USER MOD reduce.3.24.130724 H: found=0, std=0, add=593, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 594 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 56 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 57 MET CE :methyl 156:sc= -2.47 (180deg=-3.29!) USER MOD Set 2.1: A 45 LYS NZ :NH3+ -128:sc= 1.11 (180deg=-0.0653) USER MOD Set 2.2: A 48 ASN : amide:sc= -0.395! C(o=0.71!,f=-7!) USER MOD Set 3.1: A 33 GLN : amide:sc= 0.243 K(o=1.5,f=-5.5!) USER MOD Set 3.2: A 76 LYS NZ :NH3+ 157:sc= 1.26 (180deg=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.224 F(o=-1.2,f=-0.22) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.0206 (180deg=-0.258) USER MOD Single : A 30 GLN : amide:sc= -0.926 K(o=-0.93,f=-6.2!) USER MOD Single : A 32 GLN :FLIP amide:sc= -2.07! C(o=-4.1!,f=-2.1!) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.0436 F(o=-0.72!,f=-0.044) USER MOD Single : A 38 THR OG1 : rot -83:sc= 0.602 USER MOD Single : A 43 CYS SG : rot -131:sc= -3.71! USER MOD Single : A 46 CYS SG : rot 180:sc=-0.000385 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 49 ASN : amide:sc= -1.6 X(o=-1.6,f=-1.5!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -114:sc= -3.01! USER MOD Single : A 55 ASN : amide:sc= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 60 THR OG1 : rot 69:sc= 1.34 USER MOD Single : A 64 GLN :FLIP amide:sc= -0.0225 F(o=-1.4!,f=-0.022) USER MOD Single : A 65 LYS NZ :NH3+ -116:sc= 0.611 (180deg=0) USER MOD Single : A 67 TYR OH : rot 19:sc= 0.114 USER MOD Single : A 70 MET CE :methyl -103:sc= -4.13! (180deg=-7.29!) USER MOD Single : A 71 GLN :FLIP amide:sc= -0.653 F(o=-1.3,f=-0.65) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 167:sc=-0.00683 (180deg=-0.182) USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 MET CE :methyl -156:sc= -2.75 (180deg=-3.76) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 92 THR OG1 : rot 180:sc=-0.00199 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 22 11.532 -4.240 -8.538 1.00 0.00 N ATOM 47 CA VAL A 22 12.605 -3.469 -7.930 1.00 0.00 C ATOM 48 C VAL A 22 12.281 -3.264 -6.452 1.00 0.00 C ATOM 49 O VAL A 22 13.145 -2.937 -5.636 1.00 0.00 O ATOM 50 CB VAL A 22 12.794 -2.101 -8.631 1.00 0.00 C ATOM 51 CG1 VAL A 22 11.620 -1.169 -8.355 1.00 0.00 C ATOM 52 CG2 VAL A 22 14.105 -1.455 -8.208 1.00 0.00 C ATOM 0 HA VAL A 22 13.539 -4.019 -8.040 1.00 0.00 H new ATOM 0 HB VAL A 22 12.830 -2.281 -9.705 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.784 -0.218 -8.861 1.00 0.00 H new ATOM 0 HG12 VAL A 22 10.700 -1.623 -8.724 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.535 -0.999 -7.282 1.00 0.00 H new ATOM 0 HG21 VAL A 22 14.217 -0.495 -8.712 1.00 0.00 H new ATOM 0 HG22 VAL A 22 14.103 -1.300 -7.129 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.936 -2.107 -8.479 1.00 0.00 H new ATOM 62 N LEU A 23 11.016 -3.499 -6.127 1.00 0.00 N ATOM 63 CA LEU A 23 10.500 -3.323 -4.781 1.00 0.00 C ATOM 64 C LEU A 23 10.912 -4.497 -3.899 1.00 0.00 C ATOM 65 O LEU A 23 10.114 -5.396 -3.633 1.00 0.00 O ATOM 66 CB LEU A 23 8.974 -3.237 -4.823 1.00 0.00 C ATOM 67 CG LEU A 23 8.383 -2.519 -6.041 1.00 0.00 C ATOM 68 CD1 LEU A 23 6.868 -2.603 -6.020 1.00 0.00 C ATOM 69 CD2 LEU A 23 8.840 -1.070 -6.098 1.00 0.00 C ATOM 0 H LEU A 23 10.317 -3.819 -6.797 1.00 0.00 H new ATOM 0 HA LEU A 23 10.911 -2.402 -4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.570 -4.249 -4.789 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.632 -2.727 -3.922 1.00 0.00 H new ATOM 0 HG LEU A 23 8.746 -3.019 -6.939 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.463 -2.088 -6.891 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.561 -3.649 -6.041 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.490 -2.132 -5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.405 -0.585 -6.972 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.516 -0.550 -5.196 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.927 -1.034 -6.166 1.00 0.00 H new ATOM 81 N GLN A 24 12.155 -4.495 -3.459 1.00 0.00 N ATOM 82 CA GLN A 24 12.662 -5.582 -2.641 1.00 0.00 C ATOM 83 C GLN A 24 12.828 -5.154 -1.192 1.00 0.00 C ATOM 84 O GLN A 24 13.384 -4.095 -0.898 1.00 0.00 O ATOM 85 CB GLN A 24 13.978 -6.109 -3.207 1.00 0.00 C ATOM 86 CG GLN A 24 13.811 -6.780 -4.560 1.00 0.00 C ATOM 87 CD GLN A 24 12.872 -7.976 -4.506 1.00 0.00 C ATOM 88 OE1 GLN A 24 12.868 -8.680 -3.382 1.00 0.00 O flip ATOM 89 NE2 GLN A 24 12.168 -8.280 -5.475 1.00 0.00 N flip ATOM 0 H GLN A 24 12.831 -3.756 -3.653 1.00 0.00 H new ATOM 0 HA GLN A 24 11.929 -6.389 -2.663 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.684 -5.284 -3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 24 14.411 -6.821 -2.504 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.428 -6.054 -5.277 1.00 0.00 H new ATOM 0 HG3 GLN A 24 14.786 -7.104 -4.924 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.197 -7.715 -6.324 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.558 -9.096 -5.426 1.00 0.00 H new ATOM 98 N PHE A 25 12.335 -5.992 -0.294 1.00 0.00 N ATOM 99 CA PHE A 25 12.367 -5.716 1.133 1.00 0.00 C ATOM 100 C PHE A 25 13.649 -6.245 1.740 1.00 0.00 C ATOM 101 O PHE A 25 14.029 -7.400 1.534 1.00 0.00 O ATOM 102 CB PHE A 25 11.146 -6.353 1.806 1.00 0.00 C ATOM 103 CG PHE A 25 9.850 -5.939 1.171 1.00 0.00 C ATOM 104 CD1 PHE A 25 9.392 -4.637 1.288 1.00 0.00 C ATOM 105 CD2 PHE A 25 9.096 -6.848 0.446 1.00 0.00 C ATOM 106 CE1 PHE A 25 8.207 -4.250 0.693 1.00 0.00 C ATOM 107 CE2 PHE A 25 7.910 -6.467 -0.149 1.00 0.00 C ATOM 108 CZ PHE A 25 7.465 -5.166 -0.026 1.00 0.00 C ATOM 0 H PHE A 25 11.901 -6.883 -0.534 1.00 0.00 H new ATOM 0 HA PHE A 25 12.335 -4.638 1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.237 -7.438 1.761 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.133 -6.078 2.861 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.968 -3.917 1.850 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.440 -7.867 0.345 1.00 0.00 H new ATOM 0 HE1 PHE A 25 7.861 -3.232 0.790 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.331 -7.186 -0.710 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.538 -4.865 -0.491 1.00 0.00 H new ATOM 118 N LYS A 26 14.312 -5.356 2.478 1.00 0.00 N ATOM 119 CA LYS A 26 15.548 -5.656 3.186 1.00 0.00 C ATOM 120 C LYS A 26 15.434 -6.959 3.976 1.00 0.00 C ATOM 121 O LYS A 26 16.395 -7.713 4.095 1.00 0.00 O ATOM 122 CB LYS A 26 15.885 -4.476 4.110 1.00 0.00 C ATOM 123 CG LYS A 26 16.399 -4.872 5.484 1.00 0.00 C ATOM 124 CD LYS A 26 15.365 -4.575 6.562 1.00 0.00 C ATOM 125 CE LYS A 26 15.225 -3.081 6.816 1.00 0.00 C ATOM 126 NZ LYS A 26 16.469 -2.488 7.379 1.00 0.00 N ATOM 0 H LYS A 26 13.998 -4.393 2.600 1.00 0.00 H new ATOM 0 HA LYS A 26 16.353 -5.795 2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 26 16.635 -3.853 3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.992 -3.863 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.643 -5.934 5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.321 -4.332 5.701 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.400 -4.985 6.263 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.651 -5.076 7.487 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.974 -2.577 5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.398 -2.907 7.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 16.256 -1.555 7.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.845 -3.111 8.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.176 -2.384 6.624 1.00 0.00 H new ATOM 140 N ASP A 27 14.248 -7.196 4.508 1.00 0.00 N ATOM 141 CA ASP A 27 13.929 -8.422 5.219 1.00 0.00 C ATOM 142 C ASP A 27 12.427 -8.432 5.434 1.00 0.00 C ATOM 143 O ASP A 27 11.742 -7.550 4.903 1.00 0.00 O ATOM 144 CB ASP A 27 14.660 -8.492 6.566 1.00 0.00 C ATOM 145 CG ASP A 27 15.013 -9.914 6.965 1.00 0.00 C ATOM 146 OD1 ASP A 27 14.191 -10.822 6.719 1.00 0.00 O ATOM 147 OD2 ASP A 27 16.100 -10.129 7.544 1.00 0.00 O ATOM 0 H ASP A 27 13.472 -6.536 4.458 1.00 0.00 H new ATOM 0 HA ASP A 27 14.250 -9.287 4.639 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.572 -7.897 6.512 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.034 -8.046 7.339 1.00 0.00 H new ATOM 152 N GLU A 28 11.903 -9.369 6.213 1.00 0.00 N ATOM 153 CA GLU A 28 10.470 -9.383 6.477 1.00 0.00 C ATOM 154 C GLU A 28 10.074 -8.096 7.198 1.00 0.00 C ATOM 155 O GLU A 28 8.958 -7.617 7.064 1.00 0.00 O ATOM 156 CB GLU A 28 10.048 -10.617 7.294 1.00 0.00 C ATOM 157 CG GLU A 28 10.282 -10.504 8.796 1.00 0.00 C ATOM 158 CD GLU A 28 11.741 -10.572 9.185 1.00 0.00 C ATOM 159 OE1 GLU A 28 12.257 -11.691 9.384 1.00 0.00 O ATOM 160 OE2 GLU A 28 12.383 -9.507 9.265 1.00 0.00 O ATOM 0 H GLU A 28 12.434 -10.114 6.664 1.00 0.00 H new ATOM 0 HA GLU A 28 9.947 -9.441 5.522 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.989 -10.805 7.119 1.00 0.00 H new ATOM 0 HB3 GLU A 28 10.592 -11.485 6.921 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.863 -9.563 9.151 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.742 -11.304 9.301 1.00 0.00 H new ATOM 167 N ALA A 29 11.030 -7.530 7.933 1.00 0.00 N ATOM 168 CA ALA A 29 10.830 -6.287 8.668 1.00 0.00 C ATOM 169 C ALA A 29 10.405 -5.150 7.754 1.00 0.00 C ATOM 170 O ALA A 29 9.502 -4.382 8.083 1.00 0.00 O ATOM 171 CB ALA A 29 12.103 -5.907 9.397 1.00 0.00 C ATOM 0 H ALA A 29 11.966 -7.923 8.034 1.00 0.00 H new ATOM 0 HA ALA A 29 10.028 -6.455 9.386 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.945 -4.977 9.944 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.372 -6.698 10.097 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.909 -5.772 8.676 1.00 0.00 H new ATOM 177 N GLN A 30 11.053 -5.045 6.600 1.00 0.00 N ATOM 178 CA GLN A 30 10.714 -4.002 5.650 1.00 0.00 C ATOM 179 C GLN A 30 9.336 -4.289 5.076 1.00 0.00 C ATOM 180 O GLN A 30 8.559 -3.380 4.777 1.00 0.00 O ATOM 181 CB GLN A 30 11.747 -3.925 4.525 1.00 0.00 C ATOM 182 CG GLN A 30 11.727 -2.592 3.803 1.00 0.00 C ATOM 183 CD GLN A 30 13.054 -2.259 3.162 1.00 0.00 C ATOM 184 OE1 GLN A 30 13.329 -2.653 2.034 1.00 0.00 O ATOM 185 NE2 GLN A 30 13.885 -1.519 3.879 1.00 0.00 N ATOM 0 H GLN A 30 11.808 -5.664 6.305 1.00 0.00 H new ATOM 0 HA GLN A 30 10.711 -3.041 6.164 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.741 -4.095 4.938 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.558 -4.725 3.809 1.00 0.00 H new ATOM 0 HG2 GLN A 30 10.952 -2.609 3.037 1.00 0.00 H new ATOM 0 HG3 GLN A 30 11.461 -1.805 4.508 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.617 -1.212 4.814 1.00 0.00 H new ATOM 0 HE22 GLN A 30 14.793 -1.256 3.496 1.00 0.00 H new ATOM 194 N GLU A 31 9.040 -5.575 4.960 1.00 0.00 N ATOM 195 CA GLU A 31 7.751 -6.036 4.475 1.00 0.00 C ATOM 196 C GLU A 31 6.670 -5.825 5.543 1.00 0.00 C ATOM 197 O GLU A 31 5.485 -5.865 5.247 1.00 0.00 O ATOM 198 CB GLU A 31 7.857 -7.515 4.078 1.00 0.00 C ATOM 199 CG GLU A 31 6.538 -8.156 3.660 1.00 0.00 C ATOM 200 CD GLU A 31 6.639 -9.661 3.513 1.00 0.00 C ATOM 201 OE1 GLU A 31 7.388 -10.126 2.629 1.00 0.00 O ATOM 202 OE2 GLU A 31 5.960 -10.388 4.272 1.00 0.00 O ATOM 0 H GLU A 31 9.687 -6.326 5.200 1.00 0.00 H new ATOM 0 HA GLU A 31 7.464 -5.457 3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.567 -7.607 3.256 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.268 -8.075 4.918 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.773 -7.918 4.399 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.213 -7.724 2.714 1.00 0.00 H new ATOM 209 N GLN A 32 7.091 -5.587 6.785 1.00 0.00 N ATOM 210 CA GLN A 32 6.160 -5.306 7.880 1.00 0.00 C ATOM 211 C GLN A 32 5.653 -3.868 7.801 1.00 0.00 C ATOM 212 O GLN A 32 4.505 -3.586 8.137 1.00 0.00 O ATOM 213 CB GLN A 32 6.839 -5.518 9.230 1.00 0.00 C ATOM 214 CG GLN A 32 7.353 -6.928 9.453 1.00 0.00 C ATOM 215 CD GLN A 32 8.116 -7.076 10.752 1.00 0.00 C ATOM 216 OE1 GLN A 32 8.752 -5.998 11.192 1.00 0.00 O flip ATOM 217 NE2 GLN A 32 8.134 -8.148 11.357 1.00 0.00 N flip ATOM 0 H GLN A 32 8.073 -5.583 7.059 1.00 0.00 H new ATOM 0 HA GLN A 32 5.319 -5.993 7.784 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.673 -4.821 9.318 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.132 -5.271 10.022 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.512 -7.621 9.450 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.001 -7.209 8.623 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.631 -8.953 10.983 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.652 -8.231 12.232 1.00 0.00 H new ATOM 226 N GLN A 33 6.516 -2.947 7.392 1.00 0.00 N ATOM 227 CA GLN A 33 6.063 -1.588 7.113 1.00 0.00 C ATOM 228 C GLN A 33 5.114 -1.629 5.936 1.00 0.00 C ATOM 229 O GLN A 33 4.051 -1.014 5.950 1.00 0.00 O ATOM 230 CB GLN A 33 7.225 -0.646 6.803 1.00 0.00 C ATOM 231 CG GLN A 33 6.768 0.763 6.460 1.00 0.00 C ATOM 232 CD GLN A 33 7.922 1.733 6.291 1.00 0.00 C ATOM 233 OE1 GLN A 33 7.783 2.927 6.556 1.00 0.00 O ATOM 234 NE2 GLN A 33 9.064 1.230 5.850 1.00 0.00 N ATOM 0 H GLN A 33 7.513 -3.109 7.248 1.00 0.00 H new ATOM 0 HA GLN A 33 5.564 -1.203 8.002 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.894 -0.607 7.663 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.801 -1.049 5.970 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.185 0.736 5.540 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.107 1.127 7.246 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.136 0.234 5.642 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.872 1.838 5.718 1.00 0.00 H new ATOM 243 N PHE A 34 5.510 -2.393 4.929 1.00 0.00 N ATOM 244 CA PHE A 34 4.672 -2.649 3.776 1.00 0.00 C ATOM 245 C PHE A 34 3.364 -3.272 4.234 1.00 0.00 C ATOM 246 O PHE A 34 2.293 -2.902 3.766 1.00 0.00 O ATOM 247 CB PHE A 34 5.419 -3.587 2.820 1.00 0.00 C ATOM 248 CG PHE A 34 4.586 -4.156 1.708 1.00 0.00 C ATOM 249 CD1 PHE A 34 4.381 -3.445 0.540 1.00 0.00 C ATOM 250 CD2 PHE A 34 4.027 -5.421 1.827 1.00 0.00 C ATOM 251 CE1 PHE A 34 3.633 -3.982 -0.489 1.00 0.00 C ATOM 252 CE2 PHE A 34 3.276 -5.959 0.805 1.00 0.00 C ATOM 253 CZ PHE A 34 3.080 -5.241 -0.356 1.00 0.00 C ATOM 0 H PHE A 34 6.421 -2.851 4.892 1.00 0.00 H new ATOM 0 HA PHE A 34 4.446 -1.719 3.254 1.00 0.00 H new ATOM 0 HB2 PHE A 34 6.258 -3.044 2.384 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.838 -4.411 3.398 1.00 0.00 H new ATOM 0 HD1 PHE A 34 4.810 -2.460 0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 34 4.183 -5.990 2.732 1.00 0.00 H new ATOM 0 HE1 PHE A 34 3.480 -3.418 -1.397 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.841 -6.942 0.913 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.495 -5.662 -1.160 1.00 0.00 H new ATOM 263 N ARG A 35 3.484 -4.192 5.182 1.00 0.00 N ATOM 264 CA ARG A 35 2.359 -4.908 5.766 1.00 0.00 C ATOM 265 C ARG A 35 1.264 -3.942 6.205 1.00 0.00 C ATOM 266 O ARG A 35 0.118 -4.066 5.801 1.00 0.00 O ATOM 267 CB ARG A 35 2.876 -5.673 6.986 1.00 0.00 C ATOM 268 CG ARG A 35 2.111 -6.922 7.344 1.00 0.00 C ATOM 269 CD ARG A 35 2.300 -7.988 6.291 1.00 0.00 C ATOM 270 NE ARG A 35 1.041 -8.316 5.626 1.00 0.00 N ATOM 271 CZ ARG A 35 0.932 -9.151 4.593 1.00 0.00 C ATOM 272 NH1 ARG A 35 2.018 -9.698 4.055 1.00 0.00 N ATOM 273 NH2 ARG A 35 -0.267 -9.433 4.094 1.00 0.00 N ATOM 0 H ARG A 35 4.385 -4.467 5.574 1.00 0.00 H new ATOM 0 HA ARG A 35 1.934 -5.585 5.025 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.917 -5.944 6.808 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.864 -5.002 7.845 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.448 -7.296 8.311 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.051 -6.688 7.445 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.024 -7.646 5.552 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.714 -8.885 6.751 1.00 0.00 H new ATOM 0 HE ARG A 35 0.189 -7.877 5.975 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.940 -9.479 4.433 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.929 -10.336 3.265 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.101 -9.011 4.502 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.353 -10.072 3.303 1.00 0.00 H new ATOM 287 N GLN A 36 1.639 -2.951 6.997 1.00 0.00 N ATOM 288 CA GLN A 36 0.675 -1.984 7.499 1.00 0.00 C ATOM 289 C GLN A 36 0.234 -1.039 6.397 1.00 0.00 C ATOM 290 O GLN A 36 -0.953 -0.772 6.230 1.00 0.00 O ATOM 291 CB GLN A 36 1.266 -1.179 8.657 1.00 0.00 C ATOM 292 CG GLN A 36 1.815 -2.026 9.794 1.00 0.00 C ATOM 293 CD GLN A 36 2.231 -1.188 10.990 1.00 0.00 C ATOM 294 OE1 GLN A 36 1.519 -0.095 11.222 1.00 0.00 O flip ATOM 295 NE2 GLN A 36 3.172 -1.530 11.712 1.00 0.00 N flip ATOM 0 H GLN A 36 2.599 -2.795 7.305 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.192 -2.538 7.858 1.00 0.00 H new ATOM 0 HB2 GLN A 36 2.066 -0.546 8.273 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.497 -0.516 9.053 1.00 0.00 H new ATOM 0 HG2 GLN A 36 1.059 -2.747 10.104 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.673 -2.597 9.437 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.696 -2.379 11.499 1.00 0.00 H new ATOM 0 HE22 GLN A 36 3.426 -0.964 12.521 1.00 0.00 H new ATOM 304 N LEU A 37 1.198 -0.564 5.624 1.00 0.00 N ATOM 305 CA LEU A 37 0.945 0.463 4.630 1.00 0.00 C ATOM 306 C LEU A 37 0.006 -0.037 3.533 1.00 0.00 C ATOM 307 O LEU A 37 -0.653 0.756 2.863 1.00 0.00 O ATOM 308 CB LEU A 37 2.267 0.972 4.044 1.00 0.00 C ATOM 309 CG LEU A 37 3.183 1.695 5.035 1.00 0.00 C ATOM 310 CD1 LEU A 37 4.411 2.242 4.324 1.00 0.00 C ATOM 311 CD2 LEU A 37 2.436 2.806 5.755 1.00 0.00 C ATOM 0 H LEU A 37 2.168 -0.877 5.668 1.00 0.00 H new ATOM 0 HA LEU A 37 0.444 1.297 5.123 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.810 0.125 3.623 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.044 1.649 3.219 1.00 0.00 H new ATOM 0 HG LEU A 37 3.512 0.974 5.783 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.051 2.753 5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.963 1.421 3.867 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.101 2.945 3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.109 3.304 