USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 11 CYS SG : rot -134:sc= -1.71! USER MOD Set 1.2: B 14 CYS SG : rot 130:sc= -0.129 USER MOD Set 1.3: B 27 SER OG : rot -140:sc= 0.0353 USER MOD Set 1.4: B 31 HIS : no HE2:sc= 0.0737 K(o=-5.1,f=-6.3!) USER MOD Set 1.5: B 35 HIS : no HE2:sc= -3.36! C(o=-5.1!,f=-6.3!) USER MOD Set 2.1: B 23 CYS SG : rot 60:sc= 1.19 USER MOD Set 2.2: B 26 CYS SG : rot 120:sc= 0.312 USER MOD Set 2.3: B 48 CYS SG : rot -147:sc= 1.23 USER MOD Set 2.4: B 51 CYS SG : rot 128:sc= 0.616 USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 44 THR OG1 : rot 180:sc= 0.0021 USER MOD Single : B 47 ASN : amide:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : B 53 MET CE :methyl 166:sc= -0.064 (180deg=-0.36) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 9.423 -2.297 1.049 1.00 1.35 N ATOM 100 CA LEU B 8 9.242 -0.852 1.092 1.00 1.05 C ATOM 101 C LEU B 8 10.557 -0.108 0.860 1.00 0.94 C ATOM 102 O LEU B 8 10.575 1.119 0.767 1.00 1.20 O ATOM 103 CB LEU B 8 8.609 -0.441 2.429 1.00 1.07 C ATOM 104 CG LEU B 8 9.337 -0.912 3.695 1.00 1.19 C ATOM 105 CD1 LEU B 8 10.488 0.019 4.045 1.00 1.32 C ATOM 106 CD2 LEU B 8 8.361 -1.018 4.857 1.00 1.43 C ATOM 0 HA LEU B 8 8.569 -0.573 0.281 1.00 1.05 H new ATOM 0 HB2 LEU B 8 8.542 0.647 2.457 1.00 1.07 H new ATOM 0 HB3 LEU B 8 7.589 -0.824 2.458 1.00 1.07 H new ATOM 0 HG LEU B 8 9.755 -1.899 3.499 1.00 1.19 H new ATOM 0 HD11 LEU B 8 10.985 -0.340 4.946 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.202 0.041 3.221 1.00 1.32 H new ATOM 0 HD13 LEU B 8 10.103 1.024 4.219 1.00 1.32 H new ATOM 0 HD21 LEU B 8 8.891 -1.353 5.748 1.00 1.43 H new ATOM 0 HD22 LEU B 8 7.914 -0.042 5.046 1.00 1.43 H new ATOM 0 HD23 LEU B 8 7.578 -1.735 4.610 1.00 1.43 H new ATOM 118 N ASP B 9 11.651 -0.852 0.763 1.00 0.94 N ATOM 119 CA ASP B 9 12.961 -0.250 0.537 1.00 1.23 C ATOM 120 C ASP B 9 13.116 0.178 -0.915 1.00 1.14 C ATOM 121 O ASP B 9 13.722 1.207 -1.213 1.00 1.47 O ATOM 122 CB ASP B 9 14.087 -1.211 0.927 1.00 1.62 C ATOM 123 CG ASP B 9 14.383 -1.194 2.415 1.00 2.10 C ATOM 124 OD1 ASP B 9 14.836 -0.152 2.930 1.00 2.46 O ATOM 125 OD2 ASP B 9 14.138 -2.220 3.083 1.00 2.61 O ATOM 0 H ASP B 9 11.659 -1.869 0.837 1.00 0.94 H new ATOM 0 HA ASP B 9 13.031 0.634 1.171 1.00 1.23 H new ATOM 0 HB2 ASP B 9 13.816 -2.223 0.626 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.991 -0.947 0.378 1.00 1.62 H new ATOM 130 N GLU B 10 12.573 -0.626 -1.813 1.00 0.84 N ATOM 131 CA GLU B 10 12.579 -0.307 -3.238 1.00 0.80 C ATOM 132 C GLU B 10 11.512 0.737 -3.546 1.00 0.65 C ATOM 133 O GLU B 10 11.577 1.452 -4.547 1.00 0.75 O ATOM 134 CB GLU B 10 12.332 -1.576 -4.056 1.00 0.91 C ATOM 135 CG GLU B 10 13.314 -2.699 -3.750 1.00 1.39 C ATOM 136 CD GLU B 10 12.942 -4.000 -4.426 1.00 2.01 C ATOM 137 OE1 GLU B 10 13.366 -4.217 -5.583 1.00 2.28 O ATOM 138 OE2 GLU B 10 12.225 -4.813 -3.807 1.00 2.67 O ATOM 0 H GLU B 10 12.119 -1.510 -1.583 1.00 0.84 H new ATOM 0 HA GLU B 10 13.553 0.102 -3.507 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.318 -1.929 -3.866 