USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 434 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 21 HIS :FLIP no HD1:sc= -1.76 F(o=-2.3,f=-1.8) USER MOD Set 1.2: A 35 GLN :FLIP amide:sc= -0.0604 F(o=-3.1!,f=-1.8) USER MOD Set 2.1: A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 SER OG : rot -55:sc= 0.141 USER MOD Single : A 1 LEU N :NH3+ 143:sc= 0.0248 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 152:sc= 1.05 (180deg=-0.152) USER MOD Single : A 5 GLN :FLIP amide:sc=-0.000302 F(o=-1.3,f=-0.0003) USER MOD Single : A 6 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.779 K(o=0.78,f=-4.5!) USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.116 (180deg=-0.528) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= -1.68 F(o=-3.8!,f=-1.7) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.278 USER MOD Single : A 25 MET CE :methyl -156:sc= -0.183 (180deg=-0.917) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -127:sc= 1.27 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -72:sc= 0.991 USER MOD Single : A 46 ASN : amide:sc= -0.353 K(o=-0.35,f=-2.5!) USER MOD Single : A 47 ASN : amide:sc= -0.335 X(o=-0.34,f=-0.38) USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 0.00361 (180deg=-0.0592) USER MOD Single : A 51 SER OG : rot 180:sc= 0.00492 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -1.5! C(o=-1.5!,f=-13!) USER MOD Single : A 57 LYS NZ :NH3+ -142:sc= 1.26 (180deg=-0.232) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.494 14.453 2.005 1.00 0.00 N ATOM 2 CA LEU A 1 4.419 13.194 2.734 1.00 0.00 C ATOM 3 C LEU A 1 5.620 12.364 2.498 1.00 0.00 C ATOM 4 O LEU A 1 6.112 12.301 1.390 1.00 0.00 O ATOM 5 CB LEU A 1 3.182 12.406 2.347 1.00 0.00 C ATOM 6 CG LEU A 1 1.921 12.755 3.097 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.750 12.023 2.499 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.091 12.353 4.545 1.00 0.00 C ATOM 0 H1 LEU A 1 3.548 14.709 1.655 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.843 15.201 2.638 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.144 14.350 1.200 1.00 0.00 H new ATOM 0 HA LEU A 1 4.363 13.445 3.793 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.001 12.550 1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.389 11.346 2.494 1.00 0.00 H new ATOM 0 HG LEU A 1 1.735 13.827 3.029 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.157 12.280 3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.637 12.310 1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.921 10.948 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.186 12.600 5.100 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.273 11.280 4.606 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.937 12.889 4.975 1.00 0.00 H new ATOM 22 N LYS A 2 6.108 11.738 3.532 1.00 0.00 N ATOM 23 CA LYS A 2 7.234 10.863 3.401 1.00 0.00 C ATOM 24 C LYS A 2 6.734 9.457 3.590 1.00 0.00 C ATOM 25 O LYS A 2 6.463 9.055 4.694 1.00 0.00 O ATOM 26 CB LYS A 2 8.329 11.214 4.429 1.00 0.00 C ATOM 27 CG LYS A 2 8.558 12.710 4.537 1.00 0.00 C ATOM 28 CD LYS A 2 9.855 13.128 5.256 1.00 0.00 C ATOM 29 CE LYS A 2 9.822 12.991 6.782 1.00 0.00 C ATOM 30 NZ LYS A 2 9.896 11.605 7.267 1.00 0.00 N ATOM 0 H LYS A 2 5.739 11.820 4.480 1.00 0.00 H new ATOM 0 HA LYS A 2 7.689 10.970 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.047 10.820 5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.261 10.725 4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.567 13.133 3.532 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.712 13.153 5.062 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.677 12.526 4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.074 14.166 5.004 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.653 13.556 7.204 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.905 13.446 7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.333 11.590 8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.938 11.205 7.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.470 11.038 6.611 1.00 0.00 H new ATOM 44 N CYS A 3 6.563 8.736 2.524 1.00 0.00 N ATOM 45 CA CYS A 3 5.982 7.412 2.606 1.00 0.00 C ATOM 46 C CYS A 3 6.779 6.403 1.798 1.00 0.00 C ATOM 47 O CYS A 3 7.624 6.774 0.959 1.00 0.00 O ATOM 48 CB CYS A 3 4.499 7.430 2.199 1.00 0.00 C ATOM 49 SG CYS A 3 3.440 8.454 3.286 1.00 0.00 S ATOM 0 H CYS A 3 6.815 9.034 1.582 1.00 0.00 H new ATOM 0 HA CYS A 3 6.029 7.093 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.418 7.800 1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.121 6.408 2.199 1.00 0.00 H new ATOM 54 N PHE A 4 6.538 5.140 2.047 1.00 0.00 N ATOM 55 CA PHE A 4 7.281 4.081 1.412 1.00 0.00 C ATOM 56 C PHE A 4 6.711 3.801 0.035 1.00 0.00 C ATOM 57 O PHE A 4 5.853 2.959 -0.110 1.00 0.00 O ATOM 58 CB PHE A 4 7.227 2.788 2.246 1.00 0.00 C ATOM 59 CG PHE A 4 7.684 2.935 3.669 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.021 2.900 3.983 1.00 0.00 C ATOM 61 CD2 PHE A 4 6.766 3.112 4.693 1.00 0.00 C ATOM 62 CE1 PHE A 4 9.443 3.033 5.285 1.00 0.00 C ATOM 63 CE2 PHE A 4 7.182 3.247 5.995 1.00 0.00 C ATOM 64 CZ PHE A 4 8.522 3.209 6.293 1.00 0.00 C ATOM 0 H PHE A 4 5.821 4.817 2.696 1.00 0.00 H new ATOM 0 HA PHE A 4 8.318 4.405 1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.203 2.415 2.245 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.842 2.032 1.758 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.750 2.766 3.197 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.711 3.144 4.464 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.497 2.999 5.517 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.456 3.383 6.783 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.852 3.317 7.316 1.00 0.00 H new ATOM 74 N GLN A 5 7.112 4.563 -0.954 1.00 0.00 N ATOM 75 CA GLN A 5 6.628 4.299 -2.309 1.00 0.00 C ATOM 76 C GLN A 5 7.485 3.233 -2.981 1.00 0.00 C ATOM 77 O GLN A 5 6.981 2.337 -3.634 1.00 0.00 O ATOM 78 CB GLN A 5 6.592 5.570 -3.165 1.00 0.00 C ATOM 79 CG GLN A 5 6.041 5.354 -4.579 1.00 0.00 C ATOM 80 CD GLN A 5 6.076 6.603 -5.450 1.00 0.00 C ATOM 81 OE1 GLN A 5 7.049 7.457 -5.239 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 5.228 6.783 -6.329 1.00 0.00 N flip ATOM 0 H GLN A 5 7.753 5.351 -0.864 1.00 0.00 H new ATOM 0 HA GLN A 5 5.605 3.934 -2.223 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.983 6.319 -2.659 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.601 5.976 -3.237 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.616 4.566 -5.066 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.012 5.001 -4.508 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.484 6.099 -6.467 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.272 7.615 -6.917 1.00 0.00 