USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 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 32 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= -0.0959 USER MOD Set 2.1: A 27 THR OG1 : rot -24:sc= -0.293 USER MOD Set 2.2: A 28 THR OG1 : rot 110:sc= 1.18 USER MOD Set 3.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 22 CYS SG : rot 142:sc= 1.91 USER MOD Single : A 8 CYS SG : rot 172:sc= 0.44 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 60:sc= 0.362 USER MOD Single : A 20 SER OG : rot 61:sc= 0.393 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.399 K(o=-0.4,f=-2.2!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.727 K(o=-0.73,f=-12!) USER MOD Single : A 39 HIS : no HD1:sc= -0.0174 X(o=-0.017,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 42 MET CE :methyl -142:sc= -0.0208 (180deg=-2.07!) USER MOD Single : A 47 SER OG : rot -79:sc= 1.15 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS :FLIP no HE2:sc= -1.05 F(o=-3.7,f=-1.1) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= -0.774 K(o=-0.77,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -8.390 8.211 -1.846 1.00 0.00 N ATOM 42 CA CYS A 8 -6.993 7.692 -1.924 1.00 0.00 C ATOM 43 C CYS A 8 -6.989 6.177 -1.697 1.00 0.00 C ATOM 44 O CYS A 8 -6.027 5.619 -1.203 1.00 0.00 O ATOM 45 CB CYS A 8 -6.223 8.422 -0.813 1.00 0.00 C ATOM 46 SG CYS A 8 -6.969 8.081 0.806 1.00 0.00 S ATOM 0 HA CYS A 8 -6.537 7.867 -2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.181 8.103 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.228 9.495 -1.004 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.206 8.557 1.744 1.00 0.00 H new ATOM 52 N SER A 9 -8.078 5.521 -2.008 1.00 0.00 N ATOM 53 CA SER A 9 -8.169 4.051 -1.760 1.00 0.00 C ATOM 54 C SER A 9 -7.072 3.289 -2.503 1.00 0.00 C ATOM 55 O SER A 9 -6.477 3.773 -3.446 1.00 0.00 O ATOM 56 CB SER A 9 -9.544 3.640 -2.285 1.00 0.00 C ATOM 57 OG SER A 9 -9.622 3.927 -3.675 1.00 0.00 O ATOM 0 H SER A 9 -8.909 5.941 -2.424 1.00 0.00 H new ATOM 0 HA SER A 9 -8.040 3.821 -0.702 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.709 2.577 -2.112 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.326 4.176 -1.747 1.00 0.00 H new ATOM 0 HG SER A 9 -10.502 3.663 -4.015 1.00 0.00 H new ATOM 63 N ILE A 10 -6.797 2.098 -2.044 1.00 0.00 N ATOM 64 CA ILE A 10 -5.723 1.269 -2.663 1.00 0.00 C ATOM 65 C ILE A 10 -6.122 0.839 -4.077 1.00 0.00 C ATOM 66 O ILE A 10 -5.274 0.566 -4.897 1.00 0.00 O ATOM 67 CB ILE A 10 -5.562 0.052 -1.744 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.163 0.523 -0.342 1.00 0.00 C ATOM 69 CG2 ILE A 10 -4.472 -0.873 -2.293 1.00 0.00 C ATOM 70 CD1 ILE A 10 -5.216 -0.659 0.627 1.00 0.00 C ATOM 0 H ILE A 10 -7.276 1.659 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.789 1.822 -2.760 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.507 -0.490 -1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.159 0.947 -0.361 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.836 1.312 -0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.362 -1.736 -1.636 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.750 -1.210 -3.292 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.527 -0.332 -2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.932 -0.324 1.625 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.228 -1.062 0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.525 -1.434 0.294 1.00 0.00 H new ATOM 82 N VAL A 11 -7.398 0.758 -4.365 1.00 0.00 N ATOM 83 CA VAL A 11 -7.823 0.325 -5.736 1.00 0.00 C ATOM 84 C VAL A 11 -7.269 1.301 -6.789 1.00 0.00 C ATOM 85 O VAL A 11 -6.643 0.893 -7.750 1.00 0.00 O ATOM 86 CB VAL A 11 -9.358 0.369 -5.708 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.920 0.019 -7.091 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.878 -0.639 -4.681 1.00 0.00 C ATOM 0 H VAL A 11 -8.158 0.970 -3.719 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.452 -0.667 -5.995 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.680 1.374 -5.435 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.009 0.053 -7.060 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.555 0.738 -7.825 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.596 -0.983 -7.372 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.967 -0.608 -4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.548 -1.641 -4.955 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.489 -0.387 -3.694 1.00 0.00 H new ATOM 98 N SER A 12 -7.487 2.580 -6.611 1.00 0.00 N ATOM 99 CA SER A 12 -6.964 3.583 -7.597 1.00 0.00 C ATOM 100 C SER A 12 -5.431 3.523 -7.678 1.00 0.00 C ATOM 101 O SER A 12 -4.848 3.638 -8.739 1.00 0.00 O ATOM 102 CB SER A 12 -7.417 4.943 -7.064 1.00 0.00 C ATOM 103 OG SER A 12 -8.827 5.056 -7.203 1.00 0.00 O ATOM 0 H SER A 12 -8.004 2.976 -5.826 1.00 0.00 H new ATOM 0 HA SER A 12 -7.337 3.391 -8.603 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.134 5.049 -6.017 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.921 5.745 -7.611 1.00 0.00 H new ATOM 0 HG SER A 12 -9.121 5.926 -6.861 1.00 0.00 H new ATOM 109 N PHE A 13 -4.781 3.359 -6.554 1.00 0.00 N ATOM 110 CA PHE A 13 -3.280 3.309 -6.530 1.00 0.00 C ATOM 111 C PHE A 13 -2.744 2.150 -7.386 1.00 0.00 C ATOM 112 O PHE A 13 -1.758 2.295 -8.085 1.00 0.00 O ATOM 113 CB PHE A 13 -2.930 3.106 -5.046 1.00 0.00 C ATOM 114 CG PHE A 13 -1.435 2.972 -4.857 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.615 4.107 -4.858 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.873 1.705 -4.663 1.00 0.00 C ATOM 117 CE1 PHE A 13 0.766 3.971 -4.665 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.505 1.569 -4.473 1.00 0.00 C ATOM 119 CZ PHE A 13 1.326 2.702 -4.474 1.00 0.00 C ATOM 0 H PHE A 13 -5.226 3.256 -5.642 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.832 4.212 -6.945 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.300 3.949 -4.462 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.430 2.214 -4.669 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.046 5.086 -5.007 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.506 0.830 -4.660 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.399 4.846 -4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.936 0.590 -4.325 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.391 2.598 -4.328 1.00 0.00 H new ATOM 129 N LEU A 14 -3.375 1.010 -7.325 1.00 0.00 N ATOM 130 CA LEU A 14 -2.895 -0.164 -8.120 1.00 0.00 C ATOM 131 C LEU A 14 -2.972 0.134 -9.620 1.00 0.00 C ATOM 132 O LEU A 14 -2.080 -0.203 -10.373 1.00 0.00 O ATOM 133 CB LEU A 14 -3.840 -1.310 -7.754 1.00 0.00 C ATOM 134 CG LEU A 14 -3.616 -1.716 -6.298 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.663 -2.754 -5.893 1.00 0.00 C ATOM 136 CD2 LEU A 14 -2.217 -2.318 -6.146 1.00 0.00 C ATOM 0 H LEU A 14 -4.205 0.837 -6.758 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.855 -0.406 -7.900 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.875 -1.002 -7.901 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.665 -2.162 -8.411 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.706 -0.839 -5.658 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.504 -3.045 -4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.660 -2.327 -6.002 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.572 -3.631 -6.533 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.056 -2.608 -5.108 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.127 -3.196 -6.786 