USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 481 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 Single : A 5 GLN : amide:sc= -6.2! C(o=-6.2!,f=-6.7!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.909 K(o=-0.91,f=-1.4) USER MOD Single : A 29 HIS : no HD1:sc= -4.75! C(o=-4.8!,f=-4.6!) USER MOD Single : A 32 SER OG : rot 170:sc= -0.177 USER MOD Single : A 35 SER OG : rot 2:sc= 1.2 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.0341 F(o=-4.8!,f=-0.034) USER MOD Single : A 38 GLN :FLIP amide:sc= -2.54! C(o=-6.9!,f=-2.5!) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.21 F(o=-1.9,f=-0.21) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ALA A 3 10.294 4.985 -4.174 1.00 0.00 N ATOM 30 CA ALA A 3 10.084 3.727 -3.499 1.00 0.00 C ATOM 31 C ALA A 3 10.608 3.789 -2.075 1.00 0.00 C ATOM 32 O ALA A 3 11.757 3.449 -1.799 1.00 0.00 O ATOM 33 CB ALA A 3 10.757 2.613 -4.270 1.00 0.00 C ATOM 0 HA ALA A 3 9.014 3.525 -3.454 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.595 1.666 -3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.335 2.558 -5.273 1.00 0.00 H new ATOM 0 HB3 ALA A 3 11.827 2.812 -4.337 1.00 0.00 H new ATOM 39 N VAL A 4 9.747 4.211 -1.174 1.00 0.00 N ATOM 40 CA VAL A 4 10.107 4.337 0.230 1.00 0.00 C ATOM 41 C VAL A 4 9.335 3.309 1.035 1.00 0.00 C ATOM 42 O VAL A 4 8.116 3.218 0.911 1.00 0.00 O ATOM 43 CB VAL A 4 9.792 5.745 0.786 1.00 0.00 C ATOM 44 CG1 VAL A 4 10.439 5.943 2.148 1.00 0.00 C ATOM 45 CG2 VAL A 4 10.232 6.827 -0.187 1.00 0.00 C ATOM 0 H VAL A 4 8.785 4.475 -1.387 1.00 0.00 H new ATOM 0 HA VAL A 4 11.181 4.173 0.314 1.00 0.00 H new ATOM 0 HB VAL A 4 8.712 5.826 0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.205 6.940 2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.057 5.196 2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.520 5.835 2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.999 7.807 0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.306 6.750 -0.355 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.707 6.700 -1.134 1.00 0.00 H new ATOM 55 N GLN A 5 10.035 2.508 1.819 1.00 0.00 N ATOM 56 CA GLN A 5 9.390 1.495 2.603 1.00 0.00 C ATOM 57 C GLN A 5 8.409 2.094 3.588 1.00 0.00 C ATOM 58 O GLN A 5 8.776 2.854 4.489 1.00 0.00 O ATOM 59 CB GLN A 5 10.395 0.629 3.358 1.00 0.00 C ATOM 60 CG GLN A 5 9.982 -0.828 3.373 1.00 0.00 C ATOM 61 CD GLN A 5 8.511 -0.982 3.056 1.00 0.00 C ATOM 62 OE1 GLN A 5 8.110 -0.968 1.896 1.00 0.00 O ATOM 63 NE2 GLN A 5 7.684 -1.152 4.059 1.00 0.00 N ATOM 0 H GLN A 5 11.049 2.547 1.923 1.00 0.00 H new ATOM 0 HA GLN A 5 8.848 0.865 1.898 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.377 0.724 2.894 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.490 0.991 4.382 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.574 -1.384 2.646 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.193 -1.259 4.352 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.038 -1.160 5.016 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.687 -1.276 3.883 1.00 0.00 H new ATOM 72 N VAL A 6 7.162 1.731 3.401 1.00 0.00 N ATOM 73 CA VAL A 6 6.120 2.094 4.328 1.00 0.00 C ATOM 74 C VAL A 6 4.987 1.100 4.243 1.00 0.00 C ATOM 75 O VAL A 6 4.208 0.937 5.176 1.00 0.00 O ATOM 76 CB VAL A 6 5.600 3.519 4.060 1.00 0.00 C ATOM 77 CG1 VAL A 6 4.559 3.535 2.951 1.00 0.00 C ATOM 78 CG2 VAL A 6 5.051 4.124 5.344 1.00 0.00 C ATOM 0 H VAL A 6 6.844 1.178 2.605 1.00 0.00 H new ATOM 0 HA VAL A 6 6.540 2.077 5.334 1.00 0.00 H new ATOM 0 HB VAL A 6 6.436 4.130 3.719 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.215 4.557 2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.001 3.151 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.714 2.908 3.236 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.686 5.131 5.144 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.232 3.508 5.715 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.842 4.166 6.093 1.00 0.00 H new ATOM 88 N LEU A 7 4.922 0.403 3.134 1.00 0.00 N ATOM 89 CA LEU A 7 3.834 -0.487 2.889 1.00 0.00 C ATOM 90 C LEU A 7 4.380 -1.887 2.733 1.00 0.00 C ATOM 91 O LEU A 7 5.523 -2.063 2.346 1.00 0.00 O ATOM 92 CB LEU A 7 3.098 -0.019 1.636 1.00 0.00 C ATOM 93 CG LEU A 7 1.588 -0.282 1.630 1.00 0.00 C ATOM 94 CD1 LEU A 7 0.925 0.344 0.429 1.00 0.00 C ATOM 95 CD2 LEU A 7 1.249 -1.751 1.672 1.00 0.00 C ATOM 0 H LEU A 7 5.618 0.442 2.389 1.00 0.00 H new ATOM 0 HA LEU A 7 3.127 -0.491 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.265 1.051 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.540 -0.511 0.769 1.00 0.00 H new ATOM 0 HG LEU A 7 1.206 0.179 2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.145 0.138 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.088 1.422 0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.352 -0.075 -0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.166 -1.875 1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.676 -2.248 0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.659 -2.193 2.580 1.00 0.00 H new ATOM 107 N LYS A 8 3.605 -2.869 3.113 1.00 0.00 N ATOM 108 CA LYS A 8 3.955 -4.235 2.869 1.00 0.00 C ATOM 109 C LYS A 8 2.696 -5.074 2.846 1.00 0.00 C ATOM 110 O LYS A 8 1.695 -4.724 3.473 1.00 0.00 O ATOM 111 CB LYS A 8 4.931 -4.726 3.938 1.00 0.00 C ATOM 112 CG LYS A 8 4.375 -4.705 5.345 1.00 0.00 C ATOM 113 CD LYS A 8 5.281 -3.928 6.287 1.00 0.00 C ATOM 114 CE LYS A 8 4.945 -2.435 6.303 1.00 0.00 C ATOM 115 NZ LYS A 8 5.709 -1.711 7.353 1.00 0.00 N ATOM 0 H LYS A 8 2.717 -2.740 3.598 1.00 0.00 H new ATOM 0 HA LYS A 8 4.451 -4.324 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.236 -5.744 3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.829 -4.108 3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.382 -4.255 5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.260 -5.726 5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.187 -4.332 7.295 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.320 -4.063 5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.166 -2.002 5.328 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.877 -2.304 6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.455 -0.703 7.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.479 -2.108 8.