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.391 -1.332 -5.117 1.00 0.91 H new ATOM 0 HG2 GLU B 10 14.312 -2.400 -4.070 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.358 -2.854 -2.672 1.00 1.39 H new ATOM 145 N CYS B 11 10.526 0.797 -2.673 1.00 0.50 N ATOM 146 CA CYS B 11 9.420 1.731 -2.778 1.00 0.37 C ATOM 147 C CYS B 11 9.847 3.135 -2.355 1.00 0.30 C ATOM 148 O CYS B 11 9.957 3.434 -1.163 1.00 0.30 O ATOM 149 CB CYS B 11 8.309 1.208 -1.881 1.00 0.34 C ATOM 150 SG CYS B 11 6.749 2.111 -1.902 1.00 0.26 S ATOM 0 H CYS B 11 10.469 0.188 -1.857 1.00 0.50 H new ATOM 0 HA CYS B 11 9.078 1.806 -3.810 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.106 0.174 -2.160 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.679 1.194 -0.856 1.00 0.34 H new ATOM 0 HG CYS B 11 6.340 2.299 -0.682 1.00 0.26 H new ATOM 155 N GLU B 12 10.073 3.996 -3.339 1.00 0.31 N ATOM 156 CA GLU B 12 10.550 5.351 -3.084 1.00 0.32 C ATOM 157 C GLU B 12 9.514 6.183 -2.342 1.00 0.24 C ATOM 158 O GLU B 12 9.869 7.094 -1.596 1.00 0.27 O ATOM 159 CB GLU B 12 10.936 6.052 -4.384 1.00 0.45 C ATOM 160 CG GLU B 12 12.169 5.468 -5.058 1.00 1.12 C ATOM 161 CD GLU B 12 13.398 5.510 -4.171 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.952 6.609 -3.956 1.00 2.04 O ATOM 163 OE2 GLU B 12 13.825 4.442 -3.690 1.00 2.54 O ATOM 0 H GLU B 12 9.933 3.779 -4.326 1.00 0.31 H new ATOM 0 HA GLU B 12 11.434 5.261 -2.453 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.096 5.999 -5.077 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.113 7.108 -4.177 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.967 4.435 -5.343 1.00 1.12 H new ATOM 0 HG3 GLU B 12 12.371 6.019 -5.977 1.00 1.12 H new ATOM 170 N VAL B 13 8.238 5.878 -2.533 1.00 0.23 N ATOM 171 CA VAL B 13 7.190 6.627 -1.862 1.00 0.22 C ATOM 172 C VAL B 13 7.171 6.290 -0.371 1.00 0.19 C ATOM 173 O VAL B 13 6.912 7.154 0.463 1.00 0.22 O ATOM 174 CB VAL B 13 5.798 6.402 -2.498 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.376 4.952 -2.428 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.753 7.286 -1.838 1.00 0.81 C ATOM 0 H VAL B 13 7.908 5.127 -3.139 1.00 0.23 H new ATOM 0 HA VAL B 13 7.419 7.686 -1.985 1.00 0.22 H new ATOM 0 HB VAL B 13 5.877 6.676 -3.550 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.393 4.837 -2.885 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.099 4.336 -2.962 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.331 4.636 -1.386 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.782 7.110 -2.302 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.695 7.050 -0.775 1.00 0.81 H new ATOM 0 HG23 VAL B 13 5.031 8.333 -1.963 1.00 0.81 H new ATOM 186 N CYS B 14 7.482 5.039 -0.032 1.00 0.20 N ATOM 187 CA CYS B 14 7.651 4.657 1.365 1.00 0.22 C ATOM 188 C CYS B 14 8.881 5.345 1.941 1.00 0.22 C ATOM 189 O CYS B 14 8.929 5.685 3.122 1.00 0.28 O ATOM 190 CB CYS B 14 7.774 3.140 1.515 1.00 0.29 C ATOM 191 SG CYS B 14 6.197 2.289 1.778 1.00 0.37 S ATOM 0 H CYS B 14 7.620 4.281 -0.700 1.00 0.20 H new ATOM 0 HA CYS B 14 6.766 4.975 1.917 