6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.069 3.529 5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.594 2.383 6.302 1.00 0.00 H new ATOM 323 N THR A 38 -0.060 -1.350 3.349 1.00 0.00 N ATOM 324 CA THR A 38 -0.969 -1.917 2.369 1.00 0.00 C ATOM 325 C THR A 38 -2.251 -2.456 3.014 1.00 0.00 C ATOM 326 O THR A 38 -3.296 -2.506 2.367 1.00 0.00 O ATOM 327 CB THR A 38 -0.310 -3.038 1.546 1.00 0.00 C ATOM 328 OG1 THR A 38 0.430 -3.917 2.394 1.00 0.00 O ATOM 329 CG2 THR A 38 0.591 -2.463 0.465 1.00 0.00 C ATOM 0 H THR A 38 0.499 -2.033 3.860 1.00 0.00 H new ATOM 0 HA THR A 38 -1.229 -1.096 1.701 1.00 0.00 H new ATOM 0 HB THR A 38 -1.102 -3.608 1.061 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.317 -3.537 2.565 1.00 0.00 H new ATOM 0 HG21 THR A 38 1.044 -3.276 -0.102 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.001 -1.838 -0.206 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.375 -1.862 0.926 1.00 0.00 H new ATOM 337 N GLU A 39 -2.188 -2.856 4.286 1.00 0.00 N ATOM 338 CA GLU A 39 -3.339 -3.505 4.910 1.00 0.00 C ATOM 339 C GLU A 39 -4.183 -2.531 5.726 1.00 0.00 C ATOM 340 O GLU A 39 -5.321 -2.842 6.083 1.00 0.00 O ATOM 341 CB GLU A 39 -2.899 -4.697 5.761 1.00 0.00 C ATOM 342 CG GLU A 39 -2.159 -5.750 4.949 1.00 0.00 C ATOM 343 CD GLU A 39 -1.954 -7.056 5.685 1.00 0.00 C ATOM 344 OE1 GLU A 39 -1.296 -7.062 6.744 1.00 0.00 O ATOM 345 OE2 GLU A 39 -2.447 -8.095 5.196 1.00 0.00 O ATOM 0 H GLU A 39 -1.373 -2.745 4.890 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.973 -3.873 4.103 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.255 -4.346 6.567 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.774 -5.150 6.226 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.714 -5.944 4.031 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.187 -5.353 4.656 1.00 0.00 H new ATOM 352 N GLU A 40 -3.640 -1.355 6.011 1.00 0.00 N ATOM 353 CA GLU A 40 -4.414 -0.303 6.663 1.00 0.00 C ATOM 354 C GLU A 40 -5.055 0.598 5.611 1.00 0.00 C ATOM 355 O GLU A 40 -5.664 1.624 5.926 1.00 0.00 O ATOM 356 CB GLU A 40 -3.532 0.519 7.608 1.00 0.00 C ATOM 357 CG GLU A 40 -3.045 -0.265 8.818 1.00 0.00 C ATOM 358 CD GLU A 40 -2.290 0.598 9.811 1.00 0.00 C ATOM 359 OE1 GLU A 40 -2.889 1.546 10.360 1.00 0.00 O ATOM 360 OE2 GLU A 40 -1.083 0.351 10.021 1.00 0.00 O ATOM 0 H GLU A 40 -2.673 -1.105 5.803 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.200 -0.768 7.258 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.670 0.892 7.055 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.092 1.389 7.950 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.899 -0.723 9.317 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.399 -1.077 8.484 1.00 0.00 H new ATOM 367 N LEU A 41 -4.920 0.188 4.357 1.00 0.00 N ATOM 368 CA LEU A 41 -5.485 0.918 3.234 1.00 0.00 C ATOM 369 C LEU A 41 -6.766 0.237 2.756 1.00 0.00 C ATOM 370 O LEU A 41 -6.896 -0.985 2.834 1.00 0.00 O ATOM 371 CB LEU A 41 -4.453 1.006 2.098 1.00 0.00 C ATOM 372 CG LEU A 41 -4.959 1.567 0.765 1.00 0.00 C ATOM 373 CD1 LEU A 41 -5.610 2.925 0.960 1.00 0.00 C ATOM 374 CD2 LEU A 41 -3.815 1.665 -0.228 1.00 0.00 C ATOM 0 H LEU A 41 -4.417 -0.658 4.092 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.736 1.930 3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.623 1.625 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.054 0.007 1.920 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.712 0.886 0.369 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.961 3.302 -0.001 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.455 2.829 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.883 3.620 1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.186 2.065 -1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.045 2.326 0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.392 0.674 -0.395 1.00 0.00 H new ATOM 386 N ARG A 42 -7.710 1.034 2.279 1.00 0.00 N ATOM 387 CA ARG A 42 -8.976 0.513 1.796 1.00 0.00 C ATOM 388 C ARG A 42 -9.054 0.617 0.277 1.00 0.00 C ATOM 389 O ARG A 42 -8.526 1.558 -0.318 1.00 0.00 O ATOM 390 CB ARG A 42 -10.140 1.292 2.409 1.00 0.00 C ATOM 391 CG ARG A 42 -11.161 0.435 3.138 1.00 0.00 C ATOM 392 CD ARG A 42 -12.545 1.051 3.039 1.00 0.00 C ATOM 393 NE ARG A 42 -13.506 0.448 3.960 1.00 0.00 N ATOM 394 CZ ARG A 42 -14.781 0.228 3.648 1.00 0.00 C ATOM 395 NH1 ARG A 42 -15.209 0.470 2.414 1.00 0.00 N ATOM 396 NH2 ARG A 42 -15.624 -0.241 4.559 1.00 0.00 N ATOM 0 H ARG A 42 -7.621 2.048 2.217 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.043 -0.535 2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.740 2.029 3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.647 1.844 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -11.172 -0.568 2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -10.877 0.333 4.185 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -12.476 2.120 3.243 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -12.912 0.944 2.018 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.183 0.182 4.890 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -14.561 0.823 1.710 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.185 0.303 2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.296 -0.435 5.505 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -16.600 -0.407 4.313 1.00 0.00 H new ATOM 410 N CYS A 43 -9.713 -0.349 -0.341 1.00 0.00 N ATOM 411 CA CYS A 43 -9.994 -0.300 -1.765 1.00 0.00 C ATOM 412 C CYS A 43 -11.464 -0.651 -2.000 1.00 0.00 C ATOM 413 O CYS A 43 -12.027 -1.482 -1.284 1.00 0.00 O ATOM 414 CB CYS A 43 -9.078 -1.265 -2.533 1.00 0.00 C ATOM 415 SG CYS A 43 -9.276 -3.001 -2.074 1.00 0.00 S ATOM 0 H CYS A 43 -10.066 -1.184 0.127 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.800 0.707 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.272 -1.159 -3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -8.041 -0.973 -2.367 1.00 0.00 H new ATOM 0 HG CYS A 43 -8.108 -3.527 -1.851 1.00 0.00 H new ATOM 421 N PRO A 44 -12.114 -0.001 -2.978 1.00 0.00 N ATOM 422 CA PRO A 44 -13.528 -0.237 -3.297 1.00 0.00 C ATOM 423 C PRO A 44 -13.746 -1.579 -3.998 1.00 0.00 C ATOM 424 O PRO A 44 -14.095 -1.631 -5.179 1.00 0.00 O ATOM 425 CB PRO A 44 -13.895 0.926 -4.234 1.00 0.00 C ATOM 426 CG PRO A 44 -12.731 1.861 -4.195 1.00 0.00 C ATOM 427 CD PRO A 44 -11.535 1.025 -3.847 1.00 0.00 C ATOM 0 HA PRO A 44 -14.143 -0.279 -2.398 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.077 0.569 -5.248 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.807 1.423 -3.903 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -12.595 2.354 -5.158 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -12.886 2.646 -3.455 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -11.070 0.592 -4.733 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -10.768 1.606 -3.335 1.00 0.00 H new ATOM 435 N LYS A 45 -13.529 -2.657 -3.262 1.00 0.00 N ATOM 436 CA LYS A 45 -13.674 -4.001 -3.801 1.00 0.00 C ATOM 437 C LYS A 45 -14.514 -4.877 -2.862 1.00 0.00 C ATOM 438 O LYS A 45 -14.817 -6.031 -3.180 1.00 0.00 O ATOM 439 CB LYS A 45 -12.278 -4.615 -4.026 1.00 0.00 C ATOM 440 CG LYS A 45 -12.295 -6.063 -4.484 1.00 0.00 C ATOM 441 CD LYS A 45 -10.900 -6.616 -4.695 1.00 0.00 C ATOM 442 CE LYS A 45 -10.961 -8.101 -4.996 1.00 0.00 C ATOM 443 NZ LYS A 45 -9.631 -8.657 -5.355 1.00 0.00 N ATOM 0 H LYS A 45 -13.249 -2.627 -2.282 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.197 -3.949 -4.756 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.748 -4.018 -4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.711 -4.547 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.816 -6.670 -3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.859 -6.141 -5.414 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.414 -6.091 -5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.295 -6.443 -3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.351 -8.630 -4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.659 -8.275 -5.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.703 -9.177 -6.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.947 -7.881 -5.