USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 440 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 ASN : amide:sc= -2.01! C(o=-2!,f=-4.5!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.589 F(o=-1.4,f=-0.59) USER MOD Single : A 21 ASN : amide:sc= -5.05! C(o=-5.1!,f=-12!) USER MOD Single : A 22 GLN : amide:sc= -0.629 X(o=-0.63,f=-0.14) USER MOD Single : A 23 THR OG1 : rot -121:sc= -1.6! USER MOD Single : A 24 SER OG : rot -8:sc= 1.01 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -5.89! C(o=-5.9!,f=-9!) USER MOD Single : A 41 HIS : no HD1:sc= -3.12 K(o=-3.1,f=-4.1!) USER MOD Single : A 44 GLN :FLIP amide:sc= -2.59! C(o=-5.5!,f=-2.6!) USER MOD Single : A 45 MET CE :methyl 164:sc= -5.62! (180deg=-6.33!) USER MOD Single : A 48 ASN : amide:sc= -0.196 K(o=-0.2,f=-1.6) USER MOD Single : A 49 GLN : amide:sc= -0.0778 X(o=-0.078,f=-0.006) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot -138:sc= 0.0496 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 -2.445 -4.487 21.894 1.00 0.00 N ATOM 67 CA VAL A 5 -2.531 -4.631 20.447 1.00 0.00 C ATOM 68 C VAL A 5 -3.982 -4.560 19.948 1.00 0.00 C ATOM 69 O VAL A 5 -4.810 -5.415 20.237 1.00 0.00 O ATOM 70 CB VAL A 5 -1.960 -5.989 20.072 1.00 0.00 C ATOM 71 CG1 VAL A 5 -1.946 -6.217 18.560 1.00 0.00 C ATOM 72 CG2 VAL A 5 -0.574 -6.201 20.681 1.00 0.00 C ATOM 0 HA VAL A 5 -1.975 -3.815 19.987 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.628 -6.738 20.497 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.529 -7.201 18.344 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.964 -6.162 18.174 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.335 -5.451 18.082 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.196 -7.182 20.393 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.105 -5.429 20.318 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.641 -6.143 21.767 1.00 0.00 H new ATOM 82 N ASP A 6 -4.217 -3.483 19.184 1.00 0.00 N ATOM 83 CA ASP A 6 -5.390 -2.670 19.465 1.00 0.00 C ATOM 84 C ASP A 6 -6.594 -3.565 19.806 1.00 0.00 C ATOM 85 O ASP A 6 -6.799 -3.949 20.951 1.00 0.00 O ATOM 86 CB ASP A 6 -5.659 -1.683 18.323 1.00 0.00 C ATOM 87 CG ASP A 6 -5.717 -0.262 18.891 1.00 0.00 C ATOM 88 OD1 ASP A 6 -4.685 0.237 19.336 1.00 0.00 O ATOM 89 OD2 ASP A 6 -6.796 0.329 18.879 1.00 0.00 O ATOM 0 H ASP A 6 -3.637 -3.172 18.405 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.203 -2.058 20.347 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.873 -1.755 17.571 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -6.598 -1.928 17.828 1.00 0.00 H new ATOM 94 N PRO A 7 -7.379 -3.878 18.752 1.00 0.00 N ATOM 95 CA PRO A 7 -7.059 -4.928 17.797 1.00 0.00 C ATOM 96 C PRO A 7 -5.644 -4.826 17.220 1.00 0.00 C ATOM 97 O PRO A 7 -4.792 -5.677 17.442 1.00 0.00 O ATOM 98 CB PRO A 7 -8.097 -4.772 16.681 1.00 0.00 C ATOM 99 CG PRO A 7 -9.128 -3.737 17.152 1.00 0.00 C ATOM 100 CD PRO A 7 -8.631 -3.187 18.491 1.00 0.00 C ATOM 0 HA PRO A 7 -7.088 -5.901 18.288 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.620 -4.445 15.757 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.580 -5.726 16.470 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.232 -2.936 16.421 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.111 -4.195 17.264 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -8.481 -2.108 18.441 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -9.355 -3.372 19.285 1.00 0.00 H new ATOM 108 N CYS A 8 -5.461 -3.730 16.463 1.00 0.00 N ATOM 109 CA CYS A 8 -4.310 -3.638 15.595 1.00 0.00 C ATOM 110 C CYS A 8 -3.183 -2.932 16.359 1.00 0.00 C ATOM 111 O CYS A 8 -2.499 -3.543 17.171 1.00 0.00 O ATOM 112 CB CYS A 8 -4.740 -2.971 14.288 1.00 0.00 C ATOM 113 SG CYS A 8 -3.967 -3.724 12.845 1.00 0.00 S ATOM 0 H CYS A 8 -6.086 -2.924 16.444 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.909 -4.611 15.310 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.824 -3.034 14.191 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.484 -1.912 14.323 1.00 0.00 H new ATOM 118 N PHE A 9 -3.051 -1.621 16.071 1.00 0.00 N ATOM 119 CA PHE A 9 -1.958 -0.820 16.598 1.00 0.00 C ATOM 120 C PHE A 9 -0.763 -1.655 17.024 1.00 0.00 C ATOM 121 O PHE A 9 -0.182 -1.508 18.091 1.00 0.00 O ATOM 122 CB PHE A 9 -2.513 -0.048 17.761 1.00 0.00 C ATOM 123 CG PHE A 9 -1.530 0.922 18.349 1.00 0.00 C ATOM 124 CD1 PHE A 9 -0.493 1.502 17.536 1.00 0.00 C ATOM 125 CD2 PHE A 9 -1.624 1.281 19.741 1.00 0.00 C ATOM 126 CE1 PHE A 9 0.438 2.441 18.105 1.00 0.00 C ATOM 127 CE2 PHE A 9 -0.696 2.220 20.313 1.00 0.00 C ATOM 128 CZ PHE A 9 0.334 2.802 19.494 1.00 0.00 C ATOM 0 H PHE A 9 -3.697 -1.105 15.473 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.581 -0.159 15.818 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.401 0.495 17.438 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.831 -0.747 18.534 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.413 1.231 16.494 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.395 0.843 20.358 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.213 2.874 17.490 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.772 2.488 21.356 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.029 3.510 19.922 1.00 0.00 H new ATOM 138 N ARG A 10 -0.469 -2.539 16.075 1.00 0.00 N ATOM 139 CA ARG A 10 0.635 -3.461 16.266 1.00 0.00 C ATOM 140 C ARG A 10 0.823 -4.502 15.149 1.00 0.00 C ATOM 141 O ARG A 10 1.830 -5.195 15.077 1.00 0.00 O ATOM 142 CB ARG A 10 0.498 -4.118 17.613 1.00 0.00 C ATOM 143 CG ARG A 10 1.690 -3.698 18.432 1.00 0.00 C ATOM 144 CD ARG A 10 3.032 -4.100 17.819 1.00 0.00 C ATOM 145 NE ARG A 10 2.978 -5.460 17.322 1.00 0.00 N ATOM 146 CZ ARG A 10 4.048 -5.923 16.650 1.00 0.00 C ATOM 147 NH1 ARG A 10 4.523 -5.246 15.608 1.00 0.00 N ATOM 148 NH2 ARG A 10 4.635 -7.055 17.028 1.00 0.00 N ATOM 0 H ARG A 10 -0.967 -2.633 15.190 1.00 0.00 H new ATOM 0 HA ARG A 10 1.546 -2.864 16.219 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.429 -3.813 18.098 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.463 -5.203 17.511 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.669 -2.616 18.559 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.609 -4.137 19.426 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.285 -3.420 17.006 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.821 -4.011 18.566 1.00 0.00 H new ATOM 0 HE ARG A 10 2.158 -6.046 17.476 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.076 -4.376 15.318 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.334 -5.597 15.099 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.274 -7.574 17.829 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.446 -7.404 16.517 1.00 0.00 H new ATOM 162 N ALA A 11 -0.208 -4.557 14.298 1.00 0.00 N ATOM 163 CA ALA A 11 -0.873 -5.835 14.105 1.00 0.00 C ATOM 164 C ALA A 11 0.159 -6.905 13.739 1.00 0.00 C ATOM 165 O ALA A 11 0.603 -7.686 14.571 1.00 0.00 O ATOM 166 CB ALA A 11 -1.929 -5.722 13.013 1.00 