 CB LEU A 28 -5.428 6.477 2.292 1.00 0.00 C ATOM 457 CG LEU A 28 -5.272 5.773 3.652 1.00 0.00 C ATOM 458 CD1 LEU A 28 -6.541 4.988 4.005 1.00 0.00 C ATOM 459 CD2 LEU A 28 -4.070 4.826 3.611 1.00 0.00 C ATOM 0 H LEU A 28 -5.272 7.290 0.060 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.632 4.755 1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.603 7.174 2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.346 7.064 2.286 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.110 6.531 4.418 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.409 4.498 4.970 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.389 5.671 4.058 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.728 4.236 3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.964 4.330 4.576 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.223 4.078 2.833 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.166 5.395 3.394 1.00 0.00 H new ATOM 471 N GLN A 29 -7.807 5.154 0.624 1.00 0.00 N ATOM 472 CA GLN A 29 -9.088 4.394 0.615 1.00 0.00 C ATOM 473 C GLN A 29 -8.910 3.055 -0.104 1.00 0.00 C ATOM 474 O GLN A 29 -9.387 2.031 0.343 1.00 0.00 O ATOM 475 CB GLN A 29 -10.068 5.286 -0.138 1.00 0.00 C ATOM 476 CG GLN A 29 -10.274 6.594 0.629 1.00 0.00 C ATOM 477 CD GLN A 29 -10.969 6.337 1.976 1.00 0.00 C ATOM 478 OE1 GLN A 29 -11.432 5.149 2.273 1.00 0.00 O flip ATOM 479 NE2 GLN A 29 -11.121 7.250 2.764 1.00 0.00 N flip ATOM 0 H GLN A 29 -7.844 6.073 0.184 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.438 4.162 1.621 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.688 5.496 -1.138 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.021 4.772 -0.261 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.311 7.076 0.798 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.874 7.280 0.031 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.764 8.180 2.543 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.605 7.087 3.647 1.00 0.00 H new ATOM 488 N ASN A 30 -8.231 3.053 -1.220 1.00 0.00 N ATOM 489 CA ASN A 30 -8.028 1.782 -1.969 1.00 0.00 C ATOM 490 C ASN A 30 -7.125 0.829 -1.184 1.00 0.00 C ATOM 491 O ASN A 30 -7.396 -0.350 -1.076 1.00 0.00 O ATOM 492 CB ASN A 30 -7.361 2.196 -3.272 1.00 0.00 C ATOM 493 CG ASN A 30 -7.089 0.956 -4.126 1.00 0.00 C ATOM 494 OD1 ASN A 30 -8.003 0.245 -4.494 1.00 0.00 O ATOM 495 ND2 ASN A 30 -5.861 0.664 -4.460 1.00 0.00 N ATOM 0 H ASN A 30 -7.808 3.878 -1.645 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.966 1.254 -2.137 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.001 2.891 -3.815 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.427 2.719 -3.064 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.670 -0.160 -5.029 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.093 1.260 -4.152 1.00 0.00 H new ATOM 502 N LEU A 31 -6.048 1.324 -0.639 1.00 0.00 N ATOM 503 CA LEU A 31 -5.133 0.437 0.134 1.00 0.00 C ATOM 504 C LEU A 31 -5.919 -0.326 1.204 1.00 0.00 C ATOM 505 O LEU A 31 -5.595 -1.445 1.549 1.00 0.00 O ATOM 506 CB LEU A 31 -4.119 1.370 0.777 1.00 0.00 C ATOM 507 CG LEU A 31 -3.109 0.551 1.579 1.00 0.00 C ATOM 508 CD1 LEU A 31 -2.381 -0.413 0.640 1.00 0.00 C ATOM 509 CD2 LEU A 31 -2.092 1.490 2.231 1.00 0.00 C ATOM 0 H LEU A 31 -5.762 2.302 -0.695 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.650 -0.308 -0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.606 1.950 