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.248 2.735 0.621 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.436 2.922 2.353 1.00 0.29 H new ATOM 0 HG CYS B 14 6.098 1.293 0.949 1.00 0.37 H new ATOM 196 N ARG B 15 9.862 5.564 1.078 1.00 0.22 N ATOM 197 CA ARG B 15 11.065 6.296 1.444 1.00 0.28 C ATOM 198 C ARG B 15 10.719 7.759 1.722 1.00 0.26 C ATOM 199 O ARG B 15 11.293 8.388 2.609 1.00 0.32 O ATOM 200 CB ARG B 15 12.103 6.183 0.325 1.00 0.38 C ATOM 201 CG ARG B 15 13.424 6.870 0.621 1.00 1.13 C ATOM 202 CD ARG B 15 14.374 6.767 -0.562 1.00 1.15 C ATOM 203 NE ARG B 15 15.649 7.441 -0.314 1.00 1.70 N ATOM 204 CZ ARG B 15 16.466 7.868 -1.277 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.141 7.704 -2.557 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.609 8.461 -0.959 1.00 2.84 N ATOM 0 H ARG B 15 9.847 5.242 0.110 1.00 0.22 H new ATOM 0 HA ARG B 15 11.490 5.866 2.351 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.293 5.128 0.128 1.00 0.38 H new ATOM 0 HB3 ARG B 15 11.683 6.607 -0.587 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.246 7.919 0.858 1.00 1.13 H new ATOM 0 HG3 ARG B 15 13.883 6.418 1.500 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.559 5.716 -0.785 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.902 7.202 -1.443 1.00 1.15 H new ATOM 0 HE ARG B 15 15.930 7.593 0.655 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.262 7.249 -2.806 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.770 8.033 -3.289 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.861 8.590 0.021 1.00 2.84 H new ATOM 0 HH22 ARG B 15 18.236 8.788 -1.694 1.00 2.84 H new ATOM 220 N ASP B 16 9.763 8.285 0.961 1.00 0.24 N ATOM 221 CA ASP B 16 9.245 9.636 1.185 1.00 0.31 C ATOM 222 C ASP B 16 8.315 9.683 2.395 1.00 0.35 C ATOM 223 O ASP B 16 7.761 10.736 2.717 1.00 0.50 O ATOM 224 CB ASP B 16 8.481 10.153 -0.042 1.00 0.36 C ATOM 225 CG ASP B 16 9.377 10.477 -1.221 1.00 1.14 C ATOM 226 OD1 ASP B 16 10.377 11.207 -1.040 1.00 1.16 O ATOM 227 OD2 ASP B 16 9.091 10.002 -2.336 1.00 2.12 O ATOM 0 H ASP B 16 9.328 7.795 0.179 1.00 0.24 H new ATOM 0 HA ASP B 16 10.110 10.274 1.369 1.00 0.31 H new ATOM 0 HB2 ASP B 16 7.750 9.404 -0.347 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.924 11.047 0.237 1.00 0.36 H new ATOM 232 N GLY B 17 8.137 8.548 3.057 1.00 0.30 N ATOM 233 CA GLY B 17 7.273 8.496 4.223 1.00 0.37 C ATOM 234 C GLY B 17 5.804 8.393 3.855 1.00 0.43 C ATOM 235 O GLY B 17 4.937 8.862 4.596 1.00 0.70 O ATOM 0 H GLY B 17 8.575 7.661 2.808 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.551 7.641 4.839 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.431 9.389 4.828 1.00 0.37 H new ATOM 239 N GLY B 18 5.530 7.797 2.702 1.00 0.29 N ATOM 240 CA GLY B 18 4.161 7.586 2.267 1.00 0.44 C ATOM 241 C GLY B 18 3.405 6.600 3.140 1.00 0.35 C ATOM 242 O GLY B 18 4.007 5.816 3.882 1.00 0.47 O ATOM 0 H GLY B 18 6.238 7.453 2.054 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.635 8.540 2.267 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.164 7.224 1.239 1.00 