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.470 -1.580 -6.436 1.00 0.00 H new ATOM 148 N ALA A 15 -4.035 0.761 -10.056 1.00 0.00 N ATOM 149 CA ALA A 15 -4.177 1.078 -11.514 1.00 0.00 C ATOM 150 C ALA A 15 -3.021 1.971 -11.971 1.00 0.00 C ATOM 151 O ALA A 15 -2.449 1.772 -13.027 1.00 0.00 O ATOM 152 CB ALA A 15 -5.511 1.816 -11.638 1.00 0.00 C ATOM 0 H ALA A 15 -4.811 1.068 -9.469 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.154 0.183 -12.135 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.684 2.081 -12.681 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.317 1.171 -11.289 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.483 2.722 -11.033 1.00 0.00 H new ATOM 158 N ARG A 16 -2.673 2.946 -11.176 1.00 0.00 N ATOM 159 CA ARG A 16 -1.548 3.859 -11.541 1.00 0.00 C ATOM 160 C ARG A 16 -0.250 3.054 -11.655 1.00 0.00 C ATOM 161 O ARG A 16 0.637 3.390 -12.416 1.00 0.00 O ATOM 162 CB ARG A 16 -1.457 4.858 -10.387 1.00 0.00 C ATOM 163 CG ARG A 16 -2.675 5.780 -10.420 1.00 0.00 C ATOM 164 CD ARG A 16 -2.594 6.776 -9.262 1.00 0.00 C ATOM 165 NE ARG A 16 -3.818 7.612 -9.393 1.00 0.00 N ATOM 166 CZ ARG A 16 -3.818 8.645 -10.188 1.00 0.00 C ATOM 167 NH1 ARG A 16 -2.832 9.498 -10.149 1.00 0.00 N ATOM 168 NH2 ARG A 16 -4.804 8.824 -11.025 1.00 0.00 N ATOM 0 H ARG A 16 -3.122 3.152 -10.283 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.707 4.359 -12.497 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.413 4.329 -9.435 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.541 5.443 -10.469 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.715 6.313 -11.370 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.590 5.193 -10.345 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.566 6.263 -8.301 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.691 7.384 -9.325 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.656 7.377 -8.861 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.061 9.357 -9.496 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.832 10.306 -10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.574 8.156 -11.057 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.804 9.632 -11.647 1.00 0.00 H new ATOM 182 N LEU A 17 -0.146 1.985 -10.906 1.00 0.00 N ATOM 183 CA LEU A 17 1.076 1.132 -10.959 1.00 0.00 C ATOM 184 C LEU A 17 0.844 -0.074 -11.892 1.00 0.00 C ATOM 185 O LEU A 17 1.643 -0.989 -11.944 1.00 0.00 O ATOM 186 CB LEU A 17 1.270 0.675 -9.509 1.00 0.00 C ATOM 187 CG LEU A 17 2.629 -0.012 -9.343 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.749 0.997 -9.608 1.00 0.00 C ATOM 189 CD2 LEU A 17 2.755 -0.550 -7.912 1.00 0.00 C ATOM 0 H LEU A 17 -0.863 1.666 -10.255 1.00 0.00 H new ATOM 0 HA LEU A 17 1.948 1.657 -11.348 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.204 1.532 -8.839 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.472 -0.011 -9.227 1.00 0.00 H new ATOM 0 HG LEU A 17 2.709 -0.836 -10.052 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.716 0.507 -9.490 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.659 1.382 -10.624 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.671 1.822 -8.899 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.721 -1.040 -7.791 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.675 0.275 -7.205 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.958 -1.269 -7.722 1.00 0.00 H new ATOM 201 N GLY A 18 -0.237 -0.075 -12.641 1.00 0.00 N ATOM 202 CA GLY A 18 -0.508 -1.211 -13.574 1.00 0.00 C ATOM 203 C GLY A 18 -0.817 -2.484 -12.776 1.00 0.00 C ATOM 204 O GLY A 18 -0.614 -3.584 -13.254 1.00 0.00 O ATOM 0 H GLY A 18 -0.941 0.663 -12.644 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.348 -0.966 -14.223 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.355 -1.377 -14.219 1.00 0.00 H new ATOM 208 N CYS A 19 -1.303 -2.342 -11.569 1.00 0.00 N ATOM 209 CA CYS A 19 -1.626 -3.542 -10.739 1.00 0.00 C ATOM 210 C CYS A 19 -3.131 -3.602 -10.474 1.00 0.00 C ATOM 211 O CYS A 19 -3.820 -2.603 -10.565 1.00 0.00 O ATOM 212 CB CYS A 19 -0.856 -3.347 -9.433 1.00 0.00 C ATOM 213 SG CYS A 19 0.922 -3.445 -9.760 1.00 0.00 S ATOM 0 H CYS A 19 -1.490 -1.445 -11.122 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.350 -4.474 -11.233 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.103 -2.381 -8.994 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.146 -4.109 -8.710 1.00 0.00 H new ATOM 0 HG CYS A 19 1.260 -2.516 -10.604 1.00 0.00 H new ATOM 219 N SER A 20 -3.651 -4.764 -10.152 1.00 0.00 N ATOM 220 CA SER A 20 -5.123 -4.890 -9.881 1.00 0.00 C ATOM 221 C SER A 20 -5.472 -6.316 -9.426 1.00 0.00 C ATOM 222 O SER A 20 -6.368 -6.516 -8.628 1.00 0.00 O ATOM 223 CB SER A 20 -5.815 -4.569 -11.213 1.00 0.00 C ATOM 224 OG SER A 20 -6.496 -3.327 -11.100 1.00 0.00 O ATOM 0 H SER A 20 -3.121 -5.631 -10.065 1.00 0.00 H new ATOM 0 HA SER A 20 -5.443 -4.218 -9.085 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.080 -4.522 -12.016 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.519 -5.361 -11.471 1.00 0.00 H new ATOM 0 HG SER A 20 -5.852 -2.618 -10.893 1.00 0.00 H new ATOM 230 N SER A 21 -4.784 -7.307 -9.942 1.00 0.00 N ATOM 231 CA SER A 21 -5.087 -8.724 -9.557 1.00 0.00 C ATOM 232 C SER A 21 -4.794 -8.974 -8.071 1.00 0.00 C ATOM 233 O SER A 21 -5.307 -9.910 -7.488 1.00 0.00 O ATOM 234 CB SER A 21 -4.173 -9.584 -10.431 1.00 0.00 C ATOM 235 OG SER A 21 -2.836 -9.476 -9.963 1.00 0.00 O ATOM 0 H SER A 21 -4.025 -7.196 -10.614 1.00 0.00 H new ATOM 0 HA SER A 21 -6.141 -8.958 -9.706 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.497 -10.624 -10.402 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.234 -9.260 -11.470 1.00 0.00 H new ATOM 0 HG SER A 21 -2.249 -10.028 -10.521 1.00 0.00 H new ATOM 241 N CYS A 22 -3.988 -8.146 -7.450 1.00 0.00 N ATOM 242 CA CYS A 22 -3.683 -8.341 -5.996 1.00 0.00 C ATOM 243 C CYS A 22 -4.669 -7.550 -5.114 1.00 0.00 C ATOM 244 O CYS A 22 -4.568 -7.560 -3.902 1.00 0.00 O ATOM 245 CB CYS A 22 -2.259 -7.811 -5.818 1.00 0.00 C ATOM 246 SG CYS A 22 -1.088 -8.965 -6.577 1.00 0.00 S ATOM 0 H CYS A 22 -3.529 -7.346 -7.885 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.775 -9.386 -5.699 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.166 -6.827 -6.277 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.034 -7.691 -4.758 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.130 -8.298 -7.149 1.00 0.00 H new ATOM 252 N LEU A 23 -5.603 -6.852 -5.715 1.00 0.00 N ATOM 253 CA LEU A 23 -6.579 -6.042 -4.919 1.00 0.00 C ATOM 254 C LEU A 23 -7.357 -6.928 -3.937 1.00 0.00 C ATOM 255 O LEU A 23 -7.626 -6.527 -2.822 1.00 0.00 O ATOM 256 CB LEU A 23 -7.529 -5.436 -5.959 1.00 0.00 C ATOM 257 CG LEU A 23 -8.589 -4.575 -5.265 1.00 0.00 C ATOM 258 CD1 LEU A 23 -7.939 -3.313 -4.693 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.664 -4.182 -6.280 1.00 0.00 C ATOM 0 H LEU A 23 -5.732 -6.808 -6.726 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.079 -5.281 -4.319 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.965 -4.831 -6.669 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.011 -6.230 -6.529 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.042 -5.143 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.697 -2.704 -4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.173 -3.594 -3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.483 -2.741 -5.501 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.420 -3.569 -5.790 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.208 -3.615 -7.092 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.131 -5.081 -6.682 1.00 0.00 H new ATOM 271 N ASP A 24 -7.744 -8.107 -4.346 1.00 0.00 N ATOM 272 CA ASP A 24 -8.537 -9.005 -3.440 1.00 0.00 C ATOM 273 C ASP A 24 -7.855 -9.185 -2.074 1.00 0.00 C ATOM 274 O ASP A 24 -8.518 -9.293 -1.059 1.00 0.00 O ATOM 275 CB ASP A 24 -8.594 -10.350 -4.172 1.00 0.00 C ATOM 276 CG ASP A 24 -9.490 -10.235 -5.410 1.00 0.00 C ATOM 277 OD1 ASP A 24 -10.365 -9.383 -5.415 1.00 0.00 O ATOM 278 OD2 ASP A 24 -9.288 -11.007 -6.333 1.00 0.00 O ATOM 0 H ASP A 24 -7.547 -8.492 -5.270 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.523 -8.586 -3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.590 -10.656 -4.467 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.979 -11.121 -3.504 1.00 0.00 H new ATOM 283 N TYR A 25 -6.548 -9.236 -2.042 1.00 0.00 N ATOM 284 CA TYR A 25 -5.836 -9.433 -0.737 1.00 0.00 C ATOM 285 C TYR A 25 -6.074 -8.248 0.209 1.00 0.00 C ATOM 286 O TYR A 25 -6.247 -8.426 1.400 1.00 0.00 O ATOM 287 CB TYR A 25 -4.355 -9.536 -1.103 1.00 0.00 C ATOM 288 CG TYR A 25 -4.136 -10.767 -1.948 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.425 -12.032 -1.425 1.00 0.00 C ATOM 290 CD2 TYR A 25 -3.649 -10.644 -3.254 1.00 0.00 C ATOM 291 CE1 TYR A 25 -4.226 -13.175 -2.207 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.449 -11.788 -4.038 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.738 -13.054 -3.514 1.00 0.00 C ATOM 294 OH TYR A 25 -3.543 -14.181 -4.285 1.00 0.00 O ATOM 0 H TYR A 25 -5.942 -9.150 -2.858 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.195 -10.319 -0.214 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.040 -8.646 -1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.748 -9.588 -0.199 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.802 -12.126 -0.417 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.427 -9.667 -3.658 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.449 -14.151 -1.802 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.072 -11.693 -5.046 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.202 -13.920 -5.166 1.00 0.00 H new ATOM 304 N PHE A 26 -6.071 -7.045 -0.306 1.00 0.00 N ATOM 305 CA PHE A 26 -6.287 -5.850 0.571 1.00 0.00 C ATOM 306 C PHE A 26 -7.736 -5.807 1.067 1.00 0.00 C ATOM 307 O PHE A 26 -8.005 -5.468 2.200 1.00 0.00 O ATOM 308 CB PHE A 26 -6.004 -4.638 -0.318 1.00 0.00 C ATOM 309 CG PHE A 26 -4.533 -4.582 -0.655 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.645 -3.894 0.181 1.00 0.00 C ATOM 311 CD2 PHE A 26 -4.059 -5.214 -1.811 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.283 -3.839 -0.140 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.697 -5.160 -2.131 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.809 -4.473 -1.295 1.00 0.00 C ATOM 0 H PHE A 26 -5.929 -6.837 -1.294 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.644 -5.874 1.451 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.594 -4.701 -1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.304 -3.723 0.193 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.010 -3.406 1.073 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.744 -5.743 -2.456 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.598 -3.307 0.504 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.332 -5.648 -3.022 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.758 -4.432 -1.541 1.00 0.00 H new ATOM 324 N THR A 27 -8.662 -6.134 0.210 1.00 0.00 N ATOM 325 CA THR A 27 -10.104 -6.098 0.607 1.00 0.00 C ATOM 326 C THR A 27 -10.427 -7.208 1.610 1.00 0.00 C ATOM 327 O THR A 27 -11.154 -6.999 2.564 1.00 0.00 O ATOM 328 CB THR A 27 -10.880 -6.309 -0.694 1.00 0.00 C ATOM 329 OG1 THR A 27 -10.476 -7.534 -1.289 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.598 -5.153 -1.653 1.00 0.00 C ATOM 0 H THR A 27 -8.486 -6.426 -0.751 1.00 0.00 H new ATOM 0 HA THR A 27 -10.364 -5.159 1.095 1.00 0.00 H new ATOM 0 HB THR A 27 -11.948 -6.344 -0.480 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.579 -7.770 -0.974 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.152 -5.305 -2.579 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.910 -4.215 -1.194 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.531 -5.113 -1.871 1.00 0.00 H new ATOM 338 N THR A 28 -9.901 -8.383 1.398 1.00 0.00 N ATOM 339 CA THR A 28 -10.180 -9.517 2.332 1.00 0.00 C ATOM 340 C THR A 28 -9.549 -9.275 3.711 1.00 0.00 C ATOM 341 O THR A 28 -9.902 -9.928 4.676 1.00 0.00 O ATOM 342 CB THR A 28 -9.565 -10.749 1.666 1.00 0.00 C ATOM 343 OG1 THR A 28 -9.959 -10.791 0.302 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.053 -12.012 2.377 1.00 0.00 C ATOM 0 H THR A 28 -9.287 -8.610 0.616 1.00 0.00 H new ATOM 0 HA THR A 28 -11.250 -9.635 2.505 1.00 0.00 H new ATOM 0 HB THR A 28 -8.478 -10.695 1.731 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.187 -10.593 -0.268 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.614 -12.889 1.902 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.753 -11.979 3.424 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.140 -12.069 2.312 1.00 0.00 H new ATOM 352 N GLN A 29 -8.601 -8.370 3.813 1.00 0.00 N ATOM 353 CA GLN A 29 -7.935 -8.127 5.134 1.00 0.00 C ATOM 354 C GLN A 29 -8.512 -6.903 5.864 1.00 0.00 C ATOM 355 O GLN A 29 -8.158 -6.640 6.999 1.00 0.00 O ATOM 356 CB GLN A 29 -6.473 -7.883 4.770 1.00 0.00 C ATOM 357 CG GLN A 29 -5.898 -9.134 4.105 1.00 0.00 C ATOM 358 CD GLN A 29 -5.527 -10.161 5.177 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.269 -9.808 6.310 1.00 0.00 O ATOM 360 NE2 GLN A 29 -5.492 -11.429 4.867 1.00 0.00 N ATOM 0 H GLN A 29 -8.262 -7.793 3.043 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.081 -8.965 5.815 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.392 -7.030 4.096 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.900 -7.638 5.664 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.628 -9.560 3.416 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.018 -8.874 3.517 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.708 -11.728 3.916 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.248 -12.121 5.576 1.00 0.00 H new ATOM 369 N GLY A 30 -9.381 -6.149 5.235 1.00 0.00 N ATOM 370 CA GLY A 30 -9.953 -4.940 5.911 1.00 0.00 C ATOM 371 C GLY A 30 -9.119 -3.686 5.575 1.00 0.00 C ATOM 372 O GLY A 30 -9.352 -2.620 6.111 1.00 0.00 O ATOM 0 H GLY A 30 -9.718 -6.317 4.287 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.985 -4.793 5.593 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.970 -5.094 6.990 1.00 0.00 H new ATOM 376 N LEU A 31 -8.165 -3.809 4.682 1.00 0.00 N ATOM 377 CA LEU A 31 -7.333 -2.632 4.297 1.00 0.00 C ATOM 378 C LEU A 31 -7.840 -2.054 2.977 1.00 0.00 C ATOM 379 O LEU A 31 -7.798 -2.709 1.951 1.00 0.00 O ATOM 380 CB LEU A 31 -5.917 -3.183 4.137 1.00 0.00 C ATOM 381 CG LEU A 31 -5.367 -3.566 5.513 1.00 0.00 C ATOM 382 CD1 LEU A 31 -5.553 -5.066 5.743 1.00 0.00 C ATOM 383 CD2 LEU A 31 -3.878 -3.219 5.584 1.00 0.00 C ATOM 0 H LEU A 31 -7.929 -4.678 4.204 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.372 -1.831 5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.925 -4.053 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.274 -2.437 3.670 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.906 -3.013 6.283 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.160 -5.335 6.724 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.614 -5.312 5.697 