H new ATOM 91 N HIS A 6 8.779 3.321 -2.797 1.00 0.00 N ATOM 92 CA HIS A 6 9.695 2.366 -3.427 1.00 0.00 C ATOM 93 C HIS A 6 10.239 1.395 -2.404 1.00 0.00 C ATOM 94 O HIS A 6 11.260 0.746 -2.614 1.00 0.00 O ATOM 95 CB HIS A 6 10.839 3.092 -4.151 1.00 0.00 C ATOM 96 CG HIS A 6 10.378 3.952 -5.292 1.00 0.00 C ATOM 97 ND1 HIS A 6 9.977 3.456 -6.512 1.00 0.00 N ATOM 98 CD2 HIS A 6 10.240 5.295 -5.375 1.00 0.00 C ATOM 99 CE1 HIS A 6 9.616 4.480 -7.283 1.00 0.00 C ATOM 100 NE2 HIS A 6 9.758 5.626 -6.637 1.00 0.00 N ATOM 0 H HIS A 6 9.232 4.033 -2.224 1.00 0.00 H new ATOM 0 HA HIS A 6 9.133 1.801 -4.171 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.376 3.712 -3.433 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.547 2.353 -4.527 1.00 0.00 H new ATOM 0 HD2 HIS A 6 10.468 5.998 -4.587 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.256 4.388 -8.297 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.555 6.561 -6.992 1.00 0.00 H new ATOM 108 N GLY A 7 9.551 1.299 -1.299 1.00 0.00 N ATOM 109 CA GLY A 7 9.990 0.457 -0.212 1.00 0.00 C ATOM 110 C GLY A 7 10.704 1.283 0.813 1.00 0.00 C ATOM 111 O GLY A 7 10.605 1.043 2.017 1.00 0.00 O ATOM 0 H GLY A 7 8.678 1.796 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.134 -0.042 0.242 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.651 -0.323 -0.589 1.00 0.00 H new ATOM 115 N LYS A 8 11.415 2.266 0.330 1.00 0.00 N ATOM 116 CA LYS A 8 12.113 3.192 1.162 1.00 0.00 C ATOM 117 C LYS A 8 11.282 4.443 1.315 1.00 0.00 C ATOM 118 O LYS A 8 10.341 4.673 0.528 1.00 0.00 O ATOM 119 CB LYS A 8 13.475 3.539 0.575 1.00 0.00 C ATOM 120 CG LYS A 8 14.396 2.341 0.400 1.00 0.00 C ATOM 121 CD LYS A 8 15.791 2.765 -0.027 1.00 0.00 C ATOM 122 CE LYS A 8 15.802 3.477 -1.368 1.00 0.00 C ATOM 123 NZ LYS A 8 17.157 3.948 -1.719 1.00 0.00 N ATOM 0 H LYS A 8 11.523 2.444 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 8 12.276 2.733 2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.331 4.018 -0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.963 4.268 1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.454 1.787 1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.977 1.665 -0.345 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.215 3.422 0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.433 1.886 -0.082 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.438 2.802 -2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.118 4.325 -1.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.129 4.430 -2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.493 4.611 -0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.804 3.135 -1.773 1.00 0.00 H new ATOM 137 N VAL A 9 11.613 5.227 2.307 1.00 0.00 N ATOM 138 CA VAL A 9 10.912 6.461 2.600 1.00 0.00 C ATOM 139 C VAL A 9 11.249 7.500 1.540 1.00 0.00 C ATOM 140 O VAL A 9 12.403 7.921 1.418 1.00 0.00 O ATOM 141 CB VAL A 9 11.327 7.027 3.981 1.00 0.00 C ATOM 142 CG1 VAL A 9 10.487 8.240 4.357 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.254 5.965 5.057 1.00 0.00 C ATOM 0 H VAL A 9 12.384 5.030 2.944 1.00 0.00 H new ATOM 0 HA VAL A 9 9.844 6.245 2.608 1.00 0.00 H new ATOM 0 HB VAL A 9 12.365 7.350 3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.803 8.613 5.331 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.620 9.021 3.608 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.436 7.955 4.401 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.551 6.395 6.013 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.233 5.590 5.130 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.925 5.144 4.804 1.00 0.00 H new ATOM 153 N VAL A 10 10.278 7.877 0.766 1.00 0.00 N ATOM 154 CA VAL A 10 10.464 8.876 -0.247 1.00 0.00 C ATOM 155 C VAL A 10 9.414 9.945 -0.063 1.00 0.00 C ATOM 156 O VAL A 10 8.339 9.676 0.490 1.00 0.00 O ATOM 157 CB VAL A 10 10.383 8.306 -1.703 1.00 0.00 C ATOM 158 CG1 VAL A 10 11.434 7.238 -1.949 1.00 0.00 C ATOM 159 CG2 VAL A 10 9.003 7.769 -2.022 1.00 0.00 C ATOM 0 H VAL A 10 9.331 7.501 0.817 1.00 0.00 H new ATOM 0 HA VAL A 10 11.470 9.280 -0.130 1.00 0.00 H new ATOM 0 HB VAL A 10 10.584 9.141 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.345 6.868 -2.970 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.427 7.664 -1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.286 6.414 -1.250 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.989 7.383 -3.041 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.755 6.967 -1.327 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.270 8.570 -1.928 1.00 0.00 H new ATOM 169 N THR A 11 9.716 11.140 -0.460 1.00 0.00 N ATOM 170 CA THR A 11 8.756 12.182 -0.368 1.00 0.00 C ATOM 171 C THR A 11 7.774 12.071 -1.550 1.00 0.00 C ATOM 172 O THR A 11 8.179 12.025 -2.723 1.00 0.00 O ATOM 173 CB THR A 11 9.435 13.574 -0.335 1.00 0.00 C ATOM 174 OG1 THR A 11 10.422 13.598 0.723 1.00 0.00 O ATOM 175 CG2 THR A 11 8.408 14.674 -0.077 1.00 0.00 C ATOM 0 H THR A 11 10.618 11.414 -0.849 1.00 0.00 H new ATOM 0 HA THR A 11 8.206 12.075 0.567 1.00 0.00 H new ATOM 0 HB THR A 11 9.907 13.752 -1.301 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.855 14.477 0.746 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.909 15.642 -0.058 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.661 14.667 -0.870 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.921 14.499 0.882 1.00 0.00 H new ATOM 183 N CYS A 12 6.525 11.932 -1.223 1.00 0.00 N ATOM 184 CA CYS A 12 5.460 11.893 -2.177 1.00 0.00 C ATOM 185 C CYS A 12 5.048 13.320 -2.456 1.00 0.00 C ATOM 186 O CYS A 12 4.947 14.127 -1.512 1.00 0.00 O ATOM 187 CB CYS A 12 4.319 11.045 -1.623 1.00 0.00 C ATOM 188 SG CYS A 12 4.858 9.331 -1.238 1.00 0.00 S ATOM 0 H CYS A 12 6.210 11.840 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 12 5.766 11.431 -3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.925 11.512 -0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.505 11.015 -2.347 1.00 0.00 H new ATOM 193 N HIS A 13 4.823 13.634 -3.727 1.00 0.00 N ATOM 194 CA HIS A 13 4.621 15.011 -4.177 1.00 0.00 C ATOM 195 C HIS A 13 3.384 15.640 -3.540 1.00 0.00 C ATOM 196 O HIS A 13 2.532 14.938 -2.994 1.00 0.00 O ATOM 197 CB HIS A 13 4.559 15.082 -5.722 1.00 0.00 C ATOM 198 CG HIS A 13 4.781 16.471 -6.290 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.870 17.161 -7.062 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.865 17.283 -6.193 1.00 0.00 C ATOM 201 CE1 HIS A 13 4.411 18.333 -7.403 1.00 0.00 C ATOM 202 NE2 HIS A 13 5.625 18.458 -6.899 1.00 0.00 N ATOM 0 H HIS A 13 4.775 12.943 -4.476 1.00 0.00 H new ATOM 0 HA HIS A 13 5.480 15.595 -3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.309 14.408 -6.136 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.586 14.718 -6.053 