USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 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 1 GLY N :NH3+ -171:sc= 0.995 (180deg=0.939) USER MOD Single : A 5 GLN : amide:sc= -0.286 K(o=-0.29,f=-3!) USER MOD Single : A 8 THR OG1 : rot 11:sc= 0.349 USER MOD Single : A 9 SER OG : rot 102:sc= -0.326! USER MOD Single : A 12 SER OG : rot 120:sc= -3.68! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.196 K(o=-0.2,f=-2.9!) USER MOD Single : A 18 ASN : amide:sc= -2.47! C(o=-2.5!,f=-4.3!) USER MOD Single : A 19 TYR OH : rot -35:sc= 0.0113 USER MOD Single : A 21 ASN : amide:sc= -11.9! C(o=-12!,f=-15!) USER MOD Single : B 5 HIS : no HE2:sc= -9.9! C(o=-9.9!,f=-9.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-0.32) USER MOD Single : B 16 TYR OH : rot 15:sc= -2.18! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.876 7.099 8.694 1.00 0.00 N ATOM 2 CA GLY A 1 1.934 6.791 7.236 1.00 0.00 C ATOM 3 C GLY A 1 0.599 7.153 6.584 1.00 0.00 C ATOM 4 O GLY A 1 -0.423 7.223 7.237 1.00 0.00 O ATOM 0 H1 GLY A 1 2.825 6.998 9.108 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.541 8.074 8.830 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.222 6.440 9.162 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.743 7.351 6.767 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.149 5.733 7.085 1.00 0.00 H new ATOM 10 N ILE A 2 0.598 7.383 5.299 1.00 0.00 N ATOM 11 CA ILE A 2 -0.673 7.739 4.608 1.00 0.00 C ATOM 12 C ILE A 2 -1.727 6.669 4.898 1.00 0.00 C ATOM 13 O ILE A 2 -2.908 6.944 4.942 1.00 0.00 O ATOM 14 CB ILE A 2 -0.432 7.832 3.099 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.294 6.574 2.612 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.426 9.061 2.796 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.182 6.226 1.201 1.00 0.00 C ATOM 0 H ILE A 2 1.422 7.340 4.699 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.026 8.703 4.973 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.390 7.917 2.586 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.371 6.739 2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.098 5.743 3.289 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.598 9.128 1.722 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.090 9.958 3.138 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.382 8.974 3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.334 5.331 0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.257 6.043 1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.037 7.055 0.528 1.00 0.00 H new ATOM 29 N VAL A 3 -1.307 5.451 5.096 1.00 0.00 N ATOM 30 CA VAL A 3 -2.272 4.363 5.383 1.00 0.00 C ATOM 31 C VAL A 3 -3.001 4.653 6.701 1.00 0.00 C ATOM 32 O VAL A 3 -4.196 4.462 6.814 1.00 0.00 O ATOM 33 CB VAL A 3 -1.505 3.038 5.473 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.181 3.247 6.213 1.00 0.00 C ATOM 35 CG2 VAL A 3 -2.339 2.011 6.227 1.00 0.00 C ATOM 0 H VAL A 3 -0.328 5.164 5.070 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.014 4.298 4.587 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.304 2.680 4.463 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.356 2.300 6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.425 3.976 5.675 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.381 3.614 7.220 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.790 1.071 6.289 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.545 2.377 7.233 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.279 1.848 5.700 1.00 0.00 H new ATOM 45 N GLU A 4 -2.294 5.106 7.696 1.00 0.00 N ATOM 46 CA GLU A 4 -2.947 5.400 9.002 1.00 0.00 C ATOM 47 C GLU A 4 -3.931 6.560 8.839 1.00 0.00 C ATOM 48 O GLU A 4 -5.039 6.522 9.335 1.00 0.00 O ATOM 49 CB GLU A 4 -1.881 5.779 10.032 1.00 0.00 C ATOM 50 CG GLU A 4 -1.253 4.509 10.608 1.00 0.00 C ATOM 51 CD GLU A 4 0.177 4.808 11.062 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.770 5.726 10.521 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.655 4.113 11.944 1.00 0.00 O ATOM 0 H GLU A 4 -1.291 5.286 7.662 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.485 4.515 9.341 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.114 6.398 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.327 6.372 10.831 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.845 4.147 11.449 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.250 3.719 9.857 1.00 0.00 H new ATOM 60 N GLN A 5 -3.532 7.591 8.151 1.00 0.00 N ATOM 61 CA GLN A 5 -4.440 8.756 7.959 1.00 0.00 C ATOM 62 C GLN A 5 -5.425 8.462 6.826 1.00 0.00 C ATOM 63 O GLN A 5 -6.541 8.940 6.822 1.00 0.00 O ATOM 64 CB GLN