USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 486 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 42 MET CE :methyl -159:sc= -0.354 (180deg=-1.78!) USER MOD Set 1.2: A 56 HIS : no HD1:sc=-0.00524 X(o=-0.36,f=-0.64) USER MOD Set 2.1: A 27 THR OG1 : rot -37:sc= 0.467 USER MOD Set 2.2: A 28 THR OG1 : rot 82:sc= 0.98 USER MOD Single : A 8 CYS SG : rot 180:sc= -1.27 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 70:sc= 0.0376 USER MOD Single : A 20 SER OG : rot -4:sc= 0.591 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 171:sc= 0.435 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.235 K(o=-0.23,f=-2.1!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -2.32 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.369 X(o=-0.37,f=-0.052) USER MOD Single : A 39 HIS : no HD1:sc=-0.000454 X(o=-0.00045,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot -80:sc= 0.454 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.7!) USER MOD Single : A 60 LYS NZ :NH3+ -114:sc=-8.25e-05 (180deg=-0.159) USER MOD Single : A 65 HIS :FLIP no HE2:sc= -0.108 F(o=-0.7,f=-0.11) USER MOD Single : A 67 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -8.000 8.689 -1.487 1.00 0.00 N ATOM 42 CA CYS A 8 -6.840 7.962 -2.095 1.00 0.00 C ATOM 43 C CYS A 8 -6.913 6.459 -1.788 1.00 0.00 C ATOM 44 O CYS A 8 -5.967 5.869 -1.305 1.00 0.00 O ATOM 45 CB CYS A 8 -5.604 8.591 -1.457 1.00 0.00 C ATOM 46 SG CYS A 8 -4.108 7.919 -2.226 1.00 0.00 S ATOM 0 HA CYS A 8 -6.827 8.048 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.632 9.674 -1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.595 8.391 -0.386 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.059 8.459 -1.680 1.00 0.00 H new ATOM 52 N SER A 9 -8.046 5.850 -2.029 1.00 0.00 N ATOM 53 CA SER A 9 -8.207 4.395 -1.716 1.00 0.00 C ATOM 54 C SER A 9 -7.154 3.545 -2.434 1.00 0.00 C ATOM 55 O SER A 9 -6.401 4.019 -3.263 1.00 0.00 O ATOM 56 CB SER A 9 -9.606 4.030 -2.218 1.00 0.00 C ATOM 57 OG SER A 9 -9.681 4.273 -3.617 1.00 0.00 O ATOM 0 H SER A 9 -8.870 6.298 -2.430 1.00 0.00 H new ATOM 0 HA SER A 9 -8.081 4.206 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.819 2.982 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.358 4.619 -1.694 1.00 0.00 H new ATOM 0 HG SER A 9 -10.575 4.039 -3.942 1.00 0.00 H new ATOM 63 N ILE A 10 -7.096 2.288 -2.086 1.00 0.00 N ATOM 64 CA ILE A 10 -6.092 1.359 -2.694 1.00 0.00 C ATOM 65 C ILE A 10 -6.407 1.103 -4.175 1.00 0.00 C ATOM 66 O ILE A 10 -5.513 0.921 -4.978 1.00 0.00 O ATOM 67 CB ILE A 10 -6.211 0.064 -1.873 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.883 0.353 -0.398 1.00 0.00 C ATOM 69 CG2 ILE A 10 -5.245 -0.997 -2.414 1.00 0.00 C ATOM 70 CD1 ILE A 10 -4.450 0.884 -0.258 1.00 0.00 C ATOM 0 H ILE A 10 -7.710 1.856 -1.396 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.083 1.770 -2.668 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.231 -0.311 -1.953 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.588 1.083 0.001 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.999 -0.557 0.191 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.339 -1.909 -1.824 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.486 -1.212 -3.455 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.222 -0.626 -2.348 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.237 1.083 0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.748 0.141 -0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.346 1.806 -0.830 1.00 0.00 H new ATOM 82 N VAL A 11 -7.664 1.055 -4.537 1.00 0.00 N ATOM 83 CA VAL A 11 -8.031 0.775 -5.967 1.00 0.00 C ATOM 84 C VAL A 11 -7.332 1.757 -6.929 1.00 0.00 C ATOM 85 O VAL A 11 -6.698 1.346 -7.883 1.00 0.00 O ATOM 86 CB VAL A 11 -9.559 0.961 -6.019 1.00 0.00 C ATOM 87 CG1 VAL A 11 -10.068 0.814 -7.462 1.00 0.00 C ATOM 88 CG2 VAL A 11 -10.228 -0.096 -5.132 1.00 0.00 C ATOM 0 H VAL A 11 -8.454 1.197 -3.908 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.720 -0.222 -6.278 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.807 1.960 -5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.150 0.948 -7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.597 1.568 -8.092 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.819 -0.179 -7.836 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.310 0.032 -5.166 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.969 -1.091 -5.494 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.881 0.019 -4.105 1.00 0.00 H new ATOM 98 N SER A 12 -7.459 3.039 -6.702 1.00 0.00 N ATOM 99 CA SER A 12 -6.821 4.042 -7.623 1.00 0.00 C ATOM 100 C SER A 12 -5.295 3.871 -7.683 1.00 0.00 C ATOM 101 O SER A 12 -4.693 4.000 -8.733 1.00 0.00 O ATOM 102 CB SER A 12 -7.177 5.407 -7.034 1.00 0.00 C ATOM 103 OG SER A 12 -8.587 5.582 -7.075 1.00 0.00 O ATOM 0 H SER A 12 -7.976 3.440 -5.920 1.00 0.00 H new ATOM 0 HA SER A 12 -7.179 3.920 -8.645 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.820 5.477 -6.007 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.684 6.199 -7.598 1.00 0.00 H new ATOM 0 HG SER A 12 -8.819 6.456 -6.697 1.00 0.00 H new ATOM 109 N PHE A 13 -4.667 3.602 -6.568 1.00 0.00 N ATOM 110 CA PHE A 13 -3.174 3.442 -6.554 1.00 0.00 C ATOM 111 C PHE A 13 -2.734 2.296 -7.477 1.00 0.00 C ATOM 112 O PHE A 13 -1.792 2.431 -8.236 1.00 0.00 O ATOM 113 CB PHE A 13 -2.829 3.140 -5.090 1.00 0.00 C ATOM 114 CG PHE A 13 -1.342 2.909 -4.925 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.438 3.974 -5.044 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.870 1.623 -4.636 1.00 0.00 C ATOM 117 CE1 PHE A 13 0.935 3.750 -4.877 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.503 1.399 -4.471 1.00 0.00 C ATOM 119 CZ PHE A 13 1.405 2.462 -4.592 1.00 0.00 C ATOM 0 H PHE A 13 -5.121 3.485 -5.662 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.661 4.331 -6.920 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.145 3.970 -4.458 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.378 2.259 -4.757 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.800 4.967 -5.264 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.566 0.802 -4.540 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.631 4.571 -4.968 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.865 0.406 -4.250 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.464 2.289 -4.466 1.00 0.00 H new ATOM 129 N LEU A 14 -3.396 1.172 -7.406 1.00 0.00 N ATOM 130 CA LEU A 14 -3.009 0.008 -8.269 1.00 0.00 C ATOM 131 C LEU A 14 -3.127 0.364 -9.756 1.00 0.00 C ATOM 132 O LEU A 14 -2.294 -0.016 -10.559 1.00 0.00 O ATOM 133 CB LEU A 14 -3.999 -1.099 -7.909 1.00 0.00 C ATOM 134 CG LEU A 14 -3.757 -1.553 -6.471 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.877 -2.501 -6.045 1.00 0.00 C ATOM 136 CD2 LEU A 14 -2.412 -2.278 -6.386 1.00 0.00 C ATOM 0 H LEU A 14 -4.190 1.005 -6.788 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.974 -0.291 -8.102 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.021 -0.737 -8.020 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.883 -1.941 -8.592 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.743 -0.686 -5.810 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.707 -2.827 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.835 -1.984 -6.108 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.889 -3.369 -6.