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.018 -5.621 4.973 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.487 -3.492 6.564 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.339 -3.769 4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.746 -2.149 5.426 1.00 0.00 H new ATOM 395 N THR A 32 -8.342 -0.844 2.999 1.00 0.00 N ATOM 396 CA THR A 32 -8.877 -0.240 1.745 1.00 0.00 C ATOM 397 C THR A 32 -8.360 1.188 1.516 1.00 0.00 C ATOM 398 O THR A 32 -8.990 1.949 0.802 1.00 0.00 O ATOM 399 CB THR A 32 -10.397 -0.227 1.929 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.726 0.529 3.087 1.00 0.00 O ATOM 401 CG2 THR A 32 -10.911 -1.659 2.088 1.00 0.00 C ATOM 0 H THR A 32 -8.403 -0.253 3.828 1.00 0.00 H new ATOM 0 HA THR A 32 -8.558 -0.812 0.874 1.00 0.00 H new ATOM 0 HB THR A 32 -10.863 0.225 1.054 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.699 0.540 3.205 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.993 -1.645 2.219 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.661 -2.236 1.198 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.446 -2.118 2.961 1.00 0.00 H new ATOM 409 N THR A 33 -7.231 1.576 2.080 1.00 0.00 N ATOM 410 CA THR A 33 -6.735 2.966 1.827 1.00 0.00 C ATOM 411 C THR A 33 -5.206 2.996 1.772 1.00 0.00 C ATOM 412 O THR A 33 -4.526 2.176 2.358 1.00 0.00 O ATOM 413 CB THR A 33 -7.248 3.836 2.983 1.00 0.00 C ATOM 414 OG1 THR A 33 -8.411 3.255 3.561 1.00 0.00 O ATOM 415 CG2 THR A 33 -7.594 5.232 2.447 1.00 0.00 C ATOM 0 H THR A 33 -6.648 1.002 2.689 1.00 0.00 H new ATOM 0 HA THR A 33 -7.096 3.336 0.868 1.00 0.00 H new ATOM 0 HB THR A 33 -6.472 3.908 3.745 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.727 3.819 4.298 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.959 5.855 3.263 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.703 5.687 2.014 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.366 5.147 1.682 1.00 0.00 H new ATOM 423 N ILE A 34 -4.669 3.943 1.059 1.00 0.00 N ATOM 424 CA ILE A 34 -3.192 4.066 0.935 1.00 0.00 C ATOM 425 C ILE A 34 -2.565 4.529 2.262 1.00 0.00 C ATOM 426 O ILE A 34 -1.450 4.180 2.586 1.00 0.00 O ATOM 427 CB ILE A 34 -2.989 5.106 -0.180 1.00 0.00 C ATOM 428 CG1 ILE A 34 -1.518 5.133 -0.568 1.00 0.00 C ATOM 429 CG2 ILE A 34 -3.431 6.501 0.284 1.00 0.00 C ATOM 430 CD1 ILE A 34 -1.362 5.770 -1.949 1.00 0.00 C ATOM 0 H ILE A 34 -5.200 4.649 0.548 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.710 3.117 0.701 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.598 4.827 -1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.947 5.697 0.170 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.115 4.120 -0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.277 7.218 -0.522 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.487 6.477 0.552 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.843 6.799 1.152 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.308 5.788 -2.224 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.919 5.188 -2.683 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.748 6.789 -1.925 1.00 0.00 H new ATOM 442 N TYR A 35 -3.273 5.337 3.002 1.00 0.00 N ATOM 443 CA TYR A 35 -2.730 5.870 4.293 1.00 0.00 C ATOM 444 C TYR A 35 -2.383 4.776 5.310 1.00 0.00 C ATOM 445 O TYR A 35 -1.386 4.890 6.002 1.00 0.00 O ATOM 446 CB TYR A 35 -3.811 6.800 4.839 1.00 0.00 C ATOM 447 CG TYR A 35 -3.690 8.128 4.137 1.00 0.00 C ATOM 448 CD1 TYR A 35 -2.548 8.908 4.342 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.699 8.574 3.278 1.00 0.00 C ATOM 450 CE1 TYR A 35 -2.411 10.136 3.690 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.566 9.806 2.625 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.421 10.587 2.831 1.00 0.00 C ATOM 453 OH TYR A 35 -3.286 11.799 2.186 1.00 0.00 O ATOM 0 H TYR A 35 -4.213 5.656 2.769 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.786 6.385 4.115 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -4.800 6.372 4.674 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.695 6.927 5.915 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.770 8.561 5.006 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.580 7.969 3.118 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.527 10.737 3.848 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.345 10.154 1.963 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.074 11.962 1.627 1.00 0.00 H new ATOM 463 N GLN A 36 -3.177 3.738 5.441 1.00 0.00 N ATOM 464 CA GLN A 36 -2.837 2.693 6.460 1.00 0.00 C ATOM 465 C GLN A 36 -1.593 1.900 6.037 1.00 0.00 C ATOM 466 O GLN A 36 -0.947 1.279 6.860 1.00 0.00 O ATOM 467 CB GLN A 36 -4.077 1.801 6.578 1.00 0.00 C ATOM 468 CG GLN A 36 -4.333 1.046 5.277 1.00 0.00 C ATOM 469 CD GLN A 36 -5.746 0.459 5.311 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.471 0.533 4.340 1.00 0.00 O ATOM 471 NE2 GLN A 36 -6.169 -0.121 6.402 1.00 0.00 N ATOM 0 H GLN A 36 -4.026 3.571 4.901 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.589 3.134 7.425 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.942 1.091 7.394 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.946 2.411 6.826 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.225 1.717 4.425 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.598 0.251 5.152 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.558 -0.182 7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.110 -0.513 6.439 1.00 0.00 H new ATOM 480 N ILE A 37 -1.238 1.929 4.773 1.00 0.00 N ATOM 481 CA ILE A 37 -0.013 1.184 4.330 1.00 0.00 C ATOM 482 C ILE A 37 1.201 2.131 4.185 1.00 0.00 C ATOM 483 O ILE A 37 2.268 1.709 3.780 1.00 0.00 O ATOM 484 CB ILE A 37 -0.370 0.547 2.983 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.745 1.631 1.970 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.556 -0.402 3.167 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.721 1.040 0.559 1.00 0.00 C ATOM 0 H ILE A 37 -1.736 2.429 4.037 1.00 0.00 H new ATOM 0 HA ILE A 37 0.274 0.432 5.065 1.00 0.00 H new ATOM 0 HB ILE A 37 0.493 -0.006 2.613 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.736 2.026 2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.047 2.465 2.038 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.811 -0.856 2.209 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.290 -1.183 3.879 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.413 0.156 3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.988 1.811 -0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.279 0.666 0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.437 0.220 0.496 1.00 0.00 H new ATOM 499 N GLU A 38 1.055 3.398 4.515 1.00 0.00 N ATOM 500 CA GLU A 38 2.211 4.352 4.398 1.00 0.00 C ATOM 501 C GLU A 38 3.380 3.920 5.293 1.00 0.00 C ATOM 502 O GLU A 38 4.530 4.160 4.974 1.00 0.00 O ATOM 503 CB GLU A 38 1.683 5.718 4.851 1.00 0.00 C ATOM 504 CG GLU A 38 0.710 6.270 3.811 1.00 0.00 C ATOM 505 CD GLU A 38 1.473 6.613 2.531 1.00 0.00 C ATOM 506 OE1 GLU A 38 2.386 7.419 2.607 1.00 0.00 O ATOM 507 OE2 GLU A 38 1.134 6.063 1.496 1.00 0.00 O ATOM 0 H GLU A 38 0.188 3.811 4.859 1.00 0.00 H new ATOM 0 HA GLU A 38 2.587 4.379 3.375 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.183 5.623 5.815 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.513 6.411 4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.067 5.536 3.598 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.211 7.158 4.199 1.00 0.00 H new ATOM 514 N HIS A 39 3.098 3.296 