A 5 -3.612 9.994 7.606 1.00 0.00 C ATOM 65 CG GLN A 5 -3.242 10.743 8.888 1.00 0.00 C ATOM 66 CD GLN A 5 -1.918 10.203 9.431 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.194 9.521 8.733 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.569 10.480 10.658 1.00 0.00 N ATOM 0 H GLN A 5 -2.615 7.678 7.712 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.994 8.937 8.880 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.709 9.700 7.070 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.179 10.646 6.942 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.156 11.811 8.686 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.029 10.622 9.632 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.177 11.052 11.244 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.689 10.124 11.031 1.00 0.00 H new ATOM 77 N CYS A 6 -5.020 7.682 5.862 1.00 0.00 N ATOM 78 CA CYS A 6 -5.934 7.362 4.730 1.00 0.00 C ATOM 79 C CYS A 6 -6.619 6.019 4.981 1.00 0.00 C ATOM 80 O CYS A 6 -7.280 5.483 4.115 1.00 0.00 O ATOM 81 CB CYS A 6 -5.134 7.283 3.429 1.00 0.00 C ATOM 82 SG CYS A 6 -6.195 7.755 2.039 1.00 0.00 S ATOM 0 H CYS A 6 -4.096 7.253 5.809 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.688 8.145 4.650 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.269 7.944 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.754 6.272 3.284 1.00 0.00 H new ATOM 87 N CYS A 7 -6.466 5.466 6.153 1.00 0.00 N ATOM 88 CA CYS A 7 -7.113 4.156 6.439 1.00 0.00 C ATOM 89 C CYS A 7 -8.625 4.269 6.199 1.00 0.00 C ATOM 90 O CYS A 7 -9.067 4.362 5.072 1.00 0.00 O ATOM 91 CB CYS A 7 -6.835 3.744 7.888 1.00 0.00 C ATOM 92 SG CYS A 7 -7.608 2.138 8.233 1.00 0.00 S ATOM 0 H CYS A 7 -5.924 5.863 6.921 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.703 3.395 5.775 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.760 3.684 8.058 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.224 4.499 8.571 1.00 0.00 H new ATOM 97 N THR A 8 -9.424 4.260 7.239 1.00 0.00 N ATOM 98 CA THR A 8 -10.899 4.364 7.043 1.00 0.00 C ATOM 99 C THR A 8 -11.314 3.489 5.858 1.00 0.00 C ATOM 100 O THR A 8 -11.915 3.956 4.911 1.00 0.00 O ATOM 101 CB THR A 8 -11.276 5.820 6.760 1.00 0.00 C ATOM 102 OG1 THR A 8 -10.719 6.217 5.515 1.00 0.00 O ATOM 103 CG2 THR A 8 -10.732 6.716 7.874 1.00 0.00 C ATOM 0 H THR A 8 -9.118 4.185 8.209 1.00 0.00 H new ATOM 0 HA THR A 8 -11.412 4.027 7.944 1.00 0.00 H new ATOM 0 HB THR A 8 -12.361 5.914 6.720 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.375 5.429 5.045 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.001 7.753 7.671 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.160 6.410 8.829 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.647 6.625 7.917 1.00 0.00 H new ATOM 111 N SER A 9 -10.981 2.227 5.898 1.00 0.00 N ATOM 112 CA SER A 9 -11.340 1.322 4.770 1.00 0.00 C ATOM 113 C SER A 9 -10.358 1.553 3.616 1.00 0.00 C ATOM 114 O SER A 9 -9.177 1.743 3.830 1.00 0.00 O ATOM 115 CB SER A 9 -12.767 1.620 4.308 1.00 0.00 C ATOM 116 OG SER A 9 -13.521 2.121 5.405 1.00 0.00 O ATOM 0 H SER A 9 -10.475 1.784 6.665 1.00 0.00 H new ATOM 0 HA SER A 9 -11.284 0.283 5.095 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.754 2.349 3.497 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.231 0.715 3.916 1.00 0.00 H new ATOM 0 HG SER A 9 -13.595 3.096 5.333 1.00 0.00 H new ATOM 122 N ILE A 10 -10.827 1.544 2.396 1.00 0.00 N ATOM 123 CA ILE A 10 -9.905 1.768 1.244 1.00 0.00 C ATOM 124 C ILE A 10 -10.163 3.160 0.665 1.00 0.00 C ATOM 125 O ILE A 10 -11.215 3.435 0.123 1.00 0.00 O ATOM 126 CB ILE A 10 -10.128 0.671 0.172 1.00 0.00 C ATOM 127 CG1 ILE A 10 -10.024 1.247 -1.255 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.516 0.049 0.346 1.00 0.00 C ATOM 129 CD1 ILE A 10 -8.600 1.744 -1.526 1.00 0.00 C ATOM 0 H ILE A 10 -11.805 1.392 2.148 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.869 1.710 1.576 1.00 0.00 H new ATOM 0 HB ILE A 10 -9.352 -0.082 0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.294 0.483 -1.984 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.732 2.067 -1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.667 -0.721 -0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.593 -0.396 1.338 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.277 0.821 0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.542 2.148 -2.537 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.344 2.524 -0.809 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.900 0.915 -1.426 1.00 0.00 H new ATOM 141 N CYS A 11 -9.203 4.036 0.765 1.00 0.00 N ATOM 142 CA CYS A 11 -9.389 5.397 0.203 