0.44 H new ATOM 246 N GLU B 19 2.087 6.636 3.038 1.00 0.34 N ATOM 247 CA GLU B 19 1.223 5.775 3.830 1.00 0.38 C ATOM 248 C GLU B 19 0.754 4.570 3.029 1.00 0.31 C ATOM 249 O GLU B 19 0.863 4.536 1.802 1.00 0.36 O ATOM 250 CB GLU B 19 0.010 6.557 4.336 1.00 0.56 C ATOM 251 CG GLU B 19 0.314 7.459 5.520 1.00 0.77 C ATOM 252 CD GLU B 19 0.874 6.697 6.704 1.00 1.52 C ATOM 253 OE1 GLU B 19 0.133 5.893 7.310 1.00 1.89 O ATOM 254 OE2 GLU B 19 2.060 6.897 7.035 1.00 2.31 O ATOM 0 H GLU B 19 1.586 7.261 2.406 1.00 0.34 H new ATOM 0 HA GLU B 19 1.805 5.418 4.680 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.386 7.163 3.521 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.773 5.853 4.619 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.027 8.225 5.215 1.00 0.77 H new ATOM 0 HG3 GLU B 19 -0.597 7.975 5.823 1.00 0.77 H new ATOM 261 N LEU B 20 0.241 3.585 3.745 1.00 0.34 N ATOM 262 CA LEU B 20 -0.334 2.401 3.138 1.00 0.30 C ATOM 263 C LEU B 20 -1.837 2.383 3.363 1.00 0.29 C ATOM 264 O LEU B 20 -2.313 2.664 4.464 1.00 0.36 O ATOM 265 CB LEU B 20 0.295 1.138 3.725 1.00 0.34 C ATOM 266 CG LEU B 20 1.653 0.751 3.136 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.317 -0.305 4.001 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.485 0.235 1.711 1.00 0.54 C ATOM 0 H LEU B 20 0.212 3.585 4.765 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.131 2.425 2.067 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.409 1.275 4.800 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.395 0.307 3.581 1.00 0.34 H new ATOM 0 HG LEU B 20 2.288 1.636 3.113 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.283 -0.572 3.572 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.463 0.088 5.007 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.682 -1.190 4.046 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.460 -0.036 1.305 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.837 -0.641 1.715 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.038 1.013 1.092 1.00 0.54 H new ATOM 280 N PHE B 21 -2.579 2.053 2.323 1.00 0.28 N ATOM 281 CA PHE B 21 -4.031 2.042 2.394 1.00 0.32 C ATOM 282 C PHE B 21 -4.529 0.608 2.269 1.00 0.27 C ATOM 283 O PHE B 21 -5.585 0.337 1.698 1.00 0.31 O ATOM 284 CB PHE B 21 -4.602 2.922 1.273 1.00 0.42 C ATOM 285 CG PHE B 21 -3.948 4.282 1.215 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.313 5.281 2.105 1.00 0.69 C ATOM 287 CD2 PHE B 21 -2.952 4.553 0.285 1.00 0.71 C ATOM 288 CE1 PHE B 21 -3.698 6.517 2.072 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.338 5.791 0.248 1.00 0.88 C ATOM 290 CZ PHE B 21 -2.711 6.772 1.141 1.00 0.95 C ATOM 0 H PHE B 21 -2.200 1.788 1.414 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.364 2.443 3.351 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.469 2.417 0.316 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.675 3.044 1.422 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.088 5.090 2.833 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.654 3.788 -0.417 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -3.989 