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.942 16.832 -7.327 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.771 17.053 -5.653 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.921 19.080 -8.010 1.00 0.00 H new ATOM 210 N ARG A 14 3.285 16.954 -3.635 1.00 0.00 N ATOM 211 CA ARG A 14 2.207 17.727 -3.022 1.00 0.00 C ATOM 212 C ARG A 14 0.831 17.406 -3.604 1.00 0.00 C ATOM 213 O ARG A 14 -0.188 17.815 -3.053 1.00 0.00 O ATOM 214 CB ARG A 14 2.497 19.224 -3.102 1.00 0.00 C ATOM 215 CG ARG A 14 3.767 19.640 -2.375 1.00 0.00 C ATOM 216 CD ARG A 14 3.995 21.138 -2.457 1.00 0.00 C ATOM 217 NE ARG A 14 2.928 21.912 -1.804 1.00 0.00 N ATOM 218 CZ ARG A 14 2.851 23.257 -1.793 1.00 0.00 C ATOM 219 NH1 ARG A 14 3.770 23.989 -2.419 1.00 0.00 N ATOM 220 NH2 ARG A 14 1.838 23.858 -1.177 1.00 0.00 N ATOM 0 H ARG A 14 3.957 17.526 -4.146 1.00 0.00 H new ATOM 0 HA ARG A 14 2.174 17.430 -1.974 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.577 19.514 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.653 19.772 -2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.703 19.338 -1.330 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.621 19.118 -2.806 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.951 21.382 -1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.064 21.434 -3.504 1.00 0.00 H new ATOM 0 HE ARG A 14 2.193 21.392 -1.325 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.538 23.532 -2.911 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.706 25.007 -2.407 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.120 23.301 -0.713 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.778 24.876 -1.168 1.00 0.00 H new ATOM 234 N ASP A 15 0.800 16.683 -4.712 1.00 0.00 N ATOM 235 CA ASP A 15 -0.468 16.243 -5.302 1.00 0.00 C ATOM 236 C ASP A 15 -0.976 15.050 -4.534 1.00 0.00 C ATOM 237 O ASP A 15 -2.153 14.739 -4.542 1.00 0.00 O ATOM 238 CB ASP A 15 -0.302 15.821 -6.774 1.00 0.00 C ATOM 239 CG ASP A 15 0.114 16.927 -7.694 1.00 0.00 C ATOM 240 OD1 ASP A 15 1.307 17.229 -7.768 1.00 0.00 O ATOM 241 OD2 ASP A 15 -0.748 17.504 -8.397 1.00 0.00 O ATOM 0 H ASP A 15 1.631 16.386 -5.224 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.164 17.081 -5.254 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.438 15.022 -6.829 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.246 15.406 -7.128 1.00 0.00 H new ATOM 246 N MET A 16 -0.068 14.393 -3.870 1.00 0.00 N ATOM 247 CA MET A 16 -0.332 13.180 -3.152 1.00 0.00 C ATOM 248 C MET A 16 -0.590 13.452 -1.695 1.00 0.00 C ATOM 249 O MET A 16 0.326 13.729 -0.929 1.00 0.00 O ATOM 250 CB MET A 16 0.820 12.175 -3.349 1.00 0.00 C ATOM 251 CG MET A 16 0.798 11.491 -4.689 1.00 0.00 C ATOM 252 SD MET A 16 1.056 12.588 -6.081 1.00 0.00 S ATOM 253 CE MET A 16 0.612 11.473 -7.384 1.00 0.00 C ATOM 0 H MET A 16 0.904 14.696 -3.812 1.00 0.00 H new ATOM 0 HA MET A 16 -1.239 12.733 -3.558 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.770 12.696 -3.232 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.771 11.420 -2.564 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.567 10.719 -4.702 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.161 10.987 -4.811 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.710 11.979 -8.345 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.272 10.606 -7.362 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.419 11.147 -7.249 1.00 0.00 H new ATOM 263 N LYS A 17 -1.843 13.410 -1.326 1.00 0.00 N ATOM 264 CA LYS A 17 -2.246 13.672 0.042 1.00 0.00 C ATOM 265 C LYS A 17 -2.379 12.392 0.827 1.00 0.00 C ATOM 266 O LYS A 17 -2.407 12.417 2.055 1.00 0.00 O ATOM 267 CB LYS A 17 -3.584 14.439 0.126 1.00 0.00 C ATOM 268 CG LYS A 17 -3.578 15.901 -0.323 1.00 0.00 C ATOM 269 CD LYS A 17 -3.359 16.063 -1.813 1.00 0.00 C ATOM 270 CE LYS A 17 -3.519 17.507 -2.248 1.00 0.00 C ATOM 271 NZ LYS A 17 -4.868 18.031 -1.940 1.00 0.00 N ATOM 0 H LYS A 17 -2.615 13.195 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.459 14.292 0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.319 13.904 -0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.930 14.404 1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.526 16.363 -0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.795 16.437 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.361 15.712 -2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.069 15.438 -2.356 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.769 18.121 -1.750 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.335 17.586 -3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.059 18.866 -2.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.579 17.298 -2.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.916 18.299 -0.936 1.00 0.00 H new ATOM 285 N PHE A 18 -2.457 11.278 0.141 1.00 0.00 N ATOM 286 CA PHE A 18 -2.697 10.034 0.820 1.00 0.00 C ATOM 287 C PHE A 18 -1.708 8.992 0.380 1.00 0.00 C ATOM 288 O PHE A 18 -1.487 8.802 -0.818 1.00 0.00 O ATOM 289 CB PHE A 18 -4.120 9.531 0.532 1.00 0.00 C ATOM 290 CG PHE A 18 -5.216 10.513 0.857 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.769 10.568 2.125 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.691 11.380 -0.115 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.777 11.470 2.415 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.692 12.281 0.167 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.240 12.328 1.434 1.00 0.00 C ATOM 0 H PHE A 18 -2.359 11.209 -0.872 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.584 10.209 1.890 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.190 9.266 -0.523 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.289 8.617 1.102 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.410 9.901 2.895 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.269 11.348 -1.109 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.202 11.504 3.407 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.049 12.951 -0.601 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.027 13.032 1.658 1.00 0.00 H new ATOM 305 N CYS A 19 -1.117 8.346 1.318 1.00 0.00 N ATOM 306 CA CYS A 19 -0.238 7.255 1.050 1.00 0.00 C ATOM 307 C CYS A 19 -1.065 5.993 1.186 1.00 0.00 C ATOM 308 O CYS A 19 -1.976 5.949 2.021 1.00 0.00 O ATOM 309 CB CYS A 19 0.916 7.250 2.048 1.00 0.00 C ATOM 310 SG CYS A 19 1.801 8.843 2.156 1.00 0.00 S ATOM 0 H CYS A 19 -1.228 8.559 2.309 1.00 0.00 H new ATOM 0 HA CYS A 19 0.196 7.331 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.530 6.991 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.624 6.470 1.768 1.00 0.00 H new ATOM 315 N TYR A 20 -0.811 5.004 0.376 1.00 0.00 N ATOM 316 CA TYR A 20 -1.601 3.803 0.428 1.00 0.00 C ATOM 317 C TYR A 20 -0.745 2.570 0.580 