1.00 0.00 C ATOM 143 C CYS A 11 -8.686 5.452 -1.148 1.00 0.00 C ATOM 144 O CYS A 11 -7.493 5.242 -1.239 1.00 0.00 O ATOM 145 CB CYS A 11 -8.769 6.432 1.146 1.00 0.00 C ATOM 146 SG CYS A 11 -7.031 6.016 1.438 1.00 0.00 S ATOM 0 H CYS A 11 -8.301 3.867 1.211 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.450 5.616 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.848 7.429 0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.313 6.452 2.090 1.00 0.00 H new ATOM 151 N SER A 12 -9.418 5.732 -2.193 1.00 0.00 N ATOM 152 CA SER A 12 -8.813 5.800 -3.550 1.00 0.00 C ATOM 153 C SER A 12 -7.703 4.755 -3.682 1.00 0.00 C ATOM 154 O SER A 12 -6.552 5.034 -3.418 1.00 0.00 O ATOM 155 CB SER A 12 -8.227 7.194 -3.776 1.00 0.00 C ATOM 156 OG SER A 12 -7.277 7.139 -4.832 1.00 0.00 O ATOM 0 H SER A 12 -10.420 5.918 -2.161 1.00 0.00 H new ATOM 0 HA SER A 12 -9.583 5.599 -4.294 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.021 7.899 -4.022 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.753 7.554 -2.863 1.00 0.00 H new ATOM 0 HG SER A 12 -7.559 7.736 -5.557 1.00 0.00 H new ATOM 162 N LEU A 13 -8.021 3.561 -4.101 1.00 0.00 N ATOM 163 CA LEU A 13 -6.947 2.545 -4.256 1.00 0.00 C ATOM 164 C LEU A 13 -5.889 3.174 -5.142 1.00 0.00 C ATOM 165 O LEU A 13 -4.708 2.920 -5.015 1.00 0.00 O ATOM 166 CB LEU A 13 -7.504 1.282 -4.916 1.00 0.00 C ATOM 167 CG LEU A 13 -6.346 0.396 -5.376 1.00 0.00 C ATOM 168 CD1 LEU A 13 -6.465 -0.981 -4.721 1.00 0.00 C ATOM 169 CD2 LEU A 13 -6.396 0.242 -6.897 1.00 0.00 C ATOM 0 H LEU A 13 -8.963 3.250 -4.339 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.535 2.256 -3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.135 0.739 -4.212 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.132 1.549 -5.766 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.401 0.855 -5.087 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.639 -1.613 -5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.430 -0.872 -3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.410 -1.441 -5.010 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.571 -0.390 -7.226 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.342 -0.217 -7.185 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.311 1.223 -7.365 1.00 0.00 H new ATOM 181 N TYR A 14 -6.319 4.034 -6.014 1.00 0.00 N ATOM 182 CA TYR A 14 -5.361 4.743 -6.897 1.00 0.00 C ATOM 183 C TYR A 14 -4.489 5.626 -6.010 1.00 0.00 C ATOM 184 O TYR A 14 -3.318 5.824 -6.266 1.00 0.00 O ATOM 185 CB TYR A 14 -6.122 5.609 -7.904 1.00 0.00 C ATOM 186 CG TYR A 14 -7.130 4.760 -8.642 1.00 0.00 C ATOM 187 CD1 TYR A 14 -6.752 4.075 -9.803 1.00 0.00 C ATOM 188 CD2 TYR A 14 -8.443 4.660 -8.166 1.00 0.00 C ATOM 189 CE1 TYR A 14 -7.687 3.290 -10.488 1.00 0.00 C ATOM 190 CE2 TYR A 14 -9.378 3.874 -8.851 1.00 0.00 C ATOM 191 CZ TYR A 14 -8.999 3.189 -10.012 1.00 0.00 C ATOM 192 OH TYR A 14 -9.921 2.415 -10.687 1.00 0.00 O ATOM 0 H TYR A 14 -7.299 4.278 -6.154 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.750 4.031 -7.452 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.627 6.425 -7.388 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.425 6.061 -8.610 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.739 4.152 -10.170 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.735 5.189 -7.271 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.396 2.762 -11.384 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.391 3.796 -8.484 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.783 2.453 -10.222 1.00 0.00 H new ATOM 202 N GLN A 15 -5.054 6.143 -4.948 1.00 0.00 N ATOM 203 CA GLN A 15 -4.257 6.994 -4.024 1.00 0.00 C ATOM 204 C GLN A 15 -3.206 6.118 -3.342 1.00 0.00 C ATOM 205 O GLN A 15 -2.047 6.473 -3.263 1.00 0.00 O ATOM 206 CB GLN A 15 -5.176 7.616 -2.969 1.00 0.00 C ATOM 207 CG GLN A 15 -5.769 8.918 -3.512 1.00 0.00 C ATOM 208 CD GLN A 15 -4.771 10.059 -3.309 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.577 9.836 -3.262 1.00 0.00 O ATOM 210 NE2 GLN A 15 -5.212 11.281 -3.187 1.00 0.00 N ATOM 0 H GLN A 15 -6.030 6.011 -4.685 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.771 7.795 -4.581 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.974 6.920 -2.711 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.617 7.812 -2.054 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.002 8.809 -4.571 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.705 9.144 -3.001 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.214 11.468 -3.226 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.555 12.049 -3.052 1.00 0.00 H new ATOM 219 N LEU A 16 -3.594 