USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.0066) USER MOD Single : A 7 GLN : amide:sc= -0.0125 X(o=-0.013,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.33 K(o=-0.33,f=-2.8!) USER MOD Single : A 15 SER OG : rot 180:sc= -1.75! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 152:sc= 1.29 USER MOD Single : A 31 SER OG : rot -178:sc= 1.18 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 12.052 -7.548 0.044 1.00 0.00 N ATOM 36 CA ARG A 3 10.927 -7.599 1.022 1.00 0.00 C ATOM 37 C ARG A 3 9.620 -7.241 0.311 1.00 0.00 C ATOM 38 O ARG A 3 9.623 -6.707 -0.781 1.00 0.00 O ATOM 39 CB ARG A 3 11.188 -6.595 2.148 1.00 0.00 C ATOM 40 CG ARG A 3 11.677 -7.340 3.393 1.00 0.00 C ATOM 41 CD ARG A 3 12.867 -8.226 3.024 1.00 0.00 C ATOM 42 NE ARG A 3 13.743 -8.401 4.215 1.00 0.00 N ATOM 43 CZ ARG A 3 13.557 -9.416 5.016 1.00 0.00 C ATOM 44 NH1 ARG A 3 12.348 -9.832 5.273 1.00 0.00 N ATOM 45 NH2 ARG A 3 14.584 -10.015 5.558 1.00 0.00 N ATOM 0 HA ARG A 3 10.850 -8.603 1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.933 -5.864 1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.276 -6.043 2.376 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.966 -6.628 4.166 1.00 0.00 H new ATOM 0 HG3 ARG A 3 10.872 -7.948 3.805 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.516 -9.196 2.671 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.431 -7.775 2.208 1.00 0.00 H new ATOM 0 HE ARG A 3 14.487 -7.730 4.405 1.00 0.00 H new ATOM 0 HH11 ARG A 3 11.547 -9.365 4.848 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.204 -10.625 5.899 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.529 -9.690 5.355 1.00 0.00 H new ATOM 0 HH22 ARG A 3 14.440 -10.808 6.184 1.00 0.00 H new ATOM 59 N CYS A 4 8.503 -7.531 0.920 1.00 0.00 N ATOM 60 CA CYS A 4 7.198 -7.208 0.274 1.00 0.00 C ATOM 61 C CYS A 4 6.120 -7.061 1.351 1.00 0.00 C ATOM 62 O CYS A 4 6.065 -7.822 2.297 1.00 0.00 O ATOM 63 CB CYS A 4 6.813 -8.338 -0.683 1.00 0.00 C ATOM 64 SG CYS A 4 5.583 -7.730 -1.867 1.00 0.00 S ATOM 0 H CYS A 4 8.437 -7.977 1.835 1.00 0.00 H new ATOM 0 HA CYS A 4 7.286 -6.274 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.696 -8.699 -1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.409 -9.182 -0.123 1.00 0.00 H new ATOM 69 N GLN A 5 5.259 -6.090 1.211 1.00 0.00 N ATOM 70 CA GLN A 5 4.182 -5.899 2.224 1.00 0.00 C ATOM 71 C GLN A 5 3.107 -6.971 2.031 1.00 0.00 C ATOM 72 O GLN A 5 2.916 -7.481 0.944 1.00 0.00 O ATOM 73 CB GLN A 5 3.557 -4.512 2.051 1.00 0.00 C ATOM 74 CG GLN A 5 4.665 -3.467 1.903 1.00 0.00 C ATOM 75 CD GLN A 5 4.279 -2.200 2.670 1.00 0.00 C ATOM 76 OE1 GLN A 5 4.040 -1.166 2.079 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.209 -2.239 3.973 1.00 0.00 N ATOM 0 H GLN A 5 5.255 -5.422 0.440 1.00 0.00 H new ATOM 0 HA GLN A 5 4.605 -5.983 3.225 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.911 -4.500 1.173 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.931 -4.274 2.911 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.606 -3.863 2.285 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.821 -3.234 0.850 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.410 -3.108 4.469 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.953 -1.401 4.495 1.00 0.00 H new ATOM 86 N LEU A 6 2.405 -7.319 3.076 1.00 0.00 N ATOM 87 CA LEU A 6 1.347 -8.360 2.945 1.00 0.00 C ATOM 88 C LEU A 6 -0.030 -7.694 2.941 1.00 0.00 C ATOM 89 O LEU A 6 -0.149 -6.487 3.008 1.00 0.00 O ATOM 90 CB LEU A 6 1.437 -9.334 4.121 1.00 0.00 C ATOM 91 CG LEU A 6 2.488 -10.403 3.819 1.00 0.00 C ATOM 92 CD1 LEU A 6 2.828 -11.160 5.104 1.00 0.00 C ATOM 93 CD2 LEU A 6 1.935 -11.384 2.784 1.00 0.00 C ATOM 0 H LEU A 6 2.518 -6.928 4.011 1.00 0.00 H new ATOM 0 HA LEU A 6 1.491 -8.904 2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.701 -8.797 5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.468 -9.801 4.295 1.00 0.00 H new ATOM 0 HG LEU A 6 3.387 -9.928 3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.577 -11.922 4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.221 -10.463 5.844 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.928 -11.635 5.495 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.684 -12.146 2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.036 -11.859 3.177 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.690 -10.847 1.868 1.00 0.00 H new ATOM 105 N GLN A 7 -1.073 -8.475 2.865 1.00 0.00 N ATOM 106 CA GLN A 7 -2.445 -7.895 2.860 1.00 0.00 C ATOM 107 C GLN A 7 -2.744 -7.277 4.228 1.00 0.00 C ATOM 108 O GLN A 7 -2.168 -7.655 5.229 1.00 0.00 O ATOM 109 CB GLN A 7 -3.461 -9.002 2.564 1.00 0.00 C ATOM 110 CG GLN A 7 -4.877 -8.427 2.607 1.00 0.00 C ATOM 111 CD GLN A 7 -5.894 -9.560 2.450 1.00 0.00 C ATOM 112 OE1 GLN A 7 -6.692 -9.553 1.535 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.895 -10.541 3.310 1.00 0.00 N ATOM 0 H GLN A 7 -1.033 -9.493 2.806 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.513 -7.123 2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.264 -9.437 1.584 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.362 -9.805 3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.041 -7.906 3.550 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.008 -7.694 1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.224 -10.546 4.078 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.566 -11.303 3.214 1.00 0.00 H new ATOM 122 N GLY A 8 -3.639 -6.328 4.278 1.00 0.00 N ATOM 123 CA GLY A 8 -3.974 -5.687 5.582 1.00 0.00 C ATOM 124 C GLY A 8 -2.770 -4.888 6.086 1.00 0.00 C ATOM 125 O GLY A 8 -2.573 -4.729 7.274 1.00 0.00 O ATOM 0 H GLY A 8 -4.152 -5.969 3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.836 -5.030 5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.250 -6.448 6.312 1.00 0.00 H new ATOM 129 N PHE A 9 -1.967 -4.383 5.192 1.00 0.00 N ATOM 130 CA PHE A 9 -0.777 -3.593 5.619 1.00 0.00 C ATOM 131 C PHE A 9 -1.065 -2.102 5.433 1.00 0.00 C ATOM 132 O PHE A 9 -2.198 -1.695 5.269 1.00 0.00 O ATOM 133 CB PHE A 9 0.428 -3.990 4.766 1.00 0.00 C ATOM 134 CG PHE A 9 1.370 -4.833 5.590 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.980 -6.112 6.008 1.00 0.00 C ATOM 136 CD2 PHE A 9 2.635 -4.339 5.934 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.853 -6.895 6.771 1.00 0.00 C ATOM 138 CE2 PHE A 9 3.508 -5.123 6.697 1.00 0.00 C ATOM 139 CZ PHE A 9 3.117 -6.400 7.116 1.00 0.00 C ATOM 0 H PHE A 9 -2.083 -4.483 4.183 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.562 -3.794 6.668 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.099 -4.546 3.888 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.941 -3.099 4.405 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.005 -6.494 5.741 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.936 -3.354 5.611 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.552 -7.881 7.094 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.483 -4.743 6.962 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.790 -7.004 7.706 1.00 0.00 H new ATOM 149 N ASN A 10 -0.048 -1.286 5.459 1.00 0.00 N ATOM 150 CA ASN A 10 -0.263 0.176 5.279 1.00 0.00 C ATOM 151 C ASN A 10 0.116 0.573 3.851 1.00 0.00 C ATOM 152 O ASN A 10 0.852 -0.123 3.181 1.00 0.00 O ATOM 153 CB ASN A 10 0.612 0.947 6.272 1.00 0.00 C ATOM 154 CG ASN A 10 -0.168 1.178 7.567 1.00 0.00 C ATOM 155 OD1 ASN A 10 -1.383 1.140 7.574 1.00 0.00 O ATOM 156 ND2 ASN A 10 0.482 1.423 8.674 1.00 0.00 N ATOM 0 H ASN A 10 0.922 -1.569 5.597 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.311 0.415 5.458 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.524 0.388 6.479 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.914 1.902 5.842 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.030 1.582 9.542 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.501 1.455 8.670 1.00 0.00 H new ATOM 163 N CYS A 11 -0.379 1.683 3.381 1.00 0.00 N ATOM 164 CA CYS A 11 -0.046 2.119 1.997 1.00 0.00 C ATOM 165 C CYS A 11 0.044 3.646 1.955 1.00 0.00 C ATOM 166 O CYS A 11 -0.214 4.318 2.932 1.00 0.00 O ATOM 167 CB CYS A 11 -1.135 1.643 1.034 1.00 0.00 C ATOM 168 SG CYS A 11 -0.386 1.209 -0.555 1.00 0.00 S ATOM 0 H CYS A 11 -1.000 2.307 3.896 1.00 0.00 H new ATOM 0 HA CYS A 11 0.911 1.689 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.653 0.780 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.880 2.426 0.895 1.00 0.00 H new ATOM 173 N VAL A 12 0.410 4.197 0.832 1.00 0.00 N ATOM 174 CA VAL A 12 0.517 5.679 0.733 1.00 0.00 C ATOM 175 C VAL A 12 -0.035 6.136 -0.618 1.00 0.00 C ATOM 176 O VAL A 12 0.510 5.829 -1.659 1.00 0.00 O ATOM 177 CB VAL A 12 1.986 6.100 0.857 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.067 7.484 1.501 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.738 5.091 1.730 1.00 0.00 C ATOM 0 H VAL A 12 0.639 3.686 -0.021 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.057 6.140 1.537 1.00 0.00 H new ATOM 0 HB VAL A 12 2.437 6.131 -0.135 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.111 7.784 1.589 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.534 8.205 0.882 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.614 7.451 2.492 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.782 5.392 1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.286 5.059 2.721 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.682 4.103 1.274 1.00 0.00 H new ATOM 189 N VAL A 13 -1.114 6.869 -0.609 1.00 0.00 N ATOM 190 CA VAL A 13 -1.706 7.344 -1.893 1.00 0.00 C ATOM 191 C VAL A 13 -0.820 8.441 -2.488 1.00 0.00 C ATOM 192 O VAL A 13 -0.988 8.836 -3.625 1.00 0.00 O ATOM 193 CB VAL A 13 -3.105 7.901 -1.632 1.00 0.00 C ATOM 194 CG1 VAL A 13 -4.075 6.746 -1.378 1.00 0.00 C ATOM 195 CG2 VAL A 13 -3.071 8.814 -0.403 1.00 0.00 C ATOM 0 H VAL A 13 -1.612 7.160 0.232 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.772 6.512 -2.594 