1.00 0.00 C ATOM 318 O TYR A 20 0.439 2.553 0.187 1.00 0.00 O ATOM 319 CB TYR A 20 -2.551 3.670 -0.786 1.00 0.00 C ATOM 320 CG TYR A 20 -1.874 3.599 -2.146 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.413 2.388 -2.661 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.704 4.737 -2.911 1.00 0.00 C ATOM 323 CE1 TYR A 20 -0.799 2.324 -3.891 1.00 0.00 C ATOM 324 CE2 TYR A 20 -1.096 4.681 -4.145 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.645 3.481 -4.631 1.00 0.00 C ATOM 326 OH TYR A 20 -0.027 3.442 -5.852 1.00 0.00 O ATOM 0 H TYR A 20 -0.069 5.003 -0.324 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.223 3.888 1.319 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.156 2.773 -0.654 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.235 4.519 -0.784 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.540 1.484 -2.084 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.054 5.687 -2.534 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.441 1.380 -4.274 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.975 5.581 -4.729 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.004 4.343 -6.236 1.00 0.00 H new ATOM 336 N HIS A 21 -1.335 1.567 1.166 1.00 0.00 N ATOM 337 CA HIS A 21 -0.730 0.281 1.351 1.00 0.00 C ATOM 338 C HIS A 21 -1.750 -0.795 1.008 1.00 0.00 C ATOM 339 O HIS A 21 -2.802 -0.895 1.647 1.00 0.00 O ATOM 340 CB HIS A 21 -0.223 0.125 2.810 1.00 0.00 C ATOM 341 CG HIS A 21 0.345 -1.235 3.163 1.00 0.00 C ATOM 342 ND1 HIS A 21 1.068 -2.115 2.422 1.00 0.00 N flip ATOM 343 CD2 HIS A 21 0.211 -1.817 4.400 1.00 0.00 C flip ATOM 344 CE1 HIS A 21 1.370 -3.226 3.201 1.00 0.00 C flip ATOM 345 NE2 HIS A 21 0.834 -2.994 4.382 1.00 0.00 N flip ATOM 0 H HIS A 21 -2.282 1.625 1.540 1.00 0.00 H new ATOM 0 HA HIS A 21 0.132 0.180 0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.544 0.878 2.992 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.049 0.341 3.488 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.311 -1.392 5.244 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.929 -4.100 2.900 1.00 0.00 H new ATOM 0 HE2 HIS A 21 0.889 -3.631 5.177 1.00 0.00 H new ATOM 353 N ASN A 22 -1.466 -1.533 -0.039 1.00 0.00 N ATOM 354 CA ASN A 22 -2.278 -2.670 -0.451 1.00 0.00 C ATOM 355 C ASN A 22 -1.962 -3.816 0.491 1.00 0.00 C ATOM 356 O ASN A 22 -0.849 -4.342 0.482 1.00 0.00 O ATOM 357 CB ASN A 22 -1.917 -3.072 -1.903 1.00 0.00 C ATOM 358 CG ASN A 22 -2.744 -4.226 -2.545 1.00 0.00 C ATOM 359 OD1 ASN A 22 -3.365 -5.093 -1.768 1.00 0.00 O flip ATOM 360 ND2 ASN A 22 -2.838 -4.303 -3.769 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.659 -1.365 -0.639 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.339 -2.421 -0.416 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.021 -2.189 -2.534 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.865 -3.357 -1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.354 -3.628 -4.361 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.400 -5.042 -4.192 1.00 0.00 H new ATOM 367 N THR A 23 -2.920 -4.191 1.283 1.00 0.00 N ATOM 368 CA THR A 23 -2.734 -5.229 2.249 1.00 0.00 C ATOM 369 C THR A 23 -4.087 -5.922 2.508 1.00 0.00 C ATOM 370 O THR A 23 -5.045 -5.728 1.744 1.00 0.00 O ATOM 371 CB THR A 23 -2.128 -4.630 3.568 1.00 0.00 C ATOM 372 OG1 THR A 23 -1.800 -5.669 4.519 1.00 0.00 O ATOM 373 CG2 THR A 23 -3.083 -3.619 4.208 1.00 0.00 C ATOM 0 H THR A 23 -3.855 -3.784 1.277 1.00 0.00 H new ATOM 0 HA THR A 23 -2.031 -5.973 1.873 1.00 0.00 H new ATOM 0 HB THR A 23 -1.209 -4.114 3.291 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.423 -5.265 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.635 -3.222 5.119 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.270 -2.803 3.510 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.025 -4.111 4.451 1.00 0.00 H new ATOM 381 N GLY A 24 -4.140 -6.730 3.532 1.00 0.00 N ATOM 382 CA GLY A 24 -5.327 -7.437 3.888 1.00 0.00 C ATOM 383 C GLY A 24 -4.976 -8.773 4.445 1.00 0.00 C ATOM 384 O GLY A 24 -4.655 -8.909 5.634 1.00 0.00 O ATOM 0 H GLY A 24 -3.347 -6.914 4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.894 -6.865 4.622 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.966 -7.555 3.013 1.00 0.00 H new ATOM 388 N MET A 25 -4.993 -9.731 3.602 1.00 0.00 N ATOM 389 CA MET A 25 -4.620 -11.073 3.936 1.00 0.00 C ATOM 390 C MET A 25 -3.183 -11.249 3.507 1.00 0.00 C ATOM 391 O MET A 25 -2.726 -10.519 2.625 1.00 0.00 O ATOM 392 CB MET A 25 -5.493 -12.070 3.170 1.00 0.00 C ATOM 393 CG MET A 25 -6.975 -11.961 3.464 1.00 0.00 C ATOM 394 SD MET A 25 -7.966 -13.085 2.458 1.00 0.00 S ATOM 395 CE MET A 25 -7.611 -12.457 0.811 1.00 0.00 C ATOM 0 H MET A 25 -5.273 -9.613 2.628 1.00 0.00 H new ATOM 0 HA MET A 25 -4.747 -11.250 5.004 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.336 -11.925 2.101 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.162 -13.081 3.407 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.149 -12.174 4.519 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.302 -10.936 3.287 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.424 -12.726 0.136 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.514 -11.372 0.848 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.680 -12.892 0.449 1.00 0.00 H new ATOM 405 N PRO A 26 -2.429 -12.155 4.133 1.00 0.00 N ATOM 406 CA PRO A 26 -1.069 -12.431 3.717 1.00 0.00 C ATOM 407 C PRO A 26 -1.038 -12.936 2.277 1.00 0.00 C ATOM 408 O PRO A 26 -1.760 -13.891 1.904 1.00 0.00 O ATOM 409 CB PRO A 26 -0.595 -13.516 4.678 1.00 0.00 C ATOM 410 CG PRO A 26 -1.488 -13.386 5.855 1.00 0.00 C ATOM 411 CD PRO A 26 -2.807 -12.937 5.313 1.00 0.00 C ATOM 0 HA PRO A 26 -0.436 -11.544 3.744 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.673 -14.506 4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.450 -13.373 4.955 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.584 -14.336 6.381 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.092 -12.664 6.569 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.444 -13.782 5.050 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.357 -12.336 6.037 1.00 0.00 H new ATOM 419 N PHE A 27 -0.237 -12.288 1.488 1.00 0.00 N ATOM 420 CA PHE A 27 -0.102 -12.588 0.079 1.00 0.00 C ATOM 421 C PHE A 27 0.673 -13.863 -0.094 1.00 0.00 C ATOM 422 O PHE A 27 1.733 -14.043 0.503 1.00 0.00 O ATOM 423 CB PHE A 27 0.580 -11.435 -0.688 1.00 0.00 C ATOM 424 CG PHE A 27 -0.238 -10.170 -0.835 1.00 0.00 C ATOM 425 CD1 PHE A 27 -0.999 -9.673 0.207 1.00 0.00 C ATOM 426 CD2 PHE A 27 -0.216 -9.468 -2.023 1.00 0.00 C ATOM 427 CE1 PHE A 27 -1.725 -8.509 0.067 1.00 0.00 C ATOM 428 CE2 PHE A 27 -0.941 -8.304 -2.175 1.00 0.00 C ATOM 429 CZ PHE A 27 -1.697 -7.824 -1.127 1.00 0.00 C ATOM 0 H PHE A 27 