USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 373 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 25 GLN : amide:sc= 0.921 K(o=2.1,f=-6.5!) USER MOD Set 1.2: A 28 LYS NZ :NH3+ 177:sc= 1.15 (180deg=-0.0379) USER MOD Set 2.1: A 12 THR OG1 : rot -163:sc= 0.288 USER MOD Set 2.2: A 32 HIS : no HE2:sc= -0.0671 K(o=0.22,f=-4.7!) USER MOD Single : A 1 ASP N :NH3+ -171:sc= 0 (180deg=-0.0317) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 1.11 (180deg=1.04) USER MOD Single : A 10 SER OG : rot 170:sc= 1.57 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 170:sc= -0.415 USER MOD Single : A 20 SER OG : rot -30:sc= 1.14 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= -0.0129 (180deg=-0.149) USER MOD Single : A 24 SER OG : rot -71:sc= 0.76 USER MOD Single : A 26 GLN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HE2:sc= -0.864 K(o=-0.86,f=-2.5!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0624 K(o=-0.062,f=-0.95) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.925 X(o=-0.92,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 9.330 -5.647 -10.639 1.00 0.00 N ATOM 2 CA ASP A 1 10.261 -5.500 -11.753 1.00 0.00 C ATOM 3 C ASP A 1 11.663 -5.418 -11.208 1.00 0.00 C ATOM 4 O ASP A 1 12.013 -4.447 -10.524 1.00 0.00 O ATOM 5 CB ASP A 1 9.964 -4.231 -12.571 1.00 0.00 C ATOM 6 CG ASP A 1 8.558 -4.179 -13.104 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.254 -4.869 -14.089 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.726 -3.440 -12.549 1.00 0.00 O ATOM 0 H1 ASP A 1 8.380 -5.857 -11.006 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.644 -6.425 -10.025 1.00 0.00 H new ATOM 0 H3 ASP A 1 9.302 -4.763 -10.091 1.00 0.00 H new ATOM 0 HA ASP A 1 10.151 -6.362 -12.411 1.00 0.00 H new ATOM 0 HB2 ASP A 1 10.140 -3.355 -11.946 1.00 0.00 H new ATOM 0 HB3 ASP A 1 10.663 -4.173 -13.405 1.00 0.00 H new ATOM 15 N GLY A 2 12.456 -6.440 -11.467 1.00 0.00 N ATOM 16 CA GLY A 2 13.832 -6.476 -11.013 1.00 0.00 C ATOM 17 C GLY A 2 13.945 -6.863 -9.556 1.00 0.00 C ATOM 18 O GLY A 2 14.388 -7.968 -9.223 1.00 0.00 O ATOM 0 H GLY A 2 12.167 -7.264 -11.995 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.394 -7.186 -11.620 1.00 0.00 H new ATOM 0 HA3 GLY A 2 14.288 -5.497 -11.163 1.00 0.00 H new ATOM 22 N VAL A 3 13.519 -5.972 -8.699 1.00 0.00 N ATOM 23 CA VAL A 3 13.562 -6.185 -7.281 1.00 0.00 C ATOM 24 C VAL A 3 12.255 -6.853 -6.839 1.00 0.00 C ATOM 25 O VAL A 3 11.183 -6.559 -7.380 1.00 0.00 O ATOM 26 CB VAL A 3 13.802 -4.840 -6.515 1.00 0.00 C ATOM 27 CG1 VAL A 3 12.677 -3.836 -6.733 1.00 0.00 C ATOM 28 CG2 VAL A 3 14.041 -5.077 -5.038 1.00 0.00 C ATOM 0 H VAL A 3 13.129 -5.070 -8.972 1.00 0.00 H new ATOM 0 HA VAL A 3 14.399 -6.840 -7.039 1.00 0.00 H new ATOM 0 HB VAL A 3 14.706 -4.401 -6.937 1.00 0.00 H new ATOM 0 HG11 VAL A 3 12.893 -2.922 -6.180 1.00 0.00 H new ATOM 0 HG12 VAL A 3 12.595 -3.607 -7.795 1.00 0.00 H new ATOM 0 HG13 VAL A 3 11.737 -4.260 -6.379 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.204 -4.122 -4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 3 13.172 -5.571 -4.603 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.920 -5.709 -4.908 1.00 0.00 H new ATOM 38 N LYS A 4 12.339 -7.761 -5.910 1.00 0.00 N ATOM 39 CA LYS A 4 11.170 -8.465 -5.450 1.00 0.00 C ATOM 40 C LYS A 4 10.643 -7.778 -4.221 1.00 0.00 C ATOM 41 O LYS A 4 11.370 -7.573 -3.240 1.00 0.00 O ATOM 42 CB LYS A 4 11.438 -9.975 -5.182 1.00 0.00 C ATOM 43 CG LYS A 4 11.863 -10.796 -6.420 1.00 0.00 C ATOM 44 CD LYS A 4 13.263 -10.426 -6.887 1.00 0.00 C ATOM 45 CE LYS A 4 13.651 -11.080 -8.194 1.00 0.00 C ATOM 46 NZ LYS A 4 15.006 -10.654 -8.613 1.00 0.00 N ATOM 0 H LYS A 4 13.208 -8.035 -5.452 1.00 0.00 H new ATOM 0 HA LYS A 4 10.422 -8.437 -6.242 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.217 -10.061 -4.424 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.535 -10.419 -4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.828 -11.859 -6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.153 -10.628 -7.230 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.327 -9.344 -6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.982 -10.711 -6.119 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.623 -12.164 -8.086 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.927 -10.818 -8.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 15.314 -11.226 -9.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 14.986 -9.650 -8.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 15.671 -10.787 -7.824 1.00 0.00 H new ATOM 60 N LEU A 5 9.414 -7.376 -4.283 1.00 0.00 N ATOM 61 CA LEU A 5 8.817 -6.661 -3.203 1.00 0.00 C ATOM 62 C LEU A 5 7.717 -7.498 -2.595 1.00 0.00 C ATOM 63 O LEU A 5 7.254 -8.481 -3.209 1.00 0.00 O ATOM 64 CB LEU A 5 8.258 -5.323 -3.699 1.00 0.00 C ATOM 65 CG LEU A 5 9.226 -4.458 -4.524 1.00 0.00 C ATOM 66 CD1 LEU A 5 8.532 -3.229 -5.056 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.436 -4.064 -3.702 1.00 0.00 C ATOM 0 H LEU A 5 8.798 -7.534 -5.081 1.00 0.00 H new ATOM 0 HA LEU A 5 9.572 -6.457 -2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.373 -5.522 -4.304 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.930 -4.745 -2.835 1.00 0.00 H new ATOM 0 HG LEU A 5 9.565 -5.055 -5.370 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.238 -2.635 -5.636 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.700 -3.528 -5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.155 -2.635 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.105 -3.453 -4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.114 -3.494 -2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.961 -4.961 -3.375 1.00 0.00 H new ATOM 79 N CYS A 6 7.333 -7.150 -1.408 1.00 0.00 N ATOM 80 CA CYS A 6 6.279 -7.824 -0.707 1.00 0.00 C ATOM 81 C CYS A 6 5.231 -6.790 -0.325 1.00 0.00 C ATOM 82 O CYS A 6 5.537 -5.830 0.396 1.00 0.00 O ATOM 83 CB