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.311 -9.303 -4.606 1.00 0.00 H new ATOM 457 N CYS A 46 -14.920 -4.304 -1.723 1.00 0.00 N ATOM 458 CA CYS A 46 -15.605 -5.044 -0.651 1.00 0.00 C ATOM 459 C CYS A 46 -14.636 -6.003 0.037 1.00 0.00 C ATOM 460 O CYS A 46 -14.439 -5.939 1.248 1.00 0.00 O ATOM 461 CB CYS A 46 -16.822 -5.815 -1.180 1.00 0.00 C ATOM 462 SG CYS A 46 -17.932 -4.825 -2.210 1.00 0.00 S ATOM 0 H CYS A 46 -14.784 -3.314 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 46 -15.963 -4.313 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -16.473 -6.671 -1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -17.384 -6.210 -0.334 1.00 0.00 H new ATOM 0 HG CYS A 46 -18.925 -5.562 -2.610 1.00 0.00 H new ATOM 468 N GLN A 47 -14.025 -6.879 -0.741 1.00 0.00 N ATOM 469 CA GLN A 47 -13.049 -7.815 -0.219 1.00 0.00 C ATOM 470 C GLN A 47 -11.661 -7.424 -0.697 1.00 0.00 C ATOM 471 O GLN A 47 -11.529 -6.555 -1.553 1.00 0.00 O ATOM 472 CB GLN A 47 -13.388 -9.233 -0.665 1.00 0.00 C ATOM 473 CG GLN A 47 -14.841 -9.605 -0.420 1.00 0.00 C ATOM 474 CD GLN A 47 -15.088 -11.094 -0.543 1.00 0.00 C ATOM 475 OE1 GLN A 47 -14.414 -11.787 -1.306 1.00 0.00 O ATOM 476 NE2 GLN A 47 -16.050 -11.601 0.211 1.00 0.00 N ATOM 0 H GLN A 47 -14.190 -6.960 -1.744 1.00 0.00 H new ATOM 0 HA GLN A 47 -13.069 -7.785 0.870 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -13.167 -9.336 -1.727 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.745 -9.937 -0.137 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -15.135 -9.272 0.576 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -15.473 -9.075 -1.132 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -16.586 -10.993 0.831 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -16.255 -12.599 0.173 1.00 0.00 H new ATOM 485 N ASN A 48 -10.634 -8.050 -0.130 1.00 0.00 N ATOM 486 CA ASN A 48 -9.248 -7.779 -0.519 1.00 0.00 C ATOM 487 C ASN A 48 -8.908 -6.305 -0.364 1.00 0.00 C ATOM 488 O ASN A 48 -8.163 -5.745 -1.171 1.00 0.00 O ATOM 489 CB ASN A 48 -8.989 -8.219 -1.963 1.00 0.00 C ATOM 490 CG ASN A 48 -8.782 -9.717 -2.103 1.00 0.00 C ATOM 491 OD1 ASN A 48 -9.189 -10.311 -3.100 1.00 0.00 O ATOM 492 ND2 ASN A 48 -8.107 -10.328 -1.140 1.00 0.00 N ATOM 0 H ASN A 48 -10.733 -8.752 0.604 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.606 -8.355 0.148 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.831 -7.915 -2.585 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -8.109 -7.700 -2.342 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -7.908 -11.326 -1.211 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -7.786 -9.800 -0.328 1.00 0.00 H new ATOM 499 N ASN A 49 -9.464 -5.687 0.677 1.00 0.00 N ATOM 500 CA ASN A 49 -9.222 -4.272 0.957 1.00 0.00 C ATOM 501 C ASN A 49 -7.737 -4.017 1.113 1.00 0.00 C ATOM 502 O ASN A 49 -7.194 -3.071 0.545 1.00 0.00 O ATOM 503 CB ASN A 49 -9.960 -3.835 2.222 1.00 0.00 C ATOM 504 CG ASN A 49 -11.422 -3.506 1.981 1.00 0.00 C ATOM 505 OD1 ASN A 49 -12.017 -2.723 2.721 1.00 0.00 O ATOM 506 ND2 ASN A 49 -12.009 -4.084 0.944 1.00 0.00 N ATOM 0 H ASN A 49 -10.087 -6.145 1.342 1.00 0.00 H new ATOM 0 HA ASN A 49 -9.599 -3.689 0.117 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -9.891 -4.628 2.967 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -9.462 -2.960 2.641 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -12.988 -3.885 0.736 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -11.482 -4.728 0.353 1.00 0.00 H new ATOM 513 N SER A 50 -7.093 -4.882 1.875 1.00 0.00 N ATOM 514 CA SER A 50 -5.659 -4.823 2.053 1.00 0.00 C ATOM 515 C SER A 50 -4.958 -5.207 0.753 1.00 0.00 C ATOM 516 O SER A 50 -4.978 -6.373 0.353 1.00 0.00 O ATOM 517 CB SER A 50 -5.253 -5.775 3.174 1.00 0.00 C ATOM 518 OG SER A 50 -6.070 -5.586 4.321 1.00 0.00 O ATOM 0 H SER A 50 -7.548 -5.640 2.384 1.00 0.00 H new ATOM 0 HA SER A 50 -5.364 -3.808 2.319 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.336 -6.806 2.829 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.208 -5.610 3.436 1.00 0.00 H new ATOM 0 HG SER A 50 -5.793 -6.208 5.026 1.00 0.00 H new ATOM 524 N ILE A 51 -4.337 -4.226 0.102 1.00 0.00 N ATOM 525 CA ILE A 51 -3.669 -4.455 -1.180 1.00 0.00 C ATOM 526 C ILE A 51 -2.348 -5.203 -0.998 1.00 0.00 C ATOM 527 O ILE A 51 -1.593 -5.381 -1.952 1.00 0.00 O ATOM 528 CB ILE A 51 -3.390 -3.132 -1.938 1.00 0.00 C ATOM 529 CG1 ILE A 51 -2.577 -2.171 -1.068 1.00 0.00 C ATOM 530 CG2 ILE A 51 -4.692 -2.474 -2.390 1.00 0.00 C ATOM 531 CD1 ILE A 51 -2.023 -0.987 -1.827 1.00 0.00 C ATOM 0 H ILE A 51 -4.282 -3.265 0.440 1.00 0.00 H new ATOM 0 HA ILE A 51 -4.355 -5.063 -1.770 1.00 0.00 H new ATOM 0 HB ILE A 51 -2.805 -3.372 -2.826 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.207 -1.808 -0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.752 -2.718 -0.612 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -4.467 -1.548 -2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -5.230 -3.150 -3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.310 -2.254 -1.519 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.459 -0.350 -1.146 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -1.366 -1.340 -2.622 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.844 -0.416 -2.261 1.00 0.00 H new ATOM 543 N ALA A 52 -2.085 -5.643 0.233 1.00 0.00 N ATOM 544 CA ALA A 52 -0.847 -6.346 0.567 1.00 0.00 C ATOM 545 C ALA A 52 -0.678 -7.599 -0.270 1.00 0.00 C ATOM 546 O ALA A 52 0.429 -7.923 -0.699 1.00 0.00 O ATOM 547 CB ALA A 52 -0.816 -6.704 2.042 1.00 0.00 C ATOM 0 H ALA A 52 -2.720 -5.523 1.022 1.00 0.00 H new ATOM 0 HA ALA A 52 -0.019 -5.672 0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.113 -7.226 2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.877 -5.794 2.639 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.662 -7.349 2.278 1.00 0.00 H new ATOM 553 N ASP A 53 -1.771 -8.306 -0.496 1.00 0.00 N ATOM 554 CA ASP A 53 -1.736 -9.487 -1.335 1.00 0.00 C ATOM 555 C ASP A 53 -3.027 -9.611 -2.128 1.00 0.00 C ATOM 556 O ASP A 53 -3.719 -10.625 -2.073 1.00 0.00 O ATOM 557 CB ASP A 53 -1.493 -10.746 -0.503 1.00 0.00 C ATOM 558 CG ASP A 53 -1.120 -11.931 -1.371 1.00 0.00 C ATOM 559 OD1 ASP A 53 -0.076 -11.873 -2.057 1.00 0.00 O ATOM 560 OD2 ASP A 53 -1.881 -12.925 -1.378 1.00 0.00 O ATOM 0 H ASP A 53 -2.689 -8.083 -0.112 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.906 -9.382 -2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -0.696 -10.558 0.217 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -2.390 -10.983 0.069 1.00 0.00 H new ATOM 565 N SER A 54 -3.370 -8.550 -2.841 1.00 0.00 N ATOM 566 CA SER A 54 -4.509 -8.584 -3.741 1.00 0.00 C ATOM 567 C SER A 54 -4.071 -9.130 -5.097 1.00 0.00 C ATOM 568 O SER A 54 -4.893 -9.578 -5.892 1.00 0.00 O ATOM 569 CB SER A 54 -5.101 -7.182 -3.894 1.00 0.00 C ATOM 570 OG SER A 54 -5.270 -6.568 -2.630 1.00 0.00 O ATOM 0 H SER A 54 -2.877 -7.658 -2.813 1.00 0.00 H new ATOM 0 HA SER A 54 -5.277 -9.237 -3.327 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.446 -6.571 -4.515 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.061 -7.242 -4.406 1.00 0.00 H new ATOM 0 HG SER A 54 -6.226 -6.441 -2.453 1.00 0.00 H new ATOM 576 N ASN A 55 -2.756 -9.070 -5.339 1.00 0.00 N ATOM 577 CA ASN A 55 -2.132 -9.597 -6.560 1.00 0.00 C ATOM 578 C ASN A 55 -2.620 -8.883 -7.819 1.00 0.00 C ATOM 579 O ASN A 55 -2.286 -9.277 -8.936 1.00 0.00 O ATOM 580 CB ASN A 55 -2.363 -11.105 -6.686 1.00 0.00 C ATOM 581 CG ASN A 55 -1.626 -11.893 -5.617 1.00 0.00 C ATOM 582 OD1 ASN A 55 -0.455 -12.234 -5.778 1.00 0.00 O ATOM 583 ND2 ASN A 55 -2.312 -12.210 -4.530 1.00 0.00 N ATOM 0 H ASN A 55 -2.090 -8.652 -4.689 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.062 -9.407 -6.470 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.431 -11.314 -6.617 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.036 -11.439 -7.671 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.871 -12.755 -3.790 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.282 -11.909 -4.433 1.00 0.00 H new ATOM 590 N SER A 56 -3.406 -7.834 -7.631 1.00 0.00 N ATOM 591 CA SER A 56 -3.878 -7.021 -8.738 1.00 0.00 C ATOM 592 C SER A 56 -2.736 -6.184 -9.296 1.00 0.00 C ATOM 593 O SER A 56 -1.918 -5.648 -8.546 1.00 0.00 O ATOM 594 CB SER A 56 -5.025 -6.114 -8.285 1.00 0.00 C ATOM 595 OG SER A 56 -5.405 -5.206 -9.307 1.00 0.00 O ATOM 0 H SER A 56 -3.732 -7.525 -6.715 1.00 0.00 H new ATOM 0 HA SER A 56 -4.248 -7.682 -9.522 1.00 0.00 H new ATOM 0 HB2 SER A 56 -5.883 -6.724 -8.002 1.00 0.00 H new ATOM 0 HB3 SER A 56 -4.722 -5.558 -7.397 1.00 0.00 H new ATOM 0 HG SER A 56 -6.140 -4.643 -8.987 1.00 0.00 H new ATOM 601 N MET A 57 -2.698 -6.085 -10.620 1.00 0.00 N ATOM 602 CA MET A 57 -1.698 -5.290 -11.325 1.00 0.00 C ATOM 603 C MET A 57 -1.694 -3.864 -10.799 1.00 0.00 C ATOM 604 O MET A 57 -0.644 -3.266 -10.578 1.00 0.00 O ATOM 605 CB MET A 57 -2.000 -5.253 -12.827 1.00 0.00 C ATOM 606 CG MET A 57 -2.705 -6.489 -13.349 1.00 0.00 C ATOM 607 SD MET A 57 -4.337 -6.120 -14.028 1.00 0.00 S ATOM 608 CE MET A 57 -5.241 -5.694 -12.540 1.00 0.00 C ATOM 0 H MET A 57 -3.361 -6.555 -11.237 1.00 0.00 H new ATOM 0 HA MET A 57 -0.725 -5.752 -11.158 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.616 -4.379 -13.041 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.064 -5.125 -13.371 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.091 -6.955 -14.120 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.807 -7.214 -12.541 1.00 0.00 H new ATOM 0 HE1 MET A 57 -6.086 -5.055 -12.798 1.00 0.00 H new ATOM 0 HE2 MET A 57 -5.606 -6.604 -12.063 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.582 -5.163 -11.853 1.00 0.00 H new ATOM 618 N ILE A 58 -2.888 -3.333 -10.591 1.00 0.00 N ATOM 619 CA ILE A 58 -3.043 -1.959 -10.151 1.00 0.00 C ATOM 620 C ILE A 58 -2.798 -1.866 -8.641 1.00 0.00 C ATOM 621 O ILE A 58 -2.308 -0.852 -8.144 1.00 0.00 O ATOM 622 CB ILE A 58 -4.439 -1.395 -10.559 1.00 0.00 C ATOM 623 CG1 ILE A 58 -5.389 -1.250 -9.367 1.00 0.00 C ATOM 624 CG2 ILE A 58 -5.069 -2.278 -11.625 1.00 0.00 C ATOM 625 CD1 ILE A 58 -5.227 0.060 -8.633 1.00 0.00 C ATOM 0 H ILE A 58 -3.766 -3.836 -10.721 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.299 -1.338 -10.649 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.274 -0.395 -10.959 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -6.417 -1.338 -9.717 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.218 -2.072 -8.672 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -6.043 -1.875 -11.902 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -4.424 -2.305 -12.503 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.192 -3.288 -11.235 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -5.929 0.100 -7.800 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -4.208 0.141 -8.254 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -5.427 0.886 -9.315 1.00 0.00 H new ATOM 637 N ALA A 59 -3.118 -2.940 -7.919 1.00 0.00 N ATOM 638 CA ALA A 59 -2.804 -3.023 -6.493 1.00 0.00 C ATOM 639 C ALA A 59 -1.298 -2.895 -6.301 1.00 0.00 C ATOM 640 O ALA A 59 -0.825 -2.264 -5.358 1.00 0.00 O ATOM 641 CB ALA A 59 -3.302 -4.339 -5.913 1.00 0.00 C ATOM 0 H ALA A 59 -3.592 -3.761 -8.296 1.00 0.00 H new ATOM 0 HA ALA A 59 -3.305 -2.210 -5.968 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -3.060 -4.383 -4.851 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -4.382 -4.408 -6.042 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -2.821 -5.170 -6.430 1.00 0.00 H new ATOM 647 N THR A 60 -0.556 -3.496 -7.222 1.00 0.00 N ATOM 648 CA THR A 60 0.893 -3.398 -7.241 1.00 0.00 C ATOM 649 C THR A 60 1.347 -1.965 -7.510 1.00 0.00 C ATOM 650 O THR A 60 2.271 -1.473 -6.864 1.00 0.00 O ATOM 651 CB THR A 60 1.478 -4.344 -8.303 1.00 0.00 C ATOM 652 OG1 THR A 60 1.089 -5.692 -8.006 1.00 0.00 O ATOM 653 CG2 THR A 60 2.993 -4.240 -8.344 1.00 0.00 C ATOM 0 H THR A 60 -0.944 -4.064 -7.975 1.00 0.00 H new ATOM 0 HA THR A 60 1.261 -3.692 -6.258 1.00 0.00 H new ATOM 0 HB THR A 60 1.090 -4.056 -9.280 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.124 -5.793 -8.146 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.384 -4.918 -9.103 1.00 0.00 H new ATOM 0 HG22 THR A 60 3.281 -3.218 -8.588 1.00 0.00 H new ATOM 0 HG23 THR A 60 3.403 -4.510 -7.371 1.00 0.00 H new ATOM 661 N ASP A 61 0.686 -1.304 -8.457 1.00 0.00 N ATOM 662 CA ASP A 61 0.976 0.097 -8.784 1.00 0.00 C ATOM 663 C ASP A 61 0.945 0.957 -7.528 1.00 0.00 C ATOM 664 O ASP A 61 1.859 1.740 -7.265 1.00 0.00 O ATOM 665 CB ASP A 61 -0.052 0.645 -9.779 1.00 0.00 C ATOM 666 CG ASP A 61 0.436 1.903 -10.479 1.00 0.00 C ATOM 667 OD1 ASP A 61 1.381 1.810 -11.293 1.00 0.00 O ATOM 668 OD2 ASP A 61 -0.134 2.985 -10.234 1.00 0.00 O ATOM 0 H ASP A 61 -0.060 -1.716 -9.017 1.00 0.00 H new ATOM 0 HA ASP A 61 1.970 0.133 -9.229 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.276 -0.119 -10.524 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.983 0.862 -9.254 1.00 0.00 H new ATOM 673 N LEU A 62 -0.115 0.785 -6.750 1.00 0.00 N ATOM 674 CA LEU A 62 -0.288 1.508 -5.496 1.00 0.00 C ATOM 675 C LEU A 62 0.814 1.141 -4.507 1.00 0.00 C ATOM 676 O LEU A 62 1.331 1.992 -3.786 1.00 0.00 O ATOM 677 CB LEU A 62 -1.653 1.168 -4.890 1.00 0.00 C ATOM 678 CG LEU A 62 -2.854 1.311 -5.826 1.00 0.00 C ATOM 679 CD1 LEU A 62 -4.133 0.965 -5.085 1.00 0.00 C ATOM 680 CD2 LEU A 62 -2.932 2.717 -6.395 1.00 0.00 C ATOM 0 H LEU A 62 -0.877 0.143 -6.969 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.232 2.577 -5.701 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.621 0.141 -4.525 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.814 1.809 -4.023 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.729 0.618 -6.658 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.983 1.069 -5.759 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -4.079 -0.063 -4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.256 1.639 -4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.794 2.794 -7.058 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.035 3.434 -5.580 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.023 2.933 -6.956 1.00 0.00 H new ATOM 692 N ARG A 63 1.171 -0.135 -4.487 1.00 0.00 N ATOM 693 CA ARG A 63 2.199 -0.628 -3.582 1.00 0.00 C ATOM 694 C ARG A 63 3.567 -0.067 -3.940 1.00 0.00 C ATOM 695 O ARG A 63 4.431 0.070 -3.077 1.00 0.00 O ATOM 696 CB ARG A 63 2.232 -2.152 -3.583 1.00 0.00 C ATOM 697 CG ARG A 63 0.998 -2.766 -2.952 1.00 0.00 C ATOM 698 CD ARG A 63 1.109 -4.273 -2.845 1.00 0.00 C ATOM 699 NE ARG A 63 1.010 -4.936 -4.150 1.00 0.00 N ATOM 700 CZ ARG A 63 0.912 -6.259 -4.314 1.00 0.00 C ATOM 701 NH1 ARG A 63 0.833 -7.057 -3.260 1.00 0.00 N ATOM 702 NH2 ARG A 63 0.879 -6.785 -5.535 1.00 0.00 N ATOM 0 H ARG A 63 0.762 -0.850 -5.089 1.00 0.00 H new ATOM 0 HA ARG A 63 1.948 -0.286 -2.578 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.326 -2.508 -4.609 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.117 -2.492 -3.045 1.00 0.00 H new ATOM 0 HG2 ARG A 63 0.848 -2.342 -1.959 1.00 0.00 H new ATOM 0 HG3 ARG A 63 0.120 -2.508 -3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.060 -4.532 -2.380 1.00 0.00 H new ATOM 0 HD3 ARG A 63 0.322 -4.647 -2.190 1.00 0.00 H new ATOM 0 HE ARG A 63 1.016 -4.350 -4.985 1.00 0.00 H new ATOM 0 HH11 ARG A 63 0.847 -6.663 -2.319 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.758 -8.066 -3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.929 -6.178 -6.353 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.804 -7.795 -5.653 1.00 0.00 H new ATOM 716 N GLN A 64 3.765 0.249 -5.214 1.00 0.00 N ATOM 717 CA GLN A 64 4.990 0.907 -5.641 1.00 0.00 C ATOM 718 C GLN A 64 5.101 2.262 -4.964 1.00 0.00 C ATOM 719 O GLN A 64 6.168 2.640 -4.489 1.00 0.00 O ATOM 720 CB GLN A 64 5.026 1.086 -7.155 1.00 0.00 C ATOM 721 CG GLN A 64 4.887 -0.208 -7.939 1.00 0.00 C ATOM 722 CD GLN A 64 5.009 0.005 -9.434 1.00 0.00 C ATOM 723 OE1 GLN A 64 5.815 0.977 -9.829 1.00 0.00 O flip ATOM 724 NE2 GLN A 64 4.398 -0.711 -10.230 1.00 0.00 N flip ATOM 0 H GLN A 64 3.098 0.062 -5.963 1.00 0.00 H new ATOM 0 HA GLN A 64 5.832 0.277 -5.355 1.00 0.00 H new ATOM 0 HB2 GLN A 64 4.224 1.763 -7.449 1.00 0.00 H new ATOM 0 HB3 GLN A 64 5.965 1.566 -7.431 1.00 0.00 H new ATOM 0 HG2 GLN A 64 5.652 -0.912 -7.612 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.921 -0.662 -7.717 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.786 -1.450 -9.885 1.00 0.00 H new ATOM 0 HE22 GLN A 64 4.505 -0.564 -11.234 1.00 0.00 H new ATOM 733 N LYS A 65 3.982 2.978 -4.902 1.00 0.00 N ATOM 734 CA LYS A 65 3.944 4.266 -4.227 1.00 0.00 C ATOM 735 C LYS A 65 4.274 4.084 -2.756 1.00 0.00 C ATOM 736 O LYS A 65 5.087 4.815 -2.200 1.00 0.00 O ATOM 737 CB LYS A 65 2.573 4.917 -4.371 1.00 0.00 C ATOM 738 CG LYS A 65 2.503 6.355 -3.860 1.00 0.00 C ATOM 739 CD LYS A 65 2.946 7.351 -4.927 1.00 0.00 C ATOM 740 CE LYS A 65 4.450 7.557 -4.934 1.00 0.00 C ATOM 741 NZ LYS A 65 4.944 7.986 -6.271 1.00 0.00 N ATOM 0 H LYS A 65 3.094 2.687 -5.310 1.00 0.00 H new ATOM 0 HA LYS A 65 4.684 4.919 -4.690 1.00 0.00 H new ATOM 0 HB2 LYS A 65 2.286 4.903 -5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 65 1.840 4.316 -3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 65 1.483 6.582 -3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.135 6.460 -2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.625 6.997 -5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.451 8.307 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 65 4.717 8.307 -4.190 1.00 0.00 H new ATOM 0 HE3 LYS A 65 4.945 6.630 -4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 5.575 7.256 -6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 4.137 8.122 -6.