0.356 -11.520 1.802 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.101 -12.710 -0.339 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.512 -11.186 -0.180 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.845 -11.792 -1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.025 -10.205 1.146 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.378 -9.836 -2.847 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.314 -8.136 0.892 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.916 -7.770 -3.113 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.266 -6.913 -1.242 1.00 0.00 H new ATOM 439 N ARG A 28 0.147 -14.748 -0.875 1.00 0.00 N ATOM 440 CA ARG A 28 0.736 -16.036 -1.096 1.00 0.00 C ATOM 441 C ARG A 28 0.819 -16.262 -2.579 1.00 0.00 C ATOM 442 O ARG A 28 -0.211 -16.225 -3.264 1.00 0.00 O ATOM 443 CB ARG A 28 -0.125 -17.119 -0.442 1.00 0.00 C ATOM 444 CG ARG A 28 -0.271 -17.019 1.083 1.00 0.00 C ATOM 445 CD ARG A 28 1.006 -17.412 1.837 1.00 0.00 C ATOM 446 NE ARG A 28 2.116 -16.472 1.657 1.00 0.00 N ATOM 447 CZ ARG A 28 3.353 -16.662 2.122 1.00 0.00 C ATOM 448 NH1 ARG A 28 3.630 -17.722 2.870 1.00 0.00 N ATOM 449 NH2 ARG A 28 4.295 -15.770 1.869 1.00 0.00 N ATOM 0 H ARG A 28 -0.721 -14.597 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 28 1.732 -16.080 -0.656 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.119 -17.086 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.301 -18.093 -0.685 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.544 -15.998 1.350 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.089 -17.662 1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.779 -17.491 2.900 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.323 -18.401 1.505 1.00 0.00 H new ATOM 0 HE ARG A 28 1.930 -15.612 1.140 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.897 -18.395 3.092 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.576 -17.864 3.223 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.076 -14.939 1.320 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.241 -15.913 2.223 1.00 0.00 H new ATOM 463 N ASN A 29 2.043 -16.444 -3.075 1.00 0.00 N ATOM 464 CA ASN A 29 2.341 -16.645 -4.507 1.00 0.00 C ATOM 465 C ASN A 29 2.129 -15.358 -5.275 1.00 0.00 C ATOM 466 O ASN A 29 2.051 -15.349 -6.502 1.00 0.00 O ATOM 467 CB ASN A 29 1.511 -17.784 -5.124 1.00 0.00 C ATOM 468 CG ASN A 29 1.829 -19.138 -4.539 1.00 0.00 C ATOM 469 OD1 ASN A 29 1.221 -19.561 -3.548 1.00 0.00 O ATOM 470 ND2 ASN A 29 2.760 -19.834 -5.138 1.00 0.00 N ATOM 0 H ASN A 29 2.876 -16.457 -2.487 1.00 0.00 H new ATOM 0 HA ASN A 29 3.388 -16.937 -4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.452 -17.573 -4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.686 -17.810 -6.200 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.007 -20.760 -4.790 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.239 -19.450 -5.953 1.00 0.00 H new ATOM 477 N LEU A 30 2.083 -14.275 -4.551 1.00 0.00 N ATOM 478 CA LEU A 30 1.864 -12.983 -5.111 1.00 0.00 C ATOM 479 C LEU A 30 2.757 -11.996 -4.397 1.00 0.00 C ATOM 480 O LEU A 30 2.341 -11.317 -3.453 1.00 0.00 O ATOM 481 CB LEU A 30 0.392 -12.569 -4.961 1.00 0.00 C ATOM 482 CG LEU A 30 -0.004 -11.225 -5.574 1.00 0.00 C ATOM 483 CD1 LEU A 30 0.062 -11.273 -7.090 1.00 0.00 C ATOM 484 CD2 LEU A 30 -1.380 -10.816 -5.097 1.00 0.00 C ATOM 0 H LEU A 30 2.199 -14.272 -3.538 1.00 0.00 H new ATOM 0 HA LEU A 30 2.099 -13.001 -6.175 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.228 -13.345 -5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.151 -12.544 -3.898 1.00 0.00 H new ATOM 0 HG LEU A 30 0.711 -10.472 -5.242 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.225 -10.304 -7.498 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.079 -11.512 -7.403 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.620 -12.038 -7.460 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.649 -9.858 -5.541 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.108 -11.571 -5.395 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.376 -10.724 -4.011 1.00 0.00 H new ATOM 496 N LYS A 31 3.997 -11.949 -4.788 1.00 0.00 N ATOM 497 CA LYS A 31 4.916 -11.059 -4.154 1.00 0.00 C ATOM 498 C LYS A 31 4.857 -9.670 -4.784 1.00 0.00 C ATOM 499 O LYS A 31 5.755 -9.242 -5.522 1.00 0.00 O ATOM 500 CB LYS A 31 6.347 -11.639 -4.088 1.00 0.00 C ATOM 501 CG LYS A 31 7.369 -10.728 -3.416 1.00 0.00 C ATOM 502 CD LYS A 31 6.954 -10.359 -2.005 1.00 0.00 C ATOM 503 CE LYS A 31 7.890 -9.329 -1.409 1.00 0.00 C ATOM 504 NZ LYS A 31 7.481 -8.935 -0.046 1.00 0.00 N ATOM 0 H LYS A 31 4.391 -12.515 -5.540 1.00 0.00 H new ATOM 0 HA LYS A 31 4.605 -10.946 -3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.317 -12.587 -3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.684 -11.857 -5.101 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.338 -11.226 -3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.492 -9.821 -4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.937 -9.968 -2.013 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.947 -11.252 -1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.903 -9.732 -1.382 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.915 -8.447 -2.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.148 -8.229 0.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.525 -8.527 -0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.482 -9.771 0.572 1.00 0.00 H new ATOM 518 N LEU A 32 3.734 -9.042 -4.594 1.00 0.00 N ATOM 519 CA LEU A 32 3.503 -7.690 -5.004 1.00 0.00 C ATOM 520 C LEU A 32 3.107 -6.881 -3.805 1.00 0.00 C ATOM 521 O LEU A 32 2.163 -7.228 -3.090 1.00 0.00 O ATOM 522 CB LEU A 32 2.436 -7.571 -6.122 1.00 0.00 C ATOM 523 CG LEU A 32 2.861 -7.902 -7.574 1.00 0.00 C ATOM 524 CD1 LEU A 32 4.033 -7.039 -8.013 1.00 0.00 C ATOM 525 CD2 LEU A 32 3.167 -9.380 -7.774 1.00 0.00 C ATOM 0 H LEU A 32 2.930 -9.470 -4.135 1.00 0.00 H new ATOM 0 HA LEU A 32 4.429 -7.306 -5.431 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.605 -8.226 -5.860 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.054 -6.550 -6.111 1.00 0.00 H new ATOM 0 HG LEU A 32 2.006 -7.670 -8.209 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.309 -7.294 -9.036 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.749 -5.988 -7.965 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.882 -7.216 -7.353 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.459 -9.554 -8.810 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.981 -9.676 -7.112 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.280 -9.970 -7.543 1.00 0.00 H new ATOM 537 N ILE A 33 3.836 -5.858 -3.542 1.00 0.00 N ATOM 538 CA ILE A 33 3.534 -4.995 -2.452 1.00 0.00 C ATOM 539 C ILE A 33 3.271 -3.592 -2.988 1.00 0.00 C ATOM 540 O ILE A 33 4.173 -2.896 -3.453 1.00 0.00 O ATOM 541 CB ILE A 33 4.644 -5.036 -1.344 1.00 0.00 C ATOM 542 CG1 ILE A 33 4.369 -4.052 -0.222 1.00 0.00 C ATOM 543 CG2 ILE A 33 6.028 -4.828 -1.901 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.089 -4.310 0.512 1.00 0.00 C ATOM 0 H ILE A 33 4.663 -5.592 -4.077 1.00 0.00 H new ATOM 0 HA ILE A 33 2.629 -5.343 -1.954 1.00 0.00 H new ATOM 0 HB ILE A 33 4.607 -6.042 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.196 -4.085 0.487 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.343 -3.044 -0.635 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.756 -4.866 -1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.250 -5.612 -2.625 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.081 -3.856 -2.391 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.964 -3.565 1.298 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.252 -4.248 -0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.118 -5.305 0.956 1.00 0.00 H new ATOM 556 N LEU A 34 2.022 -3.212 -2.995 1.00 0.00 N ATOM 557 CA LEU A 34 1.640 -1.935 -3.537 1.00 0.00 C ATOM 558 C LEU A 34 1.551 -0.886 -2.444 1.00 0.00 C ATOM 559 O LEU A 34 0.539 -0.765 -1.754 1.00 0.00 O ATOM 560 CB LEU A 34 0.332 -2.004 -4.376 1.00 0.00 C ATOM 561 CG LEU A 34 0.368 -2.778 -5.727 1.00 0.00 C ATOM 562 CD1 LEU A 34 0.626 -4.267 -5.539 1.00 0.00 C ATOM 563 CD2 LEU A 34 -0.927 -2.571 -6.489 1.00 0.00 C ATOM 0 H LEU A 34 1.249 -3.770 -2.631 1.00 0.00 H new ATOM 0 HA LEU A 34 2.427 -1.636 -4.229 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.440 -2.456 -3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.016 -0.982 -4.585 1.00 0.00 H new ATOM 0 HG LEU A 34 1.201 -2.373 -6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.641 -4.759 -6.511 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.587 -4.410 -5.045 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.165 -4.699 -4.926 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.886 -3.118 -7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.763 -2.937 -5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.064 -1.509 -6.692 1.00 0.00 H new ATOM 575 N GLN A 35 2.642 -0.205 -2.235 1.00 0.00 N ATOM 576 CA GLN A 35 2.725 0.881 -1.286 1.00 0.00 C ATOM 577 C GLN A 35 3.092 2.114 -2.057 1.00 0.00 C ATOM 578 O GLN A 35 4.178 2.180 -2.626 1.00 0.00 O ATOM 579 CB GLN A 35 3.803 0.609 -0.246 1.00 0.00 C ATOM 580 CG GLN A 35 3.568 -0.602 0.615 1.00 0.00 C ATOM 581 CD GLN A 35 4.770 -0.969 1.475 1.00 0.00 C ATOM 582 OE1 GLN A 35 5.967 -0.722 0.981 1.00 0.00 O flip ATOM 583 NE2 GLN A 35 4.621 -1.505 2.573 1.00 0.00 N flip ATOM 0 H GLN A 35 3.517 -0.388 -2.726 1.00 0.00 H new ATOM 0 HA GLN A 35 1.773 0.996 -0.767 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.758 0.492 -0.758 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.892 1.483 0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.709 -0.419 1.261 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.313 -1.449 -0.022 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.682 -1.684 2.930 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.436 -1.770 3.126 1.00 0.00 H new ATOM 592 N GLY A 36 2.198 3.039 -2.148 1.00 0.00 N ATOM 593 CA GLY A 36 2.467 4.227 -2.899 1.00 0.00 C ATOM 594 C GLY A 36 1.823 5.427 -2.292 1.00 0.00 C ATOM 595 O GLY A 36 1.438 5.402 -1.126 1.00 0.00 O ATOM 0 H GLY A 36 1.275 3.000 -1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.544 4.384 -2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.108 4.100 -3.920 1.00 0.00 H new ATOM 599 N CYS A 37 1.672 6.453 -3.080 1.00 0.00 N ATOM 600 CA CYS A 37 1.030 7.671 -2.664 1.00 0.00 C ATOM 601 C CYS A 37 0.134 8.150 -3.787 1.00 0.00 C ATOM 602 O CYS A 37 0.512 8.086 -4.962 1.00 0.00 O ATOM 603 CB CYS A 37 2.058 8.741 -2.287 1.00 0.00 C ATOM 604 SG CYS A 37 3.150 8.292 -0.904 1.00 0.00 S ATOM 0 H CYS A 37 1.997 6.469 -4.047 1.00 0.00 H new ATOM 0 HA CYS A 37 0.432 7.480 -1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.672 8.959 -3.161 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.529 9.659 -2.031 1.00 0.00 H new ATOM 609 N SER A 38 -1.044 8.590 -3.455 1.00 0.00 N ATOM 610 CA SER A 38 -1.988 8.998 -4.453 1.00 0.00 C ATOM 611 C SER A 38 -2.643 10.338 -4.091 1.00 0.00 C ATOM 612 O SER A 38 -2.672 10.743 -2.912 1.00 0.00 O ATOM 613 CB SER A 38 -3.044 7.896 -4.637 1.00 0.00 C ATOM 614 OG SER A 38 -3.931 8.186 -5.706 1.00 0.00 O ATOM 0 H SER A 38 -1.375 8.676 -2.494 1.00 0.00 H new ATOM 0 HA SER A 38 -1.461 9.147 -5.395 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.547 6.945 -4.826 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.613 7.781 -3.714 1.00 0.00 H new ATOM 0 HG SER A 38 -4.856 8.136 -5.386 1.00 0.00 H new ATOM 620 N SER A 39 -3.111 11.036 -5.113 1.00 0.00 N ATOM 621 CA SER A 39 -3.833 12.281 -4.966 1.00 0.00 C ATOM 622 C SER A 39 -5.218 12.018 -4.376 1.00 0.00 C ATOM 623 O SER A 39 -5.706 12.772 -3.527 1.00 0.00 O ATOM 624 CB SER A 39 -3.963 12.935 -6.344 1.00 0.00 C ATOM 625 OG SER A 39 -2.686 13.086 -6.949 1.00 0.00 O ATOM 0 H SER A 39 -2.996 10.745 -6.084 1.00 0.00 H new ATOM 0 HA SER A 39 -3.293 12.945 -4.291 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.604 12.327 -6.982 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.443 13.909 -6.246 1.00 0.00 H new ATOM 0 HG SER A 39 -2.096 13.586 -6.347 1.00 0.00 H new ATOM 631 N SER A 40 -5.818 10.942 -4.817 1.00 0.00 N ATOM 632 CA SER A 40 -7.114 10.529 -4.371 1.00 0.00 C ATOM 633 C SER A 40 -7.009 9.052 -4.032 1.00 0.00 C ATOM 634 O SER A 40 -6.454 8.276 -4.822 1.00 0.00 O ATOM 635 CB SER A 40 -8.114 10.735 -5.498 1.00 0.00 C ATOM 636 OG SER A 40 -8.033 12.057 -6.029 1.00 0.00 O ATOM 0 H SER A 40 -5.406 10.319 -5.511 1.00 0.00 H new ATOM 0 HA SER A 40 -7.445 11.102 -3.505 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.926 10.011 -6.290 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.123 10.550 -5.130 1.00 0.00 H new ATOM 0 HG SER A 40 -8.686 12.159 -6.753 1.00 0.00 H new ATOM 642 N CYS A 41 -7.506 8.651 -2.906 1.00 0.00 N ATOM 643 CA CYS A 41 -7.305 7.300 -2.475 1.00 0.00 C ATOM 644 C CYS A 41 -8.618 6.708 -1.965 1.00 0.00 C ATOM 645 O CYS A 41 -9.483 7.431 -1.469 1.00 0.00 O ATOM 646 CB CYS A 41 -6.226 7.299 -1.389 1.00 0.00 C ATOM 647 SG CYS A 41 -5.508 5.677 -1.008 1.00 0.00 S ATOM 0 H CYS A 41 -8.051 9.233 -2.270 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.975 6.678 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.424 7.969 -1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.653 7.712 -0.475 1.00 0.00 H new ATOM 652 N SER A 42 -8.792 5.422 -2.135 1.00 0.00 N ATOM 653 CA SER A 42 -9.981 4.748 -1.679 1.00 0.00 C ATOM 654 C SER A 42 -9.719 4.065 -0.339 1.00 0.00 C ATOM 