4.958 -2.873 1.00 0.00 N ATOM 220 CA LEU A 16 -2.607 4.056 -2.234 1.00 0.00 C ATOM 221 C LEU A 16 -1.715 3.513 -3.337 1.00 0.00 C ATOM 222 O LEU A 16 -0.513 3.400 -3.193 1.00 0.00 O ATOM 223 CB LEU A 16 -3.335 2.904 -1.539 1.00 0.00 C ATOM 224 CG LEU A 16 -2.495 2.404 -0.364 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.170 1.847 -0.886 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.218 3.564 0.594 1.00 0.00 C ATOM 0 H LEU A 16 -4.550 4.604 -2.908 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.018 4.589 -1.488 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.311 3.237 -1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.511 2.093 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.037 1.619 0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.570 1.490 -0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.367 1.021 -1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.627 2.632 -1.412 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.619 3.208 1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.675 4.349 0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.162 3.962 0.966 1.00 0.00 H new ATOM 238 N GLU A 17 -2.308 3.186 -4.451 1.00 0.00 N ATOM 239 CA GLU A 17 -1.518 2.659 -5.589 1.00 0.00 C ATOM 240 C GLU A 17 -0.534 3.732 -6.060 1.00 0.00 C ATOM 241 O GLU A 17 0.586 3.444 -6.434 1.00 0.00 O ATOM 242 CB GLU A 17 -2.459 2.284 -6.736 1.00 0.00 C ATOM 243 CG GLU A 17 -1.777 1.258 -7.645 1.00 0.00 C ATOM 244 CD GLU A 17 -2.749 0.823 -8.743 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.544 1.647 -9.164 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.683 -0.328 -9.143 1.00 0.00 O ATOM 0 H GLU A 17 -3.311 3.263 -4.619 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.967 1.773 -5.273 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.387 1.873 -6.339 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.723 3.173 -7.308 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.880 1.689 -8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.460 0.393 -7.062 1.00 0.00 H new ATOM 253 N ASN A 18 -0.950 4.968 -6.048 1.00 0.00 N ATOM 254 CA ASN A 18 -0.051 6.069 -6.497 1.00 0.00 C ATOM 255 C ASN A 18 1.088 6.268 -5.490 1.00 0.00 C ATOM 256 O ASN A 18 2.109 6.845 -5.809 1.00 0.00 O ATOM 257 CB ASN A 18 -0.857 7.365 -6.612 1.00 0.00 C ATOM 258 CG ASN A 18 -1.799 7.276 -7.814 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.753 6.324 -8.568 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.659 8.234 -8.025 1.00 0.00 N ATOM 0 H ASN A 18 -1.878 5.264 -5.745 1.00 0.00 H new ATOM 0 HA ASN A 18 0.374 5.808 -7.466 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.430 7.532 -5.700 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.184 8.215 -6.726 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.293 8.184 -8.823 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.698 9.033 -7.392 1.00 0.00 H new ATOM 267 N TYR A 19 0.928 5.804 -4.279 1.00 0.00 N ATOM 268 CA TYR A 19 2.011 5.984 -3.271 1.00 0.00 C ATOM 269 C TYR A 19 3.326 5.491 -3.867 1.00 0.00 C ATOM 270 O TYR A 19 4.310 6.202 -3.903 1.00 0.00 O ATOM 271 CB TYR A 19 1.688 5.177 -2.009 1.00 0.00 C ATOM 272 CG TYR A 19 2.885 5.184 -1.089 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.880 4.208 -1.222 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.000 6.170 -0.102 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.989 4.218 -0.369 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.109 6.180 0.752 1.00 0.00 C ATOM 277 CZ TYR A 19 5.104 5.204 0.619 1.00 0.00 C ATOM 278 OH TYR A 19 6.198 5.214 1.460 1.00 0.00 O ATOM 0 H TYR A 19 0.099 5.311 -3.946 1.00 0.00 H new ATOM 0 HA TYR A 19 2.093 7.038 -3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.823 5.605 -1.502 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.427 4.153 -2.276 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.791 3.447 -1.983 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.233 6.923 0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.757 3.465 -0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.197 6.941 1.514 1.00 0.00 H new ATOM 0 HH TYR A 19 6.472 4.293 1.651 1.00 0.00 H new ATOM 288 N CYS A 20 3.338 4.277 -4.341 1.00 0.00 N ATOM 289 CA CYS A 20 4.580 3.714 -4.950 1.00 0.00 C ATOM 290 C CYS A 20 5.804 4.149 -4.140 1.00 0.00 C ATOM 291 O CYS A 20 5.695 4.566 -3.004 1.00 0.00 O ATOM 292 CB CYS A 20 4.713 4.219 -6.388 1.00 0.00 C ATOM 293 SG CYS A 20 3.272 3.691 -7.347 1.00 0.00 S ATOM 0 H CYS A 20 2.537 3.645 -4.334 1.00 0.00 H new ATOM 0 HA CYS A 20 4.520 2.626 -4.947 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.791 