CYS A 6 6.845 -8.513 0.544 1.00 0.00 C ATOM 84 SG CYS A 6 8.260 -9.639 0.216 1.00 0.00 S ATOM 0 H CYS A 6 7.748 -6.377 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 6 5.826 -8.590 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.162 -7.748 1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.048 -9.081 1.023 1.00 0.00 H new ATOM 89 N ASP A 7 4.034 -6.948 -0.850 1.00 0.00 N ATOM 90 CA ASP A 7 2.931 -6.018 -0.603 1.00 0.00 C ATOM 91 C ASP A 7 2.381 -6.212 0.805 1.00 0.00 C ATOM 92 O ASP A 7 1.667 -7.187 1.084 1.00 0.00 O ATOM 93 CB ASP A 7 1.800 -6.198 -1.645 1.00 0.00 C ATOM 94 CG ASP A 7 2.170 -5.783 -3.068 1.00 0.00 C ATOM 95 OD1 ASP A 7 2.975 -6.488 -3.726 1.00 0.00 O ATOM 96 OD2 ASP A 7 1.609 -4.798 -3.581 1.00 0.00 O ATOM 0 H ASP A 7 3.789 -7.725 -1.464 1.00 0.00 H new ATOM 0 HA ASP A 7 3.321 -5.004 -0.698 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.496 -7.245 -1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.935 -5.618 -1.325 1.00 0.00 H new ATOM 101 N VAL A 8 2.732 -5.313 1.692 1.00 0.00 N ATOM 102 CA VAL A 8 2.329 -5.402 3.081 1.00 0.00 C ATOM 103 C VAL A 8 1.201 -4.413 3.346 1.00 0.00 C ATOM 104 O VAL A 8 1.387 -3.202 3.188 1.00 0.00 O ATOM 105 CB VAL A 8 3.518 -5.098 4.044 1.00 0.00 C ATOM 106 CG1 VAL A 8 3.098 -5.243 5.503 1.00 0.00 C ATOM 107 CG2 VAL A 8 4.700 -6.003 3.745 1.00 0.00 C ATOM 0 H VAL A 8 3.305 -4.498 1.475 1.00 0.00 H new ATOM 0 HA VAL A 8 1.991 -6.421 3.269 1.00 0.00 H new ATOM 0 HB VAL A 8 3.820 -4.064 3.878 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.948 -5.025 6.150 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.289 -4.546 5.720 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.757 -6.262 5.684 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.517 -5.773 4.429 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.403 -7.044 3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.030 -5.843 2.719 1.00 0.00 H new ATOM 117 N PRO A 9 0.023 -4.900 3.746 1.00 0.00 N ATOM 118 CA PRO A 9 -1.136 -4.045 3.995 1.00 0.00 C ATOM 119 C PRO A 9 -0.917 -3.128 5.192 1.00 0.00 C ATOM 120 O PRO A 9 -0.491 -3.575 6.274 1.00 0.00 O ATOM 121 CB PRO A 9 -2.261 -5.034 4.285 1.00 0.00 C ATOM 122 CG PRO A 9 -1.577 -6.275 4.745 1.00 0.00 C ATOM 123 CD PRO A 9 -0.273 -6.324 4.012 1.00 0.00 C ATOM 0 HA PRO A 9 -1.344 -3.385 3.153 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.937 -4.650 5.049 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.861 -5.221 3.394 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.418 -6.256 5.823 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.180 -7.156 4.527 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.508 -6.792 4.612 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.352 -6.897 3.088 1.00 0.00 H new ATOM 131 N SER A 10 -1.182 -1.871 5.006 1.00 0.00 N ATOM 132 CA SER A 10 -1.007 -0.906 6.034 1.00 0.00 C ATOM 133 C SER A 10 -2.325 -0.580 6.734 1.00 0.00 C ATOM 134 O SER A 10 -3.362 -0.372 6.085 1.00 0.00 O ATOM 135 CB SER A 10 -0.386 0.333 5.429 1.00 0.00 C ATOM 136 OG SER A 10 0.895 0.021 4.903 1.00 0.00 O ATOM 0 H SER A 10 -1.529 -1.488 4.126 1.00 0.00 H new ATOM 0 HA SER A 10 -0.345 -1.312 6.799 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.028 0.724 4.640 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.299 1.113 6.185 1.00 0.00 H new ATOM 0 HG SER A 10 1.221 0.775 4.368 1.00 0.00 H new ATOM 142 N GLY A 11 -2.285 -0.572 8.049 1.00 0.00 N ATOM 143 CA GLY A 11 -3.435 -0.210 8.848 1.00 0.00 C ATOM 144 C GLY A 11 -3.480 1.279 9.074 1.00 0.00 C ATOM 145 O GLY A 11 -4.450 1.817 9.609 1.00 0.00 O ATOM 0 H GLY A 11 -1.457 -0.815 8.593 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.348 -0.535 8.348 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.395 -0.727 9.807 1.00 0.00 H new ATOM 149 N THR A 12 -2.421 1.933 8.659 1.00 0.00 N ATOM 150 CA THR A 12 -2.277 3.354 8.743 1.00 0.00 C ATOM 151 C THR A 12 -3.107 4.043 7.649 1.00 0.00 C ATOM 152 O THR A 12 -3.521 5.194 7.786 1.00 0.00 O ATOM 153 CB THR A 12 -0.788 3.688 8.606 1.00 0.00 C ATOM 154 OG1 THR A 12 -0.232 2.858 7.563 1.00 0.00 O ATOM 155 CG2 THR A 12 -0.059 3.408 9.911 1.00 0.00 C ATOM 0 H THR A 12 -1.614 1.469 8.241 1.00 0.00 H new ATOM 0 HA THR A 12 -2.646 3.718 9.702 1.00 0.00 H new ATOM 0 HB THR A 12 -0.672 4.744 8.362 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.745 2.852 7.636 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.998 3.650 9.797 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.488 4.019 10.706 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.164 2.354 10.167 1.00 0.00 H new ATOM 163 N TRP A 13 -3.358 3.319 6.583 1.00 0.00 N ATOM 164 CA TRP A 13 -4.193 3.804 5.514 1.00 0.00 C ATOM 165 C TRP A 13 -5.618 3.374 5.797 1.00 0.00 C ATOM 166 O TRP A 13 -5.855 2.223 6.170 1.00 0.00 O ATOM 167 CB TRP A 13 -3.730 3.246 4.164 1.00 0.00 C ATOM 168 CG TRP A 13 -4.573 3.700 3.002 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.715 3.110 2.539 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.329 4.823 2.144 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.201 3.810 1.472 1.00 0.00 N ATOM 172 CE2 TRP A 13 -5.369 4.858 1.205 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.339 5.802 2.083 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -5.447 5.830 0.218 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -3.418 6.768 1.100 1.00 0.00 C ATOM 176 CH2 TRP A 13 -4.467 6.775 0.180 1.00 0.00 C ATOM 0 H TRP A 13 -2.989 2.380 6.435 1.00 0.00 H new ATOM 0 HA TRP A 13 -4.128 4.891 5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.697 3.547 3.991 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.742 2.157 4.207 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.166 2.222 2.955 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.052 3.585 0.956 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.524 5.805 2.