0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.626 2.081 1.429 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.630 -0.013 2.353 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.659 -0.999 1.209 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.104 -1.082 0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.860 0.154 -0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.372 0.905 2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.570 2.054 1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.609 2.181 2.897 1.00 0.00 H new ATOM 521 N PHE A 32 -6.952 0.275 1.730 1.00 0.00 N ATOM 522 CA PHE A 32 -7.762 -0.405 2.772 1.00 0.00 C ATOM 523 C PHE A 32 -8.638 -1.483 2.132 1.00 0.00 C ATOM 524 O PHE A 32 -8.492 -2.659 2.402 1.00 0.00 O ATOM 525 CB PHE A 32 -8.633 0.702 3.382 1.00 0.00 C ATOM 526 CG PHE A 32 -9.477 0.175 4.539 1.00 0.00 C ATOM 527 CD1 PHE A 32 -9.346 -1.149 4.999 1.00 0.00 C ATOM 528 CD2 PHE A 32 -10.395 1.034 5.158 1.00 0.00 C ATOM 529 CE1 PHE A 32 -10.131 -1.603 6.065 1.00 0.00 C ATOM 530 CE2 PHE A 32 -11.178 0.578 6.225 1.00 0.00 C ATOM 531 CZ PHE A 32 -11.046 -0.740 6.679 1.00 0.00 C ATOM 0 H PHE A 32 -7.268 1.212 1.479 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.144 -0.898 3.523 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -7.997 1.514 3.734 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -9.285 1.118 2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -8.638 -1.816 4.528 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -10.499 2.051 4.811 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.031 -2.620 6.414 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -11.885 1.243 6.699 1.00 0.00 H new ATOM 0 HZ PHE A 32 -11.650 -1.091 7.503 1.00 0.00 H new ATOM 541 N ILE A 33 -9.547 -1.089 1.282 1.00 0.00 N ATOM 542 CA ILE A 33 -10.435 -2.086 0.621 1.00 0.00 C ATOM 543 C ILE A 33 -9.592 -3.167 -0.060 1.00 0.00 C ATOM 544 O ILE A 33 -9.961 -4.325 -0.099 1.00 0.00 O ATOM 545 CB ILE A 33 -11.228 -1.285 -0.414 1.00 0.00 C ATOM 546 CG1 ILE A 33 -12.214 -2.213 -1.128 1.00 0.00 C ATOM 547 CG2 ILE A 33 -10.269 -0.672 -1.436 1.00 0.00 C ATOM 548 CD1 ILE A 33 -13.185 -2.812 -0.108 1.00 0.00 C ATOM 0 H ILE A 33 -9.713 -0.118 1.017 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.091 -2.594 1.328 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.776 -0.487 0.087 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -12.765 -1.659 -1.888 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -11.674 -3.008 -1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -10.837 -0.102 -2.172 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -9.569 -0.010 -0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.717 -1.466 -1.939 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -13.886 -3.472 -0.618 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -12.627 -3.380 0.636 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -13.735 -2.010 0.385 1.00 0.00 H new ATOM 560 N ASN A 34 -8.459 -2.798 -0.597 1.00 0.00 N ATOM 561 CA ASN A 34 -7.591 -3.799 -1.273 1.00 0.00 C ATOM 562 C ASN A 34 -6.973 -4.747 -0.243 1.00 0.00 C ATOM 563 O ASN A 34 -7.053 -5.954 -0.366 1.00 0.00 O ATOM 564 CB ASN A 34 -6.502 -2.973 -1.962 1.00 0.00 C ATOM 565 CG ASN A 34 -5.540 -3.905 -2.700 1.00 0.00 C ATOM 566 OD1 ASN A 34 -5.943 -4.643 -3.576 1.00 0.00 O ATOM 567 ND2 ASN A 34 -4.275 -3.900 -2.381 1.00 0.00 N ATOM 0 H ASN A 34 -8.099 -1.844 -0.595 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.145 -4.417 -1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.953 -2.271 -2.663 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.958 -2.383 -1.225 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.624 -4.516 -2.868 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.937 -3.280 -1.645 1.00 0.00 H new ATOM 574 N PHE A 35 -6.349 -4.209 0.770 1.00 0.00 N ATOM 575 CA PHE A 35 -5.719 -5.077 1.807 1.00 0.00 C ATOM 576 C PHE A 35 -6.778 -5.932 2.507 1.00 0.00 C ATOM 577 O PHE A 35 -6.512 -7.038 2.932 1.00 0.00 O ATOM 578 CB PHE A 35 -5.074 -4.105 2.794 1.00 0.00 C ATOM 579 CG PHE A 35 -4.396 -4.886 3.897 1.00 0.00 C ATOM 580 CD1 PHE A 35 -3.368 -5.784 3.588 1.00 0.00 C ATOM 581 CD2 PHE A 35 -4.796 -4.710 5.227 1.00 0.00 C ATOM 582 CE1 PHE A 35 -2.740 -6.507 4.609 1.00 0.00 C ATOM 583 CE2 PHE A 35 -4.168 -5.433 6.249 1.00 0.00 C ATOM 584 CZ PHE A 35 -3.139 -6.332 5.938 1.00 0.00 C ATOM 0 H PHE A 35 -6.248 -3.206 0.925 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.993 -5.768 1.379 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.348 -3.476 2.280 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.830 -3.442 3.215 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.059 -5.919 2.562 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -5.589 -4.017 5.465 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.947 -7.200 4.370 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.476 -5.298 7.275 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.654 -6.890 6.725 1.00 0.00 H new ATOM 594 N CYS A 36 -7.973 -5.426 2.634 1.00 0.00 N ATOM 595 CA CYS A 36 -9.046 -6.206 3.312 1.00 0.00 C ATOM 596 C CYS A 36 -9.432 -7.434 2.481 1.00 0.00 C ATOM 597 O CYS A 36 -9.568 -8.525 2.997 1.00 0.00 O ATOM 598 CB CYS A 36 -10.225 -5.239 3.413 1.00 0.00 C ATOM 599 SG CYS A 36 -11.621 -6.070 4.211 1.00 0.00 S ATOM 0 H CYS A 36 -8.253 -4.505 2.297 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.729 -6.577 4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.938 -4.357 3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.513 -4.895 2.420 1.00 0.00 H new ATOM 0 HG CYS A 36 -12.623 -5.247 4.299 1.00 0.00 H new ATOM 605 N LEU A 37 -9.622 -7.263 1.201 1.00 0.00 N ATOM 606 CA LEU A 37 -10.015 -8.418 0.346 1.00 0.00 C ATOM 607 C LEU A 37 -8.832 -9.363 0.105 1.00 0.00 C ATOM 608 O LEU A 37 -8.953 -10.563 0.239 1.00 0.00 O ATOM 609 CB LEU A 37 -10.484 -7.795 -0.963 1.00 0.00 C ATOM 610 CG LEU A 37 -11.690 -6.895 -0.687 1.00 0.00 C ATOM 611 CD1 LEU A 37 -12.216 -6.356 -2.008 1.00 0.00 C ATOM 612 CD2 LEU A 37 -12.798 -7.704 -0.001 1.00 0.00 C ATOM 0 H LEU A 37 -9.522 -6.374 0.711 1.00 0.00 H new ATOM 0 HA LEU A 37 -10.790 -9.023 0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.678 -7.216 -1.413 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.752 -8.575 -1.675 1.00 0.00 H new ATOM 0 HG LEU A 37 -11.388 -6.073 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -13.076 -5.713 -1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -11.434 -5.781 -2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -12.516 -7.187 -2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -13.654 -7.057 0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -13.103 -8.525 -0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -12.425 -8.105 0.942 1.00 0.00 H new ATOM 624 N ILE A 38 -7.695 -8.839 -0.259 