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.238 -2.603 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.425 -3.147 -7.044 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.614 -1.602 -6.693 1.00 0.00 H new ATOM 148 N ALA A 15 -4.153 1.087 -10.126 1.00 0.00 N ATOM 149 CA ALA A 15 -4.329 1.469 -11.563 1.00 0.00 C ATOM 150 C ALA A 15 -3.130 2.296 -12.037 1.00 0.00 C ATOM 151 O ALA A 15 -2.646 2.136 -13.143 1.00 0.00 O ATOM 152 CB ALA A 15 -5.608 2.308 -11.606 1.00 0.00 C ATOM 0 H ALA A 15 -4.878 1.430 -9.496 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.396 0.597 -12.214 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.801 2.624 -12.631 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.447 1.712 -11.246 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.489 3.186 -10.972 1.00 0.00 H new ATOM 158 N ARG A 16 -2.671 3.196 -11.210 1.00 0.00 N ATOM 159 CA ARG A 16 -1.520 4.069 -11.596 1.00 0.00 C ATOM 160 C ARG A 16 -0.280 3.231 -11.907 1.00 0.00 C ATOM 161 O ARG A 16 0.528 3.596 -12.740 1.00 0.00 O ATOM 162 CB ARG A 16 -1.263 4.962 -10.381 1.00 0.00 C ATOM 163 CG ARG A 16 -2.473 5.867 -10.142 1.00 0.00 C ATOM 164 CD ARG A 16 -2.615 6.853 -11.304 1.00 0.00 C ATOM 165 NE ARG A 16 -3.775 7.717 -10.942 1.00 0.00 N ATOM 166 CZ ARG A 16 -4.324 8.480 -11.846 1.00 0.00 C ATOM 167 NH1 ARG A 16 -5.243 7.995 -12.637 1.00 0.00 N ATOM 168 NH2 ARG A 16 -3.953 9.725 -11.961 1.00 0.00 N ATOM 0 H ARG A 16 -3.045 3.367 -10.277 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.741 4.648 -12.493 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.076 4.349 -9.500 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.371 5.567 -10.544 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.377 5.265 -10.050 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.354 6.409 -9.204 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.708 7.444 -11.432 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.791 6.331 -12.245 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.139 7.711 -9.989 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.531 7.021 -12.547 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.673 8.591 -13.344 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.234 10.102 -11.344 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.382 10.322 -12.668 1.00 0.00 H new ATOM 182 N LEU A 17 -0.122 2.110 -11.253 1.00 0.00 N ATOM 183 CA LEU A 17 1.066 1.246 -11.517 1.00 0.00 C ATOM 184 C LEU A 17 0.727 0.178 -12.571 1.00 0.00 C ATOM 185 O LEU A 17 1.472 -0.766 -12.762 1.00 0.00 O ATOM 186 CB LEU A 17 1.373 0.590 -10.171 1.00 0.00 C ATOM 187 CG LEU A 17 2.801 0.043 -10.176 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.793 1.203 -10.033 1.00 0.00 C ATOM 189 CD2 LEU A 17 2.975 -0.926 -9.005 1.00 0.00 C ATOM 0 H LEU A 17 -0.766 1.755 -10.546 1.00 0.00 H new ATOM 0 HA LEU A 17 1.913 1.812 -11.904 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.255 1.316 -9.367 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.665 -0.217 -9.979 1.00 0.00 H new ATOM 0 HG LEU A 17 2.989 -0.480 -11.114 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.811 0.814 -10.036 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.666 1.895 -10.866 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.608 1.726 -9.095 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.992 -1.318 -9.005 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.789 -0.401 -8.068 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.268 -1.750 -9.106 1.00 0.00 H new ATOM 201 N GLY A 18 -0.390 0.315 -13.251 1.00 0.00 N ATOM 202 CA GLY A 18 -0.770 -0.696 -14.282 1.00 0.00 C ATOM 203 C GLY A 18 -1.057 -2.029 -13.589 1.00 0.00 C ATOM 204 O GLY A 18 -0.851 -3.087 -14.153 1.00 0.00 O ATOM 0 H GLY A 18 -1.051 1.083 -13.134 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.649 -0.361 -14.832 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.034 -0.814 -15.008 1.00 0.00 H new ATOM 208 N CYS A 19 -1.522 -1.982 -12.365 1.00 0.00 N ATOM 209 CA CYS A 19 -1.815 -3.242 -11.621 1.00 0.00 C ATOM 210 C CYS A 19 -3.274 -3.271 -11.164 1.00 0.00 C ATOM 211 O CYS A 19 -3.823 -2.265 -10.758 1.00 0.00 O ATOM 212 CB CYS A 19 -0.881 -3.205 -10.411 1.00 0.00 C ATOM 213 SG CYS A 19 0.784 -3.702 -10.917 1.00 0.00 S ATOM 0 H CYS A 19 -1.711 -1.122 -11.849 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.662 -4.128 -12.238 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.859 -2.202 -9.986 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.250 -3.873 -9.633 1.00 0.00 H new ATOM 0 HG CYS A 19 1.304 -2.776 -11.667 1.00 0.00 H new ATOM 219 N SER A 20 -3.904 -4.416 -11.230 1.00 0.00 N ATOM 220 CA SER A 20 -5.330 -4.520 -10.795 1.00 0.00 C ATOM 221 C SER A 20 -5.696 -5.984 -10.514 1.00 0.00 C ATOM 222 O SER A 20 -6.847 -6.370 -10.609 1.00 0.00 O ATOM 223 CB SER A 20 -6.141 -3.981 -11.971 1.00 0.00 C ATOM 224 OG SER A 20 -5.947 -2.576 -12.070 1.00 0.00 O ATOM 0 H SER A 20 -3.491 -5.286 -11.567 1.00 0.00 H new ATOM 0 HA SER A 20 -5.523 -3.965 -9.877 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.831 -4.469 -12.895 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.199 -4.205 -11.831 1.00 0.00 H new ATOM 0 HG SER A 20 -5.388 -2.270 -11.326 1.00 0.00 H new ATOM 230 N SER A 21 -4.726 -6.804 -10.180 1.00 0.00 N ATOM 231 CA SER A 21 -5.015 -8.245 -9.904 1.00 0.00 C ATOM 232 C SER A 21 -4.789 -8.585 -8.424 1.00 0.00 C ATOM 233 O SER A 21 -5.285 -9.580 -7.931 1.00 0.00 O ATOM 234 CB SER A 21 -4.032 -9.015 -10.784 1.00 0.00 C ATOM 235 OG SER A 21 -4.392 -10.391 -10.799 1.00 0.00 O ATOM 0 H SER A 21 -3.746 -6.535 -10.087 1.00 0.00 H new ATOM 0 HA SER A 21 -6.054 -8.496 -10.119 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.042 -8.614 -11.797 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.017 -8.897 -10.404 1.00 0.00 H new ATOM 0 HG SER A 21 -3.764 -10.887 -11.364 1.00 0.00 H new ATOM 241 N CYS A 22 -4.039 -7.776 -7.713 1.00 0.00 N ATOM 242 CA CYS A 22 -3.778 -8.062 -6.266 1.00 0.00 C ATOM 243 C CYS A 22 -4.756 -7.297 -5.355 1.00 0.00 C ATOM 244 O CYS A 22 -4.668 -7.375 -4.144 1.00 0.00 O ATOM 245 CB CYS A 22 -2.343 -7.595 -6.030 1.00 0.00 C ATOM 246 SG CYS A 22 -1.206 -8.638 -6.976 1.00 0.00 S ATOM 0 H CYS A 22 -3.596 -6.930 -8.072 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.916 -9.118 -6.032 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.234 -6.553 -6.332 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.102 -7.646 -4.968 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.011 -8.127 -6.933 1.00 0.00 H new ATOM 252 N LEU A 23 -5.674 -6.551 -5.923 1.00 0.00 N ATOM 253 CA LEU A 23 -6.643 -5.771 -5.088 1.00 0.00 C ATOM 254 C LEU A 23 -7.422 -6.700 -4.149 1.00 0.00 C ATOM 255 O LEU A 23 -7.693 -6.357 -3.015 1.00 0.00 O ATOM 256 CB LEU A 23 -7.592 -5.100 -6.091 1.00 0.00 C ATOM 257 CG LEU A 23 -8.651 -4.270 -5.348 1.00 0.00 C ATOM 258 CD1 LEU A 23 -7.989 -3.113 -4.595 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.649 -3.703 -6.360 1.00 0.00 C ATOM 0 H LEU A 23 -5.794 -6.449 -6.931 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.136 -5.042 -4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.025 -4.459 -6.766 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.079 -5.858 -6.705 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.165 -4.912 -4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.752 -2.534 -4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.277 -3.510 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.466 -2.470 -5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.402 -3.113 -5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.123 -3.069 -7.074 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.134 -4.522 -6.891 1.00 0.00 H new ATOM 271 N ASP A 24 -7.806 -7.858 -4.620 1.00 0.00 N ATOM 272 CA ASP A 24 -8.600 -8.805 -3.769 1.00 0.00 C ATOM 273 C ASP A 24 -7.917 -9.066 -2.414 1.00 0.00 C ATOM 274 O ASP A 24 -8.580 -9.219 -1.406 1.00 0.00 O ATOM 275 CB ASP A 24 -8.661 -10.100 -4.582 1.00 0.00 C ATOM 276 CG ASP A 24 -9.497 -9.874 -5.844 1.00 0.00 C ATOM 277 OD1 ASP A 24 -10.417 -9.074 -5.790 1.00 0.00 O ATOM 278 OD2 ASP A 24 -9.199 -10.503 -6.847 1.00 0.00 O ATOM 0 H ASP A 24 -7.604 -8.193 -5.562 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.585 -8.399 -3.538 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.655 -10.419 -4.852 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.098 -10.898 -3.982 1.00 0.00 H new ATOM 283 N TYR A 25 -6.610 -9.140 -2.382 1.00 0.00 N ATOM 284 CA TYR A 25 -5.907 -9.417 -1.084 1.00 0.00 C ATOM 285 C TYR A 25 -6.177 -8.303 -0.065 1.00 0.00 C ATOM 286 O TYR A 25 -6.434 -8.569 1.095 1.00 0.00 O ATOM 287 CB TYR A 25 -4.420 -9.477 -1.438 1.00 0.00 C ATOM 288 CG TYR A 25 -4.160 -10.702 -2.280 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.432 -11.974 -1.763 1.00 0.00 C ATOM 290 CD2 TYR A 25 -3.650 -10.567 -3.577 1.00 0.00 C ATOM 291 CE1 TYR A 25 -4.194 -13.112 -2.543 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.412 -11.705 -4.357 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.685 -12.978 -3.840 1.00 0.00 C ATOM 294 OH TYR A 25 -3.451 -14.100 -4.609 1.00 0.00 O ATOM 0 H TYR A 25 -6.000 -9.022 -3.191 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.255 -10.343 -0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.127 -8.579 -1.981 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.819 -9.511 -0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.825 -12.078 -0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.440 -9.585 -3.976 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.403 -14.093 -2.144 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.018 -11.601 -5.357 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.099 -13.830 -5.483 1.00 0.00 H new ATOM 304 N PHE A 26 -6.120 -7.064 -0.483 1.00 0.00 N ATOM 305 CA PHE A 26 -6.376 -5.938 0.472 1.00 0.00 C ATOM 306 C PHE A 26 -7.835 -5.959 0.941 1.00 0.00 C ATOM 307 O PHE A 26 -8.129 -5.715 2.092 1.00 0.00 O ATOM 308 CB PHE A 26 -6.092 -4.655 -0.313 1.00 0.00 C ATOM 309 CG PHE A 26 -4.603 -4.493 -0.507 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.840 -3.842 0.470 1.00 0.00 C ATOM 311 CD2 PHE A 26 -3.989 -4.983 -1.664 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.461 -3.683 0.289 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.610 -4.825 -1.844 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.845 -4.176 -0.867 1.00 0.00 C ATOM 0 H PHE A 26 -5.908 -6.782 -1.440 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.749 -6.015 1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.592 -4.692 -1.281 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.494 -3.794 0.221 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.315 -3.463 1.363 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.579 -5.483 -2.418 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.872 -3.180 1.042 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.136 -5.204 -2.737 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.781 -4.056 -1.005 1.00 0.00 H new ATOM 324 N THR A 27 -8.742 -6.242 0.047 1.00 0.00 N ATOM 325 CA THR A 27 -10.188 -6.268 0.433 1.00 0.00 C ATOM 326 C THR A 27 -10.452 -7.391 1.442 1.00 0.00 C ATOM 327 O THR A 27 -11.199 -7.225 2.386 1.00 0.00 O ATOM 328 CB THR A 27 -10.965 -6.522 -0.863 1.00 0.00 C ATOM 329 OG1 THR A 27 -10.602 -7.787 -1.393 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.649 -5.426 -1.884 1.00 0.00 C ATOM 0 H THR A 27 -8.549 -6.456 -0.931 1.00 0.00 H new ATOM 0 HA THR A 27 -10.492 -5.334 0.905 1.00 0.00 H new ATOM 0 HB THR A 27 -12.034 -6.511 -0.648 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.646 -7.943 -1.242 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.205 -5.613 -2.803 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.936 -4.456 -1.477 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.581 -5.427 -2.100 1.00 0.00 H new ATOM 338 N THR A 28 -9.840 -8.528 1.246 1.00 0.00 N ATOM 339 CA THR A 28 -10.046 -9.673 2.187 1.00 0.00 C ATOM 340 C THR A 28 -9.434 -9.378 3.565 1.00 0.00 C ATOM 341 O THR A 28 -9.742 -10.047 4.535 1.00 0.00 O ATOM 342 CB THR A 28 -9.343 -10.866 1.529 1.00 0.00 C ATOM 343 OG1 THR A 28 -9.906 -11.089 0.243 1.00 0.00 O ATOM 344 CG2 THR A 28 -9.528 -12.117 2.391 1.00 0.00 C ATOM 0 H THR A 28 -9.203 -8.716 0.472 1.00 0.00 H new ATOM 0 HA THR A 28 -11.105 -9.864 2.359 1.00 0.00 H new ATOM 0 HB THR A 28 -8.279 -10.652 1.433 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.500 -10.474 -0.403 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.026 -12.962 1.919 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.098 -11.946 3.378 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.591 -12.336 2.491 1.00 0.00 H new ATOM 352 N GLN A 29 -8.555 -8.407 3.663 1.00 0.00 N ATOM 353 CA GLN A 29 -7.912 -8.107 4.981 1.00 0.00 C ATOM 354 C GLN A 29 -8.537 -6.879 5.668 1.00 0.00 C ATOM 355 O GLN A 29 -8.285 -6.630 6.833 1.00 0.00 O ATOM 356 CB GLN A 29 -6.454 -7.838 4.626 1.00 0.00 C ATOM 357 CG GLN A 29 -5.823 -9.117 4.065 1.00 0.00 C ATOM 358 CD GLN A 29 -5.198 -9.936 5.206 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.364 -9.609 6.366 1.00 0.00 O ATOM 360 NE2 GLN A 29 -4.469 -10.989 4.931 1.00 0.00 N ATOM 0 H GLN A 29 -8.257 -7.812 2.890 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.040 -8.927 5.688 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.389 -7.035 3.892 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.908 -7.507 5.509 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.579 -9.711 3.551 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.061 -8.864 3.328 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.325 -11.270 3.961 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.046 -11.528 5.687 1.00 0.00 H new ATOM 369 N GLY A 30 -9.338 -6.111 4.969 1.00 0.00 N ATOM 370 CA GLY A 30 -9.962 -4.901 5.602 1.00 0.00 C ATOM 371 C GLY A 30 -9.139 -3.636 5.289 1.00 0.00 C ATOM 372 O GLY A 30 -9.400 -2.574 5.823 1.00 0.00 O ATOM 0 H GLY A 30 -9.587 -6.267 3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.981 -4.778 5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.026 -5.041 6.681 1.00 0.00 H new ATOM 376 N LEU A 31 -8.165 -3.739 4.417 1.00 0.00 N ATOM 377 CA LEU A 31 -7.342 -2.550 4.050 1.00 0.00 C ATOM 378 C LEU A 31 -7.879 -1.937 2.754 1.00 0.00 C ATOM 379 O LEU A 31 -7.789 -2.532 1.696 1.00 0.00 O ATOM 380 CB LEU A 31 -5.931 -3.100 3.845 1.00 0.00 C ATOM 381 CG LEU A 31 -5.335 -3.483 5.201 1.00 0.00 C ATOM 382 CD1 LEU A 31 -5.566 -4.971 5.467 1.00 0.00 C ATOM 383 CD2 LEU A 31 -3.832 -3.192 5.199 1.00 0.00 C ATOM 0 H LEU A 31 -7.905 -4.603 3.942 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.364 -1.768 4.809 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.959 -3.970 3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.305 -2.353 3.358 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.819 -2.899 5.984 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.140 -5.238 6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.636 -5.178 5.473 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.087 -5.559 4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.407 -3.465 6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.350 -3.774 4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.667 -2.130 5.017 1.00 0.00 H new ATOM 395 N THR A 32 -8.452 -0.761 2.830 1.00 0.00 N ATOM 396 CA THR A 32 -9.013 -0.118 1.601 1.00 0.00 C ATOM 397 C THR A 32 -8.541 1.333 1.461 1.00 0.00 C ATOM 398 O THR A 32 -9.167 2.123 0.778 1.00 0.00 O ATOM 399 CB THR A 32 -10.532 -0.168 1.778 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.893 0.543 2.953 1.00 0.00 O ATOM 401 CG2 THR A 32 -10.989 -1.623 1.896 1.00 0.00 C ATOM 0 H THR A 32 -8.555 -0.219 3.688 1.00 0.00 H new ATOM 0 HA THR A 32 -8.683 -0.634 0.700 1.00 0.00 H new ATOM 0 HB THR A 32 -11.014 0.290 0.914 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.866 0.514 3.067 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.071 -1.655 2.022 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.713 -2.166 0.992 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.509 -2.086 2.758 1.00 0.00 H new ATOM 409 N THR A 33 -7.441 1.693 2.077 1.00 0.00 N ATOM 410 CA THR A 33 -6.937 3.096 1.948 1.00 0.00 C ATOM 411 C THR A 33 -5.405 3.110 1.988 1.00 0.00 C ATOM 412 O THR A 33 -4.788 2.360 2.720 1.00 0.00 O ATOM 413 CB THR A 33 -7.510 3.853 3.149 1.00 0.00 C ATOM 414 OG1 THR A 33 -7.314 3.091 4.331 1.00 0.00 O ATOM 415 CG2 THR A 33 -9.005 4.104 2.938 1.00 0.00 C ATOM 0 H THR A 33 -6.873 1.079 2.661 1.00 0.00 H new ATOM 0 HA THR A 33 -7.240 3.552 1.006 1.00 0.00 H new ATOM 0 HB THR A 33 -6.997 4.810 3.248 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.680 3.578 5.099 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.408 4.643 3.795 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.150 4.697 2.035 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.523 3.151 2.833 1.00 0.00 H new ATOM 423 N ILE A 34 -4.791 3.966 1.211 1.00 0.00 N ATOM 424 CA ILE A 34 -3.295 4.046 1.203 1.00 0.00 C ATOM 425 C ILE A 34 -2.791 4.407 2.607 1.00 0.00 C ATOM 426 O ILE A 34 -1.796 3.884 3.069 1.00 0.00 O ATOM 427 CB ILE A 34 -2.959 5.144 0.178 1.00 0.00 C ATOM 428 CG1 ILE A 34 -3.308 4.639 -1.233 1.00 0.00 C ATOM 429 CG2 ILE A 34 -1.467 5.509 0.242 1.00 0.00 C ATOM 430 CD1 ILE A 34 -2.436 3.431 -1.604 1.00 0.00 C ATOM 0 H ILE A 34 -5.261 4.615 0.580 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.819 3.103 0.935 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.542 6.036 0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.361 4.361 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.159 5.439 -1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.251 6.287 -0.490 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.224 5.873 1.240 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.867 4.626 0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.697 3.088 -2.605 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.385 3.720 -1.582 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.606 2.626 -0.889 1.00 0.00 H new ATOM 442 N TYR A 35 -3.474 5.299 3.280 1.00 0.00 N ATOM 443 CA TYR A 35 -3.044 5.713 4.657 1.00 0.00 C ATOM 444 C TYR A 35 -2.823 4.490 5.561 1.00 0.00 C ATOM 445 O TYR A 35 -2.074 4.547 6.518 1.00 0.00 O ATOM 446 CB TYR A 35 -4.195 6.573 5.184 1.00 0.00 C ATOM 447 CG TYR A 35 -4.168 7.913 4.487 1.00 0.00 C ATOM 448 CD1 TYR A 35 -3.215 8.865 4.860 1.00 0.00 C ATOM 449 CD2 TYR A 35 -5.089 8.203 3.468 1.00 0.00 C ATOM 450 CE1 TYR A 35 -3.176 10.107 4.220 1.00 0.00 C ATOM 451 CE2 TYR A 35 -5.051 9.448 2.828 1.00 0.00 C ATOM 452 CZ TYR A 35 -4.095 10.399 3.203 1.00 0.00 C ATOM 453 OH TYR A 35 -4.058 11.626 2.572 1.00 0.00 O ATOM 0 H TYR A 35 -4.315 5.762 2.936 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.097 6.252 4.641 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.148 6.076 5.006 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.102 6.707 6.262 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.507 8.640 5.644 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.825 7.468 3.178 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.438 10.841 4.509 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.759 9.674 2.045 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.762 11.665 1.891 1.00 0.00 H new ATOM 463 N GLN A 36 -3.455 3.388 5.254 1.00 0.00 N ATOM 464 CA GLN A 36 -3.271 2.155 6.083 1.00 0.00 C ATOM 465 C GLN A 36 -1.862 1.588 5.892 1.00 0.00 C ATOM 466 O GLN A 36 -1.255 1.087 6.821 1.00 0.00 O ATOM 467 CB GLN A 36 -4.306 1.155 5.559 1.00 0.00 C ATOM 468 CG GLN A 36 -5.711 1.597 5.969 1.00 0.00 C ATOM 469 CD GLN A 36 -6.023 1.063 7.367 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.428 1.806 8.239 1.00 0.00 O ATOM 471 NE2 GLN A 36 -5.860 -0.209 7.616 1.00 0.00 N ATOM 0 H GLN A 36 -4.092 3.286 4.464 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.398 2.363 7.145 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.240 1.085 4.473 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.098 0.161 5.956 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.779 2.685 5.960 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.445 1.225 5.254 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.520 -0.833 6.884 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.073 -0.579 8.543 1.00 0.00 H new ATOM 480 N ILE A 37 -1.352 1.636 4.688 1.00 0.00 N ATOM 481 CA ILE A 37 0.009 1.069 4.418 1.00 0.00 C ATOM 482 C ILE A 37 1.088 2.165 4.302 1.00 0.00 C ATOM 483 O ILE A 37 2.210 1.883 3.927 1.00 0.00 O ATOM 484 CB ILE A 37 -0.130 0.307 3.092 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.542 1.270 1.971 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.194 -0.785 3.237 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.398 0.574 0.617 1.00 0.00 C ATOM 0 H ILE A 37 -1.818 2.043 3.877 1.00 0.00 H new ATOM 0 HA ILE A 37 0.332 0.428 5.238 1.00 0.00 H new ATOM 0 HB ILE A 37 0.830 -0.145 2.842 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.572 1.594 2.117 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.080 2.164 1.999 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.292 -1.325 2.295 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.899 -1.479 4.024 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.150 -0.329 3.495 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.691 1.260 -0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.639 0.272 0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.039 -0.307 0.591 1.00 0.00 H new ATOM 499 N GLU A 38 0.771 3.400 4.619 1.00 0.00 N ATOM 500 CA GLU A 38 1.803 4.489 4.519 1.00 0.00 C ATOM 501 C GLU A 38 3.008 4.208 5.427 1.00 0.00 C ATOM 502 O GLU A 38 4.137 4.481 5.060 1.00 0.00 O ATOM 503 CB GLU A 38 1.094 5.782 4.936 1.00 0.00 C ATOM 504 CG GLU A 38 0.274 6.314 3.757 1.00 0.00 C ATOM 505 CD GLU A 38 1.219 6.847 2.674 1.00 0.00 C ATOM 506 OE1 GLU A 38 2.295 7.306 3.022 1.00 0.00 O ATOM 507 OE2 GLU A 38 0.847 6.790 1.513 1.00 0.00 O ATOM 0 H GLU A 38 -0.149 3.701 4.940 1.00 0.00 H new ATOM 0 HA GLU A 38 2.199 4.558 3.506 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.444 5.594 5.790 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.826 6.526 5.250 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.353 5.521 3.349 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.394 7.107 4.094 1.00 0.00 H new ATOM 514 N HIS A 39 2.788 3.668 6.600 1.00 0.00 N