5.306 -6.397 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.626 3.830 -6.839 1.00 0.00 H new ATOM 298 N ASN A 21 6.971 4.054 -4.716 1.00 0.00 N ATOM 299 CA ASN A 21 8.202 4.461 -3.980 1.00 0.00 C ATOM 300 C ASN A 21 9.333 4.711 -4.980 1.00 0.00 C ATOM 301 O ASN A 21 10.463 4.380 -4.660 1.00 0.00 O ATOM 302 CB ASN A 21 8.612 3.349 -3.013 1.00 0.00 C ATOM 303 CG ASN A 21 8.522 1.996 -3.722 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.241 1.934 -4.902 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.755 0.903 -3.047 1.00 0.00 N ATOM 306 OXT ASN A 21 9.050 5.229 -6.048 1.00 0.00 O ATOM 0 H ASN A 21 7.126 3.712 -5.664 1.00 0.00 H new ATOM 0 HA ASN A 21 8.004 5.374 -3.418 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.628 3.518 -2.658 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.963 3.356 -2.137 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.701 -0.004 -3.511 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.991 0.956 -2.056 1.00 0.00 H new ATOM 383 N HIS B 5 -9.829 -4.058 1.748 1.00 0.00 N ATOM 384 CA HIS B 5 -8.885 -4.746 2.672 1.00 0.00 C ATOM 385 C HIS B 5 -9.251 -4.413 4.120 1.00 0.00 C ATOM 386 O HIS B 5 -10.191 -3.688 4.382 1.00 0.00 O ATOM 387 CB HIS B 5 -7.458 -4.274 2.385 1.00 0.00 C ATOM 388 CG HIS B 5 -7.451 -2.780 2.229 1.00 0.00 C ATOM 389 ND1 HIS B 5 -8.526 -1.994 2.610 1.00 0.00 N ATOM 390 CD2 HIS B 5 -6.509 -1.912 1.735 1.00 0.00 C ATOM 391 CE1 HIS B 5 -8.210 -0.716 2.341 1.00 0.00 C ATOM 392 NE2 HIS B 5 -6.991 -0.608 1.806 1.00 0.00 N ATOM 0 HA HIS B 5 -8.950 -5.824 2.521 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -6.795 -4.569 3.198 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -7.082 -4.748 1.478 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -9.399 -2.325 3.020 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -5.541 -2.197 1.350 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -8.863 0.122 2.534 1.00 0.00 H new ATOM 400 N LEU B 6 -8.516 -4.935 5.065 1.00 0.00 N ATOM 401 CA LEU B 6 -8.822 -4.646 6.495 1.00 0.00 C ATOM 402 C LEU B 6 -8.406 -3.212 6.825 1.00 0.00 C ATOM 403 O LEU B 6 -8.802 -2.656 7.830 1.00 0.00 O ATOM 404 CB LEU B 6 -8.049 -5.618 7.389 1.00 0.00 C ATOM 405 CG LEU B 6 -9.020 -6.622 8.011 1.00 0.00 C ATOM 406 CD1 LEU B 6 -8.965 -7.935 7.230 1.00 0.00 C ATOM 407 CD2 LEU B 6 -8.624 -6.878 9.467 1.00 0.00 C ATOM 0 H LEU B 6 -7.717 -5.549 4.908 1.00 0.00 H new ATOM 0 HA LEU B 6 -9.892 -4.764 6.668 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -7.292 -6.142 6.805 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -7.525 -5.070 8.172 1.00 0.00 H new ATOM 0 HG LEU B 6 -10.032 -6.220 7.974 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -9.657 -8.651 7.673 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -9.246 -7.753 6.193 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.953 -8.338 7.267 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -9.316 -7.594 9.912 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -7.612 -7.281 9.503 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -8.662 -5.942 10.024 1.00 0.00 H new ATOM 419 N CYS B 7 -7.611 -2.610 5.980 1.00 0.00 N ATOM 420 CA CYS B 7 -7.165 -1.212 6.226 1.00 0.00 C ATOM 421 C CYS B 7 -6.039 -1.191 7.265 1.00 0.00 C ATOM 422 O CYS B 7 -5.425 -0.169 7.503 1.00 0.00 O ATOM 423 CB CYS B 7 -8.345 -0.393 6.733 1.00 0.00 C ATOM 424 SG CYS B 7 -8.040 1.362 6.415 1.00 0.00 S ATOM 0 H CYS B 7 -7.250 -3.032 5.124 1.00 0.00 H new ATOM 0 HA CYS B 7 -6.791 -0.785 5.295 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -9.262 -0.710 6.236 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -8.487 -0.561 7.801 1.00 0.00 H new ATOM 429 N GLY B 8 -5.755 -2.306 7.881 1.00 0.00 N ATOM 430 CA GLY B 8 -4.662 -2.336 8.894 1.00 0.00 C ATOM 431 C GLY B 8 -3.345 -2.671 8.196 1.00 0.00 C ATOM 432 O GLY B 8 -2.734 -1.830 7.567 1.00 0.00 O ATOM 0 H GLY B 8 -6.231 -3.195 7.727 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.587 -1.371 9.396 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.881 -3.078 9.662 1.00 0.00 H new ATOM 436 N SER B 9 -2.907 -3.895 8.292 1.00 0.00 N ATOM 437 CA SER B 9 -1.636 -4.281 7.622 1.00 0.00 C ATOM 438 C SER B 9 -1.900 -4.473 6.128 1.00 0.00 C ATOM 439 O SER B 9 -1.003 -4.399 5.312 1.00 0.00 O ATOM 440 CB SER B 9 -1.118 -5.589 8.222 1.00 0.00 C ATOM 441 OG SER B 9 0.215 -5.813 7.781 1.00 0.00 O ATOM 0 H SER B 9 -3.374 -4.643 8.805 1.00 0.00 H new ATOM 0 HA SER B 9 -0.890 -3.499 7.768 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.150 -5.541 9.310 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.757 -6.419 7.921 1.00 0.00 H new ATOM 0 HG SER B 9 0.550 -6.650 8.165 1.00 0.00 H new ATOM 447 N HIS B 10 -3.130 -4.720 5.767 1.00 0.00 N ATOM 448 CA HIS B 10 -3.464 -4.919 4.332 1.00 0.00 C ATOM 449 C HIS B 10 -3.337 -3.591 3.583 1.00 0.00 C ATOM 450 O HIS B 10 -2.848 -3.541 2.472 1.00 0.00 O ATOM 451 CB HIS B 10 -4.897 -5.440 4.210 1.00 0.00 C ATOM 452 CG HIS B 10 -5.009 -6.770 4.902 1.00 0.00 C ATOM 453 ND1 HIS B 10 -5.611 -7.866 4.304 1.00 0.00 N ATOM 454 CD2 HIS B 10 -4.602 -7.197 6.142 1.00 0.00 C ATOM 455 CE1 HIS B 10 -5.550 -8.889 5.177 1.00 0.00 C ATOM 456 NE2 HIS B 10 -4.945 -8.535 6.314 1.00 0.00 N ATOM 0 H HIS B 10 -3.920 -4.792 6.409 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.775 -5.643 3.898 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -5.593 -4.728 4.654 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -5.170 -5.541 3.160 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.093 -6.587 6.873 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.943 -9.876 4.982 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.772 -9.119 7.132 1.00 0.00 H new ATOM 464 N LEU B 11 -3.771 -2.511 4.177 1.00 0.00 N ATOM 465 CA LEU B 11 -3.667 -1.197 3.483 1.00 0.00 C ATOM 466 C LEU B 11 -2.205 -0.943 3.116 1.00 0.00 C ATOM 467 O LEU B 11 -1.892 -0.563 2.005 1.00 0.00 O ATOM 468 CB LEU B 11 -4.166 -0.081 4.402 1.00 0.00 C ATOM 469 CG LEU B 11 -4.689 1.079 3.552 1.00 0.00 C ATOM 470 CD1 LEU B 11 -5.203 2.193 4.464 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.556 1.620 2.678 1.00 0.00 C ATOM 0 H LEU B 11 -4.190 -2.483 5.106 1.00 0.00 H new ATOM 0 HA LEU B 11 -4.279 -1.212 2.581 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.957 -0.456 5.052 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.358 0.262 5.048 1.00 0.00 H new ATOM 0 HG LEU B 11 -5.503 0.725 2.919 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -5.575 3.018 3.856 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -6.010 1.809 5.088 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.391 2.547 5.099 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.927 2.446 2.072 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.743 1.972 3.313 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.190 0.827 2.026 1.00 0.00 H new ATOM 483 N VAL B 12 -1.306 -1.164 4.034 1.00 0.00 N ATOM 484 CA VAL B 12 0.134 -0.950 3.725 1.00 0.00 C ATOM 485 C VAL B 12 0.590 -2.047 2.768 1.00 0.00 C ATOM 486 O VAL B 12 1.307 -1.799 1.819 1.00 0.00 O ATOM 487 CB VAL B 12 0.955 -1.014 5.013 1.00 0.00 C ATOM 488 CG1 VAL B 12 0.737 -2.367 5.692 1.00 0.00 C ATOM 489 CG2 VAL B 12 2.439 -0.846 4.679 1.00 0.00 C ATOM 0 H VAL B 12 -1.506 -1.483 4.982 1.00 0.00 H new ATOM 0 HA VAL B 12 0.276 0.029 3.267 1.00 0.00 H new ATOM 0 HB VAL B 12 0.639 -0.216 5.685 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.323 -2.412 6.610 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -0.320 -2.489 5.929 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.053 -3.166 5.021 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.026 -0.891 5.596 1.00 0.00 H new ATOM 0 HG22 VAL B 12 2.753 -1.645 4.007 1.00 0.00 H new ATOM 0 HG23 VAL B 12 2.596 0.118 4.195 1.00 0.00 H new ATOM 499 N GLU B 13 0.161 -3.258 2.996 1.00 0.00 N ATOM 500 CA GLU B 13 0.553 -4.361 2.082 1.00 0.00 C ATOM 501 C GLU B 13 0.165 -3.957 0.662 1.00 0.00 C ATOM 502 O GLU B 13 0.805 -4.328 -0.302 1.00 0.00 O ATOM 503 CB GLU B 13 -0.187 -5.642 2.474 1.00 0.00 C ATOM 504 CG GLU B 13 0.790 -6.611 3.144 1.00 0.00 C ATOM 505 CD GLU B 13 0.132 -7.985 3.282 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.075 -8.694 2.291 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.303 -8.304 4.376 1.00 0.00 O ATOM 0 H GLU B 13 -0.442 -3.528 3.773 1.00 0.00 H new ATOM 0 HA GLU B 13 1.626 -4.543 2.145 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.007 -5.408 3.153 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.627 -6.105 1.591 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.702 -6.691 2.553 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.078 -6.234 4.125 1.00 0.00 H new ATOM 514 N ALA B 14 -0.879 -3.182 0.533 1.00 0.00 N ATOM 515 CA ALA B 14 -1.313 -2.733 -0.814 1.00 0.00 C ATOM 516 C ALA B 14 -0.264 -1.775 -1.376 1.00 0.00 C ATOM 517 O ALA B 14 0.141 -1.879 -2.515 1.00 0.00 O ATOM 518 CB ALA B 14 -2.661 -2.016 -0.708 1.00 0.00 C ATOM 0 H ALA B 14 -1.449 -2.842 1.307 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.420 -3.594 -1.474 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.977 -1.687 -1.698 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.405 -2.699 -0.297 