7.284 2.774 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.566 5.989 -0.481 1.00 0.88 H new ATOM 0 HZ PHE B 21 -2.232 7.739 1.113 1.00 0.95 H new ATOM 300 N CYS B 22 -3.731 -0.314 2.783 1.00 0.22 N ATOM 301 CA CYS B 22 -4.014 -1.729 2.646 1.00 0.20 C ATOM 302 C CYS B 22 -3.684 -2.490 3.929 1.00 0.22 C ATOM 303 O CYS B 22 -2.941 -1.998 4.779 1.00 0.28 O ATOM 304 CB CYS B 22 -3.181 -2.281 1.486 1.00 0.25 C ATOM 305 SG CYS B 22 -3.445 -1.416 -0.092 1.00 0.61 S ATOM 0 H CYS B 22 -2.878 -0.104 3.301 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.078 -1.860 2.449 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.125 -2.220 1.749 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.416 -3.337 1.353 1.00 0.25 H new ATOM 310 N CYS B 23 -4.249 -3.692 4.059 1.00 0.22 N ATOM 311 CA CYS B 23 -3.904 -4.597 5.156 1.00 0.28 C ATOM 312 C CYS B 23 -2.478 -5.096 4.966 1.00 0.25 C ATOM 313 O CYS B 23 -1.941 -4.969 3.870 1.00 0.27 O ATOM 314 CB CYS B 23 -4.844 -5.807 5.174 1.00 0.44 C ATOM 315 SG CYS B 23 -6.582 -5.407 4.921 1.00 0.96 S ATOM 0 H CYS B 23 -4.949 -4.062 3.416 1.00 0.22 H new ATOM 0 HA CYS B 23 -3.999 -4.053 6.096 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.529 -6.507 4.400 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -4.738 -6.319 6.130 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.732 -4.837 3.762 1.00 0.96 H new ATOM 320 N ASP B 24 -1.874 -5.670 6.003 1.00 0.29 N ATOM 321 CA ASP B 24 -0.521 -6.227 5.882 1.00 0.36 C ATOM 322 C ASP B 24 -0.434 -7.176 4.695 1.00 0.38 C ATOM 323 O ASP B 24 0.401 -7.000 3.808 1.00 0.40 O ATOM 324 CB ASP B 24 -0.104 -6.968 7.157 1.00 0.45 C ATOM 325 CG ASP B 24 0.057 -6.047 8.344 1.00 0.92 C ATOM 326 OD1 ASP B 24 1.011 -5.241 8.346 1.00 1.15 O ATOM 327 OD2 ASP B 24 -0.776 -6.110 9.273 1.00 1.44 O ATOM 0 H ASP B 24 -2.291 -5.763 6.929 1.00 0.29 H new ATOM 0 HA ASP B 24 0.160 -5.390 5.727 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -0.850 -7.727 7.391 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.836 -7.490 6.978 1.00 0.45 H new ATOM 332 N THR B 25 -1.335 -8.153 4.662 1.00 0.42 N ATOM 333 CA THR B 25 -1.366 -9.137 3.594 1.00 0.46 C ATOM 334 C THR B 25 -1.569 -8.471 2.232 1.00 0.35 C ATOM 335 O THR B 25 -0.834 -8.738 1.284 1.00 0.37 O ATOM 336 CB THR B 25 -2.484 -10.163 3.840 1.00 0.59 C ATOM 337 OG1 THR B 25 -2.348 -10.716 5.156 1.00 0.72 O ATOM 338 CG2 THR B 25 -2.438 -11.280 2.811 1.00 0.64 C ATOM 0 H THR B 25 -2.057 -8.282 5.371 1.00 0.42 H new ATOM 0 HA THR B 25 -0.403 -9.648 3.588 1.00 0.46 H new ATOM 0 HB THR B 25 -3.443 -9.653 3.749 1.00 0.59 H new ATOM 0 HG1 THR B 25 -3.062 -11.369 5.312 1.00 0.72 H new ATOM 0 HG21 THR B 25 -3.240 -11.991 3.010 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.564 -10.861 1.813 1.00 0.64 H new ATOM 0 HG23 THR B 25 -1.477 -11.791 2.871 1.00 0.64 H new ATOM 346 N CYS B 26 -2.547 -7.574 2.154 1.00 0.30 N ATOM 347 CA CYS B 26 -2.865 -6.898 0.902 1.00 0.28 C ATOM 348 C CYS B 26 -1.705 -5.995 0.460 1.00 0.22 C ATOM 349 O CYS B 26 -1.448 -5.835 -0.732 1.00 