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.728 -1.815 7.175 1.00 0.00 H new ATOM 129 N PHE A 9 2.745 -6.160 2.108 1.00 0.00 N ATOM 130 CA PHE A 9 1.633 -7.080 2.010 1.00 0.00 C ATOM 131 C PHE A 9 2.073 -8.432 2.539 1.00 0.00 C ATOM 132 O PHE A 9 2.621 -9.254 1.809 1.00 0.00 O ATOM 133 CB PHE A 9 1.099 -7.191 0.568 1.00 0.00 C ATOM 134 CG PHE A 9 1.959 -6.535 -0.459 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.273 -6.880 -0.555 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.447 -5.595 -1.332 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.090 -6.312 -1.495 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.255 -5.015 -2.284 1.00 0.00 C ATOM 139 CZ PHE A 9 3.583 -5.375 -2.364 1.00 0.00 C ATOM 0 H PHE A 9 3.559 -6.431 1.557 1.00 0.00 H new ATOM 0 HA PHE A 9 0.807 -6.701 2.612 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.990 -8.245 0.314 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.103 -6.749 0.527 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.678 -7.616 0.124 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.406 -5.313 -1.267 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.130 -6.599 -1.554 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.850 -4.281 -2.965 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.223 -4.923 -3.107 1.00 0.00 H new ATOM 149 N PRO A 10 1.903 -8.599 3.855 1.00 0.00 N ATOM 150 CA PRO A 10 2.163 -9.816 4.614 1.00 0.00 C ATOM 151 C PRO A 10 2.111 -11.109 3.816 1.00 0.00 C ATOM 152 O PRO A 10 1.047 -11.710 3.678 1.00 0.00 O ATOM 153 CB PRO A 10 0.988 -9.776 5.566 1.00 0.00 C ATOM 154 CG PRO A 10 0.784 -8.325 5.871 1.00 0.00 C ATOM 155 CD PRO A 10 1.424 -7.551 4.758 1.00 0.00 C ATOM 0 HA PRO A 10 3.168 -9.827 5.037 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.098 -10.213 5.113 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.195 -10.344 6.473 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.278 -8.091 5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.233 -8.065 6.830 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.711 -6.890 4.265 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.241 -6.926 5.120 1.00 0.00 H new ATOM 163 N LEU A 11 3.280 -11.591 3.396 1.00 0.00 N ATOM 164 CA LEU A 11 3.377 -12.772 2.530 1.00 0.00 C ATOM 165 C LEU A 11 2.950 -14.027 3.286 1.00 0.00 C ATOM 166 O LEU A 11 2.771 -15.097 2.710 1.00 0.00 O ATOM 167 CB LEU A 11 4.819 -12.928 2.011 1.00 0.00 C ATOM 168 CG LEU A 11 5.800 -13.664 2.935 1.00 0.00 C ATOM 169 CD1 LEU A 11 7.187 -13.667 2.326 1.00 0.00 C ATOM 170 CD2 LEU A 11 5.843 -13.031 4.317 1.00 0.00 C ATOM 0 H LEU A 11 4.181 -11.180 3.642 1.00 0.00 H new ATOM 0 HA LEU A 11 2.707 -12.637 1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.784 -13.457 1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.219 -11.934 1.809 1.00 0.00 H new ATOM 0 HG LEU A 11 5.450 -14.690 3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.875 -14.191 2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.159 -14.171 1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.527 -12.640 2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.547 -13.577 4.945 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.162 -11.992 4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.851 -13.070 4.766 1.00 0.00 H new ATOM 182 N SER A 12 2.781 -13.858 4.583 1.00 0.00 N ATOM 183 CA SER A 12 2.492 -14.941 5.488 1.00 0.00 C ATOM 184 C SER A 12 1.019 -14.983 5.875 1.00 0.00 C ATOM 185 O SER A 12 0.617 -15.799 6.706 1.00 0.00 O ATOM 186 CB SER A 12 3.335 -14.735 6.735 1.00 0.00 C ATOM 187 OG SER A 12 4.701 -15.013 6.486 1.00 0.00 O ATOM 0 H SER A 12 2.843 -12.948 5.040 1.00 0.00 H new ATOM 0 HA SER A 12 2.724 -15.886 4.997 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.229 -13.707 7.082 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.970 -15.381 7.534 1.00 0.00 H new ATOM 0 HG SER A 12 5.219 -14.870 7.306 1.00 0.00 H new ATOM 193 N VAL A 13 0.212 -14.106 5.292 1.00 0.00 N ATOM 194 CA VAL A 13 -1.182 -14.008 5.684 1.00 0.00 C ATOM 195 C VAL A 13 -2.058 -13.947 4.451 1.00 0.00 C ATOM 196 O VAL A 13 -1.586 -14.130 3.324 1.00 0.00 O ATOM 197 CB VAL A 13 -1.446 -12.765 6.588 1.00 0.00 C ATOM 198 CG1 VAL A 13 -0.313 -12.556 7.575 1.00 0.00 C ATOM 199 CG2 VAL A 13 -1.672 -11.507 5.764 1.00 0.00 C ATOM 0 H VAL A 13 0.497 -13.461 4.555 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.427 -14.896 6.267 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.359 -12.965 7.148 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.524 -11.683 8.192 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.218 -13.436 8.212 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.619 -12.399 7.031 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.852 -10.663 6.430 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.790 -11.307 5.156 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.536 -11.648 5.115 1.00 0.00 H new ATOM 209 N ASP A 14 -3.322 -13.686 4.679 1.00 0.00 N ATOM 210 CA ASP A 14 -4.293 -13.547 3.614 1.00 0.00 C ATOM 211 C ASP A 14 -4.222 -12.126 3.064 1.00 0.00 C ATOM 212 O ASP A 14 -5.196 -11.366 3.086 1.00 0.00 O ATOM 213 CB ASP A 14 -5.683 -13.870 4.145 1.00 0.00 C ATOM 214 CG ASP A 14 -6.715 -14.038 3.046 1.00 0.00 C ATOM 215 OD1 ASP A 14 -6.334 -14.048 1.857 1.00 0.00 O ATOM 216 OD2 ASP A 14 -7.915 -14.169 3.372 1.00 0.00 O ATOM 0 H ASP A 14 -3.711 -13.563 5.614 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.074 -14.244 2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.637 -14.785 4.735 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.003 -13.074 4.817 1.00 0.00 H new ATOM 221 N LEU A 15 -3.033 -11.785 2.581 1.00 0.00 N ATOM 222 CA LEU A 15 -2.729 -10.467 2.075 1.00 0.00 C ATOM 223 C LEU A 15 -3.586 -10.087 0.885 1.00 0.00 C ATOM 224 O LEU A 15 -3.601 -8.935 0.520 1.00 0.00 O ATOM 225 CB LEU A 15 -1.252 -10.406 1.698 1.00 0.00 C ATOM 226 CG LEU A 15 -0.697 -11.693 1.085 1.00 0.00 C ATOM 227 CD1 LEU A 15 -1.362 -12.025 -0.239 1.00 0.00 C ATOM 228 CD2 LEU A 15 0.773 -11.573 0.874 1.00 0.00 C ATOM 0 H LEU A 15 -2.246 -12.432 2.533 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.951 -9.748 2.864 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.105 -9.590 0.991 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.673 -10.165 2.589 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.910 -12.499 1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.938 -12.946 -0.638 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.433 -12.156 -0.085 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.193 -11.212 -0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.154 -12.496 0.437 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.977 -10.741 0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.264 -11.394 1.830 1.00 0.00 H new ATOM 240 N ALA A 16 -4.299 -11.039 0.285 1.00 0.00 N ATOM 241 CA ALA A 16 -5.157 -10.747 -0.869 1.00 0.00 C ATOM 242 C ALA A 16 -6.091 -9.587 -0.572 1.00 0.00 C ATOM 243 O ALA A 16 -6.545 -8.887 -1.475 1.00 0.00 O ATOM 244 CB ALA A 16 -5.953 -11.977 -1.271 1.00 0.00 C ATOM 0 H ALA A 16 -4.302 -12.017 0.575 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.514 -10.463 -1.702 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.583 -11.739 -2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.268 -12.783 -1.536 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.580 -12.293 -0.437 1.00 0.00 H new ATOM 250 N GLY A 17 -6.342 -9.370 0.708 1.00 0.00 N ATOM 251 CA GLY A 17 -7.132 -8.247 1.120 1.00 0.00 C ATOM 252 C GLY A 17 -6.388 -6.932 0.964 1.00 0.00 C ATOM 253 O GLY A 17 -6.966 -5.947 0.523 1.00 0.00 O ATOM 0 H GLY A 17 -6.007 -9.960 1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.049 -8.215 0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.426 -8.375 2.162 1.00 0.00 H new ATOM 257 N PHE A 18 -5.104 -6.904 1.322 1.00 0.00 N ATOM 258 CA PHE A 18 -4.336 -5.666 1.246 1.00 0.00 C ATOM 259 C PHE A 18 -3.538 -5.565 -0.049 1.00 0.00 C ATOM 260 O PHE A 18 -3.558 -4.535 -0.711 1.00 0.00 O ATOM 261 CB PHE A 18 -3.378 -5.513 2.417 1.00 0.00 C ATOM 262 CG PHE A 18 -3.003 -4.074 2.654 1.00 0.00 C ATOM 263 CD1 PHE A 18 -3.519 -3.070 1.838 1.00 0.00 C ATOM 264 CD2 PHE A 18 -2.146 -3.721 3.683 1.00 0.00 C ATOM 265 CE1 PHE A 18 -3.185 -1.752 2.046 1.00 0.00 C ATOM 266 CE2 PHE A 18 -1.809 -2.397 3.892 1.00 0.00 C ATOM 267 CZ PHE A 18 -2.329 -1.414 3.068 1.00 0.00 C ATOM 0 H PHE A 18 -4.582 -7.712 1.662 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.074 -4.864 1.278 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.838 -5.921 3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.477 -6.096 2.227 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.190 -3.330 1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.738 -4.486 4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.595 -0.983 1.407 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.141 -2.130 4.697 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.062 -0.380 3.228 1.00 0.00 H new ATOM 277 N VAL A 19 -2.824 -6.622 -0.411 1.00 0.00 N ATOM 278 CA VAL A 19 -2.044 -6.606 -1.626 1.00 0.00 C ATOM 279 C VAL A 19 -3.001 -6.414 -2.771 1.00 0.00 C ATOM 280 O VAL A 19 -2.704 -5.764 -3.753 1.00 0.00 O ATOM 281 CB VAL A 19 -1.248 -7.919 -1.834 1.00 0.00 C ATOM 282 CG1 VAL A 19 -2.165 -9.101 -2.082 1.00 0.00 C ATOM 283 CG2 VAL A 19 -0.249 -7.783 -2.974 1.00 0.00 C ATOM 0 H VAL A 19 -2.773 -7.492 0.119 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.313 -5.800 -1.567 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.700 -8.106 -0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.568 -10.002 -2.223 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.826 -9.234 -1.226 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.761 -8.918 -2.976 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.294 -8.720 -3.096 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.780 -7.549 -3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.455 -6.982 -2.747 1.00 0.00 H new ATOM 293 N GLY A 20 -4.172 -6.988 -2.580 1.00 0.00 N ATOM 294 CA GLY A 20 -5.275 -6.788 -3.488 1.00 0.00 C ATOM 295 C GLY A 20 -5.766 -5.375 -3.420 1.00 0.00 C ATOM 296 O GLY A 20 -6.020 -4.771 -4.440 1.00 0.00 O ATOM 0 H GLY A 20 -4.382 -7.603 -1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.962 -7.021 -4.506 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.086 -7.473 -3.240 1.00 0.00 H new ATOM 300 N LEU A 21 -5.806 -4.831 -2.216 1.00 0.00 N ATOM 301 CA LEU A 21 -6.366 -3.508 -1.972 1.00 0.00 C ATOM 302 C LEU A 21 -5.673 -2.434 -2.817 1.00 0.00 C ATOM 303 O LEU A 21 -6.337 -1.629 -3.457 1.00 0.00 O ATOM 304 CB LEU A 21 -6.271 -3.178 -0.477 1.00 0.00 C ATOM 305 CG LEU A 21 -7.035 -1.938 -0.012 1.00 0.00 C ATOM 306 CD1 LEU A 21 -7.349 -2.043 1.472 1.00 0.00 C ATOM 307 CD2 LEU A 21 -6.225 -0.683 -0.278 1.00 0.00 C ATOM 0 H LEU A 21 -5.452 -5.292 -1.378 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.414 -3.518 -2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.634 -4.037 0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.220 -3.049 -0.220 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.968 -1.878 -0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.893 -1.155 1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.960 -2.928 1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.420 -2.122 2.036 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.785 0.189 0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.280 -0.739 0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.028 -0.597 -1.347 1.00 0.00 H new ATOM 319 N LEU A 22 -4.345 -2.422 -2.858 1.00 0.00 N ATOM 320 CA LEU A 22 -3.666 -1.392 -3.626 1.00 0.00 C ATOM 321 C LEU A 22 -3.457 -1.836 -5.052 1.00 0.00 C ATOM 322 O LEU A 22 -3.242 -1.031 -5.963 1.00 0.00 O ATOM 323 CB LEU A 22 -2.362 -0.907 -3.007 1.00 0.00 C ATOM 324 CG LEU A 22 -1.357 -1.909 -2.407 1.00 0.00 C ATOM 325 CD1 LEU A 22 -1.646 -2.173 -0.942 1.00 0.00 C ATOM 326 CD2 LEU A 22 -1.296 -3.214 -3.159 1.00 0.00 C ATOM 0 H LEU A 22 -3.737 -3.090 -2.385 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.331 -0.529 -3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.833 -0.342 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.624 -0.203 -2.217 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.380 -1.435 -2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.919 -2.884 -0.550 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.578 -1.239 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.649 -2.586 -0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.570 -3.874 -2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.278 -3.687 -3.147 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.996 -3.026 -4.190 1.00 0.00 H new ATOM 338 N ARG A 23 -3.473 -3.129 -5.223 1.00 0.00 N ATOM 339 CA ARG A 23 -3.503 -3.726 -6.546 1.00 0.00 C ATOM 340 C ARG A 23 -4.818 -3.343 -7.218 1.00 0.00 C ATOM 341 O ARG A 23 -4.940 -3.316 -8.440 1.00 0.00 O ATOM 342 CB ARG A 23 -3.364 -5.227 -6.377 1.00 0.00 C ATOM 343 CG ARG A 23 -3.026 -6.010 -7.638 1.00 0.00 C ATOM 344 CD ARG A 23 -4.271 -6.335 -8.434 1.00 0.00 C ATOM 345 NE ARG A 23 -4.036 -7.380 -9.428 1.00 0.00 N ATOM 346 CZ ARG A 23 -4.981 -7.871 -10.224 1.00 0.00 C ATOM 347 NH1 ARG A 23 -6.197 -7.336 -10.232 1.00 0.00 N ATOM 348 NH2 ARG A 23 -4.700 -8.874 -11.043 1.00 0.00 N ATOM 0 H ARG A 23 -3.466 -3.803 -4.458 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.689 -3.371 -7.178 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.589 -5.419 -5.635 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.298 -5.615 -5.971 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.338 -5.431 -8.255 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.513 -6.933 -7.369 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.061 -6.654 -7.754 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.625 -5.434 -8.934 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.091 -7.755 -9.516 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.410 -6.544 -9.625 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.918 -7.717 -10.845 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.760 -9.269 -11.062 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.424 -9.252 -11.654 1.00 0.00 H new ATOM 362 N ARG A 24 -5.782 -3.024 -6.379 1.00 0.00 N ATOM 363 CA ARG A 24 -7.078 -2.540 -6.805 1.00 0.00 C ATOM 364 C ARG A 24 -7.009 -1.053 -7.109 1.00 0.00 C ATOM 365 O ARG A 24 -7.796 -0.528 -7.895 1.00 0.00 O ATOM 366 CB ARG A 24 -8.095 -2.787 -5.701 1.00 0.00 C ATOM 367 CG ARG A 24 -8.524 -4.247 -5.553 1.00 0.00 C ATOM 368 CD ARG A 24 -8.994 -4.825 -6.877 1.00 0.00 C ATOM 369 NE ARG A 24 -9.867 -3.907 -7.611 1.00 0.00 N ATOM 370 CZ ARG A 24 -10.517 -4.229 -8.726 1.00 0.00 C ATOM 371 NH1 ARG A 24 -10.570 -5.495 -9.127 1.00 0.00 N ATOM 372 NH2 ARG A 24 -11.147 -3.286 -9.422 1.00 0.00 N ATOM 0 H ARG A 24 -5.685 -3.095 -5.366 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.378 -3.071 -7.708 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.675 -2.446 -4.754 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.979 -2.179 -5.895 