0.00 C ATOM 0 H ALA A 11 -0.580 -3.773 13.761 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.367 -6.122 15.033 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.419 -6.687 12.879 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.670 -4.975 13.299 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.455 -5.423 12.078 1.00 0.00 H new ATOM 172 N ASN A 12 0.500 -6.883 12.437 1.00 0.00 N ATOM 173 CA ASN A 12 1.766 -6.284 12.062 1.00 0.00 C ATOM 174 C ASN A 12 1.726 -5.870 10.588 1.00 0.00 C ATOM 175 O ASN A 12 2.577 -6.247 9.791 1.00 0.00 O ATOM 176 CB ASN A 12 2.899 -7.285 12.299 1.00 0.00 C ATOM 177 CG ASN A 12 4.180 -6.547 12.695 1.00 0.00 C ATOM 178 OD1 ASN A 12 4.854 -6.893 13.657 1.00 0.00 O ATOM 179 ND2 ASN A 12 4.463 -5.510 11.885 1.00 0.00 N ATOM 0 H ASN A 12 -0.060 -7.256 11.671 1.00 0.00 H new ATOM 0 HA ASN A 12 1.943 -5.398 12.672 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.617 -7.986 13.084 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.072 -7.871 11.396 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.295 -4.944 12.053 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.846 -5.290 11.103 1.00 0.00 H new ATOM 186 N CYS A 13 0.684 -5.069 10.281 1.00 0.00 N ATOM 187 CA CYS A 13 0.807 -3.994 9.310 1.00 0.00 C ATOM 188 C CYS A 13 2.266 -3.563 9.131 1.00 0.00 C ATOM 189 O CYS A 13 2.903 -2.982 10.002 1.00 0.00 O ATOM 190 CB CYS A 13 -0.102 -2.826 9.703 1.00 0.00 C ATOM 191 SG CYS A 13 -1.774 -3.424 10.036 1.00 0.00 S ATOM 0 H CYS A 13 -0.243 -5.157 10.697 1.00 0.00 H new ATOM 0 HA CYS A 13 0.477 -4.361 8.338 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.296 -2.326 10.586 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.125 -2.087 8.902 1.00 0.00 H new ATOM 196 N GLU A 14 2.730 -3.938 7.931 1.00 0.00 N ATOM 197 CA GLU A 14 3.968 -3.379 7.418 1.00 0.00 C ATOM 198 C GLU A 14 3.973 -1.851 7.567 1.00 0.00 C ATOM 199 O GLU A 14 4.613 -1.302 8.455 1.00 0.00 O ATOM 200 CB GLU A 14 4.170 -3.807 5.967 1.00 0.00 C ATOM 201 CG GLU A 14 5.637 -3.739 5.542 1.00 0.00 C ATOM 202 CD GLU A 14 5.885 -2.462 4.737 1.00 0.00 C ATOM 203 OE1 GLU A 14 6.208 -1.441 5.342 1.00 0.00 O ATOM 204 OE2 GLU A 14 5.753 -2.504 3.515 1.00 0.00 O ATOM 0 H GLU A 14 2.272 -4.611 7.316 1.00 0.00 H new ATOM 0 HA GLU A 14 4.804 -3.764 8.002 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.803 -4.825 5.836 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.575 -3.167 5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.281 -3.756 6.421 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.892 -4.613 4.943 1.00 0.00 H new ATOM 211 N TYR A 15 3.227 -1.200 6.652 1.00 0.00 N ATOM 212 CA TYR A 15 2.504 -0.020 7.091 1.00 0.00 C ATOM 213 C TYR A 15 1.569 -0.393 8.243 1.00 0.00 C ATOM 214 O TYR A 15 1.959 -1.021 9.217 1.00 0.00 O ATOM 215 CB TYR A 15 1.798 0.652 5.905 1.00 0.00 C ATOM 216 CG TYR A 15 1.551 2.109 6.186 1.00 0.00 C ATOM 217 CD1 TYR A 15 2.619 3.059 6.007 1.00 0.00 C ATOM 218 CD2 TYR A 15 0.261 2.571 6.634 1.00 0.00 C ATOM 219 CE1 TYR A 15 2.402 4.457 6.274 1.00 0.00 C ATOM 220 CE2 TYR A 15 0.041 3.968 6.902 1.00 0.00 C ATOM 221 CZ TYR A 15 1.113 4.909 6.725 1.00 0.00 C ATOM 222 OH TYR A 15 0.907 6.248 6.992 1.00 0.00 O ATOM 0 H TYR A 15 3.120 -1.458 5.671 1.00 0.00 H new ATOM 0 HA TYR A 15 3.196 0.727 7.480 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.407 0.548 5.007 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.851 0.150 5.707 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.588 2.721 5.671 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.545 1.865 6.769 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.206 5.165 6.136 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.928 4.309 7.236 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.018 6.384 7.286 1.00 0.00 H new ATOM 232 N GLN A 16 0.323 0.060 8.074 1.00 0.00 N ATOM 233 CA GLN A 16 -0.502 0.200 9.253 1.00 0.00 C ATOM 234 C GLN A 16 -1.865 -0.463 9.063 1.00 0.00 C ATOM 235 O GLN A 16 -2.065 -1.362 8.257 1.00 0.00 O ATOM 236 CB GLN A 16 -0.672 1.679 9.587 1.00 0.00 C ATOM 237 CG GLN A 16 -0.754 1.883 11.101 1.00 0.00 C ATOM 238 CD GLN A 16 -0.218 3.267 11.469 1.00 0.00 C ATOM 239 OE1 GLN A 16 0.795 3.411 12.143 1.00 0.00 O ATOM 240 NE2 GLN A 16 -0.970 4.268 10.978 1.00 0.00 N ATOM 0 H GLN A 16 -0.107 0.319 7.186 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.004 -0.304 10.082 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.166 2.247 9.183 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.576 2.063 9.113 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.787 1.783 11.435 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.177 1.112 11.612 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.801 4.058 10.425 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.710 5.237 11.159 1.00 0.00 H new ATOM 249 N CYS A 17 -2.756 0.056 9.917 1.00 0.00 N ATOM 250 CA CYS A 17 -4.060 -0.554 10.046 1.00 0.00 C ATOM 251 C CYS A 17 -5.144 0.484 9.762 1.00 0.00 C ATOM 252 O CYS A 17 -4.873 1.658 9.537 1.00 0.00 O ATOM 253 CB CYS A 17 -4.231 -1.140 11.444 1.00 0.00 C ATOM 254 SG CYS A 17 -4.922 -2.799 11.317 1.00 0.00 S ATOM 0 H CYS A 17 -2.595 0.872 10.507 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.151 -1.364 9.322 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.270 -1.173 11.957 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.888 -0.505 12.039 1.00 0.00 H new ATOM 259 N GLN A 18 -6.384 -0.030 9.790 1.00 0.00 N ATOM 260 CA GLN A 18 -7.515 0.854 9.688 1.00 0.00 C ATOM 261 C GLN A 18 -7.838 1.509 11.043 1.00 0.00 C ATOM 262 O GLN A 18 -8.309 2.639 11.104 1.00 0.00 O ATOM 263 CB GLN A 18 -8.697 0.017 9.204 1.00 0.00 C ATOM 264 CG GLN A 18 -9.117 0.301 7.760 1.00 0.00 C ATOM 265 CD GLN A 18 -9.095 1.804 7.470 1.00 0.00 C ATOM 266 OE1 GLN A 18 -7.996 2.194 6.800 1.00 0.00 O flip ATOM 267 NE2 GLN A 18 -10.004 2.544 7.825 1.00 0.00 N flip ATOM 0 H GLN A 18 -6.607 -1.021 9.880 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.298 1.664 8.991 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.442 -1.039 9.295 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.548 0.197 9.860 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.446 -0.216 7.074 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.118 -0.093 7.584 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.804 2.163 8.331 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.961 3.541 7.615 1.00 0.00 H new ATOM 276 N PRO A 19 -7.564 0.747 12.131 1.00 0.00 N ATOM 277 CA PRO A 19 -8.009 -0.629 12.286 1.00 0.00 C ATOM 278 C PRO A 19 -9.474 -0.873 11.970 1.00 0.00 C ATOM 279 O PRO A 19 -10.362 -0.121 12.348 1.00 0.00 O ATOM 280 CB PRO A 19 -7.803 -0.950 13.757 1.00 0.00 C ATOM 281 CG PRO A 19 -6.879 0.137 14.321 1.00 0.00 C ATOM 282 CD PRO A 19 -6.833 1.260 13.278 1.00 0.00 C ATOM 0 HA PRO A 19 -7.447 -1.246 11.584 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.755 -0.962 14.287 