1.00 0.00 N ATOM 625 CA ILE A 38 -6.519 -9.725 -0.512 1.00 0.00 C ATOM 626 C ILE A 38 -6.180 -10.530 0.747 1.00 0.00 C ATOM 627 O ILE A 38 -5.621 -11.606 0.674 1.00 0.00 O ATOM 628 CB ILE A 38 -5.374 -8.777 -0.869 1.00 0.00 C ATOM 629 CG1 ILE A 38 -4.123 -9.590 -1.205 1.00 0.00 C ATOM 630 CG2 ILE A 38 -5.078 -7.865 0.317 1.00 0.00 C ATOM 631 CD1 ILE A 38 -4.415 -10.510 -2.390 1.00 0.00 C ATOM 0 H ILE A 38 -7.527 -7.842 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.711 -10.446 -1.306 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.660 -8.174 -1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.296 -8.922 -1.445 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.816 -10.179 -0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.262 -7.189 0.062 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.967 -7.284 0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.793 -8.469 1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.523 -11.089 -2.629 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.229 -11.187 -2.133 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.701 -9.910 -3.254 1.00 0.00 H new ATOM 643 N LEU A 39 -6.516 -10.020 1.900 1.00 0.00 N ATOM 644 CA LEU A 39 -6.218 -10.746 3.154 1.00 0.00 C ATOM 645 C LEU A 39 -7.100 -11.997 3.274 1.00 0.00 C ATOM 646 O LEU A 39 -6.813 -12.898 4.038 1.00 0.00 O ATOM 647 CB LEU A 39 -6.543 -9.735 4.254 1.00 0.00 C ATOM 648 CG LEU A 39 -6.451 -10.417 5.611 1.00 0.00 C ATOM 649 CD1 LEU A 39 -5.035 -10.955 5.825 1.00 0.00 C ATOM 650 CD2 LEU A 39 -6.798 -9.418 6.716 1.00 0.00 C ATOM 0 H LEU A 39 -6.988 -9.124 2.022 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.188 -11.098 3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -5.849 -8.896 4.209 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.544 -9.329 4.106 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.157 -11.247 5.644 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.974 -11.442 6.798 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.798 -11.676 5.043 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.323 -10.131 5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.731 -9.911 7.686 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.099 -8.583 6.684 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.812 -9.048 6.566 1.00 0.00 H new ATOM 662 N ILE A 40 -8.170 -12.057 2.530 1.00 0.00 N ATOM 663 CA ILE A 40 -9.062 -13.245 2.609 1.00 0.00 C ATOM 664 C ILE A 40 -9.203 -13.913 1.236 1.00 0.00 C ATOM 665 O ILE A 40 -9.549 -15.073 1.135 1.00 0.00 O ATOM 666 CB ILE A 40 -10.414 -12.702 3.076 1.00 0.00 C ATOM 667 CG1 ILE A 40 -10.946 -11.697 2.050 1.00 0.00 C ATOM 668 CG2 ILE A 40 -10.245 -12.008 4.428 1.00 0.00 C ATOM 669 CD1 ILE A 40 -12.309 -11.173 2.503 1.00 0.00 C ATOM 0 H ILE A 40 -8.464 -11.335 1.872 1.00 0.00 H new ATOM 0 HA ILE A 40 -8.666 -14.001 3.287 1.00 0.00 H new ATOM 0 HB ILE A 40 -11.120 -13.526 3.175 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.245 -10.869 1.940 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.034 -12.172 1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.208 -11.621 4.761 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -9.869 -12.723 5.159 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.538 -11.185 4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -12.685 -10.458 1.771 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.008 -12.005 