ATOM 515 CA HIS A 39 3.934 3.377 7.521 1.00 0.00 C ATOM 516 C HIS A 39 4.376 1.910 7.390 1.00 0.00 C ATOM 517 O HIS A 39 5.482 1.556 7.753 1.00 0.00 O ATOM 518 CB HIS A 39 3.391 3.645 8.926 1.00 0.00 C ATOM 519 CG HIS A 39 3.072 5.107 9.074 1.00 0.00 C ATOM 520 ND1 HIS A 39 4.002 6.026 9.533 1.00 0.00 N ATOM 521 CD2 HIS A 39 1.928 5.825 8.824 1.00 0.00 C ATOM 522 CE1 HIS A 39 3.408 7.233 9.546 1.00 0.00 C ATOM 523 NE2 HIS A 39 2.141 7.166 9.124 1.00 0.00 N ATOM 0 H HIS A 39 1.868 3.416 6.960 1.00 0.00 H new ATOM 0 HA HIS A 39 4.806 3.990 7.292 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.496 3.048 9.101 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.125 3.345 9.674 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.003 5.411 8.451 1.00 0.00 H new ATOM 0 HE1 HIS A 39 3.895 8.145 9.859 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.474 7.933 9.040 1.00 0.00 H new ATOM 531 N TYR A 40 3.519 1.061 6.880 1.00 0.00 N ATOM 532 CA TYR A 40 3.879 -0.383 6.726 1.00 0.00 C ATOM 533 C TYR A 40 5.079 -0.548 5.787 1.00 0.00 C ATOM 534 O TYR A 40 5.251 0.203 4.846 1.00 0.00 O ATOM 535 CB TYR A 40 2.639 -1.043 6.118 1.00 0.00 C ATOM 536 CG TYR A 40 1.664 -1.408 7.212 1.00 0.00 C ATOM 537 CD1 TYR A 40 0.974 -0.406 7.907 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.450 -2.753 7.532 1.00 0.00 C ATOM 539 CE1 TYR A 40 0.069 -0.751 8.918 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.545 -3.099 8.542 1.00 0.00 C ATOM 541 CZ TYR A 40 -0.145 -2.098 9.236 1.00 0.00 C ATOM 542 OH TYR A 40 -1.037 -2.438 10.232 1.00 0.00 O ATOM 0 H TYR A 40 2.581 1.307 6.562 1.00 0.00 H new ATOM 0 HA TYR A 40 4.160 -0.831 7.679 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.166 -0.364 5.408 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.927 -1.935 5.562 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.140 0.633 7.663 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.984 -3.526 6.999 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.464 0.021 9.453 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.379 -4.138 8.786 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.068 -3.413 10.325 1.00 0.00 H new ATOM 552 N SER A 41 5.901 -1.537 6.035 1.00 0.00 N ATOM 553 CA SER A 41 7.088 -1.777 5.161 1.00 0.00 C ATOM 554 C SER A 41 6.790 -2.949 4.225 1.00 0.00 C ATOM 555 O SER A 41 5.799 -3.632 4.391 1.00 0.00 O ATOM 556 CB SER A 41 8.228 -2.126 6.117 1.00 0.00 C ATOM 557 OG SER A 41 8.424 -1.051 7.026 1.00 0.00 O ATOM 0 H SER A 41 5.799 -2.192 6.810 1.00 0.00 H new ATOM 0 HA SER A 41 7.340 -0.915 4.543 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.994 -3.040 6.662 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.143 -2.315 5.556 1.00 0.00 H new ATOM 0 HG SER A 41 9.153 -1.272 7.642 1.00 0.00 H new ATOM 563 N MET A 42 7.624 -3.186 3.243 1.00 0.00 N ATOM 564 CA MET A 42 7.365 -4.315 2.303 1.00 0.00 C ATOM 565 C MET A 42 7.342 -5.655 3.059 1.00 0.00 C ATOM 566 O MET A 42 6.514 -6.505 2.799 1.00 0.00 O ATOM 567 CB MET A 42 8.516 -4.256 1.289 1.00 0.00 C ATOM 568 CG MET A 42 9.856 -4.551 1.973 1.00 0.00 C ATOM 569 SD MET A 42 11.204 -4.300 0.789 1.00 0.00 S ATOM 570 CE MET A 42 10.601 -5.425 -0.496 1.00 0.00 C ATOM 0 H MET A 42 8.469 -2.648 3.054 1.00 0.00 H new ATOM 0 HA MET A 42 6.396 -4.234 1.811 1.00 0.00 H new ATOM 0 HB2 MET A 42 8.342 -4.978 0.492 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.548 -3.270 0.825 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.988 -3.898 2.835 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.869 -5.576 2.344 1.00 0.00 H new ATOM 0 HE1 MET A 42 11.429 -5.716 -1.143 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.174 -6.314 -0.031 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.836 -4.923 -1.089 1.00 0.00 H new ATOM 580 N ASP A 43 8.237 -5.838 3.998 1.00 0.00 N ATOM 581 CA ASP A 43 8.267 -7.117 4.781 1.00 0.00 C ATOM 582 C ASP A 43 6.988 -7.262 5.614 1.00 0.00 C ATOM 583 O ASP A 43 6.424 -8.335 5.723 1.00 0.00 O ATOM 584 CB ASP A 43 9.494 -7.003 5.690 1.00 0.00 C ATOM 585 CG ASP A 43 10.768 -7.090 4.844 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.745 -7.784 3.839 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.747 -6.468 5.220 1.00 0.00 O ATOM 0 H ASP A 43 8.950 -5.157 4.258 1.00 0.00 H new ATOM 0 HA ASP A 43 8.323 -7.993 4.134 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.470 -6.059 6.234 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.484 -7.800 6.434 1.00 0.00 H new ATOM 592 N ASP A 44 6.529 -6.183 6.189 1.00 0.00 N ATOM 593 CA ASP A 44 5.279 -6.233 7.009 1.00 0.00 C ATOM 594 C ASP A 44 4.094 -6.608 6.113 1.00 0.00 C ATOM 595 O ASP A 44 3.154 -7.251 6.538 1.00 0.00 O ATOM 596 CB ASP A 44 5.106 -4.817 7.566 1.00 0.00 C ATOM 597 CG ASP A 44 6.227 -4.516 8.562 1.00 0.00 C ATOM 598 OD1 ASP A 44 6.601 -5.417 9.294 1.00 0.00 O ATOM 599 OD2 ASP A 44 6.692 -3.388 8.577 1.00 0.00 O ATOM 0 H ASP A 44 6.967 -5.264 6.127 1.00 0.00 H new ATOM 0 HA ASP A 44 5.332 -6.973 7.807 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.124 -4.091 6.753 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.137 -4.724 8.055 1.00 0.00 H new ATOM 604 N LEU A 45 4.142 -6.194 4.876 1.00 0.00 N ATOM 605 CA LEU A 45 3.034 -6.496 3.916 1.00 0.00 C ATOM 606 C LEU A 45 2.957 -8.000 3.613 1.00 0.00 C ATOM 607 O LEU A 45 1.940 -8.490 3.161 1.00 0.00 O ATOM 608 CB LEU A 45 3.386 -5.715 2.645 1.00 0.00 C ATOM 609 CG LEU A 45 2.275 -5.886 1.608 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.029 -5.124 2.064 1.00 0.00 C ATOM 611 CD2 LEU A 45 2.746 -5.335 0.260 1.00 0.00 C ATOM 0 H LEU A 45 4.911 -5.652 4.482 1.00 0.00 H new ATOM 0 HA LEU A 45 2.063 -6.213 4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.517 -4.659 2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.333 -6.071 2.239 1.00 0.00 H new ATOM 0 HG LEU A 45 2.035 -6.944 1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.237 -5.246 1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.693 -5.517 3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.268 -4.066 2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.954 -5.457 -0.479 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.986 -4.277 0.363 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.633 -5.878 -0.065 1.00 0.00 H new ATOM 623 N ALA A 46 4.025 -8.734 3.836 1.00 0.00 N ATOM 624 CA ALA A 46 4.008 -10.207 3.533 1.00 0.00 C ATOM 625 C ALA A 46 2.853 -10.899 4.268 1.00 0.00 C ATOM 626 O ALA A 46 2.134 -11.692 3.690 1.00 0.00 O ATOM 627 CB ALA A 46 5.352 -10.738 4.034 1.00 0.00 C ATOM 0 H ALA A 46 4.904 -8.380 4.213 1.00 0.00 H new ATOM 0 HA ALA A 46 3.863 -10.398 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.412 -11.810 3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.162 -10.232 3.509 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.441 -10.551 5.104 1.00 0.00 H new ATOM 633 N SER A 47 2.671 -10.619 5.539 1.00 0.00 N ATOM 634 CA SER A 47 1.561 -11.276 6.313 1.00 0.00 C ATOM 635 C SER A 47 0.215 -11.120 5.583 1.00 0.00 C ATOM 636 O SER A 47 -0.713 -11.870 5.814 1.00 0.00 O ATOM 637 CB SER A 47 1.526 -10.547 7.655 1.00 0.00 C ATOM 638 OG SER A 47 1.073 -9.214 7.452 1.00 0.00 O ATOM 0 H SER A 47 3.241 -9.965 6.075 1.00 0.00 H new ATOM 0 HA SER A 47 1.729 -12.347 6.429 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.864 -11.067 8.348 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.519 -10.542 8.105 1.00 0.00 H new ATOM 0 HG SER A 47 1.815 -8.662 7.128 1.00 0.00 H