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.358 -1.938 13.879 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.255 0.509 15.274 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.881 -0.261 14.506 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.291 2.172 13.661 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.806 1.507 13.011 1.00 0.00 H new ATOM 290 N LEU A 20 -9.617 -1.981 11.224 1.00 0.00 N ATOM 291 CA LEU A 20 -10.737 -2.896 11.334 1.00 0.00 C ATOM 292 C LEU A 20 -11.419 -2.899 9.966 1.00 0.00 C ATOM 293 O LEU A 20 -11.232 -3.737 9.095 1.00 0.00 O ATOM 294 CB LEU A 20 -11.719 -2.516 12.455 1.00 0.00 C ATOM 295 CG LEU A 20 -13.009 -3.331 12.419 1.00 0.00 C ATOM 296 CD1 LEU A 20 -12.896 -4.577 13.301 1.00 0.00 C ATOM 297 CD2 LEU A 20 -14.200 -2.475 12.851 1.00 0.00 C ATOM 0 H LEU A 20 -8.937 -2.260 10.517 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.383 -3.890 11.608 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -11.233 -2.658 13.420 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.963 -1.457 12.374 1.00 0.00 H new ATOM 0 HG LEU A 20 -13.172 -3.657 11.392 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.829 -5.140 13.257 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.078 -5.202 12.944 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.701 -4.277 14.331 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -15.110 -3.074 12.818 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -14.039 -2.114 13.867 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -14.301 -1.625 12.176 1.00 0.00 H new ATOM 309 N ASN A 21 -12.136 -1.784 9.878 1.00 0.00 N ATOM 310 CA ASN A 21 -13.552 -1.732 9.560 1.00 0.00 C ATOM 311 C ASN A 21 -13.880 -2.595 8.347 1.00 0.00 C ATOM 312 O ASN A 21 -13.492 -2.305 7.222 1.00 0.00 O ATOM 313 CB ASN A 21 -13.952 -0.282 9.279 1.00 0.00 C ATOM 314 CG ASN A 21 -15.010 0.186 10.280 1.00 0.00 C ATOM 315 OD1 ASN A 21 -15.293 -0.463 11.280 1.00 0.00 O ATOM 316 ND2 ASN A 21 -15.568 1.359 9.930 1.00 0.00 N ATOM 0 H ASN A 21 -11.730 -0.861 10.032 1.00 0.00 H new ATOM 0 HA ASN A 21 -14.111 -2.119 10.412 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.075 0.362 9.341 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.340 -0.196 8.264 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -16.289 1.776 10.518 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.270 1.831 9.077 1.00 0.00 H new ATOM 322 N GLN A 22 -14.630 -3.669 8.666 1.00 0.00 N ATOM 323 CA GLN A 22 -15.038 -4.616 7.639 1.00 0.00 C ATOM 324 C GLN A 22 -13.982 -4.719 6.532 1.00 0.00 C ATOM 325 O GLN A 22 -14.291 -4.794 5.349 1.00 0.00 O ATOM 326 CB GLN A 22 -16.388 -4.199 7.052 1.00 0.00 C ATOM 327 CG GLN A 22 -16.320 -2.836 6.364 1.00 0.00 C ATOM 328 CD GLN A 22 -17.407 -2.736 5.291 1.00 0.00 C ATOM 329 OE1 GLN A 22 -18.212 -1.813 5.271 1.00 0.00 O ATOM 330 NE2 GLN A 22 -17.372 -3.749 4.406 1.00 0.00 N ATOM 0 H GLN A 22 -14.954 -3.889 9.608 1.00 0.00 H new ATOM 0 HA GLN A 22 -15.138 -5.599 8.098 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -16.719 -4.950 6.335 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -17.134 -4.167 7.846 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -16.449 -2.042 7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -15.338 -2.696 5.912 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -16.666 -4.480 4.495 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -18.051 -3.786 3.646 1.00 0.00 H new ATOM 339 N THR A 23 -12.722 -4.716 7.004 1.00 0.00 N ATOM 340 CA THR A 23 -12.048 -5.998 7.127 1.00 0.00 C ATOM 341 C THR A 23 -12.387 -6.728 8.426 1.00 0.00 C ATOM 342 O THR A 23 -12.538 -7.943 8.485 1.00 0.00 O ATOM 343 CB THR A 23 -10.537 -5.830 6.963 1.00 0.00 C ATOM 344 OG1 THR A 23 -10.253 -4.546 6.467 1.00 0.00 O ATOM 345 CG2 THR A 23 -9.945 -6.879 6.021 1.00 0.00 C ATOM 0 H THR A 23 -12.188 -3.894 7.287 1.00 0.00 H new ATOM 0 HA THR A 23 -12.419 -6.629 6.319 1.00 0.00 H new ATOM 0 HB THR A 23 -10.083 -5.964 7.945 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.770 -4.623 5.618 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.870 -6.723 5.933 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.136 -7.875 6.420 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.407 -6.787 5.038 1.00 0.00 H new ATOM 353 N SER A 24 -12.489 -5.876 9.442 1.00 0.00 N ATOM 354 CA SER A 24 -11.790 -6.116 10.666 1.00 0.00 C ATOM 355 C SER A 24 -10.383 -6.631 10.380 1.00 0.00 C ATOM 356 O SER A 24 -10.123 -7.468 9.524 1.00 0.00 O ATOM 357 CB SER A 24 -12.627 -6.996 11.571 1.00 0.00 C ATOM 358 OG SER A 24 -12.746 -8.306 11.076 1.00 0.00 O ATOM 0 H SER A 24 -13.049 -5.024 9.427 1.00 0.00 H new ATOM 0 HA SER A 24 -11.643 -5.187 11.218 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.178 -7.024 12.564 1.00 0.00 H new ATOM 0 HB3 SER A 24 -13.620 -6.560 11.682 1.00 0.00 H new ATOM 0 HG SER A 24 -12.361 -8.352 10.176 1.00 0.00 H new ATOM 364 N TYR A 25 -9.521 -6.027 11.201 1.00 0.00 N ATOM 365 CA TYR A 25 -8.520 -5.093 10.708 1.00 0.00 C ATOM 366 C TYR A 25 -7.494 -5.814 9.840 1.00 0.00 C ATOM 367 O TYR A 25 -7.353 -7.030 9.852 1.00 0.00 O ATOM 368 CB TYR A 25 -7.825 -4.480 11.931 1.00 0.00 C ATOM 369 CG TYR A 25 -7.084 -5.525 12.719 1.00 0.00 C ATOM 370 CD1 TYR A 25 -5.782 -5.976 12.291 1.00 0.00 C ATOM 371 CD2 TYR A 25 -7.676 -6.103 13.898 1.00 0.00 C ATOM 372 CE1 TYR A 25 -5.095 -7.010 13.017 1.00 0.00 C ATOM 373 CE2 TYR A 25 -6.991 -7.135 14.629 1.00 0.00 C ATOM 374 CZ TYR A 25 -5.701 -7.592 14.185 1.00 0.00 C ATOM 375 OH TYR A 25 -5.047 -8.588 14.879 1.00 0.00 O ATOM 0 H TYR A 25 -9.500 -6.172 12.210 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.991 -4.323 10.098 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.130 -3.705 11.607 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.565 -3.997 12.569 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.321 -5.534 11.420 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.642 -5.759 14.236 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.125 -7.349 12.686 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.444 -7.566 15.510 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.595 -8.869 15.642 1.00 0.00 H new ATOM 385 N LEU A 26 -6.797 -4.949 9.090 1.00 0.00 N ATOM 386 CA LEU A 26 -6.397 -5.388 7.777 1.00 0.00 C ATOM 387 C LEU A 26 -4.866 -5.456 7.716 1.00 0.00 C ATOM 388 O LEU A 26 -4.225 -6.038 8.582 1.00 0.00 O ATOM 389 CB LEU A 26 -7.128 -4.476 6.788 1.00 0.00 C ATOM 390 CG LEU A 26 -6.691 -3.017 6.782 1.00 0.00 C ATOM 391 CD1 LEU A 26 -7.375 -2.246 5.653 1.00 0.00 C ATOM 392 CD2 LEU A 26 -6.981 -2.378 8.119 1.00 0.00 C ATOM 0 H LEU A 26 -6.520 -4.005 9.359 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.686 -6.404 7.509 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.994 -4.879 5.784 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.195 -4.515 7.008 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.616 -2.982 6.607 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.046 -1.207 5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.111 -2.694 4.695 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.456 -2.287 5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.664 -1.335 8.100 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.051 -2.428 8.322 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.438 -2.909 8.901 1.00 0.00 H new ATOM 404 N CYS A 27 -4.329 -4.847 6.654 1.00 0.00 N ATOM 405 CA CYS A 27 -3.440 -3.726 6.913 1.00 0.00 C ATOM 406 C CYS A 27 -3.437 -2.746 5.738 1.00 0.00 C ATOM 407 O CYS A 27 -3.432 -3.119 4.571 1.00 0.00 O ATOM 408 CB CYS A 27 -2.028 -4.219 7.170 1.00 0.00 C ATOM 409 SG CYS A 27 -1.865 -5.026 8.780 1.00 0.00 S ATOM 0 H CYS A 27 -4.482 -5.092 5.676 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.806 -3.207 7.799 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.741 -4.919 6.385 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.337 -3.378 7.116 1.00 0.00 H new ATOM 414 N VAL A 28 -3.442 -1.467 6.151 1.00 0.00 N ATOM 415 CA VAL A 28 -3.292 -0.423 5.155 1.00 0.00 C ATOM 416 C VAL A 28 -1.848 -0.369 4.671 1.00 0.00 C ATOM 417 O VAL A 28 -0.940 -0.964 5.236 1.00 0.00 O ATOM 418 CB VAL A 28 -3.663 0.964 5.686 1.00 0.00 C ATOM 419 CG1 VAL A 28 -5.071 1.363 5.244 1.00 0.00 C ATOM 420 CG2 VAL A 28 -3.506 1.093 7.202 1.00 0.00 C ATOM 0 H VAL A 28 -3.543 -1.154 7.116 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.974 -0.675 4.343 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.949 1.659 5.246 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -5.308 2.352 5.635 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -5.119 1.382 4.155 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -5.791 0.639 5.626 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.785 2.100 7.512 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.152 0.368 7.698 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.469 0.903 7.478 1.00 0.00 H new ATOM 430 N CYS A 29 -1.726 0.394 3.571 1.00 0.00 N ATOM 431 CA CYS A 29 -0.633 1.327 3.481 1.00 0.00 C ATOM 432 C CYS A 29 -1.163 2.667 2.957 1.00 0.00 C ATOM 433 O CYS A 29 -2.332 3.011 3.075 1.00 0.00 O ATOM 434 CB CYS A 29 0.400 0.719 2.527 1.00 0.00 C ATOM 435 SG CYS A 29 1.288 -0.649 3.325 1.00 0.00 S ATOM 0 H CYS A 29 -2.355 0.374 2.768 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.170 1.511 4.451 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.098 0.359 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.109 1.486 2.215 1.00 0.00 H new ATOM 440 N ALA A 30 -0.188 3.375 2.378 1.00 0.00 N ATOM 441 CA ALA A 30 -0.461 4.673 1.784 1.00 0.00 C ATOM 442 C ALA A 30 -1.356 4.537 0.547 1.00 0.00 C ATOM 443 O ALA A 30 -0.876 4.208 -0.530 1.00 0.00 O ATOM 444 CB ALA A 30 0.870 5.276 1.335 1.00 0.00 C ATOM 0 H ALA A 30 0.783 3.070 2.312 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.966 5.298 2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.693 6.253 0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.528 5.387 2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.339 4.618 0.603 1.00 0.00 H new ATOM 450 N GLU A 31 -2.655 4.837 0.776 1.00 0.00 N ATOM 451 CA GLU A 31 -3.680 3.814 0.590 1.00 0.00 C ATOM 452 C GLU A 31 -3.947 3.388 -0.865 1.00 0.00 C ATOM 453 O GLU A 31 -4.916 2.701 -1.163 1.00 0.00 O ATOM 454 CB GLU A 31 -4.979 4.362 1.170 1.00 0.00 C ATOM 455 CG GLU A 31 -5.830 3.263 1.806 1.00 0.00 C ATOM 456 CD GLU A 31 -7.310 3.651 1.749 1.00 0.00 C ATOM 457 OE1 GLU A 31 -7.737 4.459 2.572 1.00 0.00 O ATOM 458 OE2 GLU A 31 -8.017 3.141 0.882 1.00 0.00 O ATOM 0 H GLU A 31 -2.999 5.748 1.079 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.310 2.919 1.090 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.750 5.122 1.917 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.550 4.852 0.381 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.672 2.320 1.283 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.525 3.108 2.841 1.00 0.00 H new ATOM 465 N GLY A 32 -3.037 3.835 -1.734 1.00 0.00 N ATOM 466 CA GLY A 32 -2.759 3.058 -2.934 1.00 0.00 C ATOM 467 C GLY A 32 -1.394 2.352 -2.847 1.00 0.00 C ATOM 468 O GLY A 32 -0.676 2.208 -3.830 1.00 0.00 O ATOM 0 H GLY A 32 -2.501 4.697 -1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.545 2.316 -3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.776 3.713 -3.805 1.00 0.00 H new ATOM 472 N PHE A 33 -1.098 1.928 -1.604 1.00 0.00 N ATOM 473 CA PHE A 33 -0.157 0.875 -1.328 1.00 0.00 C ATOM 474 C PHE A 33 -0.958 -0.265 -0.694 1.00 0.00 C ATOM 475 O PHE A 33 -1.701 -0.073 0.261 1.00 0.00 O ATOM 476 CB PHE A 33 0.896 1.470 -0.390 1.00 0.00 C ATOM 477 CG PHE A 33 2.065 2.013 -1.154 1.00 0.00 C ATOM 478 CD1 PHE A 33 1.898 3.137 -2.040 1.00 0.00 C ATOM 479 CD2 PHE A 33 3.368 1.422 -0.994 1.00 0.00 C ATOM 480 CE1 PHE A 33 3.030 3.679 -2.745 1.00 0.00 C ATOM 481 CE2 PHE A 33 4.501 1.959 -1.699 1.00 0.00 C ATOM 482 CZ PHE A 33 4.331 3.088 -2.574 1.00 0.00 C ATOM 0 H PHE A 33 -1.522 2.325 -0.766 1.00 0.00 H new ATOM 0 HA PHE A 33 0.357 0.481 -2.205 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.447 2.265 0.205 1.00 0.00 H new ATOM 0 HB3 PHE A 33 1.239 0.705 0.307 1.00 0.00 H new ATOM 0 HD1 PHE A 33 0.920 3.574 -2.176 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.495 0.571 -0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.903 4.528 -3.401 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.477 1.515 -1.572 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.181 3.493 -3.103 1.00 0.00 H new ATOM 492 N ALA A 34 -0.788 -1.450 -1.302 1.00 0.00 N ATOM 493 CA ALA A 34 -1.881 -2.399 -1.209 1.00 0.00 C ATOM 494 C ALA A 34 -1.525 -3.683 -1.960 1.00 0.00 C ATOM 495 O ALA A 34 -0.663 -3.706 -2.830 1.00 0.00 O ATOM 496 CB ALA A 34 -3.155 -1.765 -1.771 1.00 0.00 C ATOM 0 H ALA A 34 0.035 -1.750 -1.824 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.055 -2.658 -0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.977 -2.477 -1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.400 -0.871 -1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.997 -1.494 -2.815 1.00 0.00 H new ATOM 502 N PRO A 35 -2.241 -4.757 -1.558 1.00 0.00 N ATOM 503 CA PRO A 35 -1.673 -6.094 -1.496 1.00 0.00 C ATOM 504 C PRO A 35 -0.984 -6.486 -2.802 1.00 0.00 C ATOM 505 O PRO A 35 -1.559 -7.119 -3.679 1.00 0.00 O ATOM 506 CB PRO A 35 -2.854 -7.025 -1.210 1.00 0.00 C ATOM 507 CG PRO A 35 -4.080 -6.137 -0.957 1.00 0.00 C ATOM 508 CD PRO A 35 -3.651 -4.687 -1.208 1.00 0.00 C ATOM 0 HA PRO A 35 -0.903 -6.153 -0.727 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.030 -7.693 -2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.648 -7.653 -0.343 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -4.900 -6.416 -1.619 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -4.440 -6.260 0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -4.234 -4.238 -2.013 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.806 -4.072 -0.321 1.00 0.00 H