2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -12.207 -10.682 3.471 1.00 0.00 H new ATOM 681 N PHE A 41 -8.948 -13.188 0.181 1.00 0.00 N ATOM 682 CA PHE A 41 -9.079 -13.780 -1.179 1.00 0.00 C ATOM 683 C PHE A 41 -8.086 -14.933 -1.361 1.00 0.00 C ATOM 684 O PHE A 41 -8.312 -15.840 -2.137 1.00 0.00 O ATOM 685 CB PHE A 41 -8.751 -12.637 -2.139 1.00 0.00 C ATOM 686 CG PHE A 41 -8.944 -13.102 -3.562 1.00 0.00 C ATOM 687 CD1 PHE A 41 -10.200 -13.554 -3.983 1.00 0.00 C ATOM 688 CD2 PHE A 41 -7.871 -13.079 -4.459 1.00 0.00 C ATOM 689 CE1 PHE A 41 -10.383 -13.983 -5.303 1.00 0.00 C ATOM 690 CE2 PHE A 41 -8.054 -13.507 -5.779 1.00 0.00 C ATOM 691 CZ PHE A 41 -9.309 -13.959 -6.201 1.00 0.00 C ATOM 0 H PHE A 41 -8.655 -12.211 0.203 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.073 -14.191 -1.353 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.394 -11.781 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -7.723 -12.306 -1.990 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.028 -13.572 -3.290 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.902 -12.731 -4.133 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.352 -14.332 -5.628 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.226 -13.488 -6.472 1.00 0.00 H new ATOM 0 HZ PHE A 41 -9.449 -14.289 -7.220 1.00 0.00 H new ATOM 701 N LEU A 42 -6.988 -14.906 -0.655 1.00 0.00 N ATOM 702 CA LEU A 42 -5.986 -16.000 -0.798 1.00 0.00 C ATOM 703 C LEU A 42 -6.633 -17.358 -0.514 1.00 0.00 C ATOM 704 O LEU A 42 -6.250 -18.364 -1.074 1.00 0.00 O ATOM 705 CB LEU A 42 -4.900 -15.692 0.235 1.00 0.00 C ATOM 706 CG LEU A 42 -4.242 -14.353 -0.096 1.00 0.00 C ATOM 707 CD1 LEU A 42 -3.154 -14.052 0.936 1.00 0.00 C ATOM 708 CD2 LEU A 42 -3.616 -14.422 -1.492 1.00 0.00 C ATOM 0 H LEU A 42 -6.742 -14.175 0.013 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.579 -16.051 -1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.334 -15.658 1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.152 -16.485 0.239 1.00 0.00 H new ATOM 0 HG LEU A 42 -4.993 -13.564 -0.074 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.684 -13.097 0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.599 -14.003 1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.403 -14.842 0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -3.147 -13.467 -1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.864 -15.211 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.391 -14.637 -2.228 1.00 0.00 H new ATOM 720 N LEU A 43 -7.612 -17.396 0.346 1.00 0.00 N ATOM 721 CA LEU A 43 -8.283 -18.687 0.650 1.00 0.00 C ATOM 722 C LEU A 43 -9.471 -18.854 -0.300 1.00 0.00 C ATOM 723 O LEU A 43 -9.774 -19.941 -0.746 1.00 0.00 O ATOM 724 CB LEU A 43 -8.743 -18.558 2.111 1.00 0.00 C ATOM 725 CG LEU A 43 -9.230 -19.912 2.651 1.00 0.00 C ATOM 726 CD1 LEU A 43 -10.499 -20.357 1.920 1.00 0.00 C ATOM 727 CD2 LEU A 43 -8.131 -20.962 2.469 1.00 0.00 C ATOM 0 H LEU A 43 -7.976 -16.588 0.851 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.639 -19.557 0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -7.921 -18.191 2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.545 -17.824 2.181 1.00 0.00 H new ATOM 0 HG LEU A 43 -9.460 -19.805 3.711 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.829 -21.318 2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.283 -19.615 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.290 -20.456 0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -8.478 -21.922 2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -7.892 -21.059 1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.239 -20.654 3.015 1.00 0.00 H new ATOM 739 N LEU A 44 -10.140 -17.780 -0.613 1.00 0.00 N ATOM 740 CA LEU A 44 -11.300 -17.862 -1.533 1.00 0.00 C ATOM 741 C LEU A 44 -10.875 -18.550 -2.836 1.00 0.00 C ATOM 742 O LEU A 44 -11.618 -19.318 -3.411 1.00 0.00 O ATOM 743 CB LEU A 44 -11.686 -16.400 -1.775 1.00 0.00 C ATOM 744 CG LEU A 44 -13.081 -16.328 -2.390 1.00 0.00 C ATOM 745 CD1 LEU A 44 -13.526 -14.865 -2.474 1.00 0.00 C ATOM 746 CD2 LEU A 44 -13.067 -16.930 -3.796 1.00 0.00 C ATOM 0 H LEU A 44 -9.929 -16.844 -0.267 1.00 0.00 H new ATOM 0 HA LEU A 44 -12.133 -18.441 -1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -11.664 -15.848 -0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -10.961 -15.928 -2.439 1.00 0.00 H new ATOM 0 HG LEU A 44 -13.774 -16.891 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -14.522 -14.812 -2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -13.547 -14.433 -1.473 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -12.826 -14.307 -3.095 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -14.067 -16.874 -4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -12.371 -16.373 -4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -12.753 -17.973 -3.742 1.00 0.00 H new ATOM 758 N ILE A 45 -9.685 -18.278 -3.304 1.00 0.00 N ATOM 759 CA ILE A 45 -9.219 -18.916 -4.567 1.00 0.00 C ATOM 760 C ILE A 45 -8.898 -20.396 -4.325 1.00 0.00 C ATOM 761 O ILE A 45 -8.983 -21.212 -5.219 1.00 0.00 O ATOM 762 CB ILE A 45 -7.955 -18.149 -4.971 1.00 0.00 C ATOM 763 CG1 ILE A 45 -6.869 -18.339 -3.908 1.00 0.00 C ATOM 764 CG2 ILE A 45 -8.282 -16.660 -5.097 1.00 0.00 C ATOM 765 CD1 ILE A 45 -5.598 -17.606 -4.340 1.00 0.00 C ATOM 0 H ILE A 45 -9.018 -17.643 -2.866 1.00 0.00 H new ATOM 0 HA ILE A 45 -9.978 -18.878 -5.348 1.00 0.00 H new ATOM 0 HB ILE A 45 -7.595 -18.530 -5.927 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -7.214 -17.956 -2.948 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -6.661 -19.400 -3.771 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -7.384 -16.113 -5.384 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -9.051 -16.519 -5.857 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -8.645 -16.285 -4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -4.825 -17.741 -3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -5.250 -18.010 -5.291 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -5.812 -16.543 -4.454 1.00 0.00 H new ATOM 777 N CYS A 46 -8.526 -20.745 -3.125 1.00 0.00 N ATOM 778 CA CYS A 46 -8.198 -22.170 -2.833 1.00 0.00 C ATOM 779 C CYS A 46 -9.393 -23.077 -3.144 1.00 0.00 C ATOM 780 O CYS A 46 -9.244 -24.267 -3.324 1.00 0.00 O ATOM 781 CB CYS A 46 -7.865 -22.207 -1.347 1.00 0.00 C ATOM 782 SG CYS A 46 -6.398 -21.198 -1.030 1.00 0.00 S ATOM 0 H CYS A 46 -8.435 -20.107 -2.334 1.00 0.00 H new ATOM 0 HA CYS A 46 -7.370 -22.530 -3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.708 -21.834 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -7.688 -23.234 -1.029 1.00 0.00 H new ATOM 0 HG CYS A 46 -6.689 -19.943 -1.202 1.00 0.00 H new ATOM 788 N ILE A 47 -10.576 -22.526 -3.213 1.00 0.00 N ATOM 789 CA ILE A 47 -11.769 -23.358 -3.515 1.00 0.00 C ATOM 790 C ILE A 47 -11.804 -23.701 -5.011 1.00 0.00 C ATOM 791 O ILE A 47 -11.826 -24.854 -5.392 1.00 0.00 O ATOM 792 CB ILE A 47 -12.980 -22.496 -3.111 1.00 0.00 C ATOM 793 CG1 ILE A 47 -13.096 -22.414 -1.581 1.00 0.00 C ATOM 794 CG2 ILE A 47 -14.266 -23.106 -3.671 1.00 0.00 C ATOM 795 CD1 ILE A 47 -11.899 -21.672 -0.985 1.00 0.00 C ATOM 0 H ILE A 47 -10.764 -21.533 -3.072 1.00 0.00 H new ATOM 0 HA ILE A 47 -11.763 -24.306 -2.977 1.00 0.00 H new ATOM 0 HB ILE A 47 -12.836 -21.495 -3.517 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.019 -21.902 -1.309 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -13.153 -23.419 -1.162 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -15.117 -22.490 -3.381 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -14.204 -23.150 -4.758 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -14.394 -24.113 -3.274 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -12.002 -21.626 0.099 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -10.980 -22.200 -1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -11.860 -20.660 -1.389 1.00 0.00 H new ATOM 807 N ILE A 48 -11.809 -22.708 -5.858 1.00 0.00 N ATOM 808 CA ILE A 48 -11.841 -22.980 -7.321 1.00 0.00 C ATOM 809 C ILE A 48 -10.598 -23.783 -7.706 1.00 0.00 C ATOM 810 O ILE A 48 -10.628 -24.601 -8.602 1.00 0.00 O ATOM 811 CB ILE A 48 -11.864 -21.590 -7.981 1.00 0.00 C ATOM 812 CG1 ILE A 48 -12.089 -21.711 -9.502 1.00 0.00 C ATOM 813 CG2 ILE A 48 -10.543 -20.866 -7.718 1.00 0.00 C ATOM 814 CD1 ILE A 48 -10.894 -22.385 -10.187 1.00 0.00 C ATOM 0 H ILE A 48 -11.792 -21.721 -5.599 1.00 0.00 H new ATOM 0 HA ILE A 48 -12.702 -23.569 -7.638 1.00 0.00 H new ATOM 0 HB ILE A 48 -12.686 -21.020 -7.549 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -12.994 -22.287 -9.694 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -12.245 -20.720 -9.929 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -10.567 -19.883 -8.188 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -10.399 -20.751 -6.644 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -9.720 -21.447 -8.134 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -11.082 -22.456 -11.258 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -9.995 -21.794 -10.015 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -10.755 -23.385 -9.776 1.00 0.00 H new ATOM 826 N VAL A 49 -9.510 -23.566 -7.022 1.00 0.00 N ATOM 827 CA VAL A 49 -8.274 -24.332 -7.339 1.00 0.00 C ATOM 828 C VAL A 49 -8.431 -25.769 -6.839 1.00 0.00 C ATOM 829 O VAL A 49 -7.904 -26.703 -7.414 1.00 0.00 O ATOM 830 CB VAL A 49 -7.152 -23.617 -6.584 1.00 0.00 C ATOM 831 CG1 VAL A 49 -5.832 -24.355 -6.818 1.00 0.00 C ATOM 832 CG2 VAL A 49 -7.027 -22.179 -7.092 1.00 0.00 C ATOM 0 H VAL A 49 -9.423 -22.894 -6.260 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.067 -24.376 -8.408 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.382 -23.606 -5.519 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.031 -23.847 -6.281 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.919 -25.380 -6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.605 -24.365 -7.884 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.227 -21.671 -6.553 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.798 -22.188 -8.158 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -7.967 -21.652 -6.928 1.00 0.00 H new ATOM 842 N MET A 50 -9.155 -25.949 -5.767 1.00 0.00 N ATOM 843 CA MET A 50 -9.358 -27.309 -5.218 1.00 0.00 C ATOM 844 C MET A 50 -10.037 -28.212 -6.250 1.00 0.00 C ATOM 845 O MET A 50 -9.977 -29.423 -6.164 1.00 0.00 O ATOM 846 CB MET A 50 -10.263 -27.090 -4.018 1.00 0.00 C ATOM 847 CG MET A 50 -10.445 -28.407 -3.288 1.00 0.00 C ATOM 848 SD MET A 50 -11.439 -28.146 -1.798 1.00 0.00 S ATOM 849 CE MET A 50 -12.901 -27.466 -2.617 1.00 0.00 C ATOM 0 H MET A 50 -9.616 -25.202 -5.248 1.00 0.00 H new ATOM 0 HA MET A 50 -8.421 -27.800 -4.953 1.00 0.00 H new ATOM 0 HB2 MET A 50 -9.828 -26.346 -3.350 1.00 0.00 H new ATOM 0 HB3 MET A 50 -11.229 -26.702 -4.341 1.00 0.00 H new ATOM 0 HG2 MET A 50 -10.933 -29.131 -3.940 1.00 0.00 H new ATOM 0 HG3 MET A 50 -9.474 -28.823 -3.021 1.00 0.00 H new ATOM 0 HE1 MET A 50 -13.771 -27.591 -1.972 1.00 0.00 H new ATOM 0 HE2 MET A 50 -12.746 -26.406 -2.816 1.00 0.00 H new ATOM 0 HE3 MET A 50 -13.069 -27.991 -3.557 1.00 0.00 H new ATOM 859 N LEU A 51 -10.687 -27.634 -7.223 1.00 0.00 N ATOM 860 CA LEU A 51 -11.372 -28.466 -8.253 1.00 0.00 C ATOM 861 C LEU A 51 -10.471 -28.658 -9.480 1.00 0.00 C ATOM 862 O LEU A 51 -10.914 -29.112 -10.517 1.00 0.00 O ATOM 863 CB LEU A 51 -12.627 -27.676 -8.625 1.00 0.00 C ATOM 864 CG LEU A 51 -13.496 -27.484 -7.381 1.00 0.00 C ATOM 865 CD1 LEU A 51 -14.750 -26.689 -7.751 1.00 0.00 C ATOM 866 CD2 LEU A 51 -13.902 -28.851 -6.826 1.00 0.00 C ATOM 0 H LEU A 51 -10.773 -26.626 -7.349 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.609 -29.464 -7.883 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.350 -26.707 -9.041 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -13.188 -28.205 -9.395 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.932 -26.939 -6.625 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -15.369 -26.552 -6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -14.460 -25.715 -8.145 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.315 -27.233 -8.508 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.521 -28.714 -5.939 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.466 -29.398 -7.582 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -13.008 -29.416 -6.561 1.00 0.00 H new ATOM 878 N LEU A 52 -9.214 -28.323 -9.374 1.00 0.00 N ATOM 879 CA LEU A 52 -8.299 -28.498 -10.540 1.00 0.00 C ATOM 880 C LEU A 52 -7.260 -29.581 -10.235 1.00 0.00 C ATOM 881 O LEU A 52 -6.881 -30.287 -11.155 1.00 0.00 O ATOM 882 CB LEU A 52 -7.620 -27.140 -10.723 1.00 0.00 C ATOM 883 CG LEU A 52 -8.677 -26.071 -11.015 1.00 0.00 C ATOM 884 CD1 LEU A 52 -7.989 -24.719 -11.217 1.00 0.00 C ATOM 885 CD2 LEU A 52 -9.446 -26.444 -12.284 1.00 0.00 C ATOM 886 OXT LEU A 52 -6.860 -29.681 -9.087 1.00 0.00 O ATOM 0 H LEU A 52 -8.782 -27.937 -8.535 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.831 -28.809 -11.439 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.062 -26.878 -9.824 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.902 -27.189 -11.542 1.00 0.00 H new ATOM 0 HG LEU A 52 -9.370 -26.007 -10.176 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -8.739 -23.956 -11.425 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -7.440 -24.451 -10.314 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -7.296 -24.785 -12.056 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -10.198 -25.683 -12.491 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -8.754 -26.508 -13.123 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -9.935 -27.408 -12.143 1.00 0.00 H new