6.408 1.00 0.00 N ATOM 515 CA HIS A 39 4.196 2.861 7.326 1.00 0.00 C ATOM 516 C HIS A 39 4.553 1.386 7.088 1.00 0.00 C ATOM 517 O HIS A 39 5.631 0.940 7.434 1.00 0.00 O ATOM 518 CB HIS A 39 3.631 3.055 8.734 1.00 0.00 C ATOM 519 CG HIS A 39 3.378 4.519 8.977 1.00 0.00 C ATOM 520 ND1 HIS A 39 4.327 5.348 9.557 1.00 0.00 N ATOM 521 CD2 HIS A 39 2.290 5.315 8.721 1.00 0.00 C ATOM 522 CE1 HIS A 39 3.795 6.582 9.629 1.00 0.00 C ATOM 523 NE2 HIS A 39 2.555 6.618 9.134 1.00 0.00 N ATOM 0 H HIS A 39 2.155 3.068 6.723 1.00 0.00 H new ATOM 0 HA HIS A 39 5.111 3.431 7.166 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.705 2.492 8.846 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.331 2.668 9.475 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.368 4.981 8.268 1.00 0.00 H new ATOM 0 HE1 HIS A 39 4.309 7.440 10.038 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.936 7.426 9.072 1.00 0.00 H new ATOM 531 N TYR A 40 3.658 0.630 6.500 1.00 0.00 N ATOM 532 CA TYR A 40 3.945 -0.817 6.239 1.00 0.00 C ATOM 533 C TYR A 40 5.167 -0.964 5.324 1.00 0.00 C ATOM 534 O TYR A 40 5.327 -0.230 4.367 1.00 0.00 O ATOM 535 CB TYR A 40 2.691 -1.353 5.538 1.00 0.00 C ATOM 536 CG TYR A 40 1.646 -1.731 6.563 1.00 0.00 C ATOM 537 CD1 TYR A 40 0.952 -0.738 7.269 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.370 -3.082 6.807 1.00 0.00 C ATOM 539 CE1 TYR A 40 -0.014 -1.099 8.216 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.405 -3.441 7.754 1.00 0.00 C ATOM 541 CZ TYR A 40 -0.287 -2.450 8.458 1.00 0.00 C ATOM 542 OH TYR A 40 -1.239 -2.804 9.393 1.00 0.00 O ATOM 0 H TYR A 40 2.741 0.951 6.189 1.00 0.00 H new ATOM 0 HA TYR A 40 4.167 -1.360 7.157 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.292 -0.597 4.861 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.947 -2.221 4.931 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.162 0.305 7.082 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.903 -3.848 6.263 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.549 -0.334 8.760 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.194 -4.483 7.942 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.306 -3.781 9.438 1.00 0.00 H new ATOM 552 N SER A 41 6.028 -1.912 5.610 1.00 0.00 N ATOM 553 CA SER A 41 7.240 -2.120 4.758 1.00 0.00 C ATOM 554 C SER A 41 7.096 -3.418 3.960 1.00 0.00 C ATOM 555 O SER A 41 6.029 -3.987 3.893 1.00 0.00 O ATOM 556 CB SER A 41 8.407 -2.212 5.738 1.00 0.00 C ATOM 557 OG SER A 41 8.357 -1.109 6.633 1.00 0.00 O ATOM 0 H SER A 41 5.942 -2.552 6.400 1.00 0.00 H new ATOM 0 HA SER A 41 7.386 -1.316 4.037 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.357 -3.148 6.294 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.353 -2.213 5.196 1.00 0.00 H new ATOM 0 HG SER A 41 9.104 -1.166 7.265 1.00 0.00 H new ATOM 563 N MET A 42 8.156 -3.880 3.344 1.00 0.00 N ATOM 564 CA MET A 42 8.069 -5.144 2.541 1.00 0.00 C ATOM 565 C MET A 42 7.659 -6.328 3.430 1.00 0.00 C ATOM 566 O MET A 42 6.851 -7.152 3.047 1.00 0.00 O ATOM 567 CB MET A 42 9.479 -5.371 1.989 1.00 0.00 C ATOM 568 CG MET A 42 9.793 -4.316 0.928 1.00 0.00 C ATOM 569 SD MET A 42 11.443 -4.623 0.251 1.00 0.00 S ATOM 570 CE MET A 42 11.521 -3.172 -0.826 1.00 0.00 C ATOM 0 H MET A 42 9.076 -3.440 3.361 1.00 0.00 H new ATOM 0 HA MET A 42 7.322 -5.064 1.751 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.209 -5.317 2.797 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.555 -6.369 1.557 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.049 -4.351 0.133 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.746 -3.319 1.365 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.021 -3.437 -1.758 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.511 -2.824 -1.042 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.079 -2.379 -0.328 1.00 0.00 H new ATOM 580 N ASP A 43 8.220 -6.415 4.609 1.00 0.00 N ATOM 581 CA ASP A 43 7.880 -7.548 5.536 1.00 0.00 C ATOM 582 C ASP A 43 6.401 -7.517 5.935 1.00 0.00 C ATOM 583 O ASP A 43 5.705 -8.512 5.875 1.00 0.00 O ATOM 584 CB ASP A 43 8.757 -7.375 6.794 1.00 0.00 C ATOM 585 CG ASP A 43 8.812 -5.915 7.270 1.00 0.00 C ATOM 586 OD1 ASP A 43 9.366 -5.100 6.551 1.00 0.00 O ATOM 587 OD2 ASP A 43 8.301 -5.642 8.343 1.00 0.00 O ATOM 0 H ASP A 43 8.902 -5.750 4.975 1.00 0.00 H new ATOM 0 HA ASP A 43 8.064 -8.502 5.042 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.366 -8.002 7.596 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.767 -7.724 6.581 1.00 0.00 H new ATOM 592 N ASP A 44 5.937 -6.380 6.358 1.00 0.00 N ATOM 593 CA ASP A 44 4.512 -6.244 6.792 1.00 0.00 C ATOM 594 C ASP A 44 3.560 -6.550 5.630 1.00 0.00 C ATOM 595 O ASP A 44 2.495 -7.107 5.820 1.00 0.00 O ATOM 596 CB ASP A 44 4.369 -4.787 7.235 1.00 0.00 C ATOM 597 CG ASP A 44 5.147 -4.566 8.536 1.00 0.00 C ATOM 598 OD1 ASP A 44 5.264 -5.506 9.305 1.00 0.00 O ATOM 599 OD2 ASP A 44 5.613 -3.457 8.740 1.00 0.00 O ATOM 0 H ASP A 44 6.487 -5.524 6.425 1.00 0.00 H new ATOM 0 HA ASP A 44 4.261 -6.942 7.591 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.744 -4.122 6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.317 -4.543 7.383 1.00 0.00 H new ATOM 604 N LEU A 45 3.935 -6.181 4.435 1.00 0.00 N ATOM 605 CA LEU A 45 3.061 -6.434 3.250 1.00 0.00 C ATOM 606 C LEU A 45 3.014 -7.934 2.941 1.00 0.00 C ATOM 607 O LEU A 45 2.049 -8.428 2.389 1.00 0.00 O ATOM 608 CB LEU A 45 3.707 -5.655 2.096 1.00 0.00 C ATOM 609 CG LEU A 45 2.759 -5.620 0.889 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.471 -4.882 1.267 1.00 0.00 C ATOM 611 CD2 LEU A 45 3.438 -4.886 -0.273 1.00 0.00 C ATOM 0 H LEU A 45 4.816 -5.711 4.226 1.00 0.00 H new ATOM 0 HA LEU A 45 2.032 -6.115 3.419 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.938 -4.639 2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.650 -6.123 1.814 1.00 0.00 H new ATOM 0 HG LEU A 45 2.520 -6.641 0.590 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.800 -4.859 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.985 -5.399 2.094 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.711 -3.862 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.765 -4.861 -1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.677 -3.867 0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.355 -5.408 -0.547 1.00 0.00 H new ATOM 623 N ALA A 46 4.051 -8.663 3.288 1.00 0.00 N ATOM 624 CA ALA A 46 4.064 -10.136 3.011 1.00 0.00 C ATOM 625 C ALA A 46 2.895 -10.824 3.723 1.00 0.00 C ATOM 626 O ALA A 46 2.199 -11.633 3.140 1.00 0.00 O ATOM 627 CB ALA A 46 5.400 -10.639 3.563 1.00 0.00 C ATOM 0 H ALA A 46 4.886 -8.302 3.750 1.00 0.00 H new ATOM 0 HA ALA A 46 3.958 -10.352 1.948 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.481 -11.713 3.396 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.219 -10.130 3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.453 -10.433 4.632 1.00 0.00 H new ATOM 633 N SER A 47 2.677 -10.521 4.983 1.00 0.00 N ATOM 634 CA SER A 47 1.553 -11.171 5.739 1.00 0.00 C ATOM 635 C SER A 47 0.218 -10.980 5.003 1.00 0.00 C ATOM 636 O SER A 47 -0.727 -11.715 5.221 1.00 0.00 O ATOM 637 CB SER A 47 1.519 -10.469 7.097 1.00 0.00 C ATOM 638 OG SER A 47 1.314 -9.076 6.901 1.00 0.00 O ATOM 0 H SER A 47 3.228 -9.852 5.521 1.00 0.00 H new ATOM 0 HA SER A 47 1.704 -12.246 5.839 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.721 -10.883 7.713 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.454 -10.639 7.631 1.00 0.00 H new ATOM 0 HG SER A 47 2.160 -8.654 6.642 1.00 