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.689 -4.836 -5.173 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.326 -4.319 -4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.127 -5.067 -7.492 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.526 -5.759 -6.694 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.984 -2.962 -7.245 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.111 -6.223 -8.579 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.069 -5.739 -9.982 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.131 -2.318 -9.100 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.646 -3.531 -10.277 1.00 0.00 H new ATOM 386 N LEU A 25 -6.044 -0.388 -6.488 1.00 0.00 N ATOM 387 CA LEU A 25 -5.883 1.045 -6.638 1.00 0.00 C ATOM 388 C LEU A 25 -5.395 1.375 -8.047 1.00 0.00 C ATOM 389 O LEU A 25 -5.984 2.217 -8.725 1.00 0.00 O ATOM 390 CB LEU A 25 -4.924 1.552 -5.554 1.00 0.00 C ATOM 391 CG LEU A 25 -4.320 2.932 -5.772 1.00 0.00 C ATOM 392 CD1 LEU A 25 -4.673 3.873 -4.627 1.00 0.00 C ATOM 393 CD2 LEU A 25 -2.818 2.794 -5.910 1.00 0.00 C ATOM 0 H LEU A 25 -5.358 -0.825 -5.872 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.839 1.552 -6.509 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.457 1.559 -4.603 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.109 0.835 -5.457 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.732 3.363 -6.684 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.228 4.851 -4.810 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.756 3.974 -4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.287 3.468 -3.691 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.375 3.778 -6.067 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.408 2.352 -5.002 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.588 2.153 -6.761 1.00 0.00 H new ATOM 405 N ASN A 26 -4.317 0.691 -8.461 1.00 0.00 N ATOM 406 CA ASN A 26 -3.778 0.746 -9.830 1.00 0.00 C ATOM 407 C ASN A 26 -2.339 0.235 -9.883 1.00 0.00 C ATOM 408 O ASN A 26 -1.616 0.518 -10.834 1.00 0.00 O ATOM 409 CB ASN A 26 -3.846 2.148 -10.458 1.00 0.00 C ATOM 410 CG ASN A 26 -3.018 3.204 -9.739 1.00 0.00 C ATOM 411 OD1 ASN A 26 -1.837 3.391 -10.018 1.00 0.00 O ATOM 412 ND2 ASN A 26 -3.656 3.934 -8.842 1.00 0.00 N ATOM 0 H ASN A 26 -3.787 0.075 -7.845 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.421 0.092 -10.419 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.511 2.085 -11.493 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.886 2.473 -10.479 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.167 4.684 -8.354 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.638 3.748 -8.638 1.00 0.00 H new ATOM 419 N VAL A 27 -1.974 -0.562 -8.872 1.00 0.00 N ATOM 420 CA VAL A 27 -0.656 -1.231 -8.772 1.00 0.00 C ATOM 421 C VAL A 27 0.491 -0.425 -9.393 1.00 0.00 C ATOM 422 O VAL A 27 1.088 -0.835 -10.388 1.00 0.00 O ATOM 423 CB VAL A 27 -0.672 -2.629 -9.437 1.00 0.00 C ATOM 424 CG1 VAL A 27 0.193 -3.613 -8.666 1.00 0.00 C ATOM 425 CG2 VAL A 27 -2.085 -3.161 -9.591 1.00 0.00 C ATOM 0 H VAL A 27 -2.589 -0.768 -8.085 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.476 -1.319 -7.701 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.251 -2.516 -10.436 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.162 -4.586 -9.156 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.221 -3.252 -8.641 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.183 -3.708 -7.647 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.055 -4.144 -10.061 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.552 -3.243 -8.609 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.665 -2.479 -10.213 1.00 0.00 H new ATOM 435 N PRO A 28 0.807 0.725 -8.798 1.00 0.00 N ATOM 436 CA PRO A 28 1.862 1.621 -9.271 1.00 0.00 C ATOM 437 C PRO A 28 3.148 1.538 -8.451 1.00 0.00 C ATOM 438 O PRO A 28 3.927 2.489 -8.424 1.00 0.00 O ATOM 439 CB PRO A 28 1.200 2.958 -9.002 1.00 0.00 C ATOM 440 CG PRO A 28 0.547 2.746 -7.671 1.00 0.00 C ATOM 441 CD PRO A 28 0.107 1.307 -7.645 1.00 0.00 C ATOM 0 HA PRO A 28 2.173 1.409 -10.294 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.927 3.770 -8.971 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.473 3.211 -9.773 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.242 2.955 -6.858 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.303 3.416 -7.543 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.388 0.816 -6.713 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.975 1.214 -7.741 1.00 0.00 H new ATOM 449 N HIS A 29 3.381 0.415 -7.793 1.00 0.00 N ATOM 450 CA HIS A 29 4.350 0.389 -6.700 1.00 0.00 C ATOM 451 C HIS A 29 5.482 -0.599 -6.893 1.00 0.00 C ATOM 452 O HIS A 29 5.492 -1.398 -7.828 1.00 0.00 O ATOM 453 CB HIS A 29 3.636 0.074 -5.387 1.00 0.00 C ATOM 454 CG HIS A 29 2.787 -1.165 -5.440 1.00 0.00 C ATOM 455 ND1 HIS A 29 1.410 -1.131 -5.501 1.00 0.00 N ATOM 456 CD2 HIS A 29 3.128 -2.476 -5.442 1.00 0.00 C ATOM 457 CE1 HIS A 29 0.944 -2.366 -5.542 1.00 0.00 C ATOM 458 NE2 HIS A 29 1.964 -3.199 -5.508 1.00 0.00 N ATOM 0 H HIS A 29 2.925 -0.476 -7.987 1.00 0.00 H new ATOM 0 HA HIS A 29 4.802 1.381 -6.681 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.380 -0.040 -4.598 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.008 0.922 -5.113 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.130 -2.877 -5.400 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.098 -2.646 -5.595 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.899 -4.217 -5.528 1.00 0.00 H new ATOM 467 N ARG A 30 6.436 -0.520 -5.974 1.00 0.00 N ATOM 468 CA ARG A 30 7.526 -1.470 -5.906 1.00 0.00 C ATOM 469 C ARG A 30 7.199 -2.581 -4.918 1.00 0.00 C ATOM 470 O ARG A 30 6.713 -2.315 -3.821 1.00 0.00 O ATOM 471 CB ARG A 30 8.809 -0.760 -5.482 1.00 0.00 C ATOM 472 CG ARG A 30 9.955 -1.711 -5.209 1.00 0.00 C ATOM 473 CD ARG A 30 11.161 -0.979 -4.659 1.00 0.00 C ATOM 474 NE ARG A 30 12.317 -1.860 -4.493 1.00 0.00 N ATOM 475 CZ ARG A 30 13.562 -1.423 -4.297 1.00 0.00 C ATOM 476 NH1 ARG A 30 13.817 -0.118 -4.274 1.00 0.00 N ATOM 477 NH2 ARG A 30 14.553 -2.290 -4.139 1.00 0.00 N ATOM 0 H ARG A 30 6.471 0.206 -5.258 1.00 0.00 H new ATOM 0 HA ARG A 30 7.669 -1.909 -6.893 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.105 -0.060 -6.264 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.612 -0.172 -4.586 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.636 -2.474 -4.499 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.229 -2.227 -6.129 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.424 -0.161 -5.330 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.906 -0.533 -3.698 1.00 0.00 H new ATOM 0 HE ARG A 30 12.162 -2.867 -4.529 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.059 0.552 -4.406 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.770 0.213 -4.124 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.364 -3.292 -4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.505 -1.955 -3.989 1.00 0.00 H new ATOM 491 N VAL A 31 7.439 -3.816 -5.330 1.00 0.00 N ATOM 492 CA VAL A 31 7.267 -4.974 -4.467 1.00 0.00 C ATOM 493 C VAL A 31 8.598 -5.668 -4.223 