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.435 8.471 -2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.073 7.143 -1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.101 6.094 -2.251 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.743 6.177 -0.510 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.069 9.211 -0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.740 8.244 0.465 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.380 9.638 -0.581 1.00 0.00 H new ATOM 205 N ARG A 14 0.121 8.932 -1.731 1.00 0.00 N ATOM 206 CA ARG A 14 1.017 10.002 -2.258 1.00 0.00 C ATOM 207 C ARG A 14 2.406 9.415 -2.516 1.00 0.00 C ATOM 208 O ARG A 14 3.396 10.122 -2.539 1.00 0.00 O ATOM 209 CB ARG A 14 1.122 11.131 -1.231 1.00 0.00 C ATOM 210 CG ARG A 14 0.573 12.424 -1.835 1.00 0.00 C ATOM 211 CD ARG A 14 -0.805 12.720 -1.239 1.00 0.00 C ATOM 212 NE ARG A 14 -1.002 14.194 -1.157 1.00 0.00 N ATOM 213 CZ ARG A 14 -1.630 14.824 -2.112 1.00 0.00 C ATOM 214 NH1 ARG A 14 -1.787 14.252 -3.275 1.00 0.00 N ATOM 215 NH2 ARG A 14 -2.100 16.022 -1.906 1.00 0.00 N ATOM 0 H ARG A 14 0.309 8.640 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 14 0.608 10.397 -3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.563 10.872 -0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.161 11.269 -0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.254 13.251 -1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.500 12.330 -2.918 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.584 12.272 -1.856 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.888 12.275 -0.247 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.646 14.712 -0.354 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.419 13.314 -3.436 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.278 14.743 -4.023 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.977 16.469 -0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.591 16.513 -2.654 1.00 0.00 H new ATOM 229 N SER A 15 2.488 8.127 -2.713 1.00 0.00 N ATOM 230 CA SER A 15 3.811 7.491 -2.969 1.00 0.00 C ATOM 231 C SER A 15 4.101 7.506 -4.471 1.00 0.00 C ATOM 232 O SER A 15 3.478 6.801 -5.240 1.00 0.00 O ATOM 233 CB SER A 15 3.787 6.047 -2.467 1.00 0.00 C ATOM 234 OG SER A 15 4.293 6.003 -1.139 1.00 0.00 O ATOM 0 H SER A 15 1.694 7.487 -2.708 1.00 0.00 H new ATOM 0 HA SER A 15 4.589 8.045 -2.444 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.769 5.657 -2.494 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.388 5.413 -3.119 1.00 0.00 H new ATOM 0 HG SER A 15 4.277 5.079 -0.813 1.00 0.00 H new ATOM 240 N TYR A 16 5.045 8.301 -4.893 1.00 0.00 N ATOM 241 CA TYR A 16 5.377 8.358 -6.346 1.00 0.00 C ATOM 242 C TYR A 16 6.817 8.848 -6.518 1.00 0.00 C ATOM 243 O TYR A 16 7.097 10.025 -6.420 1.00 0.00 O ATOM 244 CB TYR A 16 4.420 9.319 -7.055 1.00 0.00 C ATOM 245 CG TYR A 16 4.387 10.637 -6.319 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.557 10.795 -5.201 1.00 0.00 C ATOM 247 CD2 TYR A 16 5.181 11.703 -6.756 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.525 12.018 -4.519 1.00 0.00 C ATOM 249 CE2 TYR A 16 5.149 12.926 -6.075 1.00 0.00 C ATOM 250 CZ TYR A 16 4.320 13.084 -4.957 1.00 0.00 C ATOM 251 OH TYR A 16 4.290 14.289 -4.285 1.00 0.00 O ATOM 0 H TYR A 16 5.601 8.913 -4.296 1.00 0.00 H new ATOM 0 HA TYR A 16 5.276 7.364 -6.781 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.741 9.474 -8.085 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.420 8.888 -7.095 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.942 9.973 -4.865 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.819 11.582 -7.619 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.887 12.139 -3.656 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.764 13.748 -6.412 1.00 0.00 H new ATOM 0 HH TYR A 16 4.901 14.921 -4.719 1.00 0.00 H new ATOM 261 N GLY A 17 7.730 7.952 -6.772 1.00 0.00 N ATOM 262 CA GLY A 17 9.152 8.367 -6.947 1.00 0.00 C ATOM 263 C GLY A 17 9.958 7.986 -5.701 1.00 0.00 C ATOM 264 O GLY A 17 11.126 8.298 -5.589 1.00 0.00 O ATOM 0 H GLY A 17 7.554 6.952 -6.866 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.576 7.885 -7.828 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.209 9.443 -7.114 1.00 0.00 H new ATOM 268 N LEU A 18 9.342 7.311 -4.766 1.00 0.00 N ATOM 269 CA LEU A 18 10.075 6.913 -3.532 1.00 0.00 C ATOM 270 C LEU A 18 10.325 5.401 -3.552 1.00 0.00 C ATOM 271 O LEU A 18 9.639 4.672 -4.241 1.00 0.00 O ATOM 272 CB LEU A 18 9.240 7.277 -2.304 1.00 0.00 C ATOM 273 CG LEU A 18 9.839 8.510 -1.627 1.00 0.00 C ATOM 274 CD1 LEU A 18 9.182 9.772 -2.187 1.00 0.00 C ATOM 275 CD2 LEU A 18 9.594 8.434 -0.119 1.00 0.00 C ATOM 0 H LEU A 18 8.365 7.020 -4.805 1.00 0.00 H new ATOM 0 HA LEU A 18 11.029 7.438 -3.490 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.209 7.475 -2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.217 6.440 -1.606 1.00 0.00 H new ATOM 0 HG LEU A 18 10.911 8.544 -1.820 