0.00 H new ATOM 644 N LEU A 48 0.137 -10.002 4.133 1.00 0.00 N ATOM 645 CA LEU A 48 -1.131 -9.757 3.374 1.00 0.00 C ATOM 646 C LEU A 48 -1.378 -10.842 2.305 1.00 0.00 C ATOM 647 O LEU A 48 -2.338 -10.761 1.567 1.00 0.00 O ATOM 648 CB LEU A 48 -0.927 -8.397 2.705 1.00 0.00 C ATOM 649 CG LEU A 48 -2.251 -7.633 2.678 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.522 -7.037 4.061 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.168 -6.506 1.645 1.00 0.00 C ATOM 0 H LEU A 48 0.899 -9.359 3.915 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.998 -9.781 4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.176 -7.823 3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.553 -8.532 1.690 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.059 -8.314 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.466 -6.492 4.044 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.579 -7.838 4.798 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.714 -6.356 4.328 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.112 -5.961 1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.361 -5.825 1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.973 -6.929 0.660 1.00 0.00 H new ATOM 663 N LYS A 49 -0.517 -11.849 2.218 1.00 0.00 N ATOM 664 CA LYS A 49 -0.651 -12.976 1.218 1.00 0.00 C ATOM 665 C LYS A 49 -0.182 -12.547 -0.178 1.00 0.00 C ATOM 666 O LYS A 49 -0.304 -13.296 -1.128 1.00 0.00 O ATOM 667 CB LYS A 49 -2.126 -13.432 1.185 1.00 0.00 C ATOM 668 CG LYS A 49 -2.626 -13.684 2.613 1.00 0.00 C ATOM 669 CD LYS A 49 -3.958 -14.440 2.570 1.00 0.00 C ATOM 670 CE LYS A 49 -5.044 -13.539 1.978 1.00 0.00 C ATOM 671 NZ LYS A 49 -6.327 -14.095 2.494 1.00 0.00 N ATOM 0 H LYS A 49 0.300 -11.935 2.822 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.014 -13.805 1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.740 -12.671 0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.222 -14.341 0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.888 -14.261 3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.752 -12.736 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.855 -15.344 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.241 -14.755 3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.910 -12.503 2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.018 -13.552 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.121 -13.530 2.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.430 -15.080 2.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.326 -14.063 3.534 1.00 0.00 H new ATOM 685 N ILE A 50 0.386 -11.372 -0.309 1.00 0.00 N ATOM 686 CA ILE A 50 0.900 -10.927 -1.641 1.00 0.00 C ATOM 687 C ILE A 50 2.257 -11.600 -1.920 1.00 0.00 C ATOM 688 O ILE A 50 3.046 -11.776 -1.011 1.00 0.00 O ATOM 689 CB ILE A 50 1.059 -9.407 -1.518 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.296 -8.771 -1.193 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.575 -8.837 -2.839 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.088 -7.322 -0.752 1.00 0.00 C ATOM 0 H ILE A 50 0.515 -10.703 0.450 1.00 0.00 H new ATOM 0 HA ILE A 50 0.234 -11.194 -2.462 1.00 0.00 H new ATOM 0 HB ILE A 50 1.768 -9.186 -0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.945 -8.806 -2.068 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.794 -9.334 -0.404 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.687 -7.756 -2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.541 -9.284 -3.076 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.865 -9.063 -3.635 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.053 -6.870 -0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.545 -7.299 0.135 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.392 -6.763 -1.555 1.00 0.00 H new ATOM 704 N PRO A 51 2.498 -11.938 -3.168 1.00 0.00 N ATOM 705 CA PRO A 51 3.813 -12.574 -3.495 1.00 0.00 C ATOM 706 C PRO A 51 4.954 -11.585 -3.225 1.00 0.00 C ATOM 707 O PRO A 51 4.716 -10.416 -2.993 1.00 0.00 O ATOM 708 CB PRO A 51 3.707 -12.903 -4.982 1.00 0.00 C ATOM 709 CG PRO A 51 2.689 -11.948 -5.502 1.00 0.00 C ATOM 710 CD PRO A 51 1.698 -11.748 -4.390 1.00 0.00 C ATOM 0 HA PRO A 51 4.024 -13.459 -2.895 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.665 -12.776 -5.486 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.399 -13.937 -5.139 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.151 -11.003 -5.787 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.201 -12.345 -6.392 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.252 -10.754 -4.426 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.880 -12.467 -4.449 1.00 0.00 H new ATOM 718 N GLU A 52 6.191 -12.032 -3.261 1.00 0.00 N ATOM 719 CA GLU A 52 7.344 -11.102 -3.013 1.00 0.00 C ATOM 720 C GLU A 52 7.506 -10.122 -4.179 1.00 0.00 C ATOM 721 O GLU A 52 7.893 -8.983 -4.004 1.00 0.00 O ATOM 722 CB GLU A 52 8.575 -12.006 -2.908 1.00 0.00 C ATOM 723 CG GLU A 52 8.406 -12.965 -1.728 1.00 0.00 C ATOM 724 CD GLU A 52 9.615 -13.899 -1.652 1.00 0.00 C ATOM 725 OE1 GLU A 52 10.588 -13.525 -1.018 1.00 0.00 O ATOM 726 OE2 GLU A 52 9.548 -14.970 -2.232 1.00 0.00 O ATOM 0 H GLU A 52 6.451 -13.000 -3.451 1.00 0.00 H new ATOM 0 HA GLU A 52 7.195 -10.504 -2.114 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.705 -12.569 -3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.472 -11.402 -2.774 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.309 -12.402 -0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.491 -13.546 -1.846 1.00 0.00 H new ATOM 733 N GLN A 53 7.221 -10.578 -5.367 1.00 0.00 N ATOM 734 CA GLN A 53 7.362 -9.709 -6.581 1.00 0.00 C ATOM 735 C GLN A 53 6.459 -8.467 -6.469 1.00 0.00 C ATOM 736 O GLN A 53 6.689 -7.461 -7.121 1.00 0.00 O ATOM 737 CB GLN A 53 6.923 -10.624 -7.747 1.00 0.00 C ATOM 738 CG GLN A 53 6.528 -9.799 -8.978 1.00 0.00 C ATOM 739 CD GLN A 53 6.849 -10.583 -10.248 1.00 0.00 C ATOM 740 OE1 GLN A 53 5.961 -11.055 -10.929 1.00 0.00 O ATOM 741 NE2 GLN A 53 8.094 -10.746 -10.592 1.00 0.00 N ATOM 0 H GLN A 53 6.893 -11.525 -5.556 1.00 0.00 H new ATOM 0 HA GLN A 53 8.374 -9.326 -6.715 1.00 0.00 H new ATOM 0 HB2 GLN A 53 7.735 -11.303 -8.006 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.080 -11.240 -7.433 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.464 -9.563 -8.944 1.00 0.00 H new ATOM 0 HG3 GLN A 53 7.065 -8.850 -8.979 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.838 -10.349 -10.018 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.326 -11.271 -11.435 1.00 0.00 H new ATOM 750 N PHE A 54 5.466 -8.522 -5.636 1.00 0.00 N ATOM 751 CA PHE A 54 4.566 -7.350 -5.459 1.00 0.00 C ATOM 752 C PHE A 54 4.888 -6.592 -4.164 1.00 0.00 C ATOM 753 O PHE A 54 4.329 -5.543 -3.915 1.00 0.00 O ATOM 754 CB PHE A 54 3.162 -7.943 -5.409 1.00 0.00 C ATOM 755 CG PHE A 54 2.666 -8.170 -6.815 1.00 0.00 C ATOM 756 CD1 PHE A 54 3.221 -9.190 -7.597 1.00 0.00 C ATOM 757 CD2 PHE A 54 1.652 -7.359 -7.337 1.00 0.00 C ATOM 758 CE1 PHE A 54 2.761 -9.400 -8.901 1.00 0.00 C ATOM 759 CE2 PHE A 54 1.191 -7.570 -8.642 1.00 0.00 C ATOM 760 CZ PHE A 54 1.746 -8.590 -9.424 1.00 0.00 C ATOM 0 H PHE A 54 5.234 -9.334 -5.064 1.00 0.00 H new ATOM 0 HA PHE A 54 4.679 -6.624 -6.265 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.172 -8.884 -4.858 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.489 -7.270 -4.878 1.00 0.00 H new ATOM 0 HD1 PHE A 54 4.004 -9.815 -7.193 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.226 -6.571 -6.734 1.00 0.00 H