1.00 0.00 C ATOM 494 O VAL A 31 9.344 -5.974 -5.157 1.00 0.00 O ATOM 495 CB VAL A 31 6.283 -5.999 -5.063 1.00 0.00 C ATOM 496 CG1 VAL A 31 6.151 -7.219 -4.154 1.00 0.00 C ATOM 497 CG2 VAL A 31 4.932 -5.355 -5.303 1.00 0.00 C ATOM 0 H VAL A 31 7.758 -4.044 -6.272 1.00 0.00 H new ATOM 0 HA VAL A 31 6.860 -4.601 -3.527 1.00 0.00 H new ATOM 0 HB VAL A 31 6.677 -6.338 -6.021 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.451 -7.928 -4.596 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.125 -7.694 -4.039 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.782 -6.907 -3.177 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.248 -6.091 -5.724 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.532 -4.986 -4.359 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.044 -4.524 -5.999 1.00 0.00 H new ATOM 507 N SER A 32 8.888 -5.893 -2.966 1.00 0.00 N ATOM 508 CA SER A 32 10.064 -6.627 -2.555 1.00 0.00 C ATOM 509 C SER A 32 9.665 -7.642 -1.484 1.00 0.00 C ATOM 510 O SER A 32 8.478 -7.898 -1.285 1.00 0.00 O ATOM 511 CB SER A 32 11.100 -5.637 -2.019 1.00 0.00 C ATOM 512 OG SER A 32 10.624 -4.972 -0.863 1.00 0.00 O ATOM 0 H SER A 32 8.310 -5.570 -2.190 1.00 0.00 H new ATOM 0 HA SER A 32 10.500 -7.166 -3.396 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.024 -6.166 -1.783 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.340 -4.905 -2.790 1.00 0.00 H new ATOM 0 HG SER A 32 11.357 -4.469 -0.450 1.00 0.00 H new ATOM 518 N GLU A 33 10.648 -8.234 -0.826 1.00 0.00 N ATOM 519 CA GLU A 33 10.412 -9.069 0.345 1.00 0.00 C ATOM 520 C GLU A 33 11.379 -8.627 1.423 1.00 0.00 C ATOM 521 O GLU A 33 12.543 -9.037 1.458 1.00 0.00 O ATOM 522 CB GLU A 33 10.590 -10.552 0.003 1.00 0.00 C ATOM 523 CG GLU A 33 9.656 -11.023 -1.101 1.00 0.00 C ATOM 524 CD GLU A 33 9.948 -12.434 -1.562 1.00 0.00 C ATOM 525 OE1 GLU A 33 9.455 -13.388 -0.929 1.00 0.00 O ATOM 526 OE2 GLU A 33 10.661 -12.596 -2.576 1.00 0.00 O ATOM 0 H GLU A 33 11.631 -8.151 -1.086 1.00 0.00 H new ATOM 0 HA GLU A 33 9.387 -8.954 0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.622 -10.728 -0.302 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.416 -11.149 0.898 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.627 -10.969 -0.746 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.736 -10.345 -1.951 1.00 0.00 H new ATOM 533 N GLU A 34 10.873 -7.777 2.293 1.00 0.00 N ATOM 534 CA GLU A 34 11.692 -7.041 3.233 1.00 0.00 C ATOM 535 C GLU A 34 11.182 -7.267 4.653 1.00 0.00 C ATOM 536 O GLU A 34 9.975 -7.212 4.907 1.00 0.00 O ATOM 537 CB GLU A 34 11.677 -5.561 2.805 1.00 0.00 C ATOM 538 CG GLU A 34 11.989 -4.536 3.884 1.00 0.00 C ATOM 539 CD GLU A 34 13.366 -4.697 4.499 1.00 0.00 C ATOM 540 OE1 GLU A 34 14.356 -4.282 3.865 1.00 0.00 O ATOM 541 OE2 GLU A 34 13.471 -5.251 5.611 1.00 0.00 O ATOM 0 H GLU A 34 9.876 -7.577 2.368 1.00 0.00 H new ATOM 0 HA GLU A 34 12.726 -7.387 3.229 1.00 0.00 H new ATOM 0 HB2 GLU A 34 12.396 -5.433 1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.693 -5.335 2.395 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.906 -3.536 3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.239 -4.610 4.671 1.00 0.00 H new ATOM 548 N SER A 35 12.110 -7.608 5.549 1.00 0.00 N ATOM 549 CA SER A 35 11.803 -7.928 6.944 1.00 0.00 C ATOM 550 C SER A 35 11.099 -9.283 7.048 1.00 0.00 C ATOM 551 O SER A 35 10.998 -9.867 8.128 1.00 0.00 O ATOM 552 CB SER A 35 10.958 -6.823 7.589 1.00 0.00 C ATOM 553 OG SER A 35 11.608 -5.563 7.496 1.00 0.00 O ATOM 0 H SER A 35 13.103 -7.670 5.325 1.00 0.00 H new ATOM 0 HA SER A 35 12.744 -7.991 7.490 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.986 -6.771 7.099 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.775 -7.065 8.636 1.00 0.00 H new ATOM 0 HG SER A 35 12.455 -5.667 7.014 1.00 0.00 H new ATOM 559 N GLY A 36 10.636 -9.783 5.912 1.00 0.00 N ATOM 560 CA GLY A 36 9.964 -11.056 5.862 1.00 0.00 C ATOM 561 C GLY A 36 8.808 -11.011 4.936 1.00 0.00 C ATOM 562 O GLY A 36 8.560 -11.959 4.217 1.00 0.00 O ATOM 0 H GLY A 36 10.719 -9.315 5.009 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.663 -11.828 5.539 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.624 -11.331 6.860 1.00 0.00 H new ATOM 566 N GLN A 37 8.142 -9.873 4.901 1.00 0.00 N ATOM 567 CA GLN A 37 6.891 -9.780 4.220 1.00 0.00 C ATOM 568 C GLN A 37 7.172 -9.190 2.886 1.00 0.00 C ATOM 569 O GLN A 37 8.245 -8.641 2.657 1.00 0.00 O ATOM 570 CB GLN A 37 5.862 -8.916 4.993 1.00 0.00 C ATOM 571 CG GLN A 37 6.152 -8.768 6.484 1.00 0.00 C ATOM 572 CD GLN A 37 5.079 -7.999 7.228 1.00 0.00 C ATOM 573 OE1 GLN A 37 3.845 -8.125 6.788 1.00 0.00 O flip ATOM 574 NE2 GLN A 37 5.362 -7.306 8.204 1.00 0.00 N flip ATOM 0 H GLN A 37 8.456 -9.007 5.340 1.00 0.00 H new ATOM 0 HA GLN A 37 6.444 -10.770 4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.828 -7.924 4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.872 -9.356 4.870 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.254 -9.758 6.928 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.108 -8.261 6.613 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.331 -7.234 8.514 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.628 -6.804 8.703 1.00 0.00 H new ATOM 583 N GLN A 38 6.256 -9.361 1.991 1.00 0.00 N ATOM 584 CA GLN A 38 6.343 -8.681 0.739 1.00 0.00 C ATOM 585 C GLN A 38 6.132 -7.222 1.008 1.00 0.00 C ATOM 586 O GLN A 38 5.294 -6.856 1.816 1.00 0.00 O ATOM 587 CB GLN A 38 5.303 -9.198 -0.224 1.00 0.00 C ATOM 588 CG GLN A 38 5.377 -10.684 -0.496 1.00 0.00 C ATOM 589 CD GLN A 38 4.070 -11.182 -1.059 1.00 0.00 C ATOM 590 OE1 GLN A 38 2.986 -10.641 -0.524 1.00 0.00 O flip ATOM 591 NE2 GLN A 38 4.026 -12.067 -1.913 1.00 0.00 N flip ATOM 0 H GLN A 38 5.440 -9.964 2.101 1.00 0.00 H new ATOM 0 HA GLN A 38 7.318 -8.850 0.281 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.314 -8.963 0.170 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.405 -8.664 -1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.185 -10.892 -1.198 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.610 -11.218 0.426 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.891 -12.451 -2.294 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.125 -12.416 -2.240 1.00 0.00 H new ATOM 600 N VAL A 39 6.911 -6.402 0.366 1.00 0.00 N ATOM 601 CA VAL A 39 7.091 -5.058 0.798 1.00 0.00 C ATOM 602 C VAL A 39 6.955 -4.066 -0.340 1.00 0.00 C ATOM 603 O VAL A 39 7.541 -4.213 -1.400 1.00 0.00 O ATOM 604 CB VAL A 39 8.440 -5.036 1.515 1.00 0.00 C ATOM 605 CG1 VAL A 39 8.987 -3.681 1.737 1.00 0.00 C ATOM 606 CG2 VAL A 39 8.221 -5.729 2.816 1.00 0.00 C ATOM 0 H VAL A 39 7.437 -6.651 -0.471 1.00 0.00 H new ATOM 0 HA VAL A 39 6.309 -4.735 1.485 1.00 0.00 H new ATOM 0 HB VAL A 39 9.184 -5.529 0.890 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.945 -3.755 2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 39 9.127 -3.184 0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.292 -3.103 2.347 1.00 0.00 H new ATOM 0 HG21 VAL A 39 9.154 -5.747 3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.461 -5.197 3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.888 -6.751 2.633 