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 5.466 8.881 -6.178 1.00 0.00 H new ATOM 755 N VAL A 66 3.640 3.089 -2.144 1.00 0.00 N ATOM 756 CA VAL A 66 3.915 2.714 -0.763 1.00 0.00 C ATOM 757 C VAL A 66 5.412 2.486 -0.552 1.00 0.00 C ATOM 758 O VAL A 66 5.981 2.942 0.439 1.00 0.00 O ATOM 759 CB VAL A 66 3.118 1.448 -0.367 1.00 0.00 C ATOM 760 CG1 VAL A 66 3.527 0.966 1.008 1.00 0.00 C ATOM 761 CG2 VAL A 66 1.624 1.732 -0.400 1.00 0.00 C ATOM 0 H VAL A 66 2.921 2.520 -2.592 1.00 0.00 H new ATOM 0 HA VAL A 66 3.596 3.536 -0.122 1.00 0.00 H new ATOM 0 HB VAL A 66 3.343 0.663 -1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 66 2.954 0.075 1.266 1.00 0.00 H new ATOM 0 HG12 VAL A 66 4.590 0.727 1.008 1.00 0.00 H new ATOM 0 HG13 VAL A 66 3.331 1.749 1.741 1.00 0.00 H new ATOM 0 HG21 VAL A 66 1.076 0.832 -0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 66 1.390 2.533 0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.333 2.035 -1.406 1.00 0.00 H new ATOM 771 N TYR A 67 6.050 1.820 -1.507 1.00 0.00 N ATOM 772 CA TYR A 67 7.480 1.546 -1.429 1.00 0.00 C ATOM 773 C TYR A 67 8.289 2.844 -1.520 1.00 0.00 C ATOM 774 O TYR A 67 9.205 3.074 -0.727 1.00 0.00 O ATOM 775 CB TYR A 67 7.883 0.584 -2.551 1.00 0.00 C ATOM 776 CG TYR A 67 9.316 0.107 -2.480 1.00 0.00 C ATOM 777 CD1 TYR A 67 9.690 -0.906 -1.603 1.00 0.00 C ATOM 778 CD2 TYR A 67 10.293 0.657 -3.300 1.00 0.00 C ATOM 779 CE1 TYR A 67 10.994 -1.353 -1.547 1.00 0.00 C ATOM 780 CE2 TYR A 67 11.600 0.215 -3.247 1.00 0.00 C ATOM 781 CZ TYR A 67 11.944 -0.790 -2.371 1.00 0.00 C ATOM 782 OH TYR A 67 13.242 -1.235 -2.320 1.00 0.00 O ATOM 0 H TYR A 67 5.598 1.459 -2.347 1.00 0.00 H new ATOM 0 HA TYR A 67 7.696 1.082 -0.466 1.00 0.00 H new ATOM 0 HB2 TYR A 67 7.223 -0.283 -2.525 1.00 0.00 H new ATOM 0 HB3 TYR A 67 7.724 1.077 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 67 8.948 -1.350 -0.956 1.00 0.00 H new ATOM 0 HD2 TYR A 67 10.026 1.443 -3.990 1.00 0.00 H new ATOM 0 HE1 TYR A 67 11.269 -2.140 -0.861 1.00 0.00 H new ATOM 0 HE2 TYR A 67 12.348 0.655 -3.889 1.00 0.00 H new ATOM 0 HH TYR A 67 13.269 -2.118 -1.896 1.00 0.00 H new ATOM 792 N GLU A 68 7.946 3.688 -2.489 1.00 0.00 N ATOM 793 CA GLU A 68 8.634 4.963 -2.682 1.00 0.00 C ATOM 794 C GLU A 68 8.437 5.894 -1.487 1.00 0.00 C ATOM 795 O GLU A 68 9.370 6.568 -1.056 1.00 0.00 O ATOM 796 CB GLU A 68 8.128 5.641 -3.950 1.00 0.00 C ATOM 797 CG GLU A 68 8.197 4.747 -5.173 1.00 0.00 C ATOM 798 CD GLU A 68 7.770 5.457 -6.436 1.00 0.00 C ATOM 799 OE1 GLU A 68 6.553 5.540 -6.693 1.00 0.00 O ATOM 800 OE2 GLU A 68 8.654 5.948 -7.172 1.00 0.00 O ATOM 0 H GLU A 68 7.194 3.512 -3.155 1.00 0.00 H new ATOM 0 HA GLU A 68 9.700 4.755 -2.776 1.00 0.00 H new ATOM 0 HB2 GLU A 68 7.096 5.959 -3.798 1.00 0.00 H new ATOM 0 HB3 GLU A 68 8.715 6.541 -4.132 1.00 0.00 H new ATOM 0 HG2 GLU A 68 9.216 4.380 -5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 68 7.561 3.875 -5.018 1.00 0.00 H new ATOM 807 N LEU A 69 7.224 5.919 -0.954 1.00 0.00 N ATOM 808 CA LEU A 69 6.889 6.801 0.156 1.00 0.00 C ATOM 809 C LEU A 69 7.678 6.436 1.413 1.00 0.00 C ATOM 810 O LEU A 69 8.003 7.307 2.225 1.00 0.00 O ATOM 811 CB LEU A 69 5.388 6.750 0.431 1.00 0.00 C ATOM 812 CG LEU A 69 4.503 7.338 -0.672 1.00 0.00 C ATOM 813 CD1 LEU A 69 3.042 7.249 -0.281 1.00 0.00 C ATOM 814 CD2 LEU A 69 4.866 8.787 -0.946 1.00 0.00 C ATOM 0 H LEU A 69 6.451 5.335 -1.274 1.00 0.00 H new ATOM 0 HA LEU A 69 7.164 7.818 -0.123 1.00 0.00 H new ATOM 0 HB2 LEU A 69 5.099 5.711 0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 69 5.187 7.284 1.360 1.00 0.00 H new ATOM 0 HG LEU A 69 4.671 6.757 -1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 69 2.426 7.671 -1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 69 2.770 6.205 -0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 69 2.877 7.807 0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 69 4.223 9.181 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 69 4.729 9.374 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 69 5.907 8.847 -1.264 1.00 0.00 H new ATOM 826 N MET A 70 8.000 5.153 1.564 1.00 0.00 N ATOM 827 CA MET A 70 8.817 4.698 2.689 1.00 0.00 C ATOM 828 C MET A 70 10.161 5.411 2.683 1.00 0.00 C ATOM 829 O MET A 70 10.605 5.949 3.699 1.00 0.00 O ATOM 830 CB MET A 70 9.081 3.191 2.615 1.00 0.00 C ATOM 831 CG MET A 70 7.842 2.322 2.679 1.00 0.00 C ATOM 832 SD MET A 70 8.245 0.568 2.589 1.00 0.00 S ATOM 833 CE MET A 70 6.614 -0.130 2.386 1.00 0.00 C ATOM 0 H MET A 70 7.710 4.413 0.925 1.00 0.00 H new ATOM 0 HA MET A 70 8.265 4.925 3.601 1.00 0.00 H new ATOM 0 HB2 MET A 70 9.611 2.975 1.687 1.00 0.00 H new ATOM 0 HB3 MET A 70 9.745 2.913 3.434 1.00 0.00 H new ATOM 0 HG2 MET A 70 7.305 2.524 3.606 1.00 0.00 H new ATOM 0 HG3 MET A 70 7.173 2.583 1.859 1.00 0.00 H new ATOM 0 HE1 MET A 70 6.280 -0.557 3.332 1.00 0.00 H new ATOM 0 HE2 MET A 70 5.920 0.651 2.075 1.00 0.00 H new ATOM 0 HE3 MET A 70 6.645 -0.911 1.626 1.00 0.00 H new ATOM 843 N GLN A 71 10.794 5.422 1.519 1.00 0.00 N ATOM 844 CA GLN A 71 12.120 5.997 1.371 1.00 0.00 C ATOM 845 C GLN A 71 12.062 7.515 1.208 1.00 0.00 C ATOM 846 O GLN A 71 13.067 8.197 1.402 1.00 0.00 O ATOM 847 CB GLN A 71 12.847 5.348 0.193 1.00 0.00 C ATOM 848 CG GLN A 71 11.960 5.128 -1.018 1.00 0.00 C ATOM 849 CD GLN A 71 12.702 4.547 -2.200 1.00 0.00 C ATOM 850 OE1 GLN A 71 12.005 3.771 -3.011 1.00 0.00 O flip ATOM 851 NE2 GLN A 71 13.893 4.794 -2.381 1.00 0.00 N flip ATOM 0 H GLN A 71 10.406 5.036 0.658 1.00 0.00 H new ATOM 0 HA GLN A 71 12.679 5.793 2.284 1.00 0.00 H new ATOM 0 HB2 GLN A 71 13.691 5.976 -0.094 1.00 0.00 H new ATOM 0 HB3 GLN A 71 13.257 4.390 0.512 1.00 0.00 H new ATOM 0 HG2 GLN A 71 11.143 4.460 -0.746 1.00 0.00 H new ATOM 0 HG3 GLN A 71 11.511 6.078 -1.310 1.00 0.00 H new ATOM 0 HE21 GLN A 71 14.393 5.399 -1.729 1.00 0.00 H new ATOM 0 HE22 GLN A 71 14.381 4.394 -3.183 1.00 0.00 H new ATOM 860 N GLU A 72 10.893 8.043 0.851 1.00 0.00 N ATOM 861 CA GLU A 72 10.703 9.492 0.830 1.00 0.00 C ATOM 862 C GLU A 72 10.715 10.030 2.251 1.00 0.00 C ATOM 863 O GLU A 72 11.159 11.149 2.503 1.00 0.00 O ATOM 864 CB GLU A 72 9.389 9.894 0.153 1.00 0.00 C ATOM 865 CG GLU A 72 9.367 9.660 -1.346 1.00 0.00 C ATOM 866 CD GLU A 72 8.216 10.369 -2.035 1.00 0.00 C ATOM 867 OE1 GLU A 72 8.141 11.616 -1.952 1.00 0.00 O ATOM 868 OE2 GLU A 72 7.382 9.689 -2.661 1.00 0.00 O ATOM 0 H GLU A 72 10.075 7.499 0.576 1.00 0.00 H new ATOM 0 HA GLU A 72 11.523 9.919 0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 72 8.572 9.335 0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 72 9.201 10.950 0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 72 10.308 10.002 -1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 72 9.298 8.590 -1.541 1.00 0.00 H new ATOM 875 N GLY A 73 10.213 9.222 3.175 1.00 0.00 N ATOM 876 CA GLY A 73 10.197 9.616 4.562 1.00 0.00 C ATOM 877 C GLY A 73 8.806 9.968 5.023 1.00 0.00 C ATOM 878 O GLY A 73 8.631 10.750 5.954 1.00 0.00 O ATOM 0 H GLY A 73 9.817 8.301 2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 73 10.590 8.805 5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 73 10.856 10.472 4.705 1.00 0.00 H new ATOM 882 N LYS A 74 7.809 9.393 4.362 1.00 0.00 N ATOM 883 CA LYS A 74 6.422 9.650 4.712 1.00 0.00 C ATOM 884 C LYS A 74 6.082 8.933 6.010 1.00 0.00 C ATOM 885 O LYS A 74 6.734 7.958 6.385 1.00 0.00 O ATOM 886 CB LYS A 74 5.491 9.158 3.607 1.00 0.00 C ATOM 887 CG LYS A 74 5.924 9.566 2.209 1.00 0.00 C ATOM 888 CD LYS A 74 5.595 11.012 1.920 1.00 0.00 C ATOM 889 CE LYS A 74 6.388 11.544 0.746 1.00 0.00 C ATOM 890 NZ LYS A 74 6.237 13.013 0.606 1.00 0.00 N ATOM 0 H LYS A 74 7.937 8.747 3.583 1.00 0.00 H new ATOM 0 HA LYS A 74 6.288 10.725 4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 74 5.430 8.071 3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 74 4.488 9.542 3.793 1.00 0.00 H new ATOM 0 HG2 LYS A 74 6.997 9.409 2.100 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.432 8.928 1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 74 4.529 11.108 1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 74 5.803 11.616 2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 74 7.442 11.297 0.876 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.056 11.055 -0.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 6.794 13.343 -0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 5.234 13.246 0.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 6.577 13.481 1.470 1.00 0.00 H new ATOM 904 N SER A 75 5.061 9.415 6.684 1.00 0.00 N ATOM 905 CA SER A 75 4.576 8.788 7.903 1.00 0.00 C ATOM 906 C SER A 75 3.567 7.713 7.527 1.00 0.00 C ATOM 907 O SER A 75 3.082 7.708 6.402 1.00 0.00 O ATOM 908 CB SER A 75 3.934 9.835 8.811 1.00 0.00 C ATOM 909 OG SER A 75 4.791 10.951 8.992 1.00 0.00 O ATOM 0 H SER A 75 4.543 10.249 6.408 1.00 0.00 H new ATOM 0 HA SER A 75 5.405 8.334 8.446 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.989 10.165 8.379 1.00 0.00 H new ATOM 0 HB3 SER A 75 3.704 9.389 9.779 1.00 0.00 H new ATOM 0 HG SER A 75 4.355 11.607 9.576 1.00 0.00 H new ATOM 915 N LYS A 76 3.255 6.811 8.447 1.00 0.00 N ATOM 916 CA LYS A 76 2.334 5.710 8.156 1.00 0.00 C ATOM 917 C LYS A 76 1.035 6.211 7.528 1.00 0.00 C ATOM 918 O LYS A 76 0.678 5.806 6.420 1.00 0.00 O ATOM 919 CB LYS A 76 2.042 4.901 9.418 1.00 0.00 C ATOM 920 CG LYS A 76 2.969 3.707 9.620 1.00 0.00 C ATOM 921 CD LYS A 76 4.436 4.101 9.764 1.00 0.00 C ATOM 922 CE LYS A 76 5.166 4.098 8.429 1.00 0.00 C ATOM 923 NZ LYS A 76 6.615 4.395 8.585 1.00 0.00 N ATOM 0 H LYS A 76 3.622 6.815 9.399 1.00 0.00 H new ATOM 0 HA LYS A 76 2.822 5.060 7.430 1.00 0.00 H new ATOM 0 HB2 LYS A 76 2.120 5.558 10.284 1.00 0.00 H new ATOM 0 HB3 LYS A 76 1.012 4.546 9.379 1.00 0.00 H new ATOM 0 HG2 LYS A 76 2.658 3.160 10.510 1.00 0.00 H new ATOM 0 HG3 LYS A 76 2.864 3.027 8.775 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.502 5.094 10.210 1.00 0.00 H new ATOM 0 HD3 LYS A 76 4.930 3.411 10.448 1.00 0.00 H new ATOM 0 HE2 LYS A 76 5.045 3.126 7.952 1.00 0.00 H new ATOM 0 HE3 LYS A 76 4.714 4.837 7.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.137 4.016 7.