new ATOM 644 N LEU A 48 0.104 -10.145 4.711 1.00 0.00 N ATOM 645 CA LEU A 48 -1.179 -9.917 3.965 1.00 0.00 C ATOM 646 C LEU A 48 -1.395 -10.944 2.832 1.00 0.00 C ATOM 647 O LEU A 48 -2.288 -10.786 2.026 1.00 0.00 O ATOM 648 CB LEU A 48 -1.024 -8.525 3.372 1.00 0.00 C ATOM 649 CG LEU A 48 -2.402 -7.916 3.124 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.949 -7.343 4.432 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.282 -6.798 2.087 1.00 0.00 C ATOM 0 H LEU A 48 0.853 -9.491 4.481 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.040 -10.021 4.626 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.452 -7.892 4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.465 -8.577 2.438 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.080 -8.685 2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.933 -6.908 4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.032 -8.139 5.172 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.273 -6.573 4.803 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.264 -6.361 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.605 -6.029 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.891 -7.207 1.155 1.00 0.00 H new ATOM 663 N LYS A 49 -0.592 -11.991 2.777 1.00 0.00 N ATOM 664 CA LYS A 49 -0.709 -13.078 1.731 1.00 0.00 C ATOM 665 C LYS A 49 -0.140 -12.638 0.376 1.00 0.00 C ATOM 666 O LYS A 49 -0.170 -13.397 -0.576 1.00 0.00 O ATOM 667 CB LYS A 49 -2.199 -13.453 1.570 1.00 0.00 C ATOM 668 CG LYS A 49 -2.873 -13.687 2.933 1.00 0.00 C ATOM 669 CD LYS A 49 -2.137 -14.781 3.706 1.00 0.00 C ATOM 670 CE LYS A 49 -3.089 -15.410 4.730 1.00 0.00 C ATOM 671 NZ LYS A 49 -2.791 -16.872 4.703 1.00 0.00 N ATOM 0 H LYS A 49 0.169 -12.143 3.439 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.127 -13.937 2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.720 -12.657 1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.285 -14.353 0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.874 -12.762 3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.915 -13.973 2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.770 -15.543 3.019 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.267 -14.362 4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.927 -14.994 5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.130 -15.216 4.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.407 -17.364 5.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.962 -17.243 3.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.796 -17.028 4.963 1.00 0.00 H new ATOM 685 N ILE A 50 0.397 -11.446 0.270 1.00 0.00 N ATOM 686 CA ILE A 50 0.984 -11.004 -1.036 1.00 0.00 C ATOM 687 C ILE A 50 2.365 -11.651 -1.234 1.00 0.00 C ATOM 688 O ILE A 50 3.140 -11.727 -0.298 1.00 0.00 O ATOM 689 CB ILE A 50 1.115 -9.481 -0.924 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.264 -8.860 -0.682 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.698 -8.915 -2.222 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.098 -7.394 -0.279 1.00 0.00 C ATOM 0 H ILE A 50 0.454 -10.763 1.026 1.00 0.00 H new ATOM 0 HA ILE A 50 0.367 -11.294 -1.887 1.00 0.00 H new ATOM 0 HB ILE A 50 1.776 -9.242 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.872 -8.934 -1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.789 -9.407 0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.789 -7.832 -2.138 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.682 -9.350 -2.399 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.038 -9.160 -3.054 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.079 -6.951 -0.106 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.494 -7.332 0.634 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.410 -6.852 -1.077 1.00 0.00 H new ATOM 704 N PRO A 51 2.643 -12.075 -2.447 1.00 0.00 N ATOM 705 CA PRO A 51 3.983 -12.681 -2.689 1.00 0.00 C ATOM 706 C PRO A 51 5.025 -11.562 -2.796 1.00 0.00 C ATOM 707 O PRO A 51 4.678 -10.397 -2.825 1.00 0.00 O ATOM 708 CB PRO A 51 3.834 -13.424 -4.011 1.00 0.00 C ATOM 709 CG PRO A 51 2.721 -12.728 -4.713 1.00 0.00 C ATOM 710 CD PRO A 51 1.800 -12.185 -3.650 1.00 0.00 C ATOM 0 HA PRO A 51 4.309 -13.349 -1.892 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.755 -13.385 -4.593 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.603 -14.477 -3.850 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.104 -11.922 -5.339 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.189 -13.416 -5.369 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.391 -11.216 -3.937 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.954 -12.851 -3.481 1.00 0.00 H new ATOM 718 N GLU A 52 6.292 -11.894 -2.845 1.00 0.00 N ATOM 719 CA GLU A 52 7.345 -10.837 -2.932 1.00 0.00 C ATOM 720 C GLU A 52 7.255 -10.075 -4.257 1.00 0.00 C ATOM 721 O GLU A 52 7.720 -8.956 -4.366 1.00 0.00 O ATOM 722 CB GLU A 52 8.673 -11.589 -2.837 1.00 0.00 C ATOM 723 CG GLU A 52 9.813 -10.578 -2.740 1.00 0.00 C ATOM 724 CD GLU A 52 11.166 -11.300 -2.644 1.00 0.00 C ATOM 725 OE1 GLU A 52 11.175 -12.517 -2.531 1.00 0.00 O ATOM 726 OE2 GLU A 52 12.177 -10.617 -2.679 1.00 0.00 O ATOM 0 H GLU A 52 6.642 -12.852 -2.828 1.00 0.00 H new ATOM 0 HA GLU A 52 7.234 -10.094 -2.143 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.674 -12.242 -1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.808 -12.226 -3.711 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.803 -9.925 -3.613 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.670 -9.943 -1.866 1.00 0.00 H new ATOM 733 N GLN A 53 6.674 -10.672 -5.263 1.00 0.00 N ATOM 734 CA GLN A 53 6.564 -9.986 -6.587 1.00 0.00 C ATOM 735 C GLN A 53 5.771 -8.678 -6.456 1.00 0.00 C ATOM 736 O GLN A 53 6.076 -7.692 -7.105 1.00 0.00 O ATOM 737 CB GLN A 53 5.828 -10.992 -7.495 1.00 0.00 C ATOM 738 CG GLN A 53 5.418 -10.315 -8.807 1.00 0.00 C ATOM 739 CD GLN A 53 5.366 -11.342 -9.937 1.00 0.00 C ATOM 740 OE1 GLN A 53 5.968 -12.393 -9.849 1.00 0.00 O ATOM 741 NE2 GLN A 53 4.663 -11.078 -11.003 1.00 0.00 N ATOM 0 H GLN A 53 6.269 -11.608 -5.227 1.00 0.00 H new ATOM 0 HA GLN A 53 7.538 -9.712 -6.991 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.473 -11.845 -7.703 1.00 0.00 H new ATOM 0 HB3 GLN A 53 4.945 -11.377 -6.984 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.443 -9.841 -8.691 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.128 -9.526 -9.055 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.158 -10.195 -11.075 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.618 -11.755 -11.765 1.00 0.00 H new ATOM 750 N PHE A 54 4.774 -8.656 -5.618 1.00 0.00 N ATOM 751 CA PHE A 54 3.976 -7.408 -5.440 1.00 0.00 C ATOM 752 C PHE A 54 4.393 -6.658 -4.164 1.00 0.00 C ATOM 753 O PHE A 54 3.926 -5.562 -3.919 1.00 0.00 O ATOM 754 CB PHE A 54 2.521 -7.875 -5.346 1.00 0.00 C ATOM 755 CG PHE A 54 2.078 -8.417 -6.686 1.00 0.00 C ATOM 756 CD1 PHE A 54 1.862 -7.544 -7.760 1.00 0.00 C ATOM 757 CD2 PHE A 54 1.886 -9.792 -6.855 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.454 -8.049 -9.001 1.00 0.00 C ATOM 759 CE2 PHE A 54 1.479 -10.297 -8.094 1.00 0.00 C ATOM 760 CZ PHE A 54 1.263 -9.427 -9.168 1.00 0.00 C ATOM 0 H PHE A 54 4.476 -9.447 -5.048 1.00 0.00 H new ATOM 0 HA PHE A 54 4.130 -6.711 -6.263 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.424 -8.645 -4.580 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.880 -7.045 -5.047 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.010 -6.482 -7.631 