new ATOM 516 N ILE A 36 0.290 -6.056 -2.858 1.00 0.00 N ATOM 517 CA ILE A 36 1.284 -6.752 -3.664 1.00 0.00 C ATOM 518 C ILE A 36 0.951 -8.259 -3.757 1.00 0.00 C ATOM 519 O ILE A 36 0.152 -8.778 -2.987 1.00 0.00 O ATOM 520 CB ILE A 36 2.656 -6.477 -3.028 1.00 0.00 C ATOM 521 CG1 ILE A 36 3.809 -7.288 -3.610 1.00 0.00 C ATOM 522 CG2 ILE A 36 2.581 -6.605 -1.504 1.00 0.00 C ATOM 523 CD1 ILE A 36 4.090 -8.482 -2.726 1.00 0.00 C ATOM 0 H ILE A 36 0.643 -5.240 -2.358 1.00 0.00 H new ATOM 0 HA ILE A 36 1.290 -6.391 -4.693 1.00 0.00 H new ATOM 0 HB ILE A 36 2.897 -5.446 -3.287 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.560 -7.620 -4.618 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.700 -6.665 -3.690 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.563 -6.407 -1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.861 -5.886 -1.113 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.266 -7.614 -1.239 1.00 0.00 H new ATOM 0 HD11 ILE A 36 4.914 -9.059 -3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.358 -8.140 -1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.201 -9.109 -2.668 1.00 0.00 H new ATOM 535 N PRO A 37 1.588 -8.928 -4.753 1.00 0.00 N ATOM 536 CA PRO A 37 2.025 -10.318 -4.646 1.00 0.00 C ATOM 537 C PRO A 37 2.553 -10.833 -3.308 1.00 0.00 C ATOM 538 O PRO A 37 3.634 -11.405 -3.242 1.00 0.00 O ATOM 539 CB PRO A 37 3.188 -10.393 -5.625 1.00 0.00 C ATOM 540 CG PRO A 37 3.000 -9.241 -6.624 1.00 0.00 C ATOM 541 CD PRO A 37 1.893 -8.347 -6.056 1.00 0.00 C ATOM 0 HA PRO A 37 1.142 -10.933 -4.819 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.140 -10.300 -5.102 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.199 -11.354 -6.140 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.926 -8.680 -6.747 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.724 -9.622 -7.607 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.226 -7.314 -5.962 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.016 -8.341 -6.703 1.00 0.00 H new ATOM 549 N HIS A 38 1.731 -10.616 -2.271 1.00 0.00 N ATOM 550 CA HIS A 38 1.249 -11.723 -1.470 1.00 0.00 C ATOM 551 C HIS A 38 0.572 -11.180 -0.216 1.00 0.00 C ATOM 552 O HIS A 38 -0.556 -10.704 -0.224 1.00 0.00 O ATOM 553 CB HIS A 38 2.319 -12.794 -1.183 1.00 0.00 C ATOM 554 CG HIS A 38 3.689 -12.316 -0.775 1.00 0.00 C ATOM 555 ND1 HIS A 38 4.778 -13.212 -0.361 1.00 0.00 N ATOM 556 CD2 HIS A 38 4.180 -11.066 -0.705 1.00 0.00 C ATOM 557 CE1 HIS A 38 5.819 -12.422 -0.053 1.00 0.00 C ATOM 558 NE2 HIS A 38 5.557 -11.113 -0.190 1.00 0.00 N ATOM 0 H HIS A 38 1.397 -9.697 -1.980 1.00 0.00 H new ATOM 0 HA HIS A 38 0.504 -12.266 -2.052 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.941 -13.445 -0.394 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.429 -13.408 -2.077 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.749 -14.231 -0.317 1.00 0.00 H new ATOM 0 HD2 HIS A 38 3.647 -10.169 -0.983 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.775 -12.803 0.274 1.00 0.00 H new ATOM 566 N GLU A 39 1.369 -11.301 0.843 1.00 0.00 N ATOM 567 CA GLU A 39 0.780 -11.501 2.150 1.00 0.00 C ATOM 568 C GLU A 39 -0.394 -10.529 2.328 1.00 0.00 C ATOM 569 O GLU A 39 -0.291 -9.346 2.029 1.00 0.00 O ATOM 570 CB GLU A 39 1.827 -11.263 3.235 1.00 0.00 C ATOM 571 CG GLU A 39 3.099 -12.080 3.011 1.00 0.00 C ATOM 572 CD GLU A 39 3.310 -13.045 4.181 1.00 0.00 C ATOM 573 OE1 GLU A 39 3.090 -12.643 5.322 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.694 -14.188 3.937 1.00 0.00 O ATOM 0 H GLU A 39 2.388 -11.265 0.820 1.00 0.00 H new ATOM 0 HA GLU A 39 0.418 -12.526 2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.080 -10.203 3.265 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.403 -11.516 4.207 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.024 -12.637 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.957 -11.415 2.917 1.00 0.00 H new ATOM 581 N PRO A 40 -1.521 -11.085 2.828 1.00 0.00 N ATOM 582 CA PRO A 40 -2.574 -10.277 3.420 1.00 0.00 C ATOM 583 C PRO A 40 -2.062 -9.500 4.633 1.00 0.00 C ATOM 584 O PRO A 40 -2.528 -9.669 5.753 1.00 0.00 O ATOM 585 CB PRO A 40 -3.653 -11.273 3.856 1.00 0.00 C ATOM 586 CG PRO A 40 -3.174 -12.675 3.449 1.00 0.00 C ATOM 587 CD PRO A 40 -1.793 -12.512 2.809 1.00 0.00 C ATOM 0 HA PRO A 40 -2.949 -9.539 2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.813 -11.219 4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.606 -11.040 3.381 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.121 -13.331 4.318 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.872 -13.132 2.747 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.035 -13.063 3.366 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.785 -12.899 1.790 1.00 0.00 H new ATOM 595 N HIS A 41 -1.073 -8.639 4.330 1.00 0.00 N ATOM 596 CA HIS A 41 -1.164 -7.285 4.863 1.00 0.00 C ATOM 597 C HIS A 41 -0.809 -6.188 3.848 1.00 0.00 C ATOM 598 O HIS A 41 -1.139 -5.022 4.025 1.00 0.00 O ATOM 599 CB HIS A 41 -0.289 -7.136 6.110 1.00 0.00 C ATOM 600 CG HIS A 41 1.066 -7.772 5.971 1.00 0.00 C ATOM 601 ND1 HIS A 41 1.327 -9.157 5.555 1.00 0.00 N ATOM 602 CD2 HIS A 41 2.262 -7.198 6.197 1.00 0.00 C ATOM 603 CE1 HIS A 41 2.661 -9.299 5.561 1.00 0.00 C ATOM 604 NE2 HIS A 41 3.319 -8.188 5.935 1.00 0.00 N ATOM 0 H HIS A 41 -0.255 -8.844 3.756 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.214 -7.143 5.120 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -0.163 -6.076 6.331 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -0.805 -7.580 6.961 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.420 -6.179 6.518 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.159 -10.219 5.291 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.327 -8.060 6.019 1.00 0.00 H new ATOM 612 N ARG A 42 -0.126 -6.631 2.788 1.00 0.00 N ATOM 613 CA ARG A 42 0.968 -5.809 2.316 1.00 0.00 C ATOM 614 C ARG A 42 0.468 -4.693 1.426 1.00 0.00 C ATOM 615 O ARG A 42 -0.631 -4.690 0.883 1.00 0.00 O ATOM 616 CB ARG A 42 2.019 -6.572 1.524 1.00 0.00 C ATOM 617 CG ARG A 42 3.105 -7.128 2.429 1.00 0.00 C ATOM 618 CD ARG A 42 3.761 -8.362 1.814 1.00 0.00 C ATOM 619 NE ARG A 42 5.188 -8.145 1.674 1.00 0.00 N ATOM 620 CZ ARG A 42 6.016 -8.811 2.499 1.00 0.00 C ATOM 621 NH1 ARG A 42 6.431 -10.033 2.178 1.00 0.00 N ATOM 622 NH2 ARG A 42 6.421 -8.248 3.633 1.00 0.00 N ATOM 0 H ARG A 42 -0.300 -7.496 2.276 1.00 0.00 H new ATOM 0 HA ARG A 42 1.428 -5.424 3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.544 -7.389 0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.466 -5.912 0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.860 -6.363 2.607 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.677 -7.385 3.398 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.577 -9.234 2.442 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.319 -8.572 0.840 1.00 0.00 H new ATOM 0 HE ARG A 42 5.554 -7.505 0.969 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.122 -10.464 1.307 