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.610 10.650 -1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.358 9.828 -3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.109 9.739 -1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.021 9.313 0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.522 8.399 0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.064 7.536 0.281 1.00 0.00 H new ATOM 287 N PRO A 19 11.306 4.978 -2.796 1.00 0.00 N ATOM 288 CA PRO A 19 11.681 3.556 -2.702 1.00 0.00 C ATOM 289 C PRO A 19 10.711 2.799 -1.792 1.00 0.00 C ATOM 290 O PRO A 19 10.892 1.629 -1.516 1.00 0.00 O ATOM 291 CB PRO A 19 13.085 3.596 -2.092 1.00 0.00 C ATOM 292 CG PRO A 19 13.203 4.953 -1.357 1.00 0.00 C ATOM 293 CD PRO A 19 12.132 5.878 -1.963 1.00 0.00 C ATOM 0 HA PRO A 19 11.651 3.043 -3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 19 13.232 2.766 -1.401 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.847 3.506 -2.866 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.045 4.828 -0.286 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.199 5.377 -1.485 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.537 6.361 -1.187 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.582 6.672 -2.559 1.00 0.00 H new ATOM 301 N THR A 20 9.682 3.450 -1.323 1.00 0.00 N ATOM 302 CA THR A 20 8.706 2.757 -0.435 1.00 0.00 C ATOM 303 C THR A 20 8.234 1.468 -1.115 1.00 0.00 C ATOM 304 O THR A 20 7.501 1.498 -2.085 1.00 0.00 O ATOM 305 CB THR A 20 7.506 3.671 -0.179 1.00 0.00 C ATOM 306 OG1 THR A 20 7.961 4.914 0.335 1.00 0.00 O ATOM 307 CG2 THR A 20 6.568 3.011 0.834 1.00 0.00 C ATOM 0 H THR A 20 9.475 4.430 -1.516 1.00 0.00 H new ATOM 0 HA THR A 20 9.183 2.516 0.515 1.00 0.00 H new ATOM 0 HB THR A 20 6.970 3.838 -1.113 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.194 5.501 0.498 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.713 3.662 1.016 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.219 2.057 0.439 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.102 2.843 1.769 1.00 0.00 H new ATOM 315 N ILE A 21 8.650 0.336 -0.618 1.00 0.00 N ATOM 316 CA ILE A 21 8.229 -0.952 -1.236 1.00 0.00 C ATOM 317 C ILE A 21 6.706 -1.108 -1.116 1.00 0.00 C ATOM 318 O ILE A 21 6.183 -1.183 -0.022 1.00 0.00 O ATOM 319 CB ILE A 21 8.912 -2.112 -0.510 1.00 0.00 C ATOM 320 CG1 ILE A 21 10.428 -2.011 -0.698 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.416 -3.438 -1.088 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.789 -2.325 -2.151 1.00 0.00 C ATOM 0 H ILE A 21 9.265 0.248 0.191 1.00 0.00 H new ATOM 0 HA ILE A 21 8.514 -0.957 -2.288 1.00 0.00 H new ATOM 0 HB ILE A 21 8.673 -2.065 0.552 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.771 -1.010 -0.436 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.934 -2.707 -0.029 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.903 -4.265 -0.571 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.337 -3.512 -0.955 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.655 -3.484 -2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.869 -2.252 -2.282 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.461 -3.335 -2.397 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.295 -1.612 -2.811 1.00 0.00 H new ATOM 334 N PRO A 22 6.038 -1.159 -2.243 1.00 0.00 N ATOM 335 CA PRO A 22 4.572 -1.314 -2.287 1.00 0.00 C ATOM 336 C PRO A 22 4.188 -2.775 -2.036 1.00 0.00 C ATOM 337 O PRO A 22 5.034 -3.627 -1.851 1.00 0.00 O ATOM 338 CB PRO A 22 4.206 -0.889 -3.712 1.00 0.00 C ATOM 339 CG PRO A 22 5.489 -1.060 -4.558 1.00 0.00 C ATOM 340 CD PRO A 22 6.673 -1.066 -3.573 1.00 0.00 C ATOM 0 HA PRO A 22 4.053 -0.726 -1.529 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.396 -1.503 -4.105 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.861 0.145 -3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.455 -1.988 -5.128 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.589 -0.248 -5.278 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.339 -1.909 -3.756 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.273 -0.160 -3.666 1.00 0.00 H new ATOM 348 N CYS A 23 2.916 -3.073 -2.029 1.00 0.00 N ATOM 349 CA CYS A 23 2.486 -4.480 -1.794 1.00 0.00 C ATOM 350 C CYS A 23 2.967 -5.358 -2.948 1.00 0.00 C ATOM 351 O CYS A 23 3.427 -4.870 -3.963 1.00 0.00 O ATOM 352 CB CYS A 23 0.958 -4.540 -1.712 1.00 0.00 C ATOM 353 SG CYS A 23 0.426 -4.110 -0.036 1.00 0.00 S ATOM 0 H CYS A 23 2.159 -2.405 -2.175 1.00 0.00 H new ATOM 0 HA CYS A 23 2.915 -4.840 -0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.517 -3.851 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.608 -5.539 -1.971 1.00 0.00 H new ATOM 358 N CYS A 24 2.865 -6.651 -2.806 1.00 0.00 N ATOM 359 CA CYS A 24 3.318 -7.558 -3.897 1.00 0.00 C ATOM 360 C CYS A 24 2.375 -7.425 -5.097 1.00 0.00 C ATOM 361 O CYS A 24 1.211 -7.105 -4.951 1.00 0.00 O ATOM 362 CB CYS A 24 3.305 -9.003 -3.395 1.00 0.00 C ATOM 363 SG CYS A 