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.052 -10.465 -6.027 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.287 -7.376 -9.829 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.331 -11.359 -8.222 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.949 -9.817 -10.125 1.00 0.00 H new ATOM 770 N ARG A 55 5.264 -7.222 -3.349 1.00 0.00 N ATOM 771 CA ARG A 55 5.690 -6.499 -2.106 1.00 0.00 C ATOM 772 C ARG A 55 6.576 -5.301 -2.455 1.00 0.00 C ATOM 773 O ARG A 55 6.330 -4.194 -2.020 1.00 0.00 O ATOM 774 CB ARG A 55 6.483 -7.508 -1.266 1.00 0.00 C ATOM 775 CG ARG A 55 5.527 -8.369 -0.437 1.00 0.00 C ATOM 776 CD ARG A 55 6.270 -8.927 0.782 1.00 0.00 C ATOM 777 NE ARG A 55 7.266 -9.889 0.240 1.00 0.00 N ATOM 778 CZ ARG A 55 7.243 -11.136 0.628 1.00 0.00 C ATOM 779 NH1 ARG A 55 6.227 -11.896 0.324 1.00 0.00 N ATOM 780 NH2 ARG A 55 8.236 -11.618 1.324 1.00 0.00 N ATOM 0 H ARG A 55 5.690 -8.138 -3.491 1.00 0.00 H new ATOM 0 HA ARG A 55 4.825 -6.118 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.084 -8.142 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.174 -6.981 -0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.672 -7.775 -0.115 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.137 -9.186 -1.044 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.760 -8.130 1.341 1.00 0.00 H new ATOM 0 HD3 ARG A 55 5.582 -9.421 1.468 1.00 0.00 H new ATOM 0 HE ARG A 55 7.965 -9.576 -0.433 1.00 0.00 H new ATOM 0 HH11 ARG A 55 5.450 -11.516 -0.217 1.00 0.00 H new ATOM 0 HH12 ARG A 55 6.210 -12.870 0.627 1.00 0.00 H new ATOM 0 HH21 ARG A 55 9.028 -11.021 1.564 1.00 0.00 H new ATOM 0 HH22 ARG A 55 8.220 -12.591 1.628 1.00 0.00 H new ATOM 794 N HIS A 56 7.611 -5.520 -3.225 1.00 0.00 N ATOM 795 CA HIS A 56 8.527 -4.398 -3.597 1.00 0.00 C ATOM 796 C HIS A 56 7.880 -3.510 -4.660 1.00 0.00 C ATOM 797 O HIS A 56 8.111 -2.319 -4.698 1.00 0.00 O ATOM 798 CB HIS A 56 9.788 -5.069 -4.143 1.00 0.00 C ATOM 799 CG HIS A 56 10.884 -4.050 -4.289 1.00 0.00 C ATOM 800 ND1 HIS A 56 11.369 -3.326 -3.212 1.00 0.00 N ATOM 801 CD2 HIS A 56 11.604 -3.627 -5.380 1.00 0.00 C ATOM 802 CE1 HIS A 56 12.339 -2.515 -3.672 1.00 0.00 C ATOM 803 NE2 HIS A 56 12.523 -2.657 -4.987 1.00 0.00 N ATOM 0 H HIS A 56 7.862 -6.429 -3.613 1.00 0.00 H new ATOM 0 HA HIS A 56 8.751 -3.754 -2.746 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.107 -5.866 -3.471 1.00 0.00 H new ATOM 0 HB3 HIS A 56 9.577 -5.530 -5.108 1.00 0.00 H new ATOM 0 HD2 HIS A 56 11.477 -3.991 -6.389 1.00 0.00 H new ATOM 0 HE1 HIS A 56 12.901 -1.832 -3.053 1.00 0.00 H new ATOM 0 HE2 HIS A 56 13.192 -2.162 -5.576 1.00 0.00 H new ATOM 811 N ALA A 57 7.081 -4.078 -5.529 1.00 0.00 N ATOM 812 CA ALA A 57 6.425 -3.253 -6.592 1.00 0.00 C ATOM 813 C ALA A 57 5.453 -2.244 -5.965 1.00 0.00 C ATOM 814 O ALA A 57 5.431 -1.083 -6.328 1.00 0.00 O ATOM 815 CB ALA A 57 5.669 -4.252 -7.470 1.00 0.00 C ATOM 0 H ALA A 57 6.855 -5.072 -5.549 1.00 0.00 H new ATOM 0 HA ALA A 57 7.151 -2.677 -7.166 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.161 -3.719 -8.274 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.373 -4.967 -7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.933 -4.783 -6.866 1.00 0.00 H new ATOM 821 N ILE A 58 4.654 -2.680 -5.022 1.00 0.00 N ATOM 822 CA ILE A 58 3.682 -1.752 -4.359 1.00 0.00 C ATOM 823 C ILE A 58 4.423 -0.770 -3.440 1.00 0.00 C ATOM 824 O ILE A 58 4.090 0.396 -3.364 1.00 0.00 O ATOM 825 CB ILE A 58 2.750 -2.668 -3.551 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.994 -3.588 -4.513 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.735 -1.842 -2.749 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.213 -4.634 -3.715 1.00 0.00 C ATOM 0 H ILE A 58 4.632 -3.641 -4.681 1.00 0.00 H new ATOM 0 HA ILE A 58 3.130 -1.146 -5.077 1.00 0.00 H new ATOM 0 HB ILE A 58 3.353 -3.254 -2.857 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.312 -3.004 -5.131 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.694 -4.079 -5.188 1.00 0.00 H new ATOM 0 HG21 ILE A 58 1.086 -2.512 -2.185 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.265 -1.184 -2.060 1.00 0.00 H new ATOM 0 HG23 ILE A 58 1.133 -1.243 -3.432 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.675 -5.288 -4.401 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.905 -5.226 -3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.501 -4.134 -3.058 1.00 0.00 H new ATOM 840 N TRP A 59 5.415 -1.247 -2.735 1.00 0.00 N ATOM 841 CA TRP A 59 6.181 -0.365 -1.801 1.00 0.00 C ATOM 842 C TRP A 59 6.832 0.795 -2.562 1.00 0.00 C ATOM 843 O TRP A 59 6.927 1.901 -2.064 1.00 0.00 O ATOM 844 CB TRP A 59 7.247 -1.268 -1.175 1.00 0.00 C ATOM 845 CG TRP A 59 7.734 -0.646 0.093 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.943 -0.280 1.128 1.00 0.00 C ATOM 847 CD2 TRP A 59 9.097 -0.312 0.478 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.734 0.263 2.124 1.00 0.00 N ATOM 849 CE2 TRP A 59 9.069 0.265 1.771 1.00 0.00 C ATOM 850 CE3 TRP A 59 10.342 -0.450 -0.161 1.00 0.00 C ATOM 851 CZ2 TRP A 59 10.236 0.691 2.407 1.00 0.00 C ATOM 852 CZ3 TRP A 59 11.519 -0.023 0.478 1.00 0.00 C ATOM 853 CH2 TRP A 59 11.465 0.547 1.759 1.00 0.00 C ATOM 0 H TRP A 59 5.731 -2.216 -2.765 1.00 0.00 H new ATOM 0 HA TRP A 59 5.535 0.083 -1.046 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.832 -2.256 -0.974 1.00 0.00 H new ATOM 0 HB3 TRP A 59 8.077 -1.406 -1.868 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.870 -0.393 1.169 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.375 0.618 3.010 1.00 0.00 H new ATOM 0 HE3 TRP A 59 10.394 -0.886 -1.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 10.189 1.129 3.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 12.471 -0.134 -0.020 1.00 0.00 H new ATOM 0 HH2 TRP A 59 12.373 0.874 2.244 1.00 0.00 H new ATOM 864 N LYS A 60 7.295 0.538 -3.754 1.00 0.00 N ATOM 865 CA LYS A 60 7.966 1.611 -4.558 1.00 0.00 C ATOM 866 C LYS A 60 7.008 2.783 -4.811 1.00 0.00 C ATOM 867 O LYS A 60 7.403 3.932 -4.758 1.00 0.00 O ATOM 868 CB LYS A 60 8.351 0.931 -5.876 1.00 0.00 C ATOM 869 CG LYS A 60 9.251 1.856 -6.697 1.00 0.00 C ATOM 870 CD LYS A 60 9.676 1.139 -7.980 1.00 0.00 C ATOM 871 CE LYS A 60 10.619 2.036 -8.784 1.00 0.00 C ATOM 872 NZ LYS A 60 9.733 3.029 -9.453 1.00 0.00 N ATOM 0 H LYS A 60 7.240 -0.372 -4.212 1.00 0.00 H new ATOM 0 HA LYS A 60 8.831 2.028 -4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.868 -0.007 -5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.454 0.685 -6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.721 2.777 -6.940 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.129 2.138 -6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.172 0.200 -7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.798 0.890 -8.577 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.344 2.528 -8.135 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.186 1.458 -9.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 9.764 2.884 -10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.757 2.906 -9.