655 O SER A 42 -9.080 2.999 -0.287 1.00 0.00 O ATOM 656 CB SER A 42 -10.429 3.735 -2.727 1.00 0.00 C ATOM 657 OG SER A 42 -10.580 4.371 -3.996 1.00 0.00 O ATOM 0 H SER A 42 -8.114 4.813 -2.593 1.00 0.00 H new ATOM 0 HA SER A 42 -10.778 5.478 -1.536 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.698 2.930 -2.801 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.373 3.282 -2.425 1.00 0.00 H new ATOM 0 HG SER A 42 -10.866 3.710 -4.661 1.00 0.00 H new ATOM 663 N GLU A 43 -10.156 4.712 0.736 1.00 0.00 N ATOM 664 CA GLU A 43 -9.986 4.200 2.090 1.00 0.00 C ATOM 665 C GLU A 43 -10.737 2.896 2.250 1.00 0.00 C ATOM 666 O GLU A 43 -11.975 2.872 2.210 1.00 0.00 O ATOM 667 CB GLU A 43 -10.486 5.211 3.117 1.00 0.00 C ATOM 668 CG GLU A 43 -9.682 6.493 3.175 1.00 0.00 C ATOM 669 CD GLU A 43 -10.269 7.488 4.138 1.00 0.00 C ATOM 670 OE1 GLU A 43 -9.952 7.411 5.350 1.00 0.00 O ATOM 671 OE2 GLU A 43 -11.080 8.348 3.706 1.00 0.00 O ATOM 0 H GLU A 43 -10.640 5.609 0.692 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.923 4.028 2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.524 5.457 2.891 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.476 4.745 4.102 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.658 6.265 3.470 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.636 6.936 2.180 1.00 0.00 H new ATOM 678 N THR A 44 -10.005 1.829 2.386 1.00 0.00 N ATOM 679 CA THR A 44 -10.562 0.505 2.500 1.00 0.00 C ATOM 680 C THR A 44 -9.651 -0.335 3.383 1.00 0.00 C ATOM 681 O THR A 44 -8.601 0.150 3.813 1.00 0.00 O ATOM 682 CB THR A 44 -10.667 -0.153 1.095 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.443 0.064 0.378 1.00 0.00 O ATOM 684 CG2 THR A 44 -11.834 0.391 0.278 1.00 0.00 C ATOM 0 H THR A 44 -8.986 1.851 2.422 1.00 0.00 H new ATOM 0 HA THR A 44 -11.559 0.566 2.937 1.00 0.00 H new ATOM 0 HB THR A 44 -10.844 -1.218 1.246 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.387 1.003 0.104 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.860 -0.103 -0.693 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.768 0.201 0.807 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.709 1.464 0.136 1.00 0.00 H new ATOM 692 N GLU A 45 -10.031 -1.566 3.662 1.00 0.00 N ATOM 693 CA GLU A 45 -9.159 -2.462 4.412 1.00 0.00 C ATOM 694 C GLU A 45 -8.092 -3.015 3.465 1.00 0.00 C ATOM 695 O GLU A 45 -6.969 -3.316 3.862 1.00 0.00 O ATOM 696 CB GLU A 45 -9.950 -3.617 5.043 1.00 0.00 C ATOM 697 CG GLU A 45 -10.999 -3.196 6.058 1.00 0.00 C ATOM 698 CD GLU A 45 -11.700 -4.384 6.678 1.00 0.00 C ATOM 699 OE1 GLU A 45 -11.188 -4.941 7.683 1.00 0.00 O ATOM 700 OE2 GLU A 45 -12.762 -4.799 6.173 1.00 0.00 O ATOM 0 H GLU A 45 -10.926 -1.970 3.387 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.692 -1.902 5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.440 -4.179 4.248 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.249 -4.296 5.528 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.527 -2.604 6.842 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.735 -2.554 5.573 1.00 0.00 H new ATOM 707 N ASN A 46 -8.468 -3.115 2.210 1.00 0.00 N ATOM 708 CA ASN A 46 -7.604 -3.601 1.144 1.00 0.00 C ATOM 709 C ASN A 46 -6.534 -2.565 0.845 1.00 0.00 C ATOM 710 O ASN A 46 -5.332 -2.856 0.854 1.00 0.00 O ATOM 711 CB ASN A 46 -8.471 -3.864 -0.107 1.00 0.00 C ATOM 712 CG ASN A 46 -7.734 -4.432 -1.327 1.00 0.00 C ATOM 713 OD1 ASN A 46 -6.563 -4.155 -1.588 1.00 0.00 O ATOM 714 ND2 ASN A 46 -8.425 -5.247 -2.075 1.00 0.00 N ATOM 0 H ASN A 46 -9.401 -2.857 1.889 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.111 -4.526 1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.268 -4.556 0.166 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.947 -2.928 -0.398 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.997 -5.671 -2.898 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.394 -5.460 -1.837 1.00 0.00 H new ATOM 721 N ASN A 47 -6.968 -1.367 0.596 1.00 0.00 N ATOM 722 CA ASN A 47 -6.089 -0.301 0.289 1.00 0.00 C ATOM 723 C ASN A 47 -6.167 0.718 1.397 1.00 0.00 C ATOM 724 O ASN A 47 -7.133 1.485 1.503 1.00 0.00 O ATOM 725 CB ASN A 47 -6.466 0.291 -1.056 1.00 0.00 C ATOM 726 CG ASN A 47 -5.560 1.392 -1.500 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.544 1.160 -2.152 1.00 0.00 O ATOM 728 ND2 ASN A 47 -5.924 2.581 -1.190 1.00 0.00 N ATOM 0 H ASN A 47 -7.955 -1.108 0.603 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.059 -0.651 0.216 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.458 -0.499 -1.806 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.486 0.670 -1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.363 3.380 -1.486 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.775 2.729 -0.647 1.00 0.00 H new ATOM 735 N LYS A 48 -5.190 0.669 2.234 1.00 0.00 N ATOM 736 CA LYS A 48 -5.104 1.496 3.414 1.00 0.00 C ATOM 737 C LYS A 48 -4.539 2.872 3.068 1.00 0.00 C ATOM 738 O LYS A 48 -3.358 2.999 2.753 1.00 0.00 O ATOM 739 CB LYS A 48 -4.226 0.764 4.440 1.00 0.00 C ATOM 740 CG LYS A 48 -3.936 1.496 5.740 1.00 0.00 C ATOM 741 CD LYS A 48 -3.125 0.589 6.653 1.00 0.00 C ATOM 742 CE LYS A 48 -2.659 1.276 7.930 1.00 0.00 C ATOM 743 NZ LYS A 48 -1.716 2.393 7.665 1.00 0.00 N ATOM 0 H LYS A 48 -4.398 0.036 2.124 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.095 1.663 3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.706 -0.184 4.684 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.274 0.526 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.386 2.415 5.539 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.869 1.782 6.226 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.727 -0.281 6.916 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.255 0.222 6.109 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.526 1.657 8.470 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.177 0.544 8.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.312 2.727 8.