24 4.085 -9.082 -1.762 1.00 0.00 S ATOM 0 H CYS A 24 2.488 -7.118 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 24 4.330 -7.287 -4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.280 -9.370 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.837 -9.647 -4.095 1.00 0.00 H new ATOM 368 N ARG A 25 2.870 -7.663 -6.280 1.00 0.00 N ATOM 369 CA ARG A 25 2.005 -7.549 -7.489 1.00 0.00 C ATOM 370 C ARG A 25 0.643 -8.190 -7.210 1.00 0.00 C ATOM 371 O ARG A 25 0.555 -9.239 -6.601 1.00 0.00 O ATOM 372 CB ARG A 25 2.671 -8.267 -8.664 1.00 0.00 C ATOM 373 CG ARG A 25 1.720 -8.281 -9.860 1.00 0.00 C ATOM 374 CD ARG A 25 1.564 -9.714 -10.375 1.00 0.00 C ATOM 375 NE ARG A 25 2.698 -10.042 -11.285 1.00 0.00 N ATOM 376 CZ ARG A 25 2.699 -11.166 -11.948 1.00 0.00 C ATOM 377 NH1 ARG A 25 2.379 -12.278 -11.344 1.00 0.00 N ATOM 378 NH2 ARG A 25 3.018 -11.178 -13.213 1.00 0.00 N ATOM 0 H ARG A 25 3.837 -7.932 -6.462 1.00 0.00 H new ATOM 0 HA ARG A 25 1.868 -6.496 -7.735 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.600 -7.764 -8.931 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.930 -9.287 -8.381 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.749 -7.880 -9.570 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.106 -7.639 -10.652 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.542 -10.412 -9.538 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.617 -9.820 -10.904 1.00 0.00 H new ATOM 0 HE ARG A 25 3.473 -9.388 -11.390 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.129 -12.268 -10.355 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.379 -13.157 -11.861 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.267 -10.308 -13.684 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.019 -12.057 -13.731 1.00 0.00 H new ATOM 392 N GLY A 26 -0.416 -7.573 -7.653 1.00 0.00 N ATOM 393 CA GLY A 26 -1.769 -8.151 -7.417 1.00 0.00 C ATOM 394 C GLY A 26 -2.398 -7.508 -6.179 1.00 0.00 C ATOM 395 O GLY A 26 -3.456 -7.904 -5.736 1.00 0.00 O ATOM 0 H GLY A 26 -0.404 -6.693 -8.169 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.403 -7.983 -8.287 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.695 -9.230 -7.280 1.00 0.00 H new ATOM 399 N LEU A 27 -1.755 -6.522 -5.616 1.00 0.00 N ATOM 400 CA LEU A 27 -2.323 -5.863 -4.407 1.00 0.00 C ATOM 401 C LEU A 27 -2.433 -4.355 -4.645 1.00 0.00 C ATOM 402 O LEU A 27 -1.483 -3.705 -5.030 1.00 0.00 O ATOM 403 CB LEU A 27 -1.410 -6.124 -3.207 1.00 0.00 C ATOM 404 CG LEU A 27 -1.877 -7.384 -2.477 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.664 -8.127 -1.917 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.809 -6.990 -1.329 1.00 0.00 C ATOM 0 H LEU A 27 -0.864 -6.146 -5.940 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.314 -6.270 -4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.379 -6.244 -3.540 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.428 -5.270 -2.530 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.410 -8.032 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.996 -9.025 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.001 -8.406 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.131 -7.480 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.143 -7.887 -0.807 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.275 -6.343 -0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.673 -6.459 -1.728 1.00 0.00 H new ATOM 418 N THR A 28 -3.589 -3.795 -4.416 1.00 0.00 N ATOM 419 CA THR A 28 -3.765 -2.330 -4.624 1.00 0.00 C ATOM 420 C THR A 28 -3.905 -1.640 -3.265 1.00 0.00 C ATOM 421 O THR A 28 -3.664 -2.232 -2.231 1.00 0.00 O ATOM 422 CB THR A 28 -5.025 -2.078 -5.456 1.00 0.00 C ATOM 423 OG1 THR A 28 -5.224 -3.164 -6.348 1.00 0.00 O ATOM 424 CG2 THR A 28 -4.862 -0.784 -6.253 1.00 0.00 C ATOM 0 H THR A 28 -4.421 -4.290 -4.093 1.00 0.00 H new ATOM 0 HA THR A 28 -2.899 -1.930 -5.151 1.00 0.00 H new ATOM 0 HB THR A 28 -5.886 -1.987 -4.794 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.181 -3.260 -6.538 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.760 -0.606 -6.845 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.708 0.049 -5.567 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.001 -0.871 -6.916 1.00 0.00 H new ATOM 432 N CYS A 29 -4.293 -0.394 -3.254 1.00 0.00 N ATOM 433 CA CYS A 29 -4.448 0.324 -1.959 1.00 0.00 C ATOM 434 C CYS A 29 -5.668 1.244 -2.027 1.00 0.00 C ATOM 435 O CYS A 29 -6.121 1.612 -3.093 1.00 0.00 O ATOM 436 CB CYS A 29 -3.194 1.157 -1.682 1.00 0.00 C ATOM 437 SG CYS A 29 -1.774 0.054 -1.460 1.00 0.00 S ATOM 0 H CYS A 29 -4.509 0.157 -4.085 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.585 -0.401 -1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.010 1.843 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.338 1.766 -0.789 1.00 0.00 H new ATOM 442 N ARG A 30 -6.205 1.618 -0.898 1.00 0.00 N ATOM 443 CA ARG A 30 -7.397 2.512 -0.903 1.00 0.00 C ATOM 444 C ARG A 30 -7.445 