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.058 3.991 -9.229 1.00 0.00 H new ATOM 886 N GLY A 61 5.758 2.505 -5.087 1.00 0.00 N ATOM 887 CA GLY A 61 4.778 3.605 -5.346 1.00 0.00 C ATOM 888 C GLY A 61 4.529 4.407 -4.065 1.00 0.00 C ATOM 889 O GLY A 61 4.231 5.586 -4.113 1.00 0.00 O ATOM 0 H GLY A 61 5.373 1.562 -5.144 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.158 4.263 -6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.839 3.187 -5.710 1.00 0.00 H new ATOM 893 N ILE A 62 4.633 3.775 -2.923 1.00 0.00 N ATOM 894 CA ILE A 62 4.383 4.499 -1.636 1.00 0.00 C ATOM 895 C ILE A 62 5.461 5.565 -1.392 1.00 0.00 C ATOM 896 O ILE A 62 5.161 6.651 -0.928 1.00 0.00 O ATOM 897 CB ILE A 62 4.412 3.414 -0.548 1.00 0.00 C ATOM 898 CG1 ILE A 62 3.286 2.411 -0.813 1.00 0.00 C ATOM 899 CG2 ILE A 62 4.203 4.042 0.836 1.00 0.00 C ATOM 900 CD1 ILE A 62 3.445 1.200 0.110 1.00 0.00 C ATOM 0 H ILE A 62 4.880 2.790 -2.825 1.00 0.00 H new ATOM 0 HA ILE A 62 3.431 5.030 -1.644 1.00 0.00 H new ATOM 0 HB ILE A 62 5.380 2.914 -0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 62 2.318 2.884 -0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 62 3.308 2.092 -1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.226 3.262 1.597 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.996 4.763 1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.238 4.548 0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 62 2.642 0.489 -0.082 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.406 0.722 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 62 3.401 1.526 1.149 1.00 0.00 H new ATOM 912 N LEU A 63 6.706 5.276 -1.690 1.00 0.00 N ATOM 913 CA LEU A 63 7.782 6.298 -1.459 1.00 0.00 C ATOM 914 C LEU A 63 7.492 7.559 -2.281 1.00 0.00 C ATOM 915 O LEU A 63 7.514 8.662 -1.769 1.00 0.00 O ATOM 916 CB LEU A 63 9.078 5.633 -1.934 1.00 0.00 C ATOM 917 CG LEU A 63 9.467 4.508 -0.972 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.610 3.691 -1.582 1.00 0.00 C ATOM 919 CD2 LEU A 63 9.930 5.104 0.364 1.00 0.00 C ATOM 0 H LEU A 63 7.023 4.388 -2.079 1.00 0.00 H new ATOM 0 HA LEU A 63 7.844 6.603 -0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.945 5.234 -2.940 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.878 6.371 -1.987 1.00 0.00 H new ATOM 0 HG LEU A 63 8.603 3.866 -0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.889 2.889 -0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 63 10.286 3.263 -2.531 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.470 4.339 -1.752 1.00 0.00 H new ATOM 0 HD21 LEU A 63 10.206 4.299 1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.793 5.748 0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 63 9.121 5.688 0.802 1.00 0.00 H new ATOM 931 N ASP A 64 7.227 7.401 -3.555 1.00 0.00 N ATOM 932 CA ASP A 64 6.939 8.586 -4.427 1.00 0.00 C ATOM 933 C ASP A 64 5.741 9.366 -3.884 1.00 0.00 C ATOM 934 O ASP A 64 5.686 10.579 -3.974 1.00 0.00 O ATOM 935 CB ASP A 64 6.610 8.002 -5.803 1.00 0.00 C ATOM 936 CG ASP A 64 6.525 9.126 -6.839 1.00 0.00 C ATOM 937 OD1 ASP A 64 6.166 10.231 -6.462 1.00 0.00 O ATOM 938 OD2 ASP A 64 6.820 8.865 -7.993 1.00 0.00 O ATOM 0 H ASP A 64 7.197 6.500 -4.031 1.00 0.00 H new ATOM 0 HA ASP A 64 7.781 9.277 -4.466 1.00 0.00 H new ATOM 0 HB2 ASP A 64 7.376 7.283 -6.095 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.664 7.461 -5.762 1.00 0.00 H new ATOM 943 N HIS A 65 4.784 8.676 -3.321 1.00 0.00 N ATOM 944 CA HIS A 65 3.579 9.366 -2.765 1.00 0.00 C ATOM 945 C HIS A 65 4.003 10.350 -1.668 1.00 0.00 C ATOM 946 O HIS A 65 3.475 11.437 -1.563 1.00 0.00 O ATOM 947 CB HIS A 65 2.707 8.246 -2.179 1.00 0.00 C ATOM 948 CG HIS A 65 1.453 8.832 -1.585 1.00 0.00 C ATOM 949 ND1 HIS A 65 1.045 8.998 -0.285 1.00 0.00 N flip ATOM 950 CD2 HIS A 65 0.431 9.343 -2.371 1.00 0.00 C flip ATOM 951 CE1 HIS A 65 -0.208 9.600 -0.261 1.00 0.00 C flip ATOM 952 NE2 HIS A 65 -0.532 9.787 -1.542 1.00 0.00 N flip ATOM 0 H HIS A 65 4.784 7.661 -3.221 1.00 0.00 H new ATOM 0 HA HIS A 65 3.043 9.939 -3.522 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.450 7.528 -2.958 1.00 0.00 H new ATOM 0 HB3 HIS A 65 3.263 7.702 -1.415 1.00 0.00 H new ATOM 0 HD1 HIS A 65 1.580 8.722 0.538 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.411 9.378 -3.450 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -0.794 9.861 0.608 1.00 0.00 H new ATOM 960 N ARG A 66 4.947 9.968 -0.850 1.00 0.00 N ATOM 961 CA ARG A 66 5.407 10.878 0.243 1.00 0.00 C ATOM 962 C ARG A 66 6.036 12.144 -0.324 1.00 0.00 C ATOM 963 O ARG A 66 5.867 13.224 0.212 1.00 0.00 O ATOM 964 CB ARG A 66 6.463 10.089 1.019 1.00 0.00 C ATOM 965 CG ARG A 66 5.772 9.071 1.913 1.00 0.00 C ATOM 966 CD ARG A 66 6.820 8.303 2.727 1.00 0.00 C ATOM 967 NE ARG A 66 6.038 7.343 3.559 1.00 0.00 N ATOM 968 CZ ARG A 66 6.641 6.341 4.139 1.00 0.00 C ATOM 969 NH1 ARG A 66 7.447 6.556 5.142 1.00 0.00 N ATOM 970 NH2 ARG A 66 6.436 5.123 3.717 1.00 0.00 N ATOM 0 H ARG A 66 5.420 9.065 -0.890 1.00 0.00 H new ATOM 0 HA ARG A 66 4.570 11.187 0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.138 9.584 0.327 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.070 10.766 1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.075 9.575 2.583 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.188 8.378 1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.520 7.780 2.075 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.407 8.978 3.350 1.00 0.00 H new ATOM 0 HE ARG A 66 5.033 7.469 3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.606 7.507 5.473 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.918 5.773 5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.805 4.954 2.934 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.907 4.340 4.170 1.00 0.00 H new ATOM 984 N GLN A 67 6.800 12.013 -1.373 1.00 0.00 N ATOM 985 CA GLN A 67 7.492 13.201 -1.949 1.00 0.00 C ATOM 986 C GLN A 67 6.507 14.283 -2.413 1.00 0.00 C ATOM 987 O GLN A 67 6.758 15.460 -2.233 1.00 0.00 O ATOM 988 CB GLN A 67 8.292 12.669 -3.143 1.00 0.00 C ATOM 989 CG GLN A 67 9.463 11.806 -2.655 1.00 0.00 C ATOM 990 CD GLN A 67 10.400 12.633 -1.770 1.00 0.00 C ATOM 991 OE1 GLN A 67 10.808 13.716 -2.140 1.00 0.00 O ATOM 992 NE2 GLN A 67 10.765 12.161 -0.609 1.00 0.00 N ATOM 0 H GLN A 67 6.976 11.133 -1.857 1.00 0.00 H new ATOM 0 HA GLN A 67 8.123 13.676 -1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.643 12.081 -3.792 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.668 13.501 -3.738 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.085 10.950 -2.096 1.00 0.00 H new ATOM 0 HG3 GLN A 67 10.013 11.411 -3.509 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.423 11.252 -0.298 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.392 12.701 -0.013 1.00 0.00 H new ATOM 1001 N LEU A 68 5.399 13.912 -3.016 1.00 0.00 N ATOM 1002 CA LEU A 68 4.433 14.957 -3.492 1.00 0.00 C ATOM 1003 C LEU A 68 3.699 15.614 -2.307 1.00 0.00 C ATOM 1004 O LEU A 68 3.122 16.678 -2.442 1.00 0.00 O ATOM 1005 CB LEU A 68 3.462 14.235 -4.451 1.00 0.00 C ATOM 1006 CG LEU A 68 2.445 13.383 -3.677 1.00 0.00 C ATOM 1007 CD1 LEU A 68 1.119 14.139 -3.565 1.00 0.00 C ATOM 1008 CD2 LEU A 68 2.213 12.062 -4.417 1.00 0.00 C ATOM 0 H LEU A 68 5.125 12.946 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 68 4.943 15.772 -4.006 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.936 14.970 -5.060 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.027 13.600 -5.134 1.00 0.00 H new ATOM 0 HG LEU A 68 2.833 13.180 -2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.399 13.532 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.279 15.079 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.732 14.345 -4.563 1.00 0.00 H new ATOM 0 HD21 LEU A 68 1.491 11.459 -3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.828 12.267 -5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.155 11.519 -4.496 1.00 0.00 H new