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.059 -10.539 2.803 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.104 -7.310 3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.049 -8.754 4.258 1.00 0.00 H new ATOM 636 N CYS A 43 1.408 -3.749 1.348 1.00 0.00 N ATOM 637 CA CYS A 43 1.599 -2.994 0.134 1.00 0.00 C ATOM 638 C CYS A 43 2.821 -3.513 -0.619 1.00 0.00 C ATOM 639 O CYS A 43 3.651 -4.243 -0.090 1.00 0.00 O ATOM 640 CB CYS A 43 1.766 -1.532 0.509 1.00 0.00 C ATOM 641 SG CYS A 43 2.737 -1.209 1.997 1.00 0.00 S ATOM 0 H CYS A 43 2.038 -3.499 2.110 1.00 0.00 H new ATOM 0 HA CYS A 43 0.738 -3.104 -0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.234 -1.013 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.776 -1.095 0.642 1.00 0.00 H new ATOM 646 N GLN A 44 2.865 -3.077 -1.886 1.00 0.00 N ATOM 647 CA GLN A 44 4.160 -2.887 -2.503 1.00 0.00 C ATOM 648 C GLN A 44 3.955 -2.496 -3.959 1.00 0.00 C ATOM 649 O GLN A 44 4.072 -3.300 -4.876 1.00 0.00 O ATOM 650 CB GLN A 44 4.983 -4.168 -2.435 1.00 0.00 C ATOM 651 CG GLN A 44 6.284 -3.971 -1.655 1.00 0.00 C ATOM 652 CD GLN A 44 6.223 -4.738 -0.333 1.00 0.00 C ATOM 653 OE1 GLN A 44 6.304 -6.071 -0.495 1.00 0.00 O flip ATOM 654 NE2 GLN A 44 6.113 -4.165 0.744 1.00 0.00 N flip ATOM 0 H GLN A 44 2.056 -2.862 -2.469 1.00 0.00 H new ATOM 0 HA GLN A 44 4.697 -2.103 -1.970 1.00 0.00 H new ATOM 0 HB2 GLN A 44 4.393 -4.954 -1.964 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.213 -4.505 -3.446 1.00 0.00 H new ATOM 0 HG2 GLN A 44 7.130 -4.319 -2.248 1.00 0.00 H new ATOM 0 HG3 GLN A 44 6.445 -2.910 -1.462 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.058 -3.147 0.777 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.076 -4.706 1.608 1.00 0.00 H new ATOM 663 N MET A 45 3.640 -1.201 -4.098 1.00 0.00 N ATOM 664 CA MET A 45 2.305 -0.730 -3.758 1.00 0.00 C ATOM 665 C MET A 45 1.228 -1.749 -4.168 1.00 0.00 C ATOM 666 O MET A 45 1.509 -2.874 -4.562 1.00 0.00 O ATOM 667 CB MET A 45 2.059 0.617 -4.444 1.00 0.00 C ATOM 668 CG MET A 45 2.732 0.702 -5.815 1.00 0.00 C ATOM 669 SD MET A 45 2.653 -0.873 -6.683 1.00 0.00 S ATOM 670 CE MET A 45 3.550 -0.380 -8.163 1.00 0.00 C ATOM 0 H MET A 45 4.279 -0.481 -4.436 1.00 0.00 H new ATOM 0 HA MET A 45 2.241 -0.609 -2.677 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.986 0.774 -4.558 1.00 0.00 H new ATOM 0 HB3 MET A 45 2.432 1.420 -3.808 1.00 0.00 H new ATOM 0 HG2 MET A 45 2.247 1.474 -6.413 1.00 0.00 H new ATOM 0 HG3 MET A 45 3.773 1.000 -5.693 1.00 0.00 H new ATOM 0 HE1 MET A 45 3.864 -1.268 -8.711 1.00 0.00 H new ATOM 0 HE2 MET A 45 2.902 0.227 -8.796 1.00 0.00 H new ATOM 0 HE3 MET A 45 4.428 0.201 -7.880 1.00 0.00 H new ATOM 680 N PHE A 46 -0.030 -1.278 -4.059 1.00 0.00 N ATOM 681 CA PHE A 46 -0.951 -1.639 -5.118 1.00 0.00 C ATOM 682 C PHE A 46 -0.304 -1.331 -6.476 1.00 0.00 C ATOM 683 O PHE A 46 0.038 -0.195 -6.781 1.00 0.00 O ATOM 684 CB PHE A 46 -2.254 -0.856 -4.913 1.00 0.00 C ATOM 685 CG PHE A 46 -3.170 -0.904 -6.102 1.00 0.00 C ATOM 686 CD1 PHE A 46 -2.911 -0.074 -7.251 1.00 0.00 C ATOM 687 CD2 PHE A 46 -4.321 -1.769 -6.097 1.00 0.00 C ATOM 688 CE1 PHE A 46 -3.799 -0.103 -8.383 1.00 0.00 C ATOM 689 CE2 PHE A 46 -5.211 -1.800 -7.227 1.00 0.00 C ATOM 690 CZ PHE A 46 -4.951 -0.966 -8.369 1.00 0.00 C ATOM 0 H PHE A 46 -0.398 -0.694 -3.308 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.181 -2.704 -5.096 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -2.777 -1.256 -4.044 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -2.014 0.184 -4.690 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.046 0.573 -7.263 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.517 -2.398 -5.241 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.601 0.522 -9.242 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.074 -2.449 -7.217 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.620 -0.987 -9.216 1.00 0.00 H new ATOM 700 N CYS A 47 -0.159 -2.416 -7.259 0.60 0.34 N ATOM 701 CA CYS A 47 -0.211 -2.226 -8.697 0.80 0.59 C ATOM 702 C CYS A 47 -1.011 -3.360 -9.346 1.30 0.67 C ATOM 703 O CYS A 47 -0.457 -4.316 -9.876 1.90 0.91 O ATOM 704 CB CYS A 47 1.199 -2.186 -9.278 0.60 0.04 C ATOM 705 SG CYS A 47 1.252 -2.579 -11.043 1.30 0.09 S ATOM 0 H CYS A 47 -0.014 -3.372 -6.936 0.60 0.34 H new ATOM 0 HA CYS A 47 -0.703 -1.276 -8.906 0.80 0.59 H new ATOM 0 HB2 CYS A 47 1.622 -1.194 -9.120 0.60 0.04 H new ATOM 0 HB3 CYS A 47 1.829 -2.891 -8.736 0.60 0.04 H new ATOM 710 N ASN A 48 -2.343 -3.190 -9.269 1.70 0.68 N ATOM 711 CA ASN A 48 -3.186 -4.222 -9.844 2.30 0.15 C ATOM 712 C ASN A 48 -3.197 -4.089 -11.367 1.90 0.99 C ATOM 713 O ASN A 48 -3.493 -3.039 -11.924 2.30 0.81 O ATOM 714 CB ASN A 48 -4.607 -4.109 -9.291 3.00 0.40 C ATOM 715 CG ASN A 48 -5.461 -5.272 -9.804 3.70 0.96 C ATOM 716 OD1 ASN A 48 -5.775 -5.373 -10.983 4.40 0.38 O ATOM 717 ND2 ASN A 48 -5.808 -6.136 -8.832 4.10 0.67 N ATOM 0 H ASN A 48 -2.824 -2.398 -8.842 1.70 0.68 H new ATOM 0 HA ASN A 48 -2.787 -5.200 -9.577 2.30 0.15 H new ATOM 0 HB2 ASN A 48 -4.584 -4.117 -8.201 3.00 0.40 H new ATOM 0 HB3 ASN A 48 -5.050 -3.160 -9.594 3.00 0.40 H new ATOM 0 HD21 ASN A 48 -6.377 -6.952 -9.055 4.10 0.67 H new ATOM 0 HD22 ASN A 48 -5.502 -5.974 -7.873 4.10 0.67 H new ATOM 723 N GLN A 49 -2.853 -5.228 -11.994 2.00 0.52 N ATOM 724 CA GLN A 49 -2.334 -5.141 -13.344 2.00 0.59 C ATOM 725 C GLN A 49 -3.492 -5.190 -14.344 1.80 0.11 C ATOM 726 O GLN A 49 -4.533 -5.785 -14.097 2.20 0.31 O ATOM 727 CB GLN A 49 -1.362 -6.295 -13.596 2.20 0.61 C ATOM 728 CG GLN A 49 -0.468 -6.565 -12.384 2.70 0.04 C ATOM 729 CD GLN A 49 0.856 -7.181 -12.842 3.40 0.16 C ATOM 730 OE1 GLN A 49 1.162 -8.336 -12.574 3.70 0.55 O ATOM 731 NE2 GLN A 49 1.614 -6.325 -13.550 4.00 0.27 N ATOM 0 H GLN A 49 -2.924 -6.167 -11.602 2.00 0.52 H new ATOM 0 HA GLN A 49 -1.801 -4.199 -13.471 2.00 0.59 H new ATOM 0 HB2 GLN A 49 -1.924 -7.196 -13.840 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -0.740 -6.063 -14.461 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -0.280 -5.636 -11.845 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -0.973 -7.239 -11.692 2.70 0.04 H new ATOM 0 HE21 GLN A 49 1.282 -5.377 -13.728 4.00 0.27 H new ATOM 0 HE22 GLN A 49 2.521 -6.624 -13.909 4.00 0.27 H new ATOM 740 N THR A 50 -3.236 -4.522 -15.483 1.70 0.28 N ATOM 741 CA THR A 50 -2.502 -5.207 -16.530 1.80 0.04 C ATOM 742 C THR A 50 -1.310 -4.353 -16.963 1.50 0.34 C ATOM 743 O THR A 50 -1.345 -3.657 -17.971 2.20 0.08 O ATOM 744 CB THR A 50 -3.421 -5.472 -17.722 1.90 0.49 C ATOM 745 OG1 THR A 50 -4.236 -6.584 -17.451 2.20 0.18 O ATOM 746 CG2 THR A 50 -2.631 -5.722 -19.006 2.30 0.14 C ATOM 0 H THR A 50 -3.514 -3.562 -15.685 1.70 0.28 H new ATOM 0 HA THR A 50 -2.137 -6.161 -16.150 1.80 0.04 H new ATOM 0 HB THR A 50 -4.033 -4.583 -17.873 1.90 0.49 H new ATOM 0 HG1 THR A 50 -4.826 -6.751 -18.216 2.20 0.18 H new ATOM 0 HG21 THR A 50 -3.322 -5.906 -19.828 2.30 0.14 H new ATOM 0 HG22 THR A 50 -2.021 -4.848 -19.234 2.30 