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.257 5.837 -0.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.656 7.531 1.042 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.503 7.545 -0.577 1.00 0.00 H new ATOM 187 N SER A 14 -6.540 4.270 5.622 1.00 0.00 N ATOM 188 CA SER A 14 -7.917 4.010 5.908 1.00 0.00 C ATOM 189 C SER A 14 -8.736 3.709 4.640 1.00 0.00 C ATOM 190 O SER A 14 -8.895 4.567 3.770 1.00 0.00 O ATOM 191 CB SER A 14 -8.502 5.217 6.628 1.00 0.00 C ATOM 192 OG SER A 14 -7.711 5.552 7.765 1.00 0.00 O ATOM 0 H SER A 14 -6.356 5.211 5.273 1.00 0.00 H new ATOM 0 HA SER A 14 -7.970 3.121 6.536 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.548 6.067 5.947 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.524 5.002 6.939 1.00 0.00 H new ATOM 0 HG SER A 14 -8.099 6.331 8.216 1.00 0.00 H new ATOM 198 N GLY A 15 -9.196 2.478 4.533 1.00 0.00 N ATOM 199 CA GLY A 15 -10.143 2.109 3.509 1.00 0.00 C ATOM 200 C GLY A 15 -9.575 1.879 2.120 1.00 0.00 C ATOM 201 O GLY A 15 -8.616 1.120 1.935 1.00 0.00 O ATOM 0 H GLY A 15 -8.924 1.713 5.150 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.652 1.199 3.826 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.899 2.891 3.444 1.00 0.00 H new ATOM 205 N HIS A 16 -10.161 2.570 1.166 1.00 0.00 N ATOM 206 CA HIS A 16 -9.919 2.373 -0.253 1.00 0.00 C ATOM 207 C HIS A 16 -8.690 3.136 -0.739 1.00 0.00 C ATOM 208 O HIS A 16 -8.381 4.219 -0.247 1.00 0.00 O ATOM 209 CB HIS A 16 -11.189 2.801 -1.034 1.00 0.00 C ATOM 210 CG HIS A 16 -11.123 2.713 -2.540 1.00 0.00 C ATOM 211 ND1 HIS A 16 -11.505 1.611 -3.266 1.00 0.00 N ATOM 212 CD2 HIS A 16 -10.749 3.646 -3.454 1.00 0.00 C ATOM 213 CE1 HIS A 16 -11.360 1.887 -4.560 1.00 0.00 C ATOM 214 NE2 HIS A 16 -10.902 3.118 -4.735 1.00 0.00 N ATOM 0 H HIS A 16 -10.839 3.307 1.359 1.00 0.00 H new ATOM 0 HA HIS A 16 -9.711 1.318 -0.432 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.021 2.185 -0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.423 3.831 -0.764 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.390 4.639 -3.225 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.586 1.199 -5.361 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.703 3.582 -5.621 1.00 0.00 H new ATOM 222 N CYS A 17 -7.993 2.539 -1.674 1.00 0.00 N ATOM 223 CA CYS A 17 -6.842 3.131 -2.308 1.00 0.00 C ATOM 224 C CYS A 17 -7.184 3.420 -3.752 1.00 0.00 C ATOM 225 O CYS A 17 -7.354 2.492 -4.554 1.00 0.00 O ATOM 226 CB CYS A 17 -5.652 2.165 -2.267 1.00 0.00 C ATOM 227 SG CYS A 17 -4.052 2.842 -2.873 1.00 0.00 S ATOM 0 H CYS A 17 -8.216 1.607 -2.023 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.574 4.047 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.517 1.828 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.901 1.285 -2.861 1.00 0.00 H new ATOM 232 N GLY A 18 -7.355 4.670 -4.072 1.00 0.00 N ATOM 233 CA GLY A 18 -7.585 5.049 -5.443 1.00 0.00 C ATOM 234 C GLY A 18 -6.394 5.787 -5.978 1.00 0.00 C ATOM 235 O GLY A 18 -6.043 5.687 -7.159 1.00 0.00 O ATOM 0 H GLY A 18 -7.340 5.444 -3.408 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.775 4.162 -6.047 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.473 5.677 -5.511 1.00 0.00 H new ATOM 239 N SER A 19 -5.761 6.510 -5.106 1.00 0.00 N ATOM 240 CA SER A 19 -4.611 7.272 -5.424 1.00 0.00 C ATOM 241 C SER A 19 -3.335 6.525 -5.003 1.00 0.00 C ATOM 242 O SER A 19 -2.985 6.458 -3.819 1.00 0.00 O ATOM 243 CB SER A 19 -4.759 8.623 -4.744 1.00 0.00 C ATOM 244 OG SER A 19 -5.249 8.455 -3.412 1.00 0.00 O ATOM 0 H SER A 19 -6.045 6.583 -4.129 1.00 0.00 H new ATOM 0 HA SER A 19 -4.520 7.426 -6.499 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.797 9.135 -4.723 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.443 9.252 -5.314 1.00 0.00 H new ATOM 0 HG SER A 19 -5.188 9.307 -2.931 1.00 0.00 H new ATOM 250 N SER A 20 -2.644 5.965 -5.977 1.00 0.00 N ATOM 251 CA SER A 20 -1.468 5.161 -5.725 1.00 0.00 C ATOM 252 C SER A 20 -0.299 6.021 -5.242 1.00 0.00 C ATOM 253 O SER A 20 0.496 5.590 -4.394 1.00 0.00 O ATOM 254 CB SER A 20 -1.109 4.382 -6.982 1.00 0.00 C ATOM 255 OG SER A 20 -2.233 3.615 -7.408 1.00 0.00 O ATOM 0 H SER A 20 -2.883 6.056 -6.964 1.00 0.00 H new ATOM 0 HA SER A 20 -1.687 4.453 -4.926 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.804 5.068 -7.772 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.262 3.725 -6.785 1.00 0.00 H new ATOM 0 HG SER A 20 -2.776 3.371 -6.630 1.00 0.00 H new ATOM 261 N SER A 21 -0.224 7.243 -5.741 1.00 0.00 N ATOM 262 CA SER A 21 0.805 8.160 -5.327 1.00 0.00 C ATOM 263 C SER A 21 0.552 8.588 -3.886 1.00 0.00 C ATOM 264 O SER A 21 1.469 8.648 -3.094 1.00 0.00 O ATOM 265 CB SER A 21 0.869 9.375 -6.271 1.00 0.00 C ATOM 266 OG SER A 21 1.890 10.300 -5.892 1.00 0.00 O ATOM 0 H SER A 21 -0.870 7.617 -6.436 1.00 0.00 H new ATOM 0 HA SER A 21 1.773 7.661 -5.378 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.051 9.032 -7.290 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.096 9.882 -6.273 1.00 0.00 H new ATOM 0 HG SER A 21 1.897 11.054 -6.518 1.00 0.00 H new ATOM 272 N LYS A 22 -0.708 8.821 -3.541 1.00 0.00 N ATOM 273 CA LYS A 22 -1.056 9.207 -2.180 1.00 0.00 C ATOM 274 C LYS A 22 -0.808 8.062 -1.228 1.00 0.00 C ATOM 275 O LYS A 22 -0.324 8.273 -0.129 1.00 0.00 O ATOM 276 CB LYS A 22 -2.496 9.676 -2.081 1.00 0.00 C ATOM 277 CG LYS A 22 -2.786 10.983 -2.801 1.00 0.00 C ATOM 278 CD LYS A 22 -2.058 12.152 -2.158 1.00 0.00 C ATOM 279 CE LYS A 22 -2.387 13.462 -2.853 1.00 0.00 C ATOM 280 NZ LYS A 22 -1.968 13.471 -4.272 1.00 0.00 N ATOM 0 H LYS A 22 -1.500 8.750 -4.179 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.416 10.044 -1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.146 8.901 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.756 9.791 -1.029 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.486 10.898 -3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.859 11.173 -2.792 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.332 12.218 -1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.983 11.978 -2.197 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.460 13.642 -2.793 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.897 14.282 -2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.041 14.437 -4.