new ATOM 0 HE1 PHE A 54 3.189 -10.187 -9.504 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.407 -6.946 -9.045 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.391 -8.752 -10.431 1.00 0.00 H new ATOM 770 N ARG A 55 5.772 -7.104 -3.331 1.00 0.00 N ATOM 771 CA ARG A 55 6.093 -6.376 -2.064 1.00 0.00 C ATOM 772 C ARG A 55 6.872 -5.100 -2.382 1.00 0.00 C ATOM 773 O ARG A 55 6.645 -4.062 -1.787 1.00 0.00 O ATOM 774 CB ARG A 55 6.954 -7.326 -1.229 1.00 0.00 C ATOM 775 CG ARG A 55 6.106 -8.505 -0.743 1.00 0.00 C ATOM 776 CD ARG A 55 6.841 -9.271 0.372 1.00 0.00 C ATOM 777 NE ARG A 55 8.184 -9.624 -0.178 1.00 0.00 N ATOM 778 CZ ARG A 55 9.053 -10.242 0.576 1.00 0.00 C ATOM 779 NH1 ARG A 55 8.671 -11.229 1.340 1.00 0.00 N ATOM 780 NH2 ARG A 55 10.304 -9.871 0.569 1.00 0.00 N ATOM 0 H ARG A 55 6.275 -7.980 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 55 5.189 -6.089 -1.527 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.792 -7.690 -1.824 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.376 -6.794 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 55 5.147 -8.143 -0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.894 -9.176 -1.575 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.937 -8.657 1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 55 6.290 -10.167 0.657 1.00 0.00 H new ATOM 0 HE ARG A 55 8.422 -9.383 -1.140 1.00 0.00 H new ATOM 0 HH11 ARG A 55 7.693 -11.518 1.349 1.00 0.00 H new ATOM 0 HH12 ARG A 55 9.351 -11.711 1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.603 -9.098 -0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 55 10.982 -10.354 1.158 1.00 0.00 H new ATOM 794 N HIS A 56 7.781 -5.169 -3.321 1.00 0.00 N ATOM 795 CA HIS A 56 8.570 -3.958 -3.689 1.00 0.00 C ATOM 796 C HIS A 56 7.792 -3.117 -4.711 1.00 0.00 C ATOM 797 O HIS A 56 7.995 -1.924 -4.820 1.00 0.00 O ATOM 798 CB HIS A 56 9.886 -4.490 -4.280 1.00 0.00 C ATOM 799 CG HIS A 56 9.630 -5.206 -5.583 1.00 0.00 C ATOM 800 ND1 HIS A 56 9.262 -4.743 -6.822 1.00 0.00 N flip ATOM 801 CD2 HIS A 56 9.748 -6.580 -5.712 1.00 0.00 C flip ATOM 802 CE1 HIS A 56 9.152 -5.810 -7.708 1.00 0.00 C flip ATOM 803 NE2 HIS A 56 9.456 -6.893 -6.988 1.00 0.00 N flip ATOM 0 H HIS A 56 8.010 -6.012 -3.848 1.00 0.00 H new ATOM 0 HA HIS A 56 8.761 -3.309 -2.834 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.579 -3.664 -4.442 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.361 -5.170 -3.572 1.00 0.00 H new ATOM 0 HD1 HIS A 56 9.095 -3.765 -7.057 1.00 0.00 H new ATOM 0 HD2 HIS A 56 10.024 -7.273 -4.931 1.00 0.00 H new ATOM 0 HE1 HIS A 56 8.880 -5.771 -8.752 1.00 0.00 H new ATOM 811 N ALA A 57 6.911 -3.736 -5.459 1.00 0.00 N ATOM 812 CA ALA A 57 6.121 -2.971 -6.472 1.00 0.00 C ATOM 813 C ALA A 57 5.168 -1.993 -5.776 1.00 0.00 C ATOM 814 O ALA A 57 5.082 -0.835 -6.135 1.00 0.00 O ATOM 815 CB ALA A 57 5.331 -4.026 -7.248 1.00 0.00 C ATOM 0 H ALA A 57 6.706 -4.734 -5.412 1.00 0.00 H new ATOM 0 HA ALA A 57 6.761 -2.380 -7.127 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.725 -3.538 -8.012 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.023 -4.722 -7.723 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.681 -4.571 -6.563 1.00 0.00 H new ATOM 821 N ILE A 58 4.449 -2.458 -4.784 1.00 0.00 N ATOM 822 CA ILE A 58 3.490 -1.566 -4.059 1.00 0.00 C ATOM 823 C ILE A 58 4.249 -0.533 -3.215 1.00 0.00 C ATOM 824 O ILE A 58 3.896 0.628 -3.170 1.00 0.00 O ATOM 825 CB ILE A 58 2.687 -2.507 -3.151 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.960 -3.560 -4.005 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.659 -1.700 -2.347 1.00 0.00 C ATOM 828 CD1 ILE A 58 0.997 -2.885 -4.989 1.00 0.00 C ATOM 0 H ILE A 58 4.485 -3.419 -4.444 1.00 0.00 H new ATOM 0 HA ILE A 58 2.852 -1.007 -4.744 1.00 0.00 H new ATOM 0 HB ILE A 58 3.369 -3.008 -2.465 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.688 -4.158 -4.553 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.409 -4.243 -3.359 1.00 0.00 H new ATOM 0 HG21 ILE A 58 1.091 -2.372 -1.704 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.175 -0.961 -1.734 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.979 -1.192 -3.031 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.492 -3.646 -5.584 1.00 0.00 H new ATOM 0 HD12 ILE A 58 0.257 -2.307 -4.435 1.00 0.00 H new ATOM 0 HD13 ILE A 58 1.556 -2.221 -5.648 1.00 0.00 H new ATOM 840 N TRP A 59 5.276 -0.966 -2.529 1.00 0.00 N ATOM 841 CA TRP A 59 6.058 -0.037 -1.652 1.00 0.00 C ATOM 842 C TRP A 59 6.644 1.125 -2.460 1.00 0.00 C ATOM 843 O TRP A 59 6.695 2.248 -1.997 1.00 0.00 O ATOM 844 CB TRP A 59 7.183 -0.895 -1.064 1.00 0.00 C ATOM 845 CG TRP A 59 7.703 -0.249 0.181 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.938 0.134 1.229 1.00 0.00 C ATOM 847 CD2 TRP A 59 9.076 0.090 0.530 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.753 0.689 2.198 1.00 0.00 N ATOM 849 CE2 TRP A 59 9.079 0.685 1.815 1.00 0.00 C ATOM 850 CE3 TRP A 59 10.308 -0.058 -0.133 1.00 0.00 C ATOM 851 CZ2 TRP A 59 10.260 1.117 2.419 1.00 0.00 C ATOM 852 CZ3 TRP A 59 11.499 0.377 0.472 1.00 0.00 C ATOM 853 CH2 TRP A 59 11.475 0.963 1.746 1.00 0.00 C ATOM 0 H TRP A 59 5.610 -1.930 -2.538 1.00 0.00 H new ATOM 0 HA TRP A 59 5.429 0.409 -0.881 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.813 -1.896 -0.840 1.00 0.00 H new ATOM 0 HB3 TRP A 59 7.987 -1.008 -1.791 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.866 0.024 1.297 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.416 1.057 3.088 1.00 0.00 H new ATOM 0 HE3 TRP A 59 10.338 -0.509 -1.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 10.235 1.567 3.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 12.439 0.259 -0.047 1.00 0.00 H new ATOM 0 HH2 TRP A 59 12.394 1.295 2.206 1.00 0.00 H new ATOM 864 N LYS A 60 7.108 0.854 -3.649 1.00 0.00 N ATOM 865 CA LYS A 60 7.723 1.931 -4.490 1.00 0.00 C ATOM 866 C LYS A 60 6.722 3.057 -4.774 1.00 0.00 C ATOM 867 O LYS A 60 7.068 4.223 -4.723 1.00 0.00 O ATOM 868 CB LYS A 60 8.107 1.236 -5.795 1.00 0.00 C ATOM 869 CG LYS A 60 8.879 2.206 -6.689 1.00 0.00 C ATOM 870 CD LYS A 60 9.232 1.504 -8.000 1.00 0.00 C ATOM 871 CE LYS A 60 10.202 2.370 -8.805 1.00 0.00 C ATOM 872 NZ LYS A 60 10.507 1.566 -10.021 1.00 0.00 N ATOM 0 H LYS A 60 7.089 -0.070 -4.080 1.00 0.00 H new ATOM 0 HA LYS A 60 8.574 2.392 -3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.717 0.357 -5.584 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.212 0.887 -6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.278 3.094 -6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.786 2.541 -6.186 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.682 0.533 -7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.328 1.319 -8.580 1.00 0.00 H new ATOM 0 HE2 LYS A 60 9.754 3.329 -9.066 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.106 2.586 -8.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.168 2.092 -10.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.938 0.662 -9.