3.305 0.407 1.00 0.00 C ATOM 445 O ARG A 30 -7.440 2.746 1.485 1.00 0.00 O ATOM 446 CB ARG A 30 -8.667 1.668 -1.035 1.00 0.00 C ATOM 447 CG ARG A 30 -9.845 2.570 -1.410 1.00 0.00 C ATOM 448 CD ARG A 30 -10.195 2.364 -2.884 1.00 0.00 C ATOM 449 NE ARG A 30 -10.783 3.616 -3.436 1.00 0.00 N ATOM 450 CZ ARG A 30 -10.006 4.544 -3.926 1.00 0.00 C ATOM 451 NH1 ARG A 30 -9.205 4.264 -4.919 1.00 0.00 N ATOM 452 NH2 ARG A 30 -10.032 5.748 -3.426 1.00 0.00 N ATOM 0 H ARG A 30 -5.871 1.344 0.026 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.330 3.202 -1.744 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.528 0.899 -1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.874 1.154 -0.096 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.707 2.339 -0.785 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.590 3.614 -1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.302 2.091 -3.446 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.902 1.541 -2.989 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.794 3.749 -3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.187 3.322 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.597 4.987 -5.303 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.659 5.965 -2.652 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.425 6.473 -3.809 1.00 0.00 H new ATOM 466 N SER A 31 -7.491 4.608 0.320 1.00 0.00 N ATOM 467 CA SER A 31 -7.539 5.435 1.558 1.00 0.00 C ATOM 468 C SER A 31 -8.638 4.910 2.484 1.00 0.00 C ATOM 469 O SER A 31 -9.624 4.356 2.043 1.00 0.00 O ATOM 470 CB SER A 31 -7.839 6.889 1.188 1.00 0.00 C ATOM 471 OG SER A 31 -8.256 7.593 2.351 1.00 0.00 O ATOM 0 H SER A 31 -7.497 5.134 -0.554 1.00 0.00 H new ATOM 0 HA SER A 31 -6.577 5.378 2.068 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.952 7.359 0.763 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.617 6.929 0.426 1.00 0.00 H new ATOM 0 HG SER A 31 -8.482 8.516 2.111 1.00 0.00 H new ATOM 477 N TYR A 32 -8.472 5.079 3.767 1.00 0.00 N ATOM 478 CA TYR A 32 -9.501 4.589 4.726 1.00 0.00 C ATOM 479 C TYR A 32 -10.886 5.077 4.296 1.00 0.00 C ATOM 480 O TYR A 32 -11.884 4.422 4.522 1.00 0.00 O ATOM 481 CB TYR A 32 -9.187 5.120 6.127 1.00 0.00 C ATOM 482 CG TYR A 32 -7.811 4.665 6.545 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.454 3.317 6.420 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.891 5.589 7.057 1.00 0.00 C ATOM 485 CE1 TYR A 32 -6.177 2.895 6.807 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.617 5.165 7.444 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.257 3.819 7.320 1.00 0.00 C ATOM 488 OH TYR A 32 -4.001 3.400 7.704 1.00 0.00 O ATOM 0 H TYR A 32 -7.666 5.536 4.193 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.491 3.499 4.737 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.239 6.209 6.134 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.931 4.761 6.838 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.163 2.604 6.026 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.166 6.629 7.153 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.900 1.856 6.710 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.909 5.878 7.840 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.488 4.166 8.036 1.00 0.00 H new ATOM 498 N PHE A 33 -10.958 6.223 3.674 1.00 0.00 N ATOM 499 CA PHE A 33 -12.282 6.744 3.233 1.00 0.00 C ATOM 500 C PHE A 33 -12.129 8.183 2.727 1.00 0.00 C ATOM 501 O PHE A 33 -12.500 8.483 1.608 1.00 0.00 O ATOM 502 CB PHE A 33 -13.264 6.714 4.405 1.00 0.00 C ATOM 503 CG PHE A 33 -14.509 5.960 4.002 1.00 0.00 C ATOM 504 CD1 PHE A 33 -14.401 4.785 3.250 1.00 0.00 C ATOM 505 CD2 PHE A 33 -15.769 6.437 4.379 1.00 0.00 C ATOM 506 CE1 PHE A 33 -15.555 4.086 2.876 1.00 0.00 C ATOM 507 CE2 PHE A 33 -16.923 5.737 4.007 1.00 0.00 C ATOM 508 CZ PHE A 33 -16.817 4.563 3.254 1.00 0.00 C ATOM 0 H PHE A 33 -10.160 6.818 3.453 1.00 0.00 H new ATOM 0 HA PHE A 33 -12.663 6.117 2.427 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.801 6.237 5.269 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -13.522 7.730 4.703 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.428 4.418 2.958 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -15.851 7.345 4.957 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -15.472 3.179 2.296 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -17.895 6.104 4.302 1.00 0.00 H new ATOM 0 HZ PHE A 33 -17.707 4.025 2.964 1.00 0.00 H new ATOM 518 N PRO A 34 -11.586 9.034 3.562 1.00 0.00 N ATOM 519 CA PRO A 34 -11.373 10.451 3.219 1.00 0.00 C ATOM 520 C PRO A 34 -10.156 10.600 2.304 1.00 0.00 C ATOM 521 O PRO A 34 -9.639 9.633 1.778 1.00 0.00 O ATOM 522 CB PRO A 34 -11.118 11.115 4.573 1.00 0.00 C ATOM 523 CG PRO A 34 -10.643 9.995 5.528 1.00 0.00 C ATOM 524 CD PRO A 34 -11.132 8.666 4.922 1.00 0.00 C ATOM 0 HA PRO A 34 -12.214 10.893 2.684 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.363 11.897 4.486 