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.983 13.144 -4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.585 12.838 -4.820 1.00 0.00 H new ATOM 294 N CYS A 23 -1.149 6.866 -1.671 1.00 0.00 N ATOM 295 CA CYS A 23 -0.892 5.629 -0.940 1.00 0.00 C ATOM 296 C CYS A 23 0.581 5.545 -0.555 1.00 0.00 C ATOM 297 O CYS A 23 0.920 5.492 0.638 1.00 0.00 O ATOM 298 CB CYS A 23 -1.315 4.446 -1.821 1.00 0.00 C ATOM 299 SG CYS A 23 -0.831 2.769 -1.273 1.00 0.00 S ATOM 0 H CYS A 23 -1.621 6.719 -2.564 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.470 5.605 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.401 4.469 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.905 4.606 -2.818 1.00 0.00 H new ATOM 304 N SER A 24 1.451 5.630 -1.544 1.00 0.00 N ATOM 305 CA SER A 24 2.857 5.569 -1.296 1.00 0.00 C ATOM 306 C SER A 24 3.359 6.754 -0.503 1.00 0.00 C ATOM 307 O SER A 24 4.031 6.570 0.489 1.00 0.00 O ATOM 308 CB SER A 24 3.637 5.307 -2.586 1.00 0.00 C ATOM 309 OG SER A 24 3.111 6.073 -3.669 1.00 0.00 O ATOM 0 H SER A 24 1.196 5.742 -2.525 1.00 0.00 H new ATOM 0 HA SER A 24 3.043 4.710 -0.651 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.687 5.557 -2.436 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.593 4.246 -2.832 1.00 0.00 H new ATOM 0 HG SER A 24 2.235 5.717 -3.927 1.00 0.00 H new ATOM 315 N GLN A 25 2.972 7.956 -0.880 1.00 0.00 N ATOM 316 CA GLN A 25 3.414 9.136 -0.162 1.00 0.00 C ATOM 317 C GLN A 25 2.992 9.111 1.308 1.00 0.00 C ATOM 318 O GLN A 25 3.811 9.327 2.154 1.00 0.00 O ATOM 319 CB GLN A 25 2.943 10.433 -0.827 1.00 0.00 C ATOM 320 CG GLN A 25 3.589 10.717 -2.168 1.00 0.00 C ATOM 321 CD GLN A 25 5.075 10.926 -2.051 1.00 0.00 C ATOM 322 OE1 GLN A 25 5.854 9.990 -2.136 1.00 0.00 O ATOM 323 NE2 GLN A 25 5.481 12.138 -1.851 1.00 0.00 N ATOM 0 H GLN A 25 2.357 8.142 -1.673 1.00 0.00 H new ATOM 0 HA GLN A 25 4.503 9.115 -0.201 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.862 10.387 -0.960 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.147 11.267 -0.155 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.393 9.887 -2.847 1.00 0.00 H new ATOM 0 HG3 GLN A 25 3.133 11.604 -2.609 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.804 12.898 -1.785 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.478 12.333 -1.760 1.00 0.00 H new ATOM 332 N GLN A 26 1.739 8.779 1.595 1.00 0.00 N ATOM 333 CA GLN A 26 1.218 8.794 2.975 1.00 0.00 C ATOM 334 C GLN A 26 1.878 7.713 3.821 1.00 0.00 C ATOM 335 O GLN A 26 2.315 7.976 4.939 1.00 0.00 O ATOM 336 CB GLN A 26 -0.310 8.602 2.988 1.00 0.00 C ATOM 337 CG GLN A 26 -0.962 8.849 4.342 1.00 0.00 C ATOM 338 CD GLN A 26 -2.445 8.511 4.371 1.00 0.00 C ATOM 339 OE1 GLN A 26 -3.293 9.339 4.047 1.00 0.00 O ATOM 340 NE2 GLN A 26 -2.772 7.327 4.821 1.00 0.00 N ATOM 0 H GLN A 26 1.055 8.494 0.894 1.00 0.00 H new ATOM 0 HA GLN A 26 1.455 9.768 3.403 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.755 9.275 2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.539 7.586 2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.447 8.256 5.098 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.831 9.896 4.614 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.044 6.662 5.082 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.755 7.069 4.911 1.00 0.00 H new ATOM 349 N CYS A 27 1.976 6.533 3.271 1.00 0.00 N ATOM 350 CA CYS A 27 2.525 5.378 3.964 1.00 0.00 C ATOM 351 C CYS A 27 4.040 5.571 4.226 1.00 0.00 C ATOM 352 O CYS A 27 4.556 5.349 5.363 1.00 0.00 O ATOM 353 CB CYS A 27 2.252 4.148 3.091 1.00 0.00 C ATOM 354 SG CYS A 27 2.767 2.563 3.772 1.00 0.00 S ATOM 0 H CYS A 27 1.675 6.335 2.317 1.00 0.00 H new ATOM 0 HA CYS A 27 2.056 5.249 4.939 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.182 4.103 2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.753 4.289 2.133 1.00 0.00 H new ATOM 359 N LYS A 28 4.720 6.045 3.211 1.00 0.00 N ATOM 360 CA LYS A 28 6.149 6.299 3.236 1.00 0.00 C ATOM 361 C LYS A 28 6.463 7.573 4.033 1.00 0.00 C ATOM 362 O LYS A 28 7.579 7.775 4.493 1.00 0.00 O ATOM 363 CB LYS A 28 6.594 6.398 1.793 1.00 0.00 C ATOM 364 CG LYS A 28 8.033 6.693 1.509 1.00 0.00 C ATOM 365 CD LYS A 28 8.278 6.572 0.012 1.00 0.00 C ATOM 366 CE LYS A 28 7.453 7.555 -0.811 1.00 0.00 C ATOM 367 NZ LYS A 28 7.738 8.961 -0.482 1.00 0.00 N ATOM 0 H LYS A 28 4.287 6.273 2.316 1.00 0.00 H new ATOM 0 HA LYS A 28 6.690 5.497 3.739 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.346 5.456 1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.996 7.173 1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.286 7.696 1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.674 5.999 2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.336 6.736 -0.191 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.046 5.556 -0.307 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.650 7.388 -1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.394 7.357 -0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.186 9.583 -1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.477 9.146 0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.752 9.150 -0.614 1.00 0.00 H new ATOM 381 N ASP A 29 5.475 8.432 4.168 1.00 0.00 N ATOM 382 CA ASP A 29 5.597 9.630 5.005 1.00 0.00 C ATOM 383 C ASP A 29 5.428 9.241 6.446 1.00 0.00 C ATOM 384 O ASP A 29 6.069 9.794 7.340 1.00 0.00 O ATOM 385 CB ASP A 29 4.530 10.663 4.630 1.00 0.00 C ATOM 386 CG ASP A 29 4.511 11.879 5.515 1.00 0.00 C ATOM 387 OD1 ASP A 29 5.455 12.693 5.457 1.00 0.00 O ATOM 388 OD2 ASP A 