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.628 1.382 -10.545 1.00 0.00 H new ATOM 886 N GLY A 61 5.491 2.726 -5.070 1.00 0.00 N ATOM 887 CA GLY A 61 4.477 3.785 -5.358 1.00 0.00 C ATOM 888 C GLY A 61 4.168 4.560 -4.077 1.00 0.00 C ATOM 889 O GLY A 61 3.865 5.738 -4.112 1.00 0.00 O ATOM 0 H GLY A 61 5.144 1.768 -5.125 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.852 4.463 -6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.566 3.333 -5.751 1.00 0.00 H new ATOM 893 N ILE A 62 4.226 3.901 -2.949 1.00 0.00 N ATOM 894 CA ILE A 62 3.918 4.586 -1.655 1.00 0.00 C ATOM 895 C ILE A 62 4.964 5.669 -1.348 1.00 0.00 C ATOM 896 O ILE A 62 4.625 6.744 -0.889 1.00 0.00 O ATOM 897 CB ILE A 62 3.959 3.472 -0.599 1.00 0.00 C ATOM 898 CG1 ILE A 62 2.867 2.443 -0.910 1.00 0.00 C ATOM 899 CG2 ILE A 62 3.715 4.062 0.796 1.00 0.00 C ATOM 900 CD1 ILE A 62 3.091 1.174 -0.080 1.00 0.00 C ATOM 0 H ILE A 62 4.474 2.915 -2.866 1.00 0.00 H new ATOM 0 HA ILE A 62 2.953 5.092 -1.679 1.00 0.00 H new ATOM 0 HB ILE A 62 4.938 2.994 -0.619 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.886 2.864 -0.689 1.00 0.00 H new ATOM 0 HG13 ILE A 62 2.877 2.199 -1.972 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.746 3.265 1.539 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.488 4.797 1.020 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.738 4.544 0.821 1.00 0.00 H new ATOM 0 HD11 ILE A 62 2.310 0.448 -0.307 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.065 0.748 -0.322 1.00 0.00 H new ATOM 0 HD13 ILE A 62 3.058 1.422 0.981 1.00 0.00 H new ATOM 912 N LEU A 63 6.226 5.397 -1.584 1.00 0.00 N ATOM 913 CA LEU A 63 7.276 6.424 -1.287 1.00 0.00 C ATOM 914 C LEU A 63 7.030 7.699 -2.098 1.00 0.00 C ATOM 915 O LEU A 63 7.098 8.795 -1.573 1.00 0.00 O ATOM 916 CB LEU A 63 8.614 5.782 -1.675 1.00 0.00 C ATOM 917 CG LEU A 63 8.962 4.658 -0.690 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.164 3.874 -1.220 1.00 0.00 C ATOM 919 CD2 LEU A 63 9.317 5.250 0.680 1.00 0.00 C ATOM 0 H LEU A 63 6.572 4.517 -1.966 1.00 0.00 H new ATOM 0 HA LEU A 63 7.264 6.714 -0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.556 5.384 -2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.402 6.535 -1.673 1.00 0.00 H new ATOM 0 HG LEU A 63 8.101 3.998 -0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.413 3.075 -0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.919 3.444 -2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.018 4.544 -1.325 1.00 0.00 H new ATOM 0 HD21 LEU A 63 9.562 4.444 1.372 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.175 5.915 0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.466 5.812 1.065 1.00 0.00 H new ATOM 931 N ASP A 64 6.769 7.570 -3.375 1.00 0.00 N ATOM 932 CA ASP A 64 6.544 8.786 -4.220 1.00 0.00 C ATOM 933 C ASP A 64 5.352 9.599 -3.704 1.00 0.00 C ATOM 934 O ASP A 64 5.385 10.815 -3.690 1.00 0.00 O ATOM 935 CB ASP A 64 6.242 8.253 -5.627 1.00 0.00 C ATOM 936 CG ASP A 64 7.515 7.682 -6.262 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.594 8.095 -5.867 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.387 6.847 -7.143 1.00 0.00 O ATOM 0 H ASP A 64 6.702 6.680 -3.868 1.00 0.00 H new ATOM 0 HA ASP A 64 7.411 9.447 -4.203 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.475 7.480 -5.574 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.844 9.054 -6.250 1.00 0.00 H new ATOM 943 N HIS A 65 4.299 8.942 -3.286 1.00 0.00 N ATOM 944 CA HIS A 65 3.102 9.687 -2.780 1.00 0.00 C ATOM 945 C HIS A 65 3.476 10.555 -1.569 1.00 0.00 C ATOM 946 O HIS A 65 3.054 11.690 -1.457 1.00 0.00 O ATOM 947 CB HIS A 65 2.094 8.610 -2.373 1.00 0.00 C ATOM 948 CG HIS A 65 0.818 9.269 -1.928 1.00 0.00 C ATOM 949 ND1 HIS A 65 -0.024 9.916 -2.818 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.235 9.406 -0.693 1.00 0.00 C ATOM 951 CE1 HIS A 65 -1.057 10.411 -2.113 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.949 10.128 -0.813 1.00 0.00 N ATOM 0 H HIS A 65 4.215 7.926 -3.273 1.00 0.00 H new ATOM 0 HA HIS A 65 2.697 10.359 -3.537 1.00 0.00 H new ATOM 0 HB2 HIS A 65 1.899 7.942 -3.212 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.502 7.999 -1.568 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.634 9.014 0.231 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.874 10.969 -2.546 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.596 10.386 -0.067 1.00 0.00 H new ATOM 960 N ARG A 66 4.252 10.022 -0.661 1.00 0.00 N ATOM 961 CA ARG A 66 4.647 10.798 0.556 1.00 0.00 C ATOM 962 C ARG A 66 5.407 12.070 0.158 1.00 0.00 C ATOM 963 O ARG A 66 5.218 13.123 0.739 1.00 0.00 O ATOM 964 CB ARG A 66 5.548 9.841 1.334 1.00 0.00 C ATOM 965 CG ARG A 66 5.821 10.382 2.732 1.00 0.00 C ATOM 966 CD ARG A 66 6.620 9.334 3.501 1.00 0.00 C ATOM 967 NE ARG A 66 6.592 9.783 4.921 1.00 0.00 N ATOM 968 CZ ARG A 66 7.668 10.282 5.469 1.00 0.00 C ATOM 969 NH1 ARG A 66 8.565 9.488 5.985 1.00 0.00 N ATOM 970 NH2 ARG A 66 7.844 11.575 5.499 1.00 0.00 N ATOM 0 H ARG A 66 4.632 9.077 -0.709 1.00 0.00 H new ATOM 0 HA ARG A 66 3.790 11.128 1.144 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.075 8.862 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.489 9.704 0.801 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.377 11.318 2.676 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.884 10.598 3.246 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.177 8.344 3.393 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.643 9.268 3.129 1.00 0.00 H new ATOM 0 HE ARG A 66 5.733 9.701 5.465 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.426 8.478 5.961 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.405 9.877 6.413 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.142 12.195 5.095 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.684 11.966 5.927 1.00 0.00 H new ATOM 984 N GLN A 67 6.261 11.973 -0.826 1.00 0.00 N ATOM 985 CA GLN A 67 7.044 13.168 -1.276 1.00 0.00 C ATOM 986 C GLN A 67 6.122 14.291 -1.750 1.00 0.00 C ATOM 987 O GLN A 67 6.395 15.457 -1.528 1.00 0.00 O ATOM 988 CB GLN A 67 7.909 12.677 -2.438 1.00 0.00 C ATOM 989 CG GLN A 67 8.999 11.742 -1.912 1.00 0.00 C ATOM 990 CD GLN A 67 9.706 11.068 -3.091 1.00 0.00 C ATOM 991 OE1 GLN A 67 9.140 10.935 -4.158 1.00 0.00 O ATOM 992 NE2 GLN A 67 10.928 10.638 -2.943 1.00 0.00 N ATOM 0 H GLN A 67 6.453 11.114 -1.342 1.00 0.00 H new ATOM 0 HA GLN A 67 7.639 13.576 -0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.291 12.155 -3.169 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.361 13.526 -2.951 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.718 12.304 -1.316 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.562 10.988 -1.257 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.403 10.750 -2.047 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.409 10.190 -3.723 1.00 0.00 H new ATOM 1001 N LEU A 68 5.046 13.958 -2.411 1.00 0.00 N ATOM 1002 CA LEU A 68 4.119 15.006 -2.913 1.00 0.00 C ATOM 1003 C LEU A 68 3.373 15.682 -1.760 1.00 0.00 C ATOM 1004 O LEU A 68 3.012 16.841 -1.850 1.00 0.00 O ATOM 1005 CB LEU A 68 3.152 14.266 -3.845 1.00 0.00 C ATOM 1006 CG LEU A 68 3.326 14.794 -5.266 1.00 0.00 C ATOM 1007 CD1 LEU A 68 3.074 13.667 -6.271 1.00 0.00 C ATOM 1008 CD2 LEU A 68 2.338 15.934 -5.518 1.00 0.00 C ATOM 0 H LEU A 68 4.770 12.999 -2.625 1.00 0.00 H new ATOM 0 HA LEU A 68 4.649 15.805 -3.431 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.348 13.194 -3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.124 14.412 -3.513 1.00 0.00 H new ATOM 0 HG LEU A 68 4.344 15.165 -5.387 1.00 0.00 H new ATOM 0 HD11 LEU A 68 3.199 14.048 -7.284 1.00 0.00 H new ATOM 0 HD12 LEU A 68 3.784 12.859 -6.097 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.059 13.290 -6.148 1.00 0.00 H new ATOM 0 HD21 LEU A 68 2.466 16.308 -6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.319 15.567 -5.392 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.524 16.740 -4.808 1.00 0.00 H new