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.025 11.588 4.950 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.557 10.001 5.623 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.052 10.139 6.528 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.333 7.925 4.889 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.942 8.234 5.509 1.00 0.00 H new ATOM 532 N GLY A 35 -9.697 11.804 2.110 1.00 0.00 N ATOM 533 CA GLY A 35 -8.513 12.018 1.231 1.00 0.00 C ATOM 534 C GLY A 35 -7.232 11.908 2.061 1.00 0.00 C ATOM 535 O GLY A 35 -6.249 12.570 1.792 1.00 0.00 O ATOM 0 H GLY A 35 -10.090 12.650 2.522 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.504 11.279 0.430 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.570 12.999 0.759 1.00 0.00 H new ATOM 539 N SER A 36 -7.236 11.077 3.069 1.00 0.00 N ATOM 540 CA SER A 36 -6.017 10.928 3.913 1.00 0.00 C ATOM 541 C SER A 36 -4.833 10.529 3.030 1.00 0.00 C ATOM 542 O SER A 36 -5.002 10.107 1.904 1.00 0.00 O ATOM 543 CB SER A 36 -6.256 9.846 4.968 1.00 0.00 C ATOM 544 OG SER A 36 -5.320 10.006 6.024 1.00 0.00 O ATOM 0 H SER A 36 -8.029 10.497 3.343 1.00 0.00 H new ATOM 0 HA SER A 36 -5.799 11.874 4.408 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.273 9.917 5.354 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.152 8.857 4.521 1.00 0.00 H new ATOM 0 HG SER A 36 -5.471 9.315 6.703 1.00 0.00 H new ATOM 550 N THR A 37 -3.637 10.662 3.532 1.00 0.00 N ATOM 551 CA THR A 37 -2.443 10.293 2.723 1.00 0.00 C ATOM 552 C THR A 37 -2.052 8.844 3.018 1.00 0.00 C ATOM 553 O THR A 37 -1.180 8.285 2.382 1.00 0.00 O ATOM 554 CB THR A 37 -1.279 11.221 3.081 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.787 12.504 3.420 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.335 11.343 1.884 1.00 0.00 C ATOM 0 H THR A 37 -3.435 11.011 4.469 1.00 0.00 H new ATOM 0 HA THR A 37 -2.677 10.395 1.663 1.00 0.00 H new ATOM 0 HB THR A 37 -0.733 10.810 3.930 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.044 13.099 3.651 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.493 12.004 2.140 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.053 10.358 1.625 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.878 11.754 1.033 1.00 0.00 H new ATOM 564 N TYR A 38 -2.688 8.230 3.978 1.00 0.00 N ATOM 565 CA TYR A 38 -2.351 6.818 4.311 1.00 0.00 C ATOM 566 C TYR A 38 -3.610 5.953 4.208 1.00 0.00 C ATOM 567 O TYR A 38 -4.651 6.294 4.734 1.00 0.00 O ATOM 568 CB TYR A 38 -1.796 6.749 5.736 1.00 0.00 C ATOM 569 CG TYR A 38 -0.316 6.458 5.687 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.578 7.441 5.242 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.167 5.204 6.084 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.950 7.171 5.194 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.539 4.934 6.035 1.00 0.00 C ATOM 574 CZ TYR A 38 2.432 5.917 5.590 1.00 0.00 C ATOM 575 OH TYR A 38 3.784 5.652 5.543 1.00 0.00 O ATOM 0 H TYR A 38 -3.426 8.646 4.546 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.601 6.449 3.611 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.975 7.692 6.253 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.311 5.972 6.301 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.208 8.408 4.936 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.520 4.445 6.428 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.638 7.930 4.851 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.910 3.967 6.341 1.00 0.00 H new ATOM 0 HH TYR A 38 3.949 4.737 5.853 1.00 0.00 H new ATOM 585 N GLY A 39 -3.525 4.839 3.534 1.00 0.00 N ATOM 586 CA GLY A 39 -4.720 3.959 3.398 1.00 0.00 C ATOM 587 C GLY A 39 -4.353 2.528 3.790 1.00 0.00 C ATOM 588 O GLY A 39 -3.320 2.281 4.381 1.00 0.00 O ATOM 0 H GLY A 39 -2.681 4.500 3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.527 4.325 4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.086 3.983 2.372 1.00 0.00 H new ATOM 592 N ARG A 40 -5.193 1.579 3.470 1.00 0.00 N ATOM 593 CA ARG A 40 -4.890 0.166 3.828 1.00 0.00 C ATOM 594 C ARG A 40 -4.637 -0.646 2.556 1.00 0.00 C ATOM 595 O ARG A 40 -5.359 -0.541 1.585 1.00 0.00 O ATOM 596 CB ARG A 40 -6.079 -0.434 4.587 1.00 0.00 C ATOM 597 CG ARG A 40 -5.624 -0.874 5.979 1.00 0.00 C ATOM 598 CD ARG A 40 -6.822 -1.416 6.761 1.00 0.00 C ATOM 599 NE ARG A 40 -6.369 -2.498 7.679 1.00 0.00 N ATOM 600 CZ ARG A 40 -6.767 -2.510 8.924 1.00 0.00 C ATOM 601 NH1 ARG A 40 -7.921 -1.989 9.244 1.00 0.00 N ATOM 602 NH2 ARG A 40 -6.013 -3.043 9.846 1.00 0.00 N ATOM 0 H ARG A 40 -6.074 1.723 2.977 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.001 0.137 4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.880 0.301 4.670 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.483 -1.285 4.038 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.854 -1.641 5.896 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.180 -0.032 6.511 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.291 -0.614 