29 3.532 12.048 6.273 1.00 0.00 O ATOM 0 H ASP A 29 4.569 8.331 3.710 1.00 0.00 H new ATOM 0 HA ASP A 29 6.580 10.072 4.847 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.693 10.980 3.600 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.550 10.186 4.666 1.00 0.00 H new ATOM 393 N ARG A 30 4.550 8.284 6.658 1.00 0.00 N ATOM 394 CA ARG A 30 4.256 7.779 7.942 1.00 0.00 C ATOM 395 C ARG A 30 5.466 7.056 8.567 1.00 0.00 C ATOM 396 O ARG A 30 6.073 7.598 9.499 1.00 0.00 O ATOM 397 CB ARG A 30 3.025 6.887 7.853 1.00 0.00 C ATOM 398 CG ARG A 30 2.576 6.305 9.153 1.00 0.00 C ATOM 399 CD ARG A 30 2.241 7.382 10.173 1.00 0.00 C ATOM 400 NE ARG A 30 1.182 8.288 9.712 1.00 0.00 N ATOM 401 CZ ARG A 30 0.706 9.322 10.419 1.00 0.00 C ATOM 402 NH1 ARG A 30 1.197 9.592 11.619 1.00 0.00 N ATOM 403 NH2 ARG A 30 -0.256 10.077 9.920 1.00 0.00 N ATOM 0 H ARG A 30 4.019 7.838 5.910 1.00 0.00 H new ATOM 0 HA ARG A 30 4.036 8.609 8.613 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.205 7.465 7.428 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.234 6.072 7.159 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.700 5.678 8.986 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.359 5.659 9.551 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.930 6.910 11.105 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.138 7.960 10.393 1.00 0.00 H new ATOM 0 HE ARG A 30 0.781 8.119 8.790 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.940 9.012 12.008 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.832 10.380 12.154 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.637 9.873 8.996 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.618 10.864 10.459 1.00 0.00 H new ATOM 417 N GLU A 31 5.840 5.865 8.049 1.00 0.00 N ATOM 418 CA GLU A 31 6.975 5.099 8.661 1.00 0.00 C ATOM 419 C GLU A 31 7.280 3.803 7.926 1.00 0.00 C ATOM 420 O GLU A 31 8.071 2.983 8.415 1.00 0.00 O ATOM 421 CB GLU A 31 6.654 4.707 10.131 1.00 0.00 C ATOM 422 CG GLU A 31 5.468 3.737 10.274 1.00 0.00 C ATOM 423 CD GLU A 31 5.273 3.237 11.679 1.00 0.00 C ATOM 424 OE1 GLU A 31 4.593 3.910 12.483 1.00 0.00 O ATOM 425 OE2 GLU A 31 5.801 2.164 12.020 1.00 0.00 O ATOM 0 H GLU A 31 5.401 5.419 7.243 1.00 0.00 H new ATOM 0 HA GLU A 31 7.834 5.767 8.600 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.539 4.252 10.576 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.441 5.612 10.700 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.557 4.237 9.944 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.622 2.886 9.611 1.00 0.00 H new ATOM 432 N HIS A 32 6.736 3.622 6.768 1.00 0.00 N ATOM 433 CA HIS A 32 6.770 2.295 6.199 1.00 0.00 C ATOM 434 C HIS A 32 7.978 1.966 5.333 1.00 0.00 C ATOM 435 O HIS A 32 9.010 1.558 5.864 1.00 0.00 O ATOM 436 CB HIS A 32 5.442 1.885 5.573 1.00 0.00 C ATOM 437 CG HIS A 32 4.289 1.875 6.558 1.00 0.00 C ATOM 438 ND1 HIS A 32 3.726 0.739 7.084 1.00 0.00 N ATOM 439 CD2 HIS A 32 3.583 2.912 7.084 1.00 0.00 C ATOM 440 CE1 HIS A 32 2.727 1.105 7.892 1.00 0.00 C ATOM 441 NE2 HIS A 32 2.598 2.422 7.925 1.00 0.00 N ATOM 0 H HIS A 32 6.276 4.339 6.207 1.00 0.00 H new ATOM 0 HA HIS A 32 6.920 1.652 7.067 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.207 2.569 4.757 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.546 0.892 5.137 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.020 -0.219 6.891 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.763 3.957 6.877 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.106 0.416 8.446 1.00 0.00 H new ATOM 449 N PHE A 33 7.884 2.140 4.027 1.00 0.00 N ATOM 450 CA PHE A 33 8.956 1.675 3.140 1.00 0.00 C ATOM 451 C PHE A 33 9.156 2.640 1.992 1.00 0.00 C ATOM 452 O PHE A 33 8.263 3.432 1.686 1.00 0.00 O ATOM 453 CB PHE A 33 8.617 0.279 2.566 1.00 0.00 C ATOM 454 CG PHE A 33 8.312 -0.774 3.601 1.00 0.00 C ATOM 455 CD1 PHE A 33 9.323 -1.333 4.363 1.00 0.00 C ATOM 456 CD2 PHE A 33 7.008 -1.196 3.814 1.00 0.00 C ATOM 457 CE1 PHE A 33 9.040 -2.287 5.319 1.00 0.00 C ATOM 458 CE2 PHE A 33 6.719 -2.151 4.766 1.00 0.00 C ATOM 459 CZ PHE A 33 7.735 -2.698 5.521 1.00 0.00 C ATOM 0 H PHE A 33 7.098 2.589 3.557 1.00 0.00 H new ATOM 0 HA PHE A 33 9.872 1.616 3.728 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.759 0.374 1.901 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.455 -0.061 1.958 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.345 -1.019 4.208 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.208 -0.771 3.226 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.838 -2.713 5.910 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.699 -2.470 4.920 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.512 -3.445 6.268 1.00 0.00 H new ATOM 469 N ALA A 34 10.294 2.532 1.314 1.00 0.00 N ATOM 470 CA ALA A 34 10.613 3.397 0.176 1.00 0.00 C ATOM 471 C ALA A 34 9.703 3.080 -1.007 1.00 0.00 C ATOM 472 O ALA A 34 9.326 3.960 -1.776 1.00 0.00 O ATOM 473 CB ALA A 34 12.071 3.256 -0.219 1.00 0.00 C ATOM 0 H ALA A 34 11.019 1.848 1.533 1.00 0.00 H new ATOM 0 HA ALA A 34 10.443 4.431 0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.283 3.908 -1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.705 3.536 0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.274 2.222 -0.497 1.00 0.00 H new ATOM 479 N TYR A 35 9.338 1.824 -1.133 1.00 0.00 N ATOM 480 CA TYR A 35 8.382 1.384 -2.150 1.00 0.00 C ATOM 481 C TYR A 35 7.012 1.296 -1.478 1.00 0.00 C ATOM 482 O TYR A 35 6.083 0.641 -1.980 1.00 0.00 O ATOM 483 CB TYR A 35 8.744 -0.023 -2.666 1.00 0.00 C ATOM 484 CG TYR A 35 10.134 -0.205 -3.242 1.00 0.00 C ATOM 485 CD1 TYR A 35 10.391 0.030 -4.583 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.175 -0.656 -2.449 1.00 0.00 C ATOM 487 CE1 TYR A 35 11.651 -0.181 -5.112 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.436 -0.858 -2.965 1.00 0.00 C ATOM 489 CZ TYR A 35 12.670 -0.623 -4.293 1.00 0.00 C ATOM 