1.00 0.00 H new ATOM 616 N LEU A 40 6.149 -3.068 -0.093 1.00 0.00 N ATOM 617 CA LEU A 40 5.660 -2.183 -1.116 1.00 0.00 C ATOM 618 C LEU A 40 6.107 -0.764 -0.830 1.00 0.00 C ATOM 619 O LEU A 40 5.848 -0.208 0.240 1.00 0.00 O ATOM 620 CB LEU A 40 4.142 -2.312 -1.143 1.00 0.00 C ATOM 621 CG LEU A 40 3.366 -1.449 -2.154 1.00 0.00 C ATOM 622 CD1 LEU A 40 1.897 -1.810 -2.119 1.00 0.00 C ATOM 623 CD2 LEU A 40 3.516 0.037 -1.883 1.00 0.00 C ATOM 0 H LEU A 40 5.808 -2.843 0.842 1.00 0.00 H new ATOM 0 HA LEU A 40 6.061 -2.446 -2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.898 -3.356 -1.338 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.768 -2.078 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 40 3.788 -1.655 -3.138 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.354 -1.195 -2.837 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.775 -2.862 -2.376 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.503 -1.633 -1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.950 0.601 -2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.138 0.265 -0.887 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.569 0.313 -1.944 1.00 0.00 H new ATOM 635 N TRP A 41 6.759 -0.178 -1.805 1.00 0.00 N ATOM 636 CA TRP A 41 7.330 1.133 -1.638 1.00 0.00 C ATOM 637 C TRP A 41 6.803 2.077 -2.724 1.00 0.00 C ATOM 638 O TRP A 41 7.192 1.938 -3.883 1.00 0.00 O ATOM 639 CB TRP A 41 8.869 1.069 -1.778 1.00 0.00 C ATOM 640 CG TRP A 41 9.540 -0.096 -1.107 1.00 0.00 C ATOM 641 CD1 TRP A 41 9.081 -1.366 -1.066 1.00 0.00 C ATOM 642 CD2 TRP A 41 10.802 -0.115 -0.426 1.00 0.00 C ATOM 643 NE1 TRP A 41 9.932 -2.163 -0.400 1.00 0.00 N ATOM 644 CE2 TRP A 41 10.994 -1.433 0.019 1.00 0.00 C ATOM 645 CE3 TRP A 41 11.776 0.837 -0.129 1.00 0.00 C ATOM 646 CZ2 TRP A 41 12.104 -1.828 0.738 1.00 0.00 C ATOM 647 CZ3 TRP A 41 12.892 0.444 0.588 1.00 0.00 C ATOM 648 CH2 TRP A 41 13.045 -0.881 1.020 1.00 0.00 C ATOM 0 H TRP A 41 6.907 -0.592 -2.725 1.00 0.00 H new ATOM 0 HA TRP A 41 7.055 1.496 -0.648 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.117 1.045 -2.839 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.290 1.989 -1.373 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.153 -1.696 -1.510 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.800 -3.161 -0.235 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.662 1.861 -0.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.223 -2.850 1.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 13.658 1.170 0.819 1.00 0.00 H new ATOM 0 HH2 TRP A 41 13.923 -1.157 1.586 1.00 0.00 H new ATOM 659 N VAL A 42 5.889 2.989 -2.388 1.00 0.00 N ATOM 660 CA VAL A 42 5.594 4.098 -3.318 1.00 0.00 C ATOM 661 C VAL A 42 5.361 5.496 -2.709 1.00 0.00 C ATOM 662 O VAL A 42 4.887 6.372 -3.432 1.00 0.00 O ATOM 663 CB VAL A 42 4.377 3.834 -4.217 1.00 0.00 C ATOM 664 CG1 VAL A 42 4.820 3.221 -5.521 1.00 0.00 C ATOM 665 CG2 VAL A 42 3.349 2.963 -3.518 1.00 0.00 C ATOM 0 H VAL A 42 5.356 2.992 -1.518 1.00 0.00 H new ATOM 0 HA VAL A 42 6.532 4.119 -3.872 1.00 0.00 H new ATOM 0 HB VAL A 42 3.895 4.788 -4.430 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.950 3.038 -6.151 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.500 3.903 -6.031 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.331 2.278 -5.325 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.501 2.796 -4.183 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.800 2.005 -3.258 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.006 3.461 -2.611 1.00 0.00 H new ATOM 675 N PRO A 43 5.652 5.790 -1.430 1.00 0.00 N ATOM 676 CA PRO A 43 5.442 7.133 -0.910 1.00 0.00 C ATOM 677 C PRO A 43 6.673 8.024 -0.955 1.00 0.00 C ATOM 678 O PRO A 43 7.465 7.987 -1.897 1.00 0.00 O ATOM 679 CB PRO A 43 5.130 6.810 0.519 1.00 0.00 C ATOM 680 CG PRO A 43 6.139 5.793 0.841 1.00 0.00 C ATOM 681 CD PRO A 43 6.094 4.894 -0.347 1.00 0.00 C ATOM 0 HA PRO A 43 4.695 7.687 -1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.217 7.686 1.162 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.116 6.428 0.637 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.127 6.233 0.978 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.897 5.260 1.761 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.070 4.457 -0.559 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.400 4.067 -0.200 1.00 0.00 H new ATOM 689 N ASP A 44 6.819 8.802 0.110 1.00 0.00 N ATOM 690 CA ASP A 44 7.925 9.745 0.250 1.00 0.00 C ATOM 691 C ASP A 44 8.439 9.762 1.683 1.00 0.00 C ATOM 692 O ASP A 44 9.498 9.209 1.989 1.00 0.00 O ATOM 693 CB ASP A 44 7.486 11.153 -0.147 1.00 0.00 C ATOM 694 CG ASP A 44 7.726 11.455 -1.609 1.00 0.00 C ATOM 695 OD1 ASP A 44 8.867 11.822 -1.953 1.00 0.00 O ATOM 696 OD2 ASP A 44 6.781 11.342 -2.412 1.00 0.00 O ATOM 0 H ASP A 44 6.175 8.798 0.901 1.00 0.00 H new ATOM 0 HA ASP A 44 8.726 9.420 -0.413 1.00 0.00 H new ATOM 0 HB2 ASP A 44 6.425 11.273 0.074 1.00 0.00 H new ATOM 0 HB3 ASP A 44 8.023 11.881 0.462 1.00 0.00 H new ATOM 701 N GLU A 45 7.684 10.414 2.559 1.00 0.00 N ATOM 702 CA GLU A 45 8.021 10.472 3.976 1.00 0.00 C ATOM 703 C GLU A 45 6.770 10.781 4.785 1.00 0.00 C ATOM 704 O GLU A 45 6.196 9.893 5.412 1.00 0.00 O ATOM 705 CB GLU A 45 9.106 11.525 4.211 1.00 0.00 C ATOM 706 CG GLU A 45 9.704 11.498 5.602 1.00 0.00 C ATOM 707 CD GLU A 45 11.079 12.121 5.629 1.00 0.00 C ATOM 708 OE1 GLU A 45 12.053 11.407 5.325 1.00 0.00 O ATOM 709 OE2 GLU A 45 11.194 13.326 5.935 1.00 0.00 O ATOM 0 H GLU A 45 6.829 10.913 2.311 1.00 0.00 H new ATOM 0 HA GLU A 45 8.411 9.507 4.301 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.903 11.379 3.482 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.684 12.513 4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.049 12.032 6.291 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.764 10.468 5.953 1.00 0.00 H new ATOM 716 N ARG A 46 6.334 12.030 4.757 1.00 0.00 N ATOM 717 CA ARG A 46 5.020 12.371 5.293 1.00 0.00 C ATOM 718 C ARG A 46 3.956 11.686 4.451 1.00 0.00 C ATOM 719 O ARG A 46 2.891 11.300 4.934 1.00 0.00 O ATOM 720 CB ARG A 46 4.768 13.890 5.323 1.00 0.00 C ATOM 721 CG ARG A 46 4.688 14.560 3.955 1.00 0.00 C ATOM 722 CD ARG A 46 6.065 14.922 3.429 1.00 0.00 C ATOM 723 NE ARG A 46 6.819 15.715 4.399 1.00 0.00 N ATOM 724 CZ ARG A 46 8.145 15.772 4.468 1.00 0.00 C ATOM 725 NH1 ARG A 46 8.901 15.108 3.602 1.00 0.00 N ATOM 726 NH2 ARG A 46 8.711 16.508 5.412 1.00 0.00 N ATOM 0 H ARG A 46 6.859 12.817 4.375 1.00 0.00 H new ATOM 0 HA ARG A 46 4.978 12.025 6.326 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.837 14.078 5.857 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.565 14.364 5.896 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.193 13.892 3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.076 15.460 4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.617 14.012 3.195 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.965 15.482 2.499 1.00 0.00 H new ATOM 0 HE ARG A 46 6.287 16.266 5.073 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.465 14.545 2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.918 15.161 3.667 