7.331 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.575 -1.800 6.073 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.748 -3.230 7.336 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.511 -1.573 8.523 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.233 -1.998 10.215 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.112 -3.451 9.595 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.324 -3.052 10.817 1.00 0.00 H new ATOM 616 N CYS A 41 -3.614 -1.457 2.557 1.00 0.00 N ATOM 617 CA CYS A 41 -3.309 -2.278 1.353 1.00 0.00 C ATOM 618 C CYS A 41 -4.161 -3.548 1.376 1.00 0.00 C ATOM 619 O CYS A 41 -4.221 -4.246 2.367 1.00 0.00 O ATOM 620 CB CYS A 41 -1.828 -2.659 1.360 1.00 0.00 C ATOM 621 SG CYS A 41 -1.321 -3.136 -0.310 1.00 0.00 S ATOM 0 H CYS A 41 -2.976 -1.586 3.342 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.533 -1.705 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.227 -1.819 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.657 -3.483 2.053 1.00 0.00 H new ATOM 626 N GLN A 42 -4.824 -3.851 0.293 1.00 0.00 N ATOM 627 CA GLN A 42 -5.673 -5.075 0.262 1.00 0.00 C ATOM 628 C GLN A 42 -5.544 -5.757 -1.103 1.00 0.00 C ATOM 629 O GLN A 42 -4.816 -5.310 -1.967 1.00 0.00 O ATOM 630 CB GLN A 42 -7.133 -4.688 0.501 1.00 0.00 C ATOM 631 CG GLN A 42 -7.723 -5.572 1.600 1.00 0.00 C ATOM 632 CD GLN A 42 -9.242 -5.393 1.636 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.982 -6.336 1.429 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.743 -4.216 1.894 1.00 0.00 N ATOM 0 H GLN A 42 -4.814 -3.306 -0.569 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.345 -5.762 1.042 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.199 -3.639 0.789 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.706 -4.803 -0.419 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.473 -6.617 1.415 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.292 -5.307 2.565 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.123 -3.425 2.068 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.754 -4.087 1.922 1.00 0.00 H new ATOM 643 N ARG A 43 -6.247 -6.840 -1.300 1.00 0.00 N ATOM 644 CA ARG A 43 -6.173 -7.554 -2.605 1.00 0.00 C ATOM 645 C ARG A 43 -7.284 -7.047 -3.527 1.00 0.00 C ATOM 646 O ARG A 43 -8.030 -7.816 -4.097 1.00 0.00 O ATOM 647 CB ARG A 43 -6.351 -9.057 -2.371 1.00 0.00 C ATOM 648 CG ARG A 43 -5.139 -9.812 -2.921 1.00 0.00 C ATOM 649 CD ARG A 43 -4.840 -11.015 -2.025 1.00 0.00 C ATOM 650 NE ARG A 43 -3.598 -11.691 -2.497 1.00 0.00 N ATOM 651 CZ ARG A 43 -3.253 -12.849 -1.998 1.00 0.00 C ATOM 652 NH1 ARG A 43 -2.558 -12.903 -0.896 1.00 0.00 N ATOM 653 NH2 ARG A 43 -3.604 -13.950 -2.604 1.00 0.00 N ATOM 0 H ARG A 43 -6.870 -7.261 -0.611 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.204 -7.369 -3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.464 -9.258 -1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.261 -9.406 -2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.335 -10.144 -3.940 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.273 -9.151 -2.962 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.720 -10.691 -0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.677 -11.713 -2.045 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.017 -11.250 -3.210 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.284 -12.042 -0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.289 -13.806 -0.507 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.147 -13.907 -3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.335 -14.854 -2.215 1.00 0.00 H new ATOM 667 N TYR A 44 -7.398 -5.755 -3.677 1.00 0.00 N ATOM 668 CA TYR A 44 -8.461 -5.199 -4.561 1.00 0.00 C ATOM 669 C TYR A 44 -8.008 -5.284 -6.021 1.00 0.00 C ATOM 670 O TYR A 44 -7.611 -4.263 -6.558 1.00 0.00 O ATOM 671 CB TYR A 44 -8.721 -3.735 -4.190 1.00 0.00 C ATOM 672 CG TYR A 44 -10.199 -3.527 -3.968 1.00 0.00 C ATOM 673 CD1 TYR A 44 -11.105 -3.767 -5.009 1.00 0.00 C ATOM 674 CD2 TYR A 44 -10.665 -3.091 -2.723 1.00 0.00 C ATOM 675 CE1 TYR A 44 -12.475 -3.574 -4.803 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.037 -2.896 -2.517 1.00 0.00 C ATOM 677 CZ TYR A 44 -12.942 -3.137 -3.557 1.00 0.00 C ATOM 678 OH TYR A 44 -14.293 -2.945 -3.355 1.00 0.00 O ATOM 679 OXT TYR A 44 -8.071 -6.368 -6.578 1.00 0.00 O ATOM 0 H TYR A 44 -6.801 -5.061 -3.226 1.00 0.00 H new ATOM 0 HA TYR A 44 -9.378 -5.774 -4.432 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.167 -3.473 -3.289 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.366 -3.079 -4.985 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.746 -4.101 -5.971 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -9.967 -2.905 -1.920 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -13.173 -3.762 -5.605 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -12.396 -2.560 -1.556 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.447 -2.642 -2.436 1.00 0.00 H new