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 6.755 5.424 8.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 6.968 3.953 9.458 1.00 0.00 H new ATOM 937 N LYS A 77 0.343 7.101 8.223 1.00 0.00 N ATOM 938 CA LYS A 77 -0.890 7.682 7.698 1.00 0.00 C ATOM 939 C LYS A 77 -0.590 8.576 6.509 1.00 0.00 C ATOM 940 O LYS A 77 -1.393 8.695 5.596 1.00 0.00 O ATOM 941 CB LYS A 77 -1.614 8.480 8.775 1.00 0.00 C ATOM 942 CG LYS A 77 -1.728 7.734 10.084 1.00 0.00 C ATOM 943 CD LYS A 77 -2.356 6.362 9.895 1.00 0.00 C ATOM 944 CE LYS A 77 -2.580 5.663 11.224 1.00 0.00 C ATOM 945 NZ LYS A 77 -3.615 6.344 12.044 1.00 0.00 N ATOM 0 H LYS A 77 0.610 7.438 9.148 1.00 0.00 H new ATOM 0 HA LYS A 77 -1.537 6.866 7.375 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -1.085 9.418 8.942 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -2.612 8.736 8.421 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -0.738 7.624 10.528 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -2.328 8.316 10.784 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -3.307 6.465 9.373 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.711 5.749 9.265 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -2.881 4.631 11.044 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -1.642 5.630 11.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -3.896 5.726 12.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -3.229 7.233 12.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -4.446 6.550 11.453 1.00 0.00 H new ATOM 959 N GLU A 78 0.571 9.203 6.534 1.00 0.00 N ATOM 960 CA GLU A 78 1.004 10.053 5.429 1.00 0.00 C ATOM 961 C GLU A 78 1.133 9.252 4.130 1.00 0.00 C ATOM 962 O GLU A 78 0.811 9.760 3.062 1.00 0.00 O ATOM 963 CB GLU A 78 2.327 10.748 5.769 1.00 0.00 C ATOM 964 CG GLU A 78 2.902 11.602 4.645 1.00 0.00 C ATOM 965 CD GLU A 78 2.031 12.790 4.283 1.00 0.00 C ATOM 966 OE1 GLU A 78 1.510 13.451 5.205 1.00 0.00 O ATOM 967 OE2 GLU A 78 1.834 13.049 3.077 1.00 0.00 O ATOM 0 H GLU A 78 1.235 9.143 7.306 1.00 0.00 H new ATOM 0 HA GLU A 78 0.241 10.817 5.276 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.177 11.378 6.646 1.00 0.00 H new ATOM 0 HB3 GLU A 78 3.061 9.990 6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 78 3.888 11.961 4.940 1.00 0.00 H new ATOM 0 HG3 GLU A 78 3.040 10.980 3.761 1.00 0.00 H new ATOM 974 N ILE A 79 1.597 8.002 4.215 1.00 0.00 N ATOM 975 CA ILE A 79 1.665 7.150 3.031 1.00 0.00 C ATOM 976 C ILE A 79 0.265 6.931 2.454 1.00 0.00 C ATOM 977 O ILE A 79 0.023 7.194 1.278 1.00 0.00 O ATOM 978 CB ILE A 79 2.326 5.767 3.307 1.00 0.00 C ATOM 979 CG1 ILE A 79 3.851 5.848 3.205 1.00 0.00 C ATOM 980 CG2 ILE A 79 1.816 4.723 2.322 1.00 0.00 C ATOM 981 CD1 ILE A 79 4.577 5.908 4.531 1.00 0.00 C ATOM 0 H ILE A 79 1.925 7.566 5.077 1.00 0.00 H new ATOM 0 HA ILE A 79 2.296 7.675 2.314 1.00 0.00 H new ATOM 0 HB ILE A 79 2.056 5.476 4.322 1.00 0.00 H new ATOM 0 HG12 ILE A 79 4.210 4.981 2.650 1.00 0.00 H new ATOM 0 HG13 ILE A 79 4.115 6.731 2.623 1.00 0.00 H new ATOM 0 HG21 ILE A 79 2.289 3.764 2.531 1.00 0.00 H new ATOM 0 HG22 ILE A 79 0.735 4.624 2.424 1.00 0.00 H new ATOM 0 HG23 ILE A 79 2.058 5.033 1.305 1.00 0.00 H new ATOM 0 HD11 ILE A 79 5.651 5.963 4.355 1.00 0.00 H new ATOM 0 HD12 ILE A 79 4.254 6.790 5.083 1.00 0.00 H new ATOM 0 HD13 ILE A 79 4.350 5.014 5.111 1.00 0.00 H new ATOM 993 N VAL A 80 -0.662 6.485 3.296 1.00 0.00 N ATOM 994 CA VAL A 80 -2.020 6.196 2.848 1.00 0.00 C ATOM 995 C VAL A 80 -2.759 7.482 2.468 1.00 0.00 C ATOM 996 O VAL A 80 -3.561 7.496 1.534 1.00 0.00 O ATOM 997 CB VAL A 80 -2.820 5.382 3.898 1.00 0.00 C ATOM 998 CG1 VAL A 80 -2.700 5.983 5.285 1.00 0.00 C ATOM 999 CG2 VAL A 80 -4.274 5.281 3.496 1.00 0.00 C ATOM 0 H VAL A 80 -0.499 6.316 4.289 1.00 0.00 H new ATOM 0 HA VAL A 80 -1.938 5.574 1.956 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.390 4.381 3.931 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -3.274 5.384 5.992 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.653 5.995 5.587 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -3.087 7.002 5.275 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -4.819 4.706 4.245 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.702 6.281 3.423 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -4.351 4.783 2.530 1.00 0.00 H new ATOM 1009 N ASP A 81 -2.465 8.561 3.176 1.00 0.00 N ATOM 1010 CA ASP A 81 -3.032 9.865 2.857 1.00 0.00 C ATOM 1011 C ASP A 81 -2.476 10.369 1.533 1.00 0.00 C ATOM 1012 O ASP A 81 -3.166 11.038 0.769 1.00 0.00 O ATOM 1013 CB ASP A 81 -2.734 10.866 3.971 1.00 0.00 C ATOM 1014 CG ASP A 81 -3.250 12.258 3.675 1.00 0.00 C ATOM 1015 OD1 ASP A 81 -4.479 12.467 3.748 1.00 0.00 O ATOM 1016 OD2 ASP A 81 -2.435 13.143 3.336 1.00 0.00 O ATOM 0 H ASP A 81 -1.835 8.561 3.978 1.00 0.00 H new ATOM 0 HA ASP A 81 -4.113 9.760 2.768 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -3.180 10.510 4.900 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -1.657 10.911 4.132 1.00 0.00 H new ATOM 1021 N TYR A 82 -1.225 10.028 1.260 1.00 0.00 N ATOM 1022 CA TYR A 82 -0.613 10.327 -0.026 1.00 0.00 C ATOM 1023 C TYR A 82 -1.368 9.577 -1.105 1.00 0.00 C ATOM 1024 O TYR A 82 -1.684 10.120 -2.167 1.00 0.00 O ATOM 1025 CB TYR A 82 0.854 9.893 -0.055 1.00 0.00 C ATOM 1026 CG TYR A 82 1.649 10.532 -1.172 1.00 0.00 C ATOM 1027 CD1 TYR A 82 1.695 9.956 -2.436 1.00 0.00 C ATOM 1028 CD2 TYR A 82 2.351 11.711 -0.963 1.00 0.00 C ATOM 1029 CE1 TYR A 82 2.416 10.539 -3.460 1.00 0.00 C ATOM 1030 CE2 TYR A 82 3.074 12.302 -1.983 1.00 0.00 C ATOM 1031 CZ TYR A 82 3.104 11.710 -3.229 1.00 0.00 C ATOM 1032 OH TYR A 82 3.816 12.294 -4.248 1.00 0.00 O ATOM 0 H TYR A 82 -0.612 9.542 1.915 1.00 0.00 H new ATOM 0 HA TYR A 82 -0.657 11.403 -0.193 1.00 0.00 H new ATOM 0 HB2 TYR A 82 1.318 10.143 0.899 1.00 0.00 H new ATOM 0 HB3 TYR A 82 0.902 8.809 -0.159 1.00 0.00 H new ATOM 0 HD1 TYR A 82 1.158 9.037 -2.621 1.00 0.00 H new ATOM 0 HD2 TYR A 82 2.332 12.174 0.012 1.00 0.00 H new ATOM 0 HE1 TYR A 82 2.440 10.079 -4.437 1.00 0.00 H new ATOM 0 HE2 TYR A 82 3.612 13.221 -1.805 1.00 0.00 H new ATOM 0 HH TYR A 82 4.242 13.114 -3.921 1.00 0.00 H new ATOM 1042 N MET A 83 -1.648 8.318 -0.802 1.00 0.00 N ATOM 1043 CA MET A 83 -2.395 7.448 -1.687 1.00 0.00 C ATOM 1044 C MET A 83 -3.758 8.038 -1.984 1.00 0.00 C ATOM 1045 O MET A 83 -4.124 8.198 -3.132 1.00 0.00 O ATOM 1046 CB MET A 83 -2.566 6.067 -1.059 1.00 0.00 C ATOM 1047 CG MET A 83 -1.257 5.383 -0.725 1.00 0.00 C ATOM 1048 SD MET A 83 -0.236 5.089 -2.180 1.00 0.00 S ATOM 1049 CE MET A 83 -1.359 4.124 -3.183 1.00 0.00 C ATOM 0 H MET A 83 -1.360 7.873 0.069 1.00 0.00 H new ATOM 0 HA MET A 83 -1.836 7.352 -2.618 1.00 0.00 H new ATOM 0 HB2 MET A 83 -3.158 6.162 -0.149 1.00 0.00 H new ATOM 0 HB3 MET A 83 -3.132 5.434 -1.743 1.00 0.00 H new ATOM 0 HG2 MET A 83 -0.702 5.996 -0.015 1.00 0.00 H new ATOM 0 HG3 MET A 83 -1.463 4.433 -0.233 1.00 0.00 H new ATOM 0 HE1 MET A 83 -0.789 3.516 -3.886 1.00 0.00 H new ATOM 0 HE2 MET A 83 -1.954 3.474 -2.541 1.00 0.00 H new ATOM 0 HE3 MET A 83 -2.020 4.792 -3.735 1.00 0.00 H new ATOM 1059 N VAL A 84 -4.508 8.364 -0.945 1.00 0.00 N ATOM 1060 CA VAL A 84 -5.849 8.917 -1.134 1.00 0.00 C ATOM 1061 C VAL A 84 -5.807 10.284 -1.812 1.00 0.00 C ATOM 1062 O VAL A 84 -6.745 10.667 -2.507 1.00 0.00 O ATOM 1063 CB VAL A 84 -6.659 9.008 0.179 1.00 0.00 C ATOM 1064 CG1 VAL A 84 -6.879 7.625 0.748 1.00 0.00 C ATOM 1065 CG2 VAL A 84 -5.973 9.884 1.211 1.00 0.00 C ATOM 0 H VAL A 84 -4.221 8.259 0.028 1.00 0.00 H new ATOM 0 HA VAL A 84 -6.363 8.212 -1.788 1.00 0.00 H new ATOM 0 HB VAL A 84 -7.619 9.466 -0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -7.451 7.699 1.673 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -7.430 7.019 0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -5.915 7.158 0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -6.577 9.920 2.118 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.992 9.471 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.856 10.892 0.813 1.00 0.00 H new ATOM 1075 N ALA A 85 -4.727 11.019 -1.601 1.00 0.00 N ATOM 1076 CA ALA A 85 -4.566 12.327 -2.217 1.00 0.00 C ATOM 1077 C ALA A 85 -4.292 12.210 -3.719 1.00 0.00 C ATOM 1078 O ALA A 85 -4.963 12.842 -4.528 1.00 0.00 O ATOM 1079 CB ALA A 85 -3.445 13.089 -1.526 1.00 0.00 C ATOM 0 H ALA A 85 -3.948 10.732 -1.008 1.00 0.00 H new ATOM 0 HA ALA A 85 -5.499 12.877 -2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -3.329 14.068 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -3.688 13.216 -0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -2.514 12.530 -1.620 1.00 0.00 H new ATOM 1085 N ARG A 86 -3.311 11.395 -4.091 1.00 0.00 N ATOM 1086 CA ARG A 86 -2.889 11.293 -5.493 1.00 0.00 C ATOM 1087 C ARG A 86 -3.635 10.182 -6.233 1.00 0.00 C ATOM 1088 O ARG A 86 -4.002 10.334 -7.398 1.00 0.00 O ATOM 1089 CB ARG A 86 -1.376 11.051 -5.582 1.00 0.00 C ATOM 1090 CG ARG A 86 -0.522 12.290 -5.353 1.00 0.00 C ATOM 1091 CD ARG A 86 -0.562 12.726 -3.900 1.00 0.00 C ATOM 1092 NE ARG