490 OH TYR A 35 13.920 -0.845 -4.810 1.00 0.00 O ATOM 0 H TYR A 35 9.689 1.072 -0.539 1.00 0.00 H new ATOM 0 HA TYR A 35 8.391 2.084 -2.986 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.623 -0.728 -1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 35 8.020 -0.300 -3.432 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.596 0.383 -5.224 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.995 -0.854 -1.403 1.00 0.00 H new ATOM 0 HE1 TYR A 35 11.837 -0.001 -6.161 1.00 0.00 H new ATOM 0 HE2 TYR A 35 13.236 -1.200 -2.325 1.00 0.00 H new ATOM 0 HH TYR A 35 14.519 -1.152 -4.098 1.00 0.00 H new ATOM 500 N GLY A 36 6.896 1.994 -0.355 1.00 0.00 N ATOM 501 CA GLY A 36 5.782 1.878 0.529 1.00 0.00 C ATOM 502 C GLY A 36 4.469 2.445 0.068 1.00 0.00 C ATOM 503 O GLY A 36 4.032 3.457 0.581 1.00 0.00 O ATOM 0 H GLY A 36 7.597 2.666 -0.042 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.634 0.820 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.046 2.363 1.469 1.00 0.00 H new ATOM 507 N GLY A 37 3.870 1.822 -0.911 1.00 0.00 N ATOM 508 CA GLY A 37 2.506 2.112 -1.223 1.00 0.00 C ATOM 509 C GLY A 37 2.137 1.861 -2.649 1.00 0.00 C ATOM 510 O GLY A 37 2.748 2.406 -3.572 1.00 0.00 O ATOM 0 H GLY A 37 4.307 1.114 -1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.862 1.510 -0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.305 3.157 -0.986 1.00 0.00 H new ATOM 514 N ALA A 38 1.174 1.010 -2.818 1.00 0.00 N ATOM 515 CA ALA A 38 0.578 0.707 -4.073 1.00 0.00 C ATOM 516 C ALA A 38 -0.840 0.242 -3.805 1.00 0.00 C ATOM 517 O ALA A 38 -1.101 -0.391 -2.772 1.00 0.00 O ATOM 518 CB ALA A 38 1.357 -0.384 -4.775 1.00 0.00 C ATOM 0 H ALA A 38 0.766 0.485 -2.045 1.00 0.00 H new ATOM 0 HA ALA A 38 0.579 1.587 -4.716 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.889 -0.605 -5.734 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.382 -0.051 -4.939 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.362 -1.282 -4.158 1.00 0.00 H new ATOM 524 N CYS A 39 -1.754 0.580 -4.672 1.00 0.00 N ATOM 525 CA CYS A 39 -3.109 0.124 -4.516 1.00 0.00 C ATOM 526 C CYS A 39 -3.166 -1.331 -4.932 1.00 0.00 C ATOM 527 O CYS A 39 -2.783 -1.682 -6.054 1.00 0.00 O ATOM 528 CB CYS A 39 -4.079 0.974 -5.347 1.00 0.00 C ATOM 529 SG CYS A 39 -4.095 2.762 -4.919 1.00 0.00 S ATOM 0 H CYS A 39 -1.588 1.166 -5.490 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.416 0.225 -3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.821 0.869 -6.401 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.086 0.576 -5.224 1.00 0.00 H new ATOM 534 N HIS A 40 -3.567 -2.172 -4.028 1.00 0.00 N ATOM 535 CA HIS A 40 -3.614 -3.580 -4.274 1.00 0.00 C ATOM 536 C HIS A 40 -4.993 -4.066 -3.867 1.00 0.00 C ATOM 537 O HIS A 40 -5.500 -3.693 -2.791 1.00 0.00 O ATOM 538 CB HIS A 40 -2.502 -4.255 -3.442 1.00 0.00 C ATOM 539 CG HIS A 40 -2.228 -5.713 -3.714 1.00 0.00 C ATOM 540 ND1 HIS A 40 -0.958 -6.225 -3.866 1.00 0.00 N ATOM 541 CD2 HIS A 40 -3.066 -6.776 -3.782 1.00 0.00 C ATOM 542 CE1 HIS A 40 -1.058 -7.549 -4.013 1.00 0.00 C ATOM 543 NE2 HIS A 40 -2.326 -7.937 -3.969 1.00 0.00 N ATOM 0 H HIS A 40 -3.872 -1.899 -3.094 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.447 -3.824 -5.323 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.577 -3.702 -3.602 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.758 -4.150 -2.388 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -0.092 -5.687 -3.866 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.142 -6.728 -3.703 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.219 -8.215 -4.149 1.00 0.00 H new ATOM 551 N TYR A 41 -5.624 -4.830 -4.729 1.00 0.00 N ATOM 552 CA TYR A 41 -6.941 -5.335 -4.450 1.00 0.00 C ATOM 553 C TYR A 41 -6.931 -6.315 -3.299 1.00 0.00 C ATOM 554 O TYR A 41 -6.093 -7.229 -3.224 1.00 0.00 O ATOM 555 CB TYR A 41 -7.611 -5.964 -5.685 1.00 0.00 C ATOM 556 CG TYR A 41 -9.021 -6.479 -5.398 1.00 0.00 C ATOM 557 CD1 TYR A 41 -10.102 -5.611 -5.367 1.00 0.00 C ATOM 558 CD2 TYR A 41 -9.260 -7.825 -5.134 1.00 0.00 C ATOM 559 CE1 TYR A 41 -11.371 -6.062 -5.083 1.00 0.00 C ATOM 560 CE2 TYR A 41 -10.528 -8.283 -4.855 1.00 0.00 C ATOM 561 CZ TYR A 41 -11.579 -7.398 -4.828 1.00 0.00 C ATOM 562 OH TYR A 41 -12.844 -7.850 -4.547 1.00 0.00 O ATOM 0 H TYR A 41 -5.242 -5.114 -5.631 1.00 0.00 H new ATOM 0 HA TYR A 41 -7.538 -4.470 -4.162 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -7.655 -5.224 -6.484 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -6.995 -6.788 -6.046 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -9.945 -4.562 -5.569 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -8.436 -8.523 -5.148 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -12.200 -5.370 -5.060 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -10.696 -9.332 -4.659 1.00 0.00 H new ATOM 0 HH TYR A 41 -12.819 -8.817 -4.392 1.00 0.00 H new ATOM 572 N GLN A 42 -7.828 -6.105 -2.413 1.00 0.00 N ATOM 573 CA GLN A 42 -8.058 -6.953 -1.310 1.00 0.00 C ATOM 574 C GLN A 42 -9.542 -7.143 -1.281 1.00 0.00 C ATOM 575 O GLN A 42 -10.256 -6.340 -1.860 1.00 0.00 O ATOM 576 CB GLN A 42 -7.580 -6.275 -0.030 1.00 0.00 C ATOM 577 CG GLN A 42 -7.781 -7.103 1.223 1.00 0.00 C ATOM 578 CD GLN A 42 -7.300 -6.411 2.464 1.00 0.00 C ATOM 579 OE1 GLN A 42 -6.147 -6.540 2.847 1.00 0.00 O ATOM 580 NE2 GLN A 42 -8.167 -5.669 3.097 1.00 0.00 N ATOM 0 H GLN A 42 -8.451 -5.298 -2.439 1.00 0.00 H new ATOM 0 HA GLN A 42 -7.526 -7.901 -1.389 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.520 -6.040 -0.131 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.107 -5.328 0.085 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.840 -7.338 1.331 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.254 -8.051 1.114 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.121 -5.587 2.745 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -7.891 -5.171 3.943 1.00 0.00 H new ATOM 