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.130 17.022 6.075 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.728 16.561 5.477 1.00 0.00 H new ATOM 740 N LEU A 47 4.283 11.518 3.180 1.00 0.00 N ATOM 741 CA LEU A 47 3.403 10.874 2.230 1.00 0.00 C ATOM 742 C LEU A 47 3.324 9.375 2.520 1.00 0.00 C ATOM 743 O LEU A 47 2.284 8.767 2.342 1.00 0.00 O ATOM 744 CB LEU A 47 3.910 11.144 0.808 1.00 0.00 C ATOM 745 CG LEU A 47 2.877 10.980 -0.307 1.00 0.00 C ATOM 746 CD1 LEU A 47 3.382 11.604 -1.597 1.00 0.00 C ATOM 747 CD2 LEU A 47 2.564 9.513 -0.525 1.00 0.00 C ATOM 0 H LEU A 47 5.170 11.827 2.781 1.00 0.00 H new ATOM 0 HA LEU A 47 2.396 11.281 2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.302 12.160 0.769 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.745 10.473 0.606 1.00 0.00 H new ATOM 0 HG LEU A 47 1.963 11.493 -0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.634 11.478 -2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.566 12.667 -1.439 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.309 11.116 -1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.827 9.413 -1.322 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.475 8.984 -0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.164 9.086 0.395 1.00 0.00 H new ATOM 759 N ALA A 48 4.431 8.802 2.991 1.00 0.00 N ATOM 760 CA ALA A 48 4.507 7.382 3.345 1.00 0.00 C ATOM 761 C ALA A 48 3.287 6.922 4.132 1.00 0.00 C ATOM 762 O ALA A 48 2.667 5.897 3.813 1.00 0.00 O ATOM 763 CB ALA A 48 5.785 7.136 4.134 1.00 0.00 C ATOM 0 H ALA A 48 5.303 9.309 3.139 1.00 0.00 H new ATOM 0 HA ALA A 48 4.522 6.797 2.426 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.850 6.081 4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.647 7.410 3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.775 7.741 5.041 1.00 0.00 H new ATOM 769 N GLU A 49 2.902 7.718 5.102 1.00 0.00 N ATOM 770 CA GLU A 49 1.822 7.347 5.992 1.00 0.00 C ATOM 771 C GLU A 49 0.503 7.385 5.247 1.00 0.00 C ATOM 772 O GLU A 49 -0.317 6.482 5.364 1.00 0.00 O ATOM 773 CB GLU A 49 1.778 8.281 7.200 1.00 0.00 C ATOM 774 CG GLU A 49 3.120 8.429 7.891 1.00 0.00 C ATOM 775 CD GLU A 49 2.995 9.001 9.282 1.00 0.00 C ATOM 776 OE1 GLU A 49 2.726 8.220 10.223 1.00 0.00 O ATOM 777 OE2 GLU A 49 3.171 10.227 9.450 1.00 0.00 O ATOM 0 H GLU A 49 3.320 8.628 5.297 1.00 0.00 H new ATOM 0 HA GLU A 49 1.996 6.333 6.351 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.432 9.263 6.879 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.048 7.904 7.916 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.607 7.455 7.945 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.764 9.074 7.293 1.00 0.00 H new ATOM 784 N GLN A 50 0.329 8.407 4.429 1.00 0.00 N ATOM 785 CA GLN A 50 -0.898 8.579 3.707 1.00 0.00 C ATOM 786 C GLN A 50 -0.960 7.605 2.534 1.00 0.00 C ATOM 787 O GLN A 50 -2.034 7.313 2.024 1.00 0.00 O ATOM 788 CB GLN A 50 -1.044 10.035 3.232 1.00 0.00 C ATOM 789 CG GLN A 50 -0.493 10.306 1.839 1.00 0.00 C ATOM 790 CD GLN A 50 -1.590 10.415 0.794 1.00 0.00 C ATOM 791 OE1 GLN A 50 -2.693 9.719 1.023 1.00 0.00 O flip ATOM 792 NE2 GLN A 50 -1.445 11.118 -0.209 1.00 0.00 N flip ATOM 0 H GLN A 50 1.030 9.127 4.254 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.733 8.361 4.373 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.100 10.305 3.249 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.536 10.688 3.942 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.085 11.230 1.853 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.193 9.506 1.560 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.578 11.638 -0.346 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.192 11.179 -0.901 1.00 0.00 H new ATOM 801 N VAL A 51 0.178 7.053 2.138 1.00 0.00 N ATOM 802 CA VAL A 51 0.210 6.284 0.914 1.00 0.00 C ATOM 803 C VAL A 51 -0.333 4.906 1.192 1.00 0.00 C ATOM 804 O VAL A 51 -1.221 4.442 0.521 1.00 0.00 O ATOM 805 CB VAL A 51 1.623 6.210 0.258 1.00 0.00 C ATOM 806 CG1 VAL A 51 2.417 4.985 0.685 1.00 0.00 C ATOM 807 CG2 VAL A 51 1.500 6.253 -1.256 1.00 0.00 C ATOM 0 H VAL A 51 1.066 7.123 2.634 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.416 6.798 0.184 1.00 0.00 H new ATOM 0 HB VAL A 51 2.177 7.080 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.390 4.993 0.194 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.556 5.000 1.766 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.875 4.083 0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.493 6.201 -1.703 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.903 5.407 -1.597 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.016 7.182 -1.555 1.00 0.00 H new ATOM 817 N ARG A 52 0.157 4.274 2.225 1.00 0.00 N ATOM 818 CA ARG A 52 -0.315 2.942 2.539 1.00 0.00 C ATOM 819 C ARG A 52 -1.619 3.002 3.329 1.00 0.00 C ATOM 820 O ARG A 52 -2.600 2.319 3.006 1.00 0.00 O ATOM 821 CB ARG A 52 0.770 2.174 3.280 1.00 0.00 C ATOM 822 CG ARG A 52 1.351 2.911 4.476 1.00 0.00 C ATOM 823 CD ARG A 52 1.479 1.997 5.670 1.00 0.00 C ATOM 824 NE ARG A 52 1.972 2.700 6.854 1.00 0.00 N ATOM 825 CZ ARG A 52 2.343 2.097 7.986 1.00 0.00 C ATOM 826 NH1 ARG A 52 2.257 0.778 8.110 1.00 0.00 N ATOM 827 NH2 ARG A 52 2.775 2.826 9.004 1.00 0.00 N ATOM 0 H ARG A 52 0.868 4.646 2.855 1.00 0.00 H new ATOM 0 HA ARG A 52 -0.532 2.408 1.614 1.00 0.00 H new ATOM 0 HB2 ARG A 52 0.359 1.223 3.618 1.00 0.00 H new ATOM 0 HB3 ARG A 52 1.576 1.943 2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 52 2.330 3.315 4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 52 0.713 3.758 4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.508 1.553 5.891 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.156 1.178 5.428 1.00 0.00 H new ATOM 0 HE ARG A 52 2.037 3.717 6.812 1.00 0.00 H new ATOM 0 HH11 ARG A 52 1.905 0.215 7.336 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.543 0.328 8.979 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.823 3.841 8.920 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.060 2.372 9.872 1.00 0.00 H new ATOM 841 N GLU A 53 -1.653 3.880 4.314 1.00 0.00 N ATOM 842 CA GLU A 53 -2.752 3.913 5.256 1.00 0.00 C ATOM 843 C GLU A 53 -3.964 4.595 4.674 1.00 0.00 C ATOM 844 O GLU A 53 -5.068 4.380 5.141 1.00 0.00 O ATOM 845 CB GLU A 53 -2.324 4.615 6.532 1.00 0.00 C ATOM 846 CG GLU A 53 -1.084 4.002 7.147 1.00 0.00 C ATOM 847 CD GLU A 53 -0.680 4.651 8.452 1.00 0.00 C ATOM 848 OE1 GLU A 53 -1.394 4.463 9.457 1.00 0.00 O ATOM 849 OE2 GLU A 53 0.358 5.345 8.480 1.00 0.00 O ATOM 0 H GLU A 53 -0.930 4.580 4.481 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.026 2.883 5.482 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.136 5.667 6.318 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.140 4.577 7.254 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.258 2.939 7.316 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.259 4.081 6.439 1.00 0.00 H new ATOM 856 N LEU A 54 -3.777 5.425 3.667 1.00 0.00 N ATOM 857 CA LEU A 54 -4.926 6.036 3.032 1.00 0.00 C ATOM 858 C LEU A 54 -5.275 5.345 1.741 1.00 0.00 C ATOM 859 O LEU A 54 -6.427 5.323 1.377 1.00 0.00 O ATOM 860 CB LEU A 54 -4.783 7.542 2.824 