A 86 0.251 13.915 -3.646 1.00 0.00 N ATOM 1093 CZ ARG A 86 -0.246 15.138 -3.472 1.00 0.00 C ATOM 1094 NH1 ARG A 86 -1.541 15.373 -3.654 1.00 0.00 N ATOM 1095 NH2 ARG A 86 0.561 16.134 -3.142 1.00 0.00 N ATOM 0 H ARG A 86 -2.792 10.796 -3.449 1.00 0.00 H new ATOM 0 HA ARG A 86 -3.134 12.240 -5.974 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -1.099 10.294 -4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -1.144 10.642 -6.565 1.00 0.00 H new ATOM 0 HG2 ARG A 86 0.508 12.084 -5.645 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -0.877 13.101 -5.988 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -1.594 12.928 -3.614 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -0.211 11.909 -3.270 1.00 0.00 H new ATOM 0 HE ARG A 86 1.263 13.800 -3.599 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -2.163 14.613 -3.929 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -1.913 16.313 -3.518 1.00 0.00 H new ATOM 0 HH21 ARG A 86 1.559 15.963 -3.022 1.00 0.00 H new ATOM 0 HH22 ARG A 86 0.184 17.072 -3.008 1.00 0.00 H new ATOM 1109 N TYR A 87 -3.864 9.074 -5.547 1.00 0.00 N ATOM 1110 CA TYR A 87 -4.508 7.900 -6.133 1.00 0.00 C ATOM 1111 C TYR A 87 -5.921 7.733 -5.589 1.00 0.00 C ATOM 1112 O TYR A 87 -6.442 6.621 -5.525 1.00 0.00 O ATOM 1113 CB TYR A 87 -3.700 6.640 -5.813 1.00 0.00 C ATOM 1114 CG TYR A 87 -2.334 6.578 -6.458 1.00 0.00 C ATOM 1115 CD1 TYR A 87 -1.234 7.190 -5.869 1.00 0.00 C ATOM 1116 CD2 TYR A 87 -2.141 5.883 -7.644 1.00 0.00 C ATOM 1117 CE1 TYR A 87 0.019 7.113 -6.447 1.00 0.00 C ATOM 1118 CE2 TYR A 87 -0.892 5.805 -8.229 1.00 0.00 C ATOM 1119 CZ TYR A 87 0.185 6.420 -7.627 1.00 0.00 C ATOM 1120 OH TYR A 87 1.436 6.333 -8.197 1.00 0.00 O ATOM 0 H TYR A 87 -3.610 8.959 -4.566 1.00 0.00 H new ATOM 0 HA TYR A 87 -4.554 8.045 -7.212 1.00 0.00 H new ATOM 0 HB2 TYR A 87 -3.579 6.569 -4.732 1.00 0.00 H new ATOM 0 HB3 TYR A 87 -4.274 5.768 -6.128 1.00 0.00 H new ATOM 0 HD1 TYR A 87 -1.360 7.734 -4.945 1.00 0.00 H new ATOM 0 HD2 TYR A 87 -2.981 5.395 -8.117 1.00 0.00 H new ATOM 0 HE1 TYR A 87 0.864 7.593 -5.976 1.00 0.00 H new ATOM 0 HE2 TYR A 87 -0.760 5.264 -9.154 1.00 0.00 H new ATOM 0 HH TYR A 87 1.383 5.810 -9.024 1.00 0.00 H new ATOM 1130 N GLY A 88 -6.544 8.842 -5.212 1.00 0.00 N ATOM 1131 CA GLY A 88 -7.844 8.791 -4.567 1.00 0.00 C ATOM 1132 C GLY A 88 -8.950 8.266 -5.463 1.00 0.00 C ATOM 1133 O GLY A 88 -10.010 7.871 -4.978 1.00 0.00 O ATOM 0 H GLY A 88 -6.170 9.782 -5.342 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -7.776 8.159 -3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -8.110 9.791 -4.225 1.00 0.00 H new ATOM 1137 N ASN A 89 -8.715 8.258 -6.768 1.00 0.00 N ATOM 1138 CA ASN A 89 -9.682 7.697 -7.703 1.00 0.00 C ATOM 1139 C ASN A 89 -9.667 6.175 -7.640 1.00 0.00 C ATOM 1140 O ASN A 89 -10.555 5.508 -8.173 1.00 0.00 O ATOM 1141 CB ASN A 89 -9.400 8.160 -9.137 1.00 0.00 C ATOM 1142 CG ASN A 89 -9.609 9.651 -9.333 1.00 0.00 C ATOM 1143 OD1 ASN A 89 -10.402 10.283 -8.630 1.00 0.00 O ATOM 1144 ND2 ASN A 89 -8.915 10.225 -10.303 1.00 0.00 N ATOM 0 H ASN A 89 -7.870 8.630 -7.201 1.00 0.00 H new ATOM 0 HA ASN A 89 -10.669 8.056 -7.412 1.00 0.00 H new ATOM 0 HB2 ASN A 89 -8.373 7.905 -9.399 1.00 0.00 H new ATOM 0 HB3 ASN A 89 -10.049 7.615 -9.823 1.00 0.00 H new ATOM 0 HD21 ASN A 89 -9.027 11.222 -10.489 1.00 0.00 H new ATOM 0 HD22 ASN A 89 -8.268 9.671 -10.864 1.00 0.00 H new ATOM 1151 N PHE A 90 -8.661 5.635 -6.970 1.00 0.00 N ATOM 1152 CA PHE A 90 -8.504 4.192 -6.854 1.00 0.00 C ATOM 1153 C PHE A 90 -8.549 3.746 -5.395 1.00 0.00 C ATOM 1154 O PHE A 90 -9.173 2.741 -5.065 1.00 0.00 O ATOM 1155 CB PHE A 90 -7.178 3.739 -7.476 1.00 0.00 C ATOM 1156 CG PHE A 90 -7.021 4.097 -8.926 1.00 0.00 C ATOM 1157 CD1 PHE A 90 -7.633 3.341 -9.911 1.00 0.00 C ATOM 1158 CD2 PHE A 90 -6.253 5.187 -9.302 1.00 0.00 C ATOM 1159 CE1 PHE A 90 -7.483 3.665 -11.245 1.00 0.00 C ATOM 1160 CE2 PHE A 90 -6.099 5.517 -10.634 1.00 0.00 C ATOM 1161 CZ PHE A 90 -6.715 4.754 -11.607 1.00 0.00 C ATOM 0 H PHE A 90 -7.938 6.176 -6.496 1.00 0.00 H new ATOM 0 HA PHE A 90 -9.334 3.732 -7.391 1.00 0.00 H new ATOM 0 HB2 PHE A 90 -6.356 4.182 -6.913 1.00 0.00 H new ATOM 0 HB3 PHE A 90 -7.091 2.658 -7.369 1.00 0.00 H new ATOM 0 HD1 PHE A 90 -8.235 2.488 -9.633 1.00 0.00 H new ATOM 0 HD2 PHE A 90 -5.769 5.786 -8.544 1.00 0.00 H new ATOM 0 HE1 PHE A 90 -7.966 3.067 -12.004 1.00 0.00 H new ATOM 0 HE2 PHE A 90 -5.498 6.370 -10.914 1.00 0.00 H new ATOM 0 HZ PHE A 90 -6.596 5.009 -12.650 1.00 0.00 H new ATOM 1171 N VAL A 91 -7.887 4.500 -4.526 1.00 0.00 N ATOM 1172 CA VAL A 91 -7.710 4.089 -3.138 1.00 0.00 C ATOM 1173 C VAL A 91 -8.692 4.817 -2.215 1.00 0.00 C ATOM 1174 O VAL A 91 -9.395 5.735 -2.641 1.00 0.00 O ATOM 1175 CB VAL A 91 -6.257 4.356 -2.662 1.00 0.00 C ATOM 1176 CG1 VAL A 91 -5.282 4.293 -3.828 1.00 0.00 C ATOM 1177 CG2 VAL A 91 -6.144 5.695 -1.960 1.00 0.00 C ATOM 0 H VAL A 91 -7.464 5.399 -4.757 1.00 0.00 H new ATOM 0 HA VAL A 91 -7.910 3.019 -3.089 1.00 0.00 H new ATOM 0 HB VAL A 91 -5.999 3.573 -1.949 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -4.271 4.484 -3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 91 -5.324 3.304 -4.285 1.00 0.00 H new ATOM 0 HG13 VAL A 91 -5.551 5.046 -4.568 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -5.114 5.852 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -6.436 6.491 -2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -6.801 5.706 -1.090 1.00 0.00 H new ATOM 1187 N THR A 92 -8.745 4.396 -0.954 1.00 0.00 N ATOM 1188 CA THR A 92 -9.571 5.060 0.046 1.00 0.00 C ATOM 1189 C THR A 92 -8.968 4.900 1.444 1.00 0.00 C ATOM 1190 O THR A 92 -8.460 3.835 1.790 1.00 0.00 O ATOM 1191 CB THR A 92 -11.005 4.485 0.040 1.00 0.00 C ATOM 1192 OG1 THR A 92 -11.622 4.699 -1.239 1.00 0.00 O ATOM 1193 CG2 THR A 92 -11.859 5.114 1.132 1.00 0.00 C ATOM 0 H THR A 92 -8.223 3.594 -0.601 1.00 0.00 H new ATOM 0 HA THR A 92 -9.608 6.119 -0.207 1.00 0.00 H new ATOM 0 HB THR A 92 -10.933 3.415 0.234 1.00 0.00 H new ATOM 0 HG1 THR A 92 -12.529 4.329 -1.231 1.00 0.00 H new ATOM 0 HG21 THR A 92 -12.862 4.688 1.101 1.00 0.00 H new ATOM 0 HG22 THR A 92 -11.410 4.914 2.105 1.00 0.00 H new ATOM 0 HG23 THR A 92 -11.917 6.191 0.973 1.00 0.00 H new ATOM 1201 N TYR A 93 -9.008 5.960 2.243 1.00 0.00 N ATOM 1202 CA TYR A 93 -8.516 5.886 3.607 1.00 0.00 C ATOM 1203 C TYR A 93 -9.682 5.631 4.551 1.00 0.00 C ATOM 1204 O TYR A 93 -10.451 6.536 4.876 1.00 0.00 O ATOM 1205 CB TYR A 93 -7.783 7.186 3.969 1.00 0.00 C ATOM 1206 CG TYR A 93 -7.384 7.308 5.425 1.00 0.00 C ATOM 1207 CD1 TYR A 93 -6.347 6.549 5.953 1.00 0.00 C ATOM 1208 CD2 TYR A 93 -8.038 8.197 6.267 1.00 0.00 C ATOM 1209 CE1 TYR A 93 -5.975 6.672 7.278 1.00 0.00 C ATOM 1210 CE2 TYR A 93 -7.672 8.323 7.592 1.00 0.00 C ATOM 1211 CZ TYR A 93 -6.640 7.560 8.092 1.00 0.00 C ATOM 1212 OH TYR A 93 -6.272 7.687 9.413 1.00 0.00 O ATOM 0 H TYR A 93 -9.373 6.872 1.970 1.00 0.00 H new ATOM 0 HA TYR A 93 -7.808 5.063 3.701 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -6.887 7.264 3.354 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -8.422 8.030 3.710 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -5.823 5.851 5.317 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -8.846 8.800 5.879 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -5.167 6.074 7.673 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -8.193 9.017 8.234 1.00 0.00 H new ATOM 0 HH TYR A 93 -6.840 8.357 9.848 1.00 0.00 H new ATOM 1222 N ASP A 94 -9.801 4.384 4.973 1.00 0.00 N ATOM 1223 CA ASP A 94 -10.874 3.952 5.853 1.00 0.00 C ATOM 1224 C ASP A 94 -10.500 2.636 6.503 1.00 0.00 C ATOM 1225 O ASP A 94 -9.640 1.915 5.992 1.00 0.00 O ATOM 1226 CB ASP A 94 -12.175 3.756 5.071 1.00 0.00 C ATOM 1227 CG ASP A 94 -13.197 4.843 5.321 1.00 0.00 C ATOM 1228 OD1 ASP A 94 -13.781 4.881 6.424 1.00 0.00 O ATOM 1229 OD2 ASP A 94 -13.384 5.697 4.432 1.00 0.00 O ATOM 0 H ASP A 94 -9.154 3.639 4.714 1.00 0.00 H new ATOM 0 HA ASP A 94 -11.023 4.722 6.610 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -11.948 3.720 4.006 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -12.608 2.792 5.337 1.00 0.00 H new ATOM 1234 N PRO A 95 -11.132 2.299 7.629 1.00 0.00 N ATOM 1235 CA PRO A 95 -11.064 0.949 8.187 1.00 0.00 C ATOM 1236 C PRO A 95 -11.725 -0.044 7.235 1.00 0.00 C ATOM 1237 O PRO A 95 -12.771 0.255 6.650 1.00 0.00 O ATOM 1238 CB PRO A 95 -11.859 1.059 9.493 1.00 0.00 C ATOM 1239 CG PRO A 95 -12.737 2.248 9.307 1.00 0.00 C ATOM 1240 CD PRO A 95 -11.952 3.199 8.456 1.00 0.00 C ATOM 0 HA PRO A 95 -10.044 0.597 8.344 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -12.446 0.159 9.675 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -11.197 1.187 10.349 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -13.674 1.972 8.824 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -12.994 2.700 10.265 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -12.602 3.827 7.847 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -11.337 3.867 9.059 1.00 0.00 H new