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.562 -1.150 -0.053 1.00 0.00 H new ATOM 524 N LEU B 15 0.185 -0.849 -0.575 1.00 0.00 N ATOM 525 CA LEU B 15 1.219 0.112 -1.051 1.00 0.00 C ATOM 526 C LEU B 15 2.454 -0.680 -1.482 1.00 0.00 C ATOM 527 O LEU B 15 3.112 -0.351 -2.448 1.00 0.00 O ATOM 528 CB LEU B 15 1.547 1.111 0.079 1.00 0.00 C ATOM 529 CG LEU B 15 2.856 0.740 0.788 1.00 0.00 C ATOM 530 CD1 LEU B 15 4.040 1.242 -0.038 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.888 1.395 2.170 1.00 0.00 C ATOM 0 H LEU B 15 -0.120 -0.716 0.389 1.00 0.00 H new ATOM 0 HA LEU B 15 0.857 0.684 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.627 2.117 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.731 1.127 0.802 1.00 0.00 H new ATOM 0 HG LEU B 15 2.919 -0.343 0.895 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.971 0.979 0.464 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.017 0.780 -1.025 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.977 2.325 -0.143 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.817 1.133 2.676 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.827 2.478 2.061 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.042 1.042 2.760 1.00 0.00 H new ATOM 543 N TYR B 16 2.754 -1.737 -0.789 1.00 0.00 N ATOM 544 CA TYR B 16 3.921 -2.563 -1.182 1.00 0.00 C ATOM 545 C TYR B 16 3.583 -3.252 -2.502 1.00 0.00 C ATOM 546 O TYR B 16 4.362 -3.261 -3.434 1.00 0.00 O ATOM 547 CB TYR B 16 4.191 -3.615 -0.102 1.00 0.00 C ATOM 548 CG TYR B 16 5.134 -4.665 -0.642 1.00 0.00 C ATOM 549 CD1 TYR B 16 4.636 -5.722 -1.412 1.00 0.00 C ATOM 550 CD2 TYR B 16 6.505 -4.581 -0.371 1.00 0.00 C ATOM 551 CE1 TYR B 16 5.508 -6.696 -1.912 1.00 0.00 C ATOM 552 CE2 TYR B 16 7.378 -5.554 -0.871 1.00 0.00 C ATOM 553 CZ TYR B 16 6.879 -6.612 -1.642 1.00 0.00 C ATOM 554 OH TYR B 16 7.740 -7.571 -2.134 1.00 0.00 O ATOM 0 H TYR B 16 2.243 -2.064 0.031 1.00 0.00 H new ATOM 0 HA TYR B 16 4.810 -1.942 -1.295 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.623 -3.143 0.780 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.255 -4.078 0.211 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.578 -5.786 -1.621 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.889 -3.765 0.224 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.123 -7.512 -2.506 1.00 0.00 H new ATOM 0 HE2 TYR B 16 8.436 -5.489 -0.663 1.00 0.00 H new ATOM 0 HH TYR B 16 7.288 -8.090 -2.831 1.00 0.00 H new ATOM 564 N LEU B 17 2.417 -3.829 -2.577 1.00 0.00 N ATOM 565 CA LEU B 17 1.998 -4.526 -3.823 1.00 0.00 C ATOM 566 C LEU B 17 1.744 -3.524 -4.952 1.00 0.00 C ATOM 567 O LEU B 17 2.136 -3.745 -6.080 1.00 0.00 O ATOM 568 CB LEU B 17 0.726 -5.333 -3.557 1.00 0.00 C ATOM 569 CG LEU B 17 0.482 -6.302 -4.715 1.00 0.00 C ATOM 570 CD1 LEU B 17 -0.167 -7.582 -4.183 1.00 0.00 C ATOM 571 CD2 LEU B 17 -0.449 -5.648 -5.738 1.00 0.00 C ATOM 0 H LEU B 17 1.731 -3.847 -1.822 1.00 0.00 H new ATOM 0 HA LEU B 17 2.802 -5.195 -4.130 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.822 -5.885 -2.622 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.126 -4.662 -3.445 1.00 0.00 H new ATOM 0 HG LEU B 17 1.432 -6.547 -5.190 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.341 -8.272 -5.009 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.494 -8.049 -3.453 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.117 -7.338 -3.708 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.624 -6.337 -6.564 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.399 -5.404 -5.262 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.011 -4.736 -6.118 1.00 0.00 H new ATOM 583 N VAL B 18 1.088 -2.429 -4.675 1.00 0.00 N ATOM 584 CA VAL B 18 0.825 -1.450 -5.768 1.00 0.00 C ATOM 585 C VAL B 18 2.161 -1.059 -6.387 1.00 0.00 C ATOM 586 O VAL B 18 2.334 -1.072 -7.589 1.00 0.00 O ATOM 587 CB VAL B 18 0.149 -0.185 -5.224 1.00 0.00 C ATOM 588 CG1 VAL B 18 -1.243 -0.495 -4.660 1.00 0.00 C ATOM 589 CG2 VAL B 18 1.010 0.418 -4.129 1.00 0.00 C ATOM 0 H VAL B 18 0.728 -2.173 -3.756 1.00 0.00 H new ATOM 0 HA VAL B 18 0.164 -1.908 -6.503 1.00 0.00 H new ATOM 0 HB VAL B 18 0.037 0.521 -6.047 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.695 0.422 -4.283 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -1.870 -0.911 -5.448 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.154 -1.217 -3.848 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.530 1.317 -3.742 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.131 -0.305 -3.322 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.988 0.675 -4.535 1.00 0.00 H new ATOM 599 N CYS B 19 3.109 -0.723 -5.565 