589 N PHE A 43 -10.014 -8.180 -0.693 1.00 0.00 N ATOM 590 CA PHE A 43 -11.422 -8.341 -0.595 1.00 0.00 C ATOM 591 C PHE A 43 -11.903 -7.526 0.607 1.00 0.00 C ATOM 592 O PHE A 43 -11.295 -7.600 1.670 1.00 0.00 O ATOM 593 CB PHE A 43 -11.799 -9.821 -0.453 1.00 0.00 C ATOM 594 CG PHE A 43 -13.274 -10.079 -0.531 1.00 0.00 C ATOM 595 CD1 PHE A 43 -13.907 -10.145 -1.760 1.00 0.00 C ATOM 596 CD2 PHE A 43 -14.029 -10.241 0.615 1.00 0.00 C ATOM 597 CE1 PHE A 43 -15.259 -10.370 -1.843 1.00 0.00 C ATOM 598 CE2 PHE A 43 -15.383 -10.465 0.537 1.00 0.00 C ATOM 599 CZ PHE A 43 -15.999 -10.530 -0.694 1.00 0.00 C ATOM 0 H PHE A 43 -9.456 -8.924 -0.275 1.00 0.00 H new ATOM 0 HA PHE A 43 -11.906 -7.983 -1.504 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.298 -10.391 -1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.424 -10.192 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.331 -10.018 -2.665 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.550 -10.191 1.582 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -15.741 -10.421 -2.808 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -15.963 -10.590 1.439 1.00 0.00 H new ATOM 0 HZ PHE A 43 -17.063 -10.707 -0.757 1.00 0.00 H new ATOM 609 N PRO A 44 -12.959 -6.707 0.460 1.00 0.00 N ATOM 610 CA PRO A 44 -13.682 -6.509 -0.797 1.00 0.00 C ATOM 611 C PRO A 44 -13.280 -5.215 -1.541 1.00 0.00 C ATOM 612 O PRO A 44 -13.831 -4.899 -2.607 1.00 0.00 O ATOM 613 CB PRO A 44 -15.116 -6.379 -0.293 1.00 0.00 C ATOM 614 CG PRO A 44 -14.995 -5.690 1.042 1.00 0.00 C ATOM 615 CD PRO A 44 -13.591 -5.944 1.554 1.00 0.00 C ATOM 0 HA PRO A 44 -13.493 -7.307 -1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -15.727 -5.798 -0.984 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -15.590 -7.355 -0.192 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -15.180 -4.621 0.941 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.735 -6.076 1.742 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.061 -5.012 1.752 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.600 -6.510 2.486 1.00 0.00 H new ATOM 623 N SER A 45 -12.333 -4.493 -0.998 1.00 0.00 N ATOM 624 CA SER A 45 -11.957 -3.222 -1.547 1.00 0.00 C ATOM 625 C SER A 45 -10.441 -3.093 -1.772 1.00 0.00 C ATOM 626 O SER A 45 -9.630 -3.704 -1.053 1.00 0.00 O ATOM 627 CB SER A 45 -12.488 -2.118 -0.631 1.00 0.00 C ATOM 628 OG SER A 45 -12.180 -2.405 0.730 1.00 0.00 O ATOM 0 H SER A 45 -11.806 -4.770 -0.169 1.00 0.00 H new ATOM 0 HA SER A 45 -12.403 -3.127 -2.537 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.050 -1.161 -0.915 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.567 -2.024 -0.753 1.00 0.00 H new ATOM 0 HG SER A 45 -12.525 -1.688 1.302 1.00 0.00 H new ATOM 634 N VAL A 46 -10.074 -2.322 -2.778 1.00 0.00 N ATOM 635 CA VAL A 46 -8.681 -2.046 -3.090 1.00 0.00 C ATOM 636 C VAL A 46 -8.084 -1.211 -1.964 1.00 0.00 C ATOM 637 O VAL A 46 -8.585 -0.130 -1.668 1.00 0.00 O ATOM 638 CB VAL A 46 -8.549 -1.264 -4.430 1.00 0.00 C ATOM 639 CG1 VAL A 46 -7.091 -1.017 -4.776 1.00 0.00 C ATOM 640 CG2 VAL A 46 -9.238 -2.000 -5.569 1.00 0.00 C ATOM 0 H VAL A 46 -10.736 -1.866 -3.406 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.151 -2.993 -3.192 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.043 -0.302 -4.294 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -7.028 -0.469 -5.716 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.623 -0.433 -3.984 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.574 -1.971 -4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -9.128 -1.429 -6.491 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -8.783 -2.983 -5.695 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -10.297 -2.117 -5.339 1.00 0.00 H new ATOM 650 N LYS A 47 -7.031 -1.695 -1.353 1.00 0.00 N ATOM 651 CA LYS A 47 -6.440 -1.009 -0.234 1.00 0.00 C ATOM 652 C LYS A 47 -4.959 -0.723 -0.513 1.00 0.00 C ATOM 653 O LYS A 47 -4.396 -1.235 -1.481 1.00 0.00 O ATOM 654 CB LYS A 47 -6.674 -1.812 1.071 1.00 0.00 C ATOM 655 CG LYS A 47 -6.177 -1.118 2.337 1.00 0.00 C ATOM 656 CD LYS A 47 -6.642 -1.794 3.605 1.00 0.00 C ATOM 657 CE LYS A 47 -8.150 -1.673 3.786 1.00 0.00 C ATOM 658 NZ LYS A 47 -8.594 -2.155 5.108 1.00 0.00 N ATOM 0 H LYS A 47 -6.565 -2.564 -1.614 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.923 -0.042 -0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.741 -2.010 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.178 -2.778 0.982 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.087 -1.091 2.325 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.522 -0.084 2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.362 -2.847 3.580 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.136 -1.349 4.462 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.446 -0.631 3.663 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.655 -2.242 3.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.626 -2.053 5.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.335 -3.156 5.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.134 -1.595 5.854 1.00 0.00 H new ATOM 672 N CYS A 48 -4.365 0.118 0.293 1.00 0.00 N ATOM 673 CA CYS A 48 -3.000 0.537 0.140 1.00 0.00 C ATOM 674 C CYS A 48 -2.066 -0.486 0.768 1.00 0.00 C ATOM 675 O CYS A 48 -2.067 -0.698 2.000 1.00 0.00 O ATOM 676 CB CYS A 48 -2.835 1.910 0.799 1.00 0.00 C ATOM 677 SG CYS A 48 -1.191 2.676 0.706 1.00 0.00 S ATOM 0 H CYS A 48 -4.832 0.541 1.095 1.00 0.00 H new ATOM 0 HA CYS A 48 -2.745 0.613 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.553 2.593 0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.106 1.816 1.851 1.00 0.00 H new ATOM 682 N PHE A 49 -1.334 -1.163 -0.074 1.00 0.00 N ATOM 683 CA PHE A 49 -0.349 -2.112 0.353 1.00 0.00 C ATOM 684 C PHE A 49 0.998 -1.521 0.111 1.00 0.00 C ATOM 685 O PHE A 49 1.328 -1.114 -1.003 1.00 0.00 O ATOM 686 CB PHE A 49 -0.468 -3.462 -0.367 