0.14 H new ATOM 0 HG23 THR A 50 -1.986 -6.590 -18.873 2.30 0.14 H new ATOM 754 N ALA A 51 -0.259 -4.456 -16.129 0.80 0.30 N ATOM 755 CA ALA A 51 0.446 -3.252 -15.723 0.60 0.51 C ATOM 756 C ALA A 51 -0.537 -2.098 -15.500 0.60 0.98 C ATOM 757 O ALA A 51 -1.309 -1.726 -16.376 1.10 0.12 O ATOM 758 CB ALA A 51 1.468 -2.866 -16.790 0.70 0.54 C ATOM 0 H ALA A 51 0.101 -5.328 -15.742 0.80 0.30 H new ATOM 0 HA ALA A 51 0.962 -3.452 -14.784 0.60 0.51 H new ATOM 0 HB1 ALA A 51 1.994 -1.963 -16.480 0.70 0.54 H new ATOM 0 HB2 ALA A 51 2.185 -3.677 -16.918 0.70 0.54 H new ATOM 0 HB3 ALA A 51 0.956 -2.682 -17.735 0.70 0.54 H new ATOM 764 N CYS A 52 -0.448 -1.568 -14.268 0.70 0.27 N ATOM 765 CA CYS A 52 0.375 -0.392 -14.076 0.80 0.02 C ATOM 766 C CYS A 52 1.764 -0.630 -14.668 0.80 0.59 C ATOM 767 O CYS A 52 2.488 -1.538 -14.278 1.20 0.63 O ATOM 768 CB CYS A 52 0.495 -0.092 -12.582 0.90 0.08 C ATOM 769 SG CYS A 52 1.967 -0.846 -11.849 1.00 0.07 S ATOM 0 H CYS A 52 -0.916 -1.924 -13.435 0.70 0.27 H new ATOM 0 HA CYS A 52 -0.086 0.457 -14.580 0.80 0.02 H new ATOM 0 HB2 CYS A 52 0.528 0.987 -12.431 0.90 0.08 H new ATOM 0 HB3 CYS A 52 -0.393 -0.458 -12.067 0.90 0.08 H new ATOM 774 N PRO A 53 2.091 0.248 -15.639 0.60 0.92 N ATOM 775 CA PRO A 53 3.398 0.869 -15.727 0.70 0.78 C ATOM 776 C PRO A 53 3.489 2.126 -14.869 0.80 0.36 C ATOM 777 O PRO A 53 2.506 2.654 -14.365 1.60 0.16 O ATOM 778 CB PRO A 53 3.518 1.321 -17.177 0.90 0.47 C ATOM 779 CG PRO A 53 2.085 1.382 -17.707 0.90 0.25 C ATOM 780 CD PRO A 53 1.210 0.573 -16.746 0.80 0.10 C ATOM 0 HA PRO A 53 4.167 0.171 -15.396 0.70 0.78 H new ATOM 0 HB2 PRO A 53 4.003 2.295 -17.245 0.90 0.47 H new ATOM 0 HB3 PRO A 53 4.121 0.623 -17.757 0.90 0.47 H new ATOM 0 HG2 PRO A 53 1.740 2.414 -17.764 0.90 0.25 H new ATOM 0 HG3 PRO A 53 2.030 0.971 -18.715 0.90 0.25 H new ATOM 0 HD2 PRO A 53 0.349 1.151 -16.411 0.80 0.10 H new ATOM 0 HD3 PRO A 53 0.824 -0.327 -17.223 0.80 0.10 H new ATOM 788 N ALA A 54 4.754 2.558 -14.768 0.80 0.74 N ATOM 789 CA ALA A 54 5.162 3.896 -15.177 0.80 0.17 C ATOM 790 C ALA A 54 4.079 4.619 -16.001 0.90 0.45 C ATOM 791 O ALA A 54 2.882 4.408 -15.843 1.50 0.03 O ATOM 792 CB ALA A 54 6.472 3.774 -15.961 0.80 0.60 C ATOM 0 H ALA A 54 5.515 1.987 -14.401 0.80 0.74 H new ATOM 0 HA ALA A 54 5.310 4.509 -14.288 0.80 0.17 H new ATOM 0 HB1 ALA A 54 6.799 4.764 -16.279 0.80 0.60 H new ATOM 0 HB2 ALA A 54 7.236 3.326 -15.326 0.80 0.60 H new ATOM 0 HB3 ALA A 54 6.314 3.145 -16.837 0.80 0.60 H new ATOM 912 N CYS A 64 5.990 10.489 -10.695 0.60 0.34 N ATOM 913 CA CYS A 64 5.695 9.070 -10.684 0.50 0.39 C ATOM 914 C CYS A 64 5.813 8.531 -9.257 0.50 0.96 C ATOM 915 O CYS A 64 6.889 8.470 -8.674 1.10 0.78 O ATOM 916 CB CYS A 64 6.648 8.325 -11.621 0.50 0.91 C ATOM 917 SG CYS A 64 5.769 7.450 -12.939 1.30 0.16 S ATOM 0 HA CYS A 64 4.676 8.912 -11.037 0.50 0.39 H new ATOM 0 HB2 CYS A 64 7.348 9.034 -12.063 0.50 0.91 H new ATOM 0 HB3 CYS A 64 7.237 7.612 -11.045 0.50 0.91 H new ATOM 0 HG CYS A 64 6.305 6.278 -13.114 1.30 0.16 H new ATOM 922 N GLU A 65 4.631 8.149 -8.745 1.00 0.55 N ATOM 923 CA GLU A 65 4.450 8.224 -7.308 1.10 0.55 C ATOM 924 C GLU A 65 5.604 7.528 -6.604 1.00 0.55 C ATOM 925 O GLU A 65 6.551 8.111 -6.092 1.10 0.86 O ATOM 926 CB GLU A 65 3.095 7.624 -6.918 1.30 0.12 C ATOM 927 CG GLU A 65 2.958 7.453 -5.405 1.50 0.91 C ATOM 928 CD GLU A 65 2.688 8.809 -4.750 1.90 0.08 C ATOM 929 OE1 GLU A 65 3.541 9.689 -4.847 1.90 0.98 O ATOM 930 OE2 GLU A 65 1.627 8.970 -4.149 2.40 0.61 O ATOM 0 H GLU A 65 3.834 7.805 -9.280 1.00 0.55 H new ATOM 0 HA GLU A 65 4.451 9.267 -6.992 1.10 0.55 H new ATOM 0 HB2 GLU A 65 2.295 8.267 -7.284 1.30 0.12 H new ATOM 0 HB3 GLU A 65 2.974 6.656 -7.405 1.30 0.12 H new ATOM 0 HG2 GLU A 65 2.145 6.763 -5.180 1.50 0.91 H new ATOM 0 HG3 GLU A 65 3.869 7.017 -4.996 1.50 0.91 H new ATOM 937 N CYS A 66 5.401 6.220 -6.682 1.00 0.38 N ATOM 938 CA CYS A 66 5.686 5.289 -5.628 1.00 0.24 C ATOM 939 C CYS A 66 7.167 4.902 -5.602 0.90 0.42 C ATOM 940 O CYS A 66 7.529 3.752 -5.387 1.10 0.48 O ATOM 941 CB CYS A 66 4.815 4.067 -5.910 1.20 0.39 C ATOM 942 SG CYS A 66 3.532 4.251 -7.184 1.70 0.56 S ATOM 0 H CYS A 66 5.019 5.774 -7.516 1.00 0.38 H new ATOM 0 HA CYS A 66 5.472 5.726 -4.653 1.00 0.24 H new ATOM 0 HB2 CYS A 66 5.468 3.245 -6.202 1.20 0.39 H new ATOM 0 HB3 CYS A 66 4.330 3.774 -4.979 1.20 0.39 H new ATOM 947 N PRO A 67 8.007 5.933 -5.836 0.80 0.82 N ATOM 948 CA PRO A 67 8.684 6.659 -4.772 0.90 0.67 C ATOM 949 C PRO A 67 7.744 7.220 -3.697 0.90 0.84 C ATOM 950 O PRO A 67 6.548 7.390 -3.893 1.30 0.77 O ATOM 951 CB PRO A 67 9.431 7.798 -5.477 0.90 0.15 C ATOM 952 CG PRO A 67 9.249 7.596 -6.989 0.80 0.58 C ATOM 953 CD PRO A 67 8.365 6.361 -7.180 0.80 0.01 C ATOM 0 HA PRO A 67 9.341 5.981 -4.227 0.90 0.67 H new ATOM 0 HB2 PRO A 67 9.036 8.766 -5.168 0.90 0.15 H new ATOM 0 HB3 PRO A 67 10.488 7.786 -5.212 0.90 0.15 H new ATOM 0 HG2 PRO A 67 8.786 8.473 -7.441 0.80 0.58 H new ATOM 0 HG3 PRO A 67 10.214 7.457 -7.477 0.80 0.58 H new ATOM 0 HD2 PRO A 67 7.478 6.599 -7.766 0.80 0.01 H new ATOM 0 HD3 PRO A 67 8.898 5.575 -7.714 0.80 0.01 H new ATOM 961 N GLU A 68 8.384 7.502 -2.546 1.20 0.23 N ATOM 962 CA GLU A 68 8.161 6.718 -1.340 1.20 0.62 C ATOM 963 C GLU A 68 6.838 5.952 -1.385 1.10 0.08 C ATOM 964 O GLU A 68 5.832 6.337 -0.803 1.20 0.80 O ATOM 965 CB GLU A 68 8.211 7.625 -0.111 1.50 0.98 C ATOM 966 CG GLU A 68 7.565 8.984 -0.377 2.10 0.37 C ATOM 967 CD GLU A 68 7.637 9.849 0.882 2.80 0.88 C ATOM 968 OE1 GLU A 68 8.744 10.170 1.310 3.30 0.98 O ATOM 969 OE2 GLU A 68 6.585 10.193 1.419 3.40 0.49 O ATOM 0 H GLU A 68 9.053 8.264 -2.437 1.20 0.23 H new ATOM 0 HA GLU A 68 8.958 5.977 -1.277 1.20 0.62 H new ATOM 0 HB2 GLU A 68 7.702 7.138 0.720 1.50 0.98 H new ATOM 0 HB3 GLU A 68 9.248 7.769 0.191 1.50 0.98 H new ATOM 0 HG2 GLU A 68 8.074 9.483 -1.202 2.10 0.37 H new ATOM 0 HG3 GLU A 68 6.526 8.850 -0.678 2.10 0.37 H new ATOM 976 N GLY A 69 6.938 4.838 -2.128 1.20 0.53 N ATOM 977 CA GLY A 69 7.650 3.705 -1.572 1.50 0.14 C ATOM 978 C GLY A 69 9.091 3.725 -2.079 1.20 0.71 C ATOM 979 O GLY A 69 10.047 3.716 -1.314 1.40 0.85 O ATOM 0 H GLY A 69 6.554 4.710 -3.064 1.20 0.53 H new ATOM 0 HA2 GLY A 69 7.634 3.748 -0.483 1.50 0.14 H new ATOM 0 HA3 GLY A 69 7.162 2.775 -1.862 1.50 0.14 H new ATOM 983 N TYR A 70 9.157 3.801 -3.422 0.90 0.40 N ATOM 984 CA TYR A 70 10.088 2.984 -4.187 0.80 0.02 C ATOM 985 C TYR A 70 10.523 1.726 -3.421 0.80 0.39 C ATOM 986 O TYR A 70 10.795 1.737 -2.228 1.10 0.70 O ATOM 987 CB TYR A 70 11.295 3.823 -4.617 0.60 0.59 C ATOM 988 CG TYR A 70 12.229 4.111 -3.481 0.70 0.70 C ATOM 989 CD1 TYR A 70 11.942 5.173 -2.551 1.30 0.26 C ATOM 990 CD2 TYR A 70 13.431 3.333 -3.317 1.50 0.69 C ATOM 991 CE1 TYR A 70 12.846 5.455 -1.468 1.40 0.00 C ATOM 992 CE2 TYR A 70 14.329 3.602 -2.227 1.70 0.36 C ATOM 993 CZ TYR A 70 14.039 4.668 -1.305 1.10 0.63 C ATOM 994 OH TYR A 70 14.904 4.937 -0.265 1.30 0.94 O ATOM 0 H TYR A 70 8.576 4.420 -3.987 0.90 0.40 H new ATOM 0 HA TYR A 70 9.569 