1.00 0.00 C ATOM 861 CG LEU A 54 -4.996 8.364 4.090 1.00 0.00 C ATOM 862 CD1 LEU A 54 -3.846 8.129 5.044 1.00 0.00 C ATOM 863 CD2 LEU A 54 -5.141 9.842 3.763 1.00 0.00 C ATOM 0 H LEU A 54 -2.870 5.686 3.281 1.00 0.00 H new ATOM 0 HA LEU A 54 -5.751 5.903 3.731 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.789 7.751 2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.500 7.864 2.069 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.922 8.045 4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.998 8.717 5.949 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.798 7.071 5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.912 8.430 4.569 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -5.292 10.405 4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.238 10.195 3.266 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -5.998 9.987 3.105 1.00 0.00 H new ATOM 875 N TYR A 55 -4.319 4.750 1.050 1.00 0.00 N ATOM 876 CA TYR A 55 -4.681 3.938 -0.113 1.00 0.00 C ATOM 877 C TYR A 55 -5.694 2.895 0.318 1.00 0.00 C ATOM 878 O TYR A 55 -6.563 2.510 -0.444 1.00 0.00 O ATOM 879 CB TYR A 55 -3.484 3.237 -0.758 1.00 0.00 C ATOM 880 CG TYR A 55 -2.688 4.090 -1.731 1.00 0.00 C ATOM 881 CD1 TYR A 55 -2.850 5.467 -1.785 1.00 0.00 C ATOM 882 CD2 TYR A 55 -1.754 3.511 -2.583 1.00 0.00 C ATOM 883 CE1 TYR A 55 -2.113 6.244 -2.658 1.00 0.00 C ATOM 884 CE2 TYR A 55 -1.010 4.281 -3.460 1.00 0.00 C ATOM 885 CZ TYR A 55 -1.195 5.646 -3.494 1.00 0.00 C ATOM 886 OH TYR A 55 -0.459 6.418 -4.365 1.00 0.00 O ATOM 0 H TYR A 55 -3.322 4.805 1.257 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.094 4.613 -0.863 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.815 2.893 0.031 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.841 2.351 -1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.567 5.941 -1.131 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.606 2.441 -2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.256 7.314 -2.685 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.288 3.814 -4.114 1.00 0.00 H new ATOM 0 HH TYR A 55 0.143 5.844 -4.882 1.00 0.00 H new ATOM 896 N ARG A 56 -5.602 2.485 1.575 1.00 0.00 N ATOM 897 CA ARG A 56 -6.516 1.487 2.114 1.00 0.00 C ATOM 898 C ARG A 56 -7.891 2.078 2.469 1.00 0.00 C ATOM 899 O ARG A 56 -8.760 1.349 2.940 1.00 0.00 O ATOM 900 CB ARG A 56 -5.903 0.832 3.349 1.00 0.00 C ATOM 901 CG ARG A 56 -6.064 1.670 4.593 1.00 0.00 C ATOM 902 CD ARG A 56 -5.297 1.103 5.778 1.00 0.00 C ATOM 903 NE ARG A 56 -5.886 -0.129 6.297 1.00 0.00 N ATOM 904 CZ ARG A 56 -5.756 -0.539 7.558 1.00 0.00 C ATOM 905 NH1 ARG A 56 -5.015 0.154 8.420 1.00 0.00 N ATOM 906 NH2 ARG A 56 -6.370 -1.642 7.956 1.00 0.00 N ATOM 0 H ARG A 56 -4.907 2.826 2.239 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.673 0.742 1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.369 -0.141 3.508 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.843 0.653 3.172 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.719 2.684 4.392 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.122 1.738 4.847 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.267 0.910 5.479 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.264 1.848 6.573 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.428 -0.709 5.657 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.542 1.005 8.117 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -4.920 -0.166 9.384 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.940 -2.174 7.298 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -6.273 -1.960 8.920 1.00 0.00 H new ATOM 920 N ARG A 57 -8.113 3.380 2.252 1.00 0.00 N ATOM 921 CA ARG A 57 -9.354 3.988 2.721 1.00 0.00 C ATOM 922 C ARG A 57 -9.843 5.165 1.861 1.00 0.00 C ATOM 923 O ARG A 57 -11.042 5.314 1.662 1.00 0.00 O ATOM 924 CB ARG A 57 -9.197 4.415 4.187 1.00 0.00 C ATOM 925 CG ARG A 57 -7.893 5.155 4.495 1.00 0.00 C ATOM 926 CD ARG A 57 -7.681 5.353 5.989 1.00 0.00 C ATOM 927 NE ARG A 57 -8.713 6.178 6.614 1.00 0.00 N ATOM 928 CZ ARG A 57 -9.522 5.740 7.576 1.00 0.00 C ATOM 929 NH1 ARG A 57 -9.429 4.486 8.002 1.00 0.00 N ATOM 930 NH2 ARG A 57 -10.407 6.559 8.131 1.00 0.00 N ATOM 0 H ARG A 57 -7.472 4.011 1.771 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.127 3.225 2.630 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -10.036 5.055 4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.255 3.529 4.819 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.054 4.595 4.082 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.903 6.126 4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.658 4.379 6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -6.707 5.815 6.153 1.00 0.00 H new ATOM 0 HE ARG A 57 -8.819 7.141 6.296 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.738 3.858 7.592 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -10.049 4.151 8.739 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -10.469 7.529 7.821 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -11.025 6.219 8.868 1.00 0.00 H new ATOM 944 N TYR A 58 -8.936 6.001 1.370 1.00 0.00 N ATOM 945 CA TYR A 58 -9.333 7.209 0.641 1.00 0.00 C ATOM 946 C TYR A 58 -8.953 7.199 -0.848 1.00 0.00 C ATOM 947 O TYR A 58 -9.831 7.275 -1.679 1.00 0.00 O ATOM 948 CB TYR A 58 -8.806 8.450 1.355 1.00 0.00 C ATOM 949 CG TYR A 58 -9.652 8.804 2.548 1.00 0.00 C ATOM 950 CD1 TYR A 58 -9.712 7.938 3.604 1.00 0.00 C ATOM 951 CD2 TYR A 58 -10.400 9.970 2.609 1.00 0.00 C ATOM 952 CE1 TYR A 58 -10.484 8.189 4.702 1.00 0.00 C ATOM 953 CE2 TYR A 58 -11.184 10.249 3.714 1.00 0.00 C ATOM 954 CZ TYR A 58 -11.223 9.350 4.762 1.00 0.00 C ATOM 955 OH TYR A 58 -12.014 9.604 5.860 1.00 0.00 O ATOM 0 H TYR A 58 -7.928 5.871 1.460 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.423 7.231 0.645 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.779 8.277 1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.787 9.290 0.660 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.131 7.028 3.569 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.370 10.668 1.785 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.515 7.482 5.518 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.760 11.161 3.757 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.468 10.465 5.744 1.00 0.00 H new ATOM 965 N PRO A 59 -7.662 7.197 -1.229 1.00 0.00 N ATOM 966 CA PRO A 59 -7.259 7.012 -2.635 1.00 0.00 C ATOM 967 C PRO A 59 -7.921 5.819 -3.340 1.00 0.00 C ATOM 968 O PRO A 59 -8.214 5.895 -4.527 1.00 0.00 O ATOM 969 CB PRO A 59 -5.759 6.790 -2.525 1.00 0.00 C ATOM 970 CG PRO A 59 -5.363 7.605 -1.348 1.00 0.00 C ATOM 971 CD PRO A 59 -6.501 7.507 -0.380 1.00 0.00 C ATOM 0 HA PRO A 59 -7.561 7.866 -3.242 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.521 5.736 -2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.240 7.113 -3.427 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.440 7.230 -0.905 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.181 8.641 -1.634 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.329 6.727 0.362 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.643 8.440 0.166 1.00 0.00 H new