1.00 0.00 N ATOM 600 CA CYS B 19 4.448 -0.339 -6.084 1.00 0.00 C ATOM 601 C CYS B 19 5.339 -0.006 -4.898 1.00 0.00 C ATOM 602 O CYS B 19 6.171 0.876 -4.958 1.00 0.00 O ATOM 603 CB CYS B 19 4.346 0.880 -7.015 1.00 0.00 C ATOM 604 SG CYS B 19 2.856 1.844 -6.642 1.00 0.00 S ATOM 0 H CYS B 19 3.015 -0.697 -4.550 1.00 0.00 H new ATOM 0 HA CYS B 19 4.866 -1.166 -6.658 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.230 1.507 -6.900 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.322 0.550 -8.054 1.00 0.00 H new ATOM 609 N GLY B 20 5.166 -0.707 -3.812 1.00 0.00 N ATOM 610 CA GLY B 20 6.006 -0.426 -2.613 1.00 0.00 C ATOM 611 C GLY B 20 6.930 -1.614 -2.347 1.00 0.00 C ATOM 612 O GLY B 20 7.197 -1.967 -1.216 1.00 0.00 O ATOM 0 H GLY B 20 4.484 -1.458 -3.702 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.595 0.477 -2.772 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.371 -0.244 -1.746 1.00 0.00 H new ATOM 616 N GLU B 21 7.423 -2.232 -3.385 1.00 0.00 N ATOM 617 CA GLU B 21 8.334 -3.396 -3.199 1.00 0.00 C ATOM 618 C GLU B 21 9.693 -3.078 -3.826 1.00 0.00 C ATOM 619 O GLU B 21 10.714 -3.588 -3.411 1.00 0.00 O ATOM 620 CB GLU B 21 7.734 -4.627 -3.881 1.00 0.00 C ATOM 621 CG GLU B 21 8.783 -5.739 -3.944 1.00 0.00 C ATOM 622 CD GLU B 21 9.638 -5.564 -5.201 1.00 0.00 C ATOM 623 OE1 GLU B 21 9.393 -4.620 -5.934 1.00 0.00 O ATOM 624 OE2 GLU B 21 10.523 -6.378 -5.409 1.00 0.00 O ATOM 0 H GLU B 21 7.234 -1.980 -4.355 1.00 0.00 H new ATOM 0 HA GLU B 21 8.459 -3.596 -2.135 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.858 -4.970 -3.330 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.399 -4.372 -4.886 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.414 -5.709 -3.055 1.00 0.00 H new ATOM 0 HG3 GLU B 21 8.295 -6.714 -3.956 1.00 0.00 H new ATOM 631 N ARG B 22 9.711 -2.238 -4.825 1.00 0.00 N ATOM 632 CA ARG B 22 10.997 -1.887 -5.480 1.00 0.00 C ATOM 633 C ARG B 22 11.695 -0.789 -4.679 1.00 0.00 C ATOM 634 O ARG B 22 12.846 -0.912 -4.307 1.00 0.00 O ATOM 635 CB ARG B 22 10.728 -1.390 -6.902 1.00 0.00 C ATOM 636 CG ARG B 22 11.781 -1.964 -7.852 1.00 0.00 C ATOM 637 CD ARG B 22 13.164 -1.444 -7.457 1.00 0.00 C ATOM 638 NE ARG B 22 13.871 -0.942 -8.669 1.00 0.00 N ATOM 639 CZ ARG B 22 14.717 -1.712 -9.297 1.00 0.00 C ATOM 640 NH1 ARG B 22 14.282 -2.720 -10.002 1.00 0.00 N ATOM 641 NH2 ARG B 22 15.998 -1.473 -9.221 1.00 0.00 N ATOM 0 H ARG B 22 8.887 -1.780 -5.215 1.00 0.00 H new ATOM 0 HA ARG B 22 11.636 -2.769 -5.519 1.00 0.00 H new ATOM 0 HB2 ARG B 22 9.731 -1.693 -7.222 1.00 0.00 H new ATOM 0 HB3 ARG B 22 10.754 -0.301 -6.929 1.00 0.00 H new ATOM 0 HG2 ARG B 22 11.766 -3.053 -7.813 1.00 0.00 H new ATOM 0 HG3 ARG B 22 11.553 -1.679 -8.879 1.00 0.00 H new ATOM 0 HD2 ARG B 22 13.067 -0.645 -6.722 1.00 0.00 H new ATOM 0 HD3 ARG B 22 13.743 -2.240 -6.988 1.00 0.00 H new ATOM 0 HE ARG B 22 13.694 0.004 -9.008 1.00 0.00 H new ATOM 0 HH11 ARG B 22 13.281 -2.906 -10.062 1.00 0.00 H new ATOM 0 HH12 ARG B 22 14.943 -3.322 -10.493 1.00 0.00 H new ATOM 0 HH21 ARG B 22 16.338 -0.684 -8.671 1.00 0.00 H new ATOM 0 HH22 ARG B 22 16.659 -2.075 -9.712 1.00 0.00 H new ATOM 655 N GLY B 23 11.007 0.283 -4.411 1.00 0.00 N ATOM 656 CA GLY B 23 11.626 1.394 -3.633 1.00 0.00 C ATOM 657 C GLY B 23 11.402 1.161 -2.138 1.00 0.00 C ATOM 658 O GLY B 23 11.488 2.071 -1.338 1.00 0.00 O ATOM 0 H GLY B 23 10.041 0.440 -4.697 1.00 0.00 H new ATOM 0 HA2 GLY B 23 12.693 1.450 -3.847 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.190 2.347 -3.932 1.00 0.00 H new ATOM 662 N PHE B 24 11.115 -0.053 -1.754 1.00 0.00 N ATOM 663 CA PHE B 24 10.886 -0.345 -0.311 1.00 0.00 C ATOM 664 C PHE B 24 12.041 -1.193 0.227 1.00 0.00 C ATOM 665 O PHE B 24 12.504 -0.998 1.333 1.00 0.00 O ATOM 666 CB PHE B 24 9.570 -1.111 -0.150 1.00 0.00 C ATOM 667 CG PHE B 24 8.515 -0.201 0.437 1.00 0.00 C ATOM 668 CD1 PHE B 24 8.582 1.182 0.225 1.00 0.00 C ATOM 669 CD2 PHE B 24 7.469 -0.742 1.193 1.00 0.00 C ATOM 670 CE1 PHE B 24 7.604 2.022 0.770 1.00 0.00 C ATOM 671 CE2 PHE B 24 6.490 0.098 1.737 1.00 0.00 C ATOM 672 CZ PHE B 24 6.558 1.480 1.526 1.00 0.00 C ATOM 0 H PHE B 24 11.029 -0.855 -2.378 1.00 0.00 H new ATOM 0 HA PHE B 24 10.833 0.590 0.247 1.00 0.00 H new ATOM 0 HB2 PHE B 24 9.239 -1.490 -1.117 1.00 0.00 H new ATOM 0 HB3 PHE B 24 9.719 -1.975 0.497 1.00 0.00 H new ATOM 0 HD1 PHE B 24 9.388 1.600 -0.359 1.00 0.00 H new ATOM 0 HD2 PHE B 24 7.417 -1.808 1.357 1.00 0.00 H new ATOM 0 HE1 PHE B 24 7.656 3.088 0.607 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.682 -0.320 2.319 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.803 2.128 1.946 1.00 0.00 H new