2.636 -5.080 0.80 0.02 H new ATOM 0 HB2 TYR A 70 11.836 3.298 -5.404 0.60 0.59 H new ATOM 0 HB3 TYR A 70 10.946 4.764 -5.043 0.60 0.59 H new ATOM 0 HD1 TYR A 70 11.043 5.761 -2.667 1.30 0.26 H new ATOM 0 HD2 TYR A 70 13.659 2.543 -4.017 1.50 0.69 H new ATOM 0 HE1 TYR A 70 12.629 6.257 -0.778 1.40 0.00 H new ATOM 0 HE2 TYR A 70 15.220 3.005 -2.100 1.70 0.36 H new ATOM 0 HH TYR A 70 15.659 4.313 -0.298 1.30 0.94 H new ATOM 1004 N ILE A 71 10.577 0.638 -4.209 0.90 0.11 N ATOM 1005 CA ILE A 71 11.771 0.443 -5.005 1.00 0.57 C ATOM 1006 C ILE A 71 11.375 0.191 -6.462 0.90 0.28 C ATOM 1007 O ILE A 71 11.509 -0.905 -6.992 0.90 0.57 O ATOM 1008 CB ILE A 71 12.575 -0.732 -4.444 1.20 0.59 C ATOM 1009 CG1 ILE A 71 13.383 -0.311 -3.215 1.40 0.18 C ATOM 1010 CG2 ILE A 71 13.491 -1.332 -5.511 1.80 0.47 C ATOM 1011 CD1 ILE A 71 12.539 -0.312 -1.940 1.80 0.87 C ATOM 0 H ILE A 71 9.850 -0.072 -4.302 0.90 0.11 H new ATOM 0 HA ILE A 71 12.395 1.336 -4.965 1.00 0.57 H new ATOM 0 HB ILE A 71 11.865 -1.499 -4.136 1.20 0.59 H new ATOM 0 HG12 ILE A 71 14.229 -0.987 -3.089 1.40 0.18 H new ATOM 0 HG13 ILE A 71 13.793 0.686 -3.376 1.40 0.18 H new ATOM 0 HG21 ILE A 71 14.050 -2.165 -5.084 1.80 0.47 H new ATOM 0 HG22 ILE A 71 12.890 -1.689 -6.347 1.80 0.47 H new ATOM 0 HG23 ILE A 71 14.187 -0.571 -5.863 1.80 0.47 H new ATOM 0 HD11 ILE A 71 13.156 -0.007 -1.095 1.80 0.87 H new ATOM 0 HD12 ILE A 71 11.708 0.384 -2.053 1.80 0.87 H new ATOM 0 HD13 ILE A 71 12.150 -1.315 -1.762 1.80 0.87 H new ATOM 1023 N LEU A 72 10.875 1.289 -7.067 0.80 0.65 N ATOM 1024 CA LEU A 72 11.206 1.632 -8.446 0.80 0.26 C ATOM 1025 C LEU A 72 12.230 0.675 -9.063 0.80 0.77 C ATOM 1026 O LEU A 72 13.254 0.346 -8.476 0.90 0.79 O ATOM 1027 CB LEU A 72 11.718 3.070 -8.518 0.80 0.93 C ATOM 1028 CG LEU A 72 11.040 3.848 -9.629 0.70 0.12 C ATOM 1029 CD1 LEU A 72 9.563 3.887 -9.318 0.60 0.69 C ATOM 1030 CD2 LEU A 72 11.614 5.258 -9.769 0.70 0.97 C ATOM 0 H LEU A 72 10.241 1.947 -6.613 0.80 0.65 H new ATOM 0 HA LEU A 72 10.290 1.537 -9.030 0.80 0.26 H new ATOM 0 HB2 LEU A 72 11.542 3.568 -7.564 0.80 0.93 H new ATOM 0 HB3 LEU A 72 12.796 3.066 -8.681 0.80 0.93 H new ATOM 0 HG LEU A 72 11.216 3.357 -10.586 0.70 0.12 H new ATOM 0 HD11 LEU A 72 9.041 4.441 -10.099 0.60 0.69 H new ATOM 0 HD12 LEU A 72 9.174 2.870 -9.273 0.60 0.69 H new ATOM 0 HD13 LEU A 72 9.406 4.379 -8.358 0.60 0.69 H new ATOM 0 HD21 LEU A 72 11.101 5.781 -10.576 0.70 0.97 H new ATOM 0 HD22 LEU A 72 11.473 5.803 -8.835 0.70 0.97 H new ATOM 0 HD23 LEU A 72 12.678 5.197 -9.996 0.70 0.97 H new ATOM 1042 N ASP A 73 11.866 0.259 -10.291 0.90 0.14 N ATOM 1043 CA ASP A 73 12.349 0.958 -11.480 1.00 0.97 C ATOM 1044 C ASP A 73 12.478 0.008 -12.681 1.20 0.77 C ATOM 1045 O ASP A 73 13.376 0.119 -13.507 1.70 0.24 O ATOM 1046 CB ASP A 73 13.707 1.580 -11.181 1.50 0.54 C ATOM 1047 CG ASP A 73 14.294 2.252 -12.424 2.00 0.77 C ATOM 1048 OD1 ASP A 73 13.872 3.360 -12.749 2.80 0.77 O ATOM 1049 OD2 ASP A 73 15.170 1.658 -13.051 2.30 0.63 O ATOM 0 H ASP A 73 11.255 -0.537 -10.476 0.90 0.14 H new ATOM 0 HA ASP A 73 11.625 1.731 -11.737 1.00 0.97 H new ATOM 0 HB2 ASP A 73 13.606 2.314 -10.381 1.50 0.54 H new ATOM 0 HB3 ASP A 73 14.391 0.811 -10.823 1.50 0.54 H new ATOM 1054 N ASP A 74 11.523 -0.935 -12.696 1.30 0.98 N ATOM 1055 CA ASP A 74 10.843 -1.338 -13.913 1.80 0.55 C ATOM 1056 C ASP A 74 10.789 -0.165 -14.909 1.40 0.07 C ATOM 1057 O ASP A 74 11.761 0.550 -15.115 1.80 0.78 O ATOM 1058 CB ASP A 74 9.454 -1.859 -13.526 2.60 0.89 C ATOM 1059 CG ASP A 74 9.572 -3.223 -12.843 3.20 0.45 C ATOM 1060 OD1 ASP A 74 10.498 -3.964 -13.166 3.70 0.90 O ATOM 1061 OD2 ASP A 74 8.734 -3.528 -11.996 3.60 0.18 O ATOM 0 H ASP A 74 11.209 -1.431 -11.862 1.30 0.98 H new ATOM 0 HA ASP A 74 11.383 -2.137 -14.421 1.80 0.55 H new ATOM 0 HB2 ASP A 74 8.965 -1.150 -12.857 2.60 0.89 H new ATOM 0 HB3 ASP A 74 8.828 -1.942 -14.415 2.60 0.89 H new ATOM 1066 N GLY A 75 9.595 -0.023 -15.510 1.00 0.84 N ATOM 1067 CA GLY A 75 9.282 1.200 -16.229 1.10 0.93 C ATOM 1068 C GLY A 75 9.934 2.413 -15.587 1.10 0.24 C ATOM 1069 O GLY A 75 10.921 2.988 -16.030 1.40 0.38 O ATOM 0 H GLY A 75 8.856 -0.726 -15.508 1.00 0.84 H new ATOM 0 HA2 GLY A 75 9.618 1.111 -17.262 1.10 0.93 H new ATOM 0 HA3 GLY A 75 8.201 1.340 -16.256 1.10 0.93 H new ATOM 1073 N PHE A 76 9.242 2.710 -14.497 0.90 0.60 N ATOM 1074 CA PHE A 76 9.514 3.882 -13.677 0.90 0.04 C ATOM 1075 C PHE A 76 8.466 4.008 -12.555 0.80 0.34 C ATOM 1076 O PHE A 76 8.020 5.091 -12.196 0.80 0.53 O ATOM 1077 CB PHE A 76 9.505 5.136 -14.552 1.00 0.82 C ATOM 1078 CG PHE A 76 10.661 6.038 -14.232 1.20 0.48 C ATOM 1079 CD1 PHE A 76 12.002 5.515 -14.182 1.80 0.77 C ATOM 1080 CD2 PHE A 76 10.435 7.437 -13.975 2.00 0.32 C ATOM 1081 CE1 PHE A 76 13.110 6.383 -13.880 2.50 0.62 C ATOM 1082 CE2 PHE A 76 11.540 8.308 -13.673 2.70 0.42 C ATOM 1083 CZ PHE A 76 12.878 7.780 -13.625 2.80 0.26 C ATOM 0 H PHE A 76 8.469 2.140 -14.154 0.90 0.60 H new ATOM 0 HA PHE A 76 10.497 3.773 -13.219 0.90 0.04 H new ATOM 0 HB2 PHE A 76 9.547 4.848 -15.603 1.00 0.82 H new ATOM 0 HB3 PHE A 76 8.569 5.676 -14.406 1.00 0.82 H new ATOM 0 HD1 PHE A 76 12.177 4.466 -14.372 1.80 0.77 H new ATOM 0 HD2 PHE A 76 9.431 7.834 -14.009 2.00 0.32 H new ATOM 0 HE1 PHE A 76 14.114 5.986 -13.845 2.50 0.62 H new ATOM 0 HE2 PHE A 76 11.365 9.357 -13.483 2.70 0.42 H new ATOM 0 HZ PHE A 76 13.708 8.432 -13.398 2.80 0.26 H new ATOM 1093 N ILE A 77 8.116 2.814 -12.040 0.80 0.08 N ATOM 1094 CA ILE A 77 6.848 2.298 -12.518 0.80 0.07 C ATOM 1095 C ILE A 77 5.695 3.002 -11.787 0.70 0.03 C ATOM 1096 O ILE A 77 5.868 4.062 -11.197 0.80 0.75 O ATOM 1097 CB ILE A 77 6.892 0.788 -12.312 0.90 0.43 C ATOM 1098 CG1 ILE A 77 5.878 0.032 -13.169 1.10 0.10 C ATOM 1099 CG2 ILE A 77 6.794 0.434 -10.840 0.90 0.48 C ATOM 1100 CD1 ILE A 77 6.130 -1.476 -13.148 1.20 0.24 C ATOM 0 H ILE A 77 8.635 2.250 -11.367 0.80 0.08 H new ATOM 0 HA ILE A 77 6.676 2.496 -13.576 0.80 0.07 H new ATOM 0 HB ILE A 77 7.866 0.450 -12.665 0.90 0.43 H new ATOM 0 HG12 ILE A 77 4.871 0.237 -12.807 1.10 0.10 H new ATOM 0 HG13 ILE A 77 5.927 0.395 -14.196 1.10 0.10 H new ATOM 0 HG21 ILE A 77 6.828 -0.649 -10.723 0.90 0.48 H new ATOM 0 HG22 ILE A 77 7.628 0.883 -10.301 0.90 0.48 H new ATOM 0 HG23 ILE A 77 5.855 0.813 -10.436 0.90 0.48 H new ATOM 0 HD11 ILE A 77 5.388 -1.978 -13.769 1.20 0.24 H new ATOM 0 HD12 ILE A 77 7.128 -1.684 -13.535 1.20 0.24 H new ATOM 0 HD13 ILE A 77 6.054 -1.843 -12.125 1.20 0.24 H new ATOM 1112 N CYS A 78 4.518 2.355 -11.863 0.50 0.53 N ATOM 1113 CA CYS A 78 3.655 2.269 -10.696 0.50 0.70 C ATOM 1114 C CYS A 78 2.509 3.280 -10.813 0.70 0.87 C ATOM 1115 O CYS A 78 2.246 4.073 -9.917 1.70 0.17 O ATOM 1116 CB CYS A 78 4.451 2.482 -9.403 0.40 0.83 C ATOM 1117 SG CYS A 78 4.612 4.214 -8.914 1.00 0.95 S ATOM 0 H CYS A 78 4.159 1.899 -12.702 0.50 0.53 H new ATOM 0 HA CYS A 78 3.228 1.267 -10.654 0.50 0.70 H new ATOM 0 HB2 CYS A 78 3.968 1.931 -8.596 0.40 0.83 H new ATOM 0 HB3 CYS A 78 5.447 2.056 -9.528 0.40 0.83 H new