1.00 0.00 C ATOM 687 CG PHE A 49 -1.659 -4.308 0.033 1.00 0.00 C ATOM 688 CD1 PHE A 49 -2.956 -3.848 -0.111 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.465 -5.570 0.562 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.027 -4.623 0.260 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.534 -6.351 0.937 1.00 0.00 C ATOM 692 CZ PHE A 49 -3.817 -5.877 0.786 1.00 0.00 C ATOM 0 H PHE A 49 -1.407 -1.068 -1.087 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.507 -2.316 1.412 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.518 -3.279 -1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.441 -4.034 -0.183 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.129 -2.864 -0.522 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.461 -5.948 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.033 -4.249 0.139 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.366 -7.335 1.349 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.658 -6.488 1.080 1.00 0.00 H new ATOM 702 N CYS A 50 1.752 -1.450 1.123 1.00 0.00 N ATOM 703 CA CYS A 50 3.026 -0.862 1.055 1.00 0.00 C ATOM 704 C CYS A 50 4.054 -1.926 0.817 1.00 0.00 C ATOM 705 O CYS A 50 4.263 -2.817 1.642 1.00 0.00 O ATOM 706 CB CYS A 50 3.259 -0.058 2.310 1.00 0.00 C ATOM 707 SG CYS A 50 1.987 1.235 2.485 1.00 0.00 S ATOM 0 H CYS A 50 1.501 -1.805 2.046 1.00 0.00 H new ATOM 0 HA CYS A 50 3.103 -0.170 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.239 -0.716 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.248 0.399 2.278 1.00 0.00 H new ATOM 712 N LYS A 51 4.631 -1.867 -0.348 1.00 0.00 N ATOM 713 CA LYS A 51 5.584 -2.832 -0.800 1.00 0.00 C ATOM 714 C LYS A 51 6.897 -2.650 -0.081 1.00 0.00 C ATOM 715 O LYS A 51 7.494 -1.580 -0.132 1.00 0.00 O ATOM 716 CB LYS A 51 5.811 -2.669 -2.301 1.00 0.00 C ATOM 717 CG LYS A 51 4.541 -2.726 -3.147 1.00 0.00 C ATOM 718 CD LYS A 51 4.843 -2.538 -4.634 1.00 0.00 C ATOM 719 CE LYS A 51 5.467 -1.174 -4.930 1.00 0.00 C ATOM 720 NZ LYS A 51 5.787 -1.005 -6.361 1.00 0.00 N ATOM 0 H LYS A 51 4.445 -1.127 -1.025 1.00 0.00 H new ATOM 0 HA LYS A 51 5.195 -3.828 -0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.307 -1.715 -2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.492 -3.450 -2.639 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.045 -3.685 -2.995 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.848 -1.953 -2.816 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.519 -3.325 -4.968 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.922 -2.646 -5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.780 -0.387 -4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.376 -1.057 -4.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.208 -0.066 -6.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.462 -1.739 -6.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.917 -1.090 -6.924 1.00 0.00 H new ATOM 734 N ARG A 52 7.312 -3.654 0.618 1.00 0.00 N ATOM 735 CA ARG A 52 8.612 -3.636 1.211 1.00 0.00 C ATOM 736 C ARG A 52 9.557 -4.334 0.287 1.00 0.00 C ATOM 737 O ARG A 52 9.134 -5.189 -0.498 1.00 0.00 O ATOM 738 CB ARG A 52 8.660 -4.322 2.566 1.00 0.00 C ATOM 739 CG ARG A 52 8.232 -5.765 2.573 1.00 0.00 C ATOM 740 CD ARG A 52 8.838 -6.481 3.752 1.00 0.00 C ATOM 741 NE ARG A 52 10.300 -6.550 3.598 1.00 0.00 N ATOM 742 CZ ARG A 52 11.175 -6.880 4.542 1.00 0.00 C ATOM 743 NH1 ARG A 52 10.769 -7.159 5.777 1.00 0.00 N ATOM 744 NH2 ARG A 52 12.468 -6.905 4.242 1.00 0.00 N ATOM 0 H ARG A 52 6.770 -4.500 0.794 1.00 0.00 H new ATOM 0 HA ARG A 52 8.887 -2.593 1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.678 -4.261 2.950 1.00 0.00 H new ATOM 0 HB3 ARG A 52 8.025 -3.769 3.258 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.145 -5.829 2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.541 -6.248 1.646 1.00 0.00 H new ATOM 0 HD2 ARG A 52 8.585 -5.959 4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 52 8.424 -7.486 3.830 1.00 0.00 H new ATOM 0 HE ARG A 52 10.678 -6.323 2.678 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.776 -7.121 6.008 1.00 0.00 H new ATOM 0 HH12 ARG A 52 11.450 -7.411 6.493 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.777 -6.673 3.298 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.152 -7.156 4.955 1.00 0.00 H new ATOM 758 N GLN A 53 10.799 -4.010 0.377 1.00 0.00 N ATOM 759 CA GLN A 53 11.789 -4.638 -0.437 1.00 0.00 C ATOM 760 C GLN A 53 12.169 -5.962 0.209 1.00 0.00 C ATOM 761 O GLN A 53 12.397 -6.027 1.431 1.00 0.00 O ATOM 762 CB GLN A 53 13.003 -3.736 -0.562 1.00 0.00 C ATOM 763 CG GLN A 53 14.046 -4.226 -1.539 1.00 0.00 C ATOM 764 CD GLN A 53 15.291 -3.372 -1.527 1.00 0.00 C ATOM 765 OE1 GLN A 53 15.649 -2.785 -0.505 1.00 0.00 O ATOM 766 NE2 GLN A 53 15.959 -3.283 -2.642 1.00 0.00 N ATOM 0 H GLN A 53 11.161 -3.302 1.016 1.00 0.00 H new ATOM 0 HA GLN A 53 11.398 -4.818 -1.438 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.673 -2.743 -0.869 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.464 -3.629 0.420 1.00 0.00 H new ATOM 0 HG2 GLN A 53 14.312 -5.255 -1.297 1.00 0.00 H new ATOM 0 HG3 GLN A 53 13.624 -4.234 -2.544 1.00 0.00 H new ATOM 0 HE21 GLN A 53 15.636 -3.782 -3.471 1.00 0.00 H new ATOM 0 HE22 GLN A 53 16.805 -2.715 -2.686 1.00 0.00 H new ATOM 775 N CYS A 54 12.174 -7.003 -0.560 1.00 0.00 N ATOM 776 CA CYS A 54 12.524 -8.294 -0.057 1.00 0.00 C ATOM 777 C CYS A 54 13.690 -8.831 -0.863 1.00 0.00 C ATOM 778 O CYS A 54 13.488 -9.596 -1.820 1.00 0.00 O ATOM 779 CB CYS A 54 11.299 -9.227 -0.100 1.00 0.00 C ATOM 780 SG CYS A 54 9.876 -8.606 0.888 1.00 0.00 S ATOM 781 OXT CYS A 54 14.839 -8.409 -0.593 1.00 0.00 O ATOM 0 H CYS A 54 11.936 -6.984 -1.552 1.00 0.00 H new ATOM 0 HA CYS A 54 12.834 -8.229 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.985 -9.355 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 54 11.587 -10.211 0.270 1.00 0.00 H new TER 786 CYS A 54