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.951 2.061 7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.224 3.174 7.202 1.00 0.00 H new ATOM 757 N CYS A 49 -5.389 3.876 3.096 1.00 0.00 N ATOM 758 CA CYS A 49 -4.996 5.243 2.781 1.00 0.00 C ATOM 759 C CYS A 49 -4.785 6.024 4.061 1.00 0.00 C ATOM 760 O CYS A 49 -5.648 6.026 4.953 1.00 0.00 O ATOM 761 CB CYS A 49 -6.080 5.929 1.968 1.00 0.00 C ATOM 762 SG CYS A 49 -6.633 4.989 0.525 1.00 0.00 S ATOM 0 H CYS A 49 -6.375 3.773 3.338 1.00 0.00 H new ATOM 0 HA CYS A 49 -4.071 5.211 2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.937 6.119 2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.710 6.899 1.636 1.00 0.00 H new ATOM 767 N CYS A 50 -3.658 6.651 4.172 1.00 0.00 N ATOM 768 CA CYS A 50 -3.322 7.435 5.331 1.00 0.00 C ATOM 769 C CYS A 50 -2.596 8.722 4.921 1.00 0.00 C ATOM 770 O CYS A 50 -2.013 8.784 3.840 1.00 0.00 O ATOM 771 CB CYS A 50 -2.501 6.580 6.261 1.00 0.00 C ATOM 772 SG CYS A 50 -1.156 5.713 5.419 1.00 0.00 S ATOM 0 H CYS A 50 -2.932 6.637 3.455 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.225 7.749 5.855 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.085 7.207 7.050 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.151 5.850 6.744 1.00 0.00 H new ATOM 777 N SER A 51 -2.647 9.738 5.753 1.00 0.00 N ATOM 778 CA SER A 51 -2.090 11.039 5.414 1.00 0.00 C ATOM 779 C SER A 51 -0.907 11.459 6.323 1.00 0.00 C ATOM 780 O SER A 51 -0.700 12.657 6.587 1.00 0.00 O ATOM 781 CB SER A 51 -3.231 12.045 5.509 1.00 0.00 C ATOM 782 OG SER A 51 -3.985 11.835 6.701 1.00 0.00 O ATOM 0 H SER A 51 -3.072 9.692 6.679 1.00 0.00 H new ATOM 0 HA SER A 51 -1.670 10.997 4.409 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.831 13.059 5.499 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.881 11.950 4.639 1.00 0.00 H new ATOM 0 HG SER A 51 -4.712 12.490 6.748 1.00 0.00 H new ATOM 788 N THR A 52 -0.087 10.515 6.751 1.00 0.00 N ATOM 789 CA THR A 52 1.006 10.858 7.649 1.00 0.00 C ATOM 790 C THR A 52 2.311 10.148 7.237 1.00 0.00 C ATOM 791 O THR A 52 2.284 9.117 6.559 1.00 0.00 O ATOM 792 CB THR A 52 0.643 10.480 9.103 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.708 10.890 9.377 1.00 0.00 O ATOM 794 CG2 THR A 52 1.557 11.169 10.112 1.00 0.00 C ATOM 0 H THR A 52 -0.152 9.528 6.500 1.00 0.00 H new ATOM 0 HA THR A 52 1.165 11.934 7.584 1.00 0.00 H new ATOM 0 HB THR A 52 0.759 9.401 9.201 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.942 10.650 10.298 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.269 10.877 11.122 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.590 10.873 9.929 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.466 12.250 10.007 1.00 0.00 H new ATOM 802 N ASP A 53 3.423 10.733 7.643 1.00 0.00 N ATOM 803 CA ASP A 53 4.772 10.216 7.415 1.00 0.00 C ATOM 804 C ASP A 53 4.889 8.744 7.779 1.00 0.00 C ATOM 805 O ASP A 53 4.568 8.340 8.909 1.00 0.00 O ATOM 806 CB ASP A 53 5.781 11.034 8.243 1.00 0.00 C ATOM 807 CG ASP A 53 7.080 10.299 8.510 1.00 0.00 C ATOM 808 OD1 ASP A 53 7.859 10.081 7.579 1.00 0.00 O ATOM 809 OD2 ASP A 53 7.354 9.946 9.686 1.00 0.00 O ATOM 0 H ASP A 53 3.418 11.613 8.159 1.00 0.00 H new ATOM 0 HA ASP A 53 4.989 10.311 6.351 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.000 11.964 7.719 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.324 11.305 9.195 1.00 0.00 H new ATOM 814 N ARG A 54 5.300 7.956 6.793 1.00 0.00 N ATOM 815 CA ARG A 54 5.573 6.539 6.922 1.00 0.00 C ATOM 816 C ARG A 54 4.394 5.744 7.445 1.00 0.00 C ATOM 817 O ARG A 54 4.568 4.705 8.078 1.00 0.00 O ATOM 818 CB ARG A 54 6.823 6.337 7.776 1.00 0.00 C ATOM 819 CG ARG A 54 8.093 6.785 7.078 1.00 0.00 C ATOM 820 CD ARG A 54 9.282 6.784 8.016 1.00 0.00 C ATOM 821 NE ARG A 54 9.194 7.869 8.991 1.00 0.00 N ATOM 822 CZ ARG A 54 10.022 8.074 10.014 1.00 0.00 C ATOM 823 NH1 ARG A 54 10.994 7.205 10.292 1.00 0.00 N ATOM 824 NH2 ARG A 54 9.847 9.146 10.775 1.00 0.00 N ATOM 0 H ARG A 54 5.457 8.305 5.847 1.00 0.00 H new ATOM 0 HA ARG A 54 5.755 6.145 5.922 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.713 6.890 8.709 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.911 5.283 8.039 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.296 6.126 6.234 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.951 7.787 6.673 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.335 5.828 8.537 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.202 6.885 7.440 1.00 0.00 H new ATOM 0 HE ARG A 54 8.427 8.531 8.878 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.111 6.370 9.718 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.621 7.375 11.079 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.088 9.797 10.572 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.471 9.320 11.563 1.00 0.00 H new ATOM 838 N CYS A 55 3.202 6.185 7.131 1.00 0.00 N ATOM 839 CA CYS A 55 2.020 5.495 7.586 1.00 0.00 C ATOM 840 C CYS A 55 1.759 4.231 6.754 1.00 0.00 C ATOM 841 O CYS A 55 1.053 3.312 7.201 1.00 0.00 O ATOM 842 CB CYS A 55 0.823 6.415 7.509 1.00 0.00 C ATOM 843 SG CYS A 55 0.411 6.896 5.813 1.00 0.00 S ATOM 0 H CYS A 55 3.024 7.015 6.565 1.00 0.00 H new ATOM 0 HA CYS A 55 2.182 5.194 8.621 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.038 5.921 7.960 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.021 7.311 8.097 1.00 0.00 H new ATOM 848 N ASN A 56 2.333 4.170 5.554 1.00 0.00 N ATOM 849 CA ASN A 56 2.113 3.034 4.678 1.00 0.00 C ATOM 850 C ASN A 56 3.154 1.936 4.915 1.00 0.00 C ATOM 851 O ASN A 56 4.047 1.673 4.106 1.00 0.00 O ATOM 852 CB ASN A 56 1.979 3.435 3.179 1.00 0.00 C ATOM 853 CG ASN A 56 3.251 3.955 2.516 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.144 4.529 3.167 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.323 3.791 1.214 1.00 0.00 N ATOM 0 H ASN A 56 2.948 4.890 5.174 1.00 0.00 H new ATOM 0 HA ASN A 56 1.143 2.613 4.944 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.629 2.567 2.620 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.208 4.201 3.095 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.132 4.140 0.700 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.570 3.315 0.718 1.00 0.00 H new ATOM 862 N LYS A 57 3.071 1.356 6.072 1.00 0.00 N ATOM 863 CA LYS A 57 3.949 0.307 6.464 1.00 0.00 C ATOM 864 C LYS A 57 3.148 -0.819 7.089 1.00 0.00 C ATOM 865 O LYS A 57 2.420 -0.564 8.084 1.00 0.00 O ATOM 866 CB LYS A 57 5.072 0.819 7.393 1.00 0.00 C ATOM 867 CG LYS A 57 4.630 1.467 8.699 1.00 0.00 C ATOM 868 CD LYS A 57 5.839 1.883 9.529 1.00 0.00 C ATOM 869 CE LYS A 57 5.434 2.516 10.852 1.00 0.00 C ATOM 870 NZ LYS A 57 4.624 3.743 10.666 1.00 0.00 N ATOM 871 OXT LYS A 57 3.215 -1.966 6.607 1.00 0.00 O ATOM 0 H LYS A 57 2.379 1.605 6.779 1.00 0.00 H new ATOM 0 HA LYS A 57 4.451 -0.084 5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.726 -0.020 7.632 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.671 1.542 6.839 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.011 2.339 8.487 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.015 0.769 9.267 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.464 1.011 9.721 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.444 2.589 8.960 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.866 1.794 11.438 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.329 2.758 11.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.890 4.447 11.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.798 4.133 9.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.615 3.511 10.765 1.00 0.00 H new