0.25 O ATOM 350 CB CYS B 26 -4.160 -6.091 1.062 1.00 0.41 C ATOM 351 SG CYS B 26 -5.560 -7.073 1.656 1.00 0.59 S ATOM 0 H CYS B 26 -3.132 -7.299 2.943 1.00 0.30 H new ATOM 0 HA CYS B 26 -3.014 -7.647 0.125 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.983 -5.270 1.757 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.421 -5.646 0.102 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.988 -6.582 2.781 1.00 0.59 H new ATOM 356 N SER B 27 -1.002 -5.428 1.436 1.00 0.19 N ATOM 357 CA SER B 27 0.154 -4.579 1.173 1.00 0.20 C ATOM 358 C SER B 27 1.332 -5.405 0.670 1.00 0.24 C ATOM 359 O SER B 27 2.116 -4.946 -0.150 1.00 0.33 O ATOM 360 CB SER B 27 0.557 -3.825 2.446 1.00 0.24 C ATOM 361 OG SER B 27 1.710 -3.028 2.238 1.00 1.21 O ATOM 0 H SER B 27 -1.217 -5.544 2.426 1.00 0.19 H new ATOM 0 HA SER B 27 -0.122 -3.861 0.401 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.269 -3.193 2.772 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.747 -4.539 3.247 1.00 0.24 H new ATOM 0 HG SER B 27 2.292 -3.083 3.025 1.00 1.21 H new ATOM 367 N ARG B 28 1.454 -6.631 1.158 1.00 0.23 N ATOM 368 CA ARG B 28 2.565 -7.485 0.769 1.00 0.29 C ATOM 369 C ARG B 28 2.358 -8.045 -0.629 1.00 0.25 C ATOM 370 O ARG B 28 3.315 -8.396 -1.316 1.00 0.32 O ATOM 371 CB ARG B 28 2.750 -8.623 1.774 1.00 0.41 C ATOM 372 CG ARG B 28 3.227 -8.157 3.142 1.00 1.16 C ATOM 373 CD ARG B 28 3.489 -9.329 4.076 1.00 1.29 C ATOM 374 NE ARG B 28 4.534 -10.221 3.566 1.00 1.92 N ATOM 375 CZ ARG B 28 5.234 -11.058 4.331 1.00 2.37 C ATOM 376 NH1 ARG B 28 4.992 -11.129 5.633 1.00 2.25 N ATOM 377 NH2 ARG B 28 6.175 -11.822 3.794 1.00 3.35 N ATOM 0 H ARG B 28 0.802 -7.054 1.819 1.00 0.23 H new ATOM 0 HA ARG B 28 3.469 -6.876 0.763 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.804 -9.152 1.889 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.468 -9.338 1.372 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.139 -7.571 3.029 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.478 -7.500 3.584 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.782 -8.952 5.056 1.00 1.29 H new ATOM 0 HD3 ARG B 28 2.567 -9.894 4.214 1.00 1.29 H new ATOM 0 HE ARG B 28 4.737 -10.200 2.567 1.00 1.92 H new ATOM 0 HH11 ARG B 28 4.269 -10.542 6.050 1.00 2.25 H new ATOM 0 HH12 ARG B 28 5.529 -11.770 6.217 1.00 2.25 H new ATOM 0 HH21 ARG B 28 6.365 -11.770 2.793 1.00 3.35 H new ATOM 0 HH22 ARG B 28 6.709 -12.462 4.382 1.00 3.35 H new ATOM 391 N VAL B 29 1.105 -8.126 -1.049 1.00 0.21 N ATOM 392 CA VAL B 29 0.784 -8.651 -2.365 1.00 0.22 C ATOM 393 C VAL B 29 0.760 -7.536 -3.409 1.00 0.20 C ATOM 394 O VAL B 29 1.280 -7.701 -4.515 1.00 0.24 O ATOM 395 CB VAL B 29 -0.567 -9.397 -2.362 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.878 -9.966 -3.737 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.562 -10.510 -1.329 1.00 0.30 C ATOM 0 H VAL B 29 0.297 -7.836 -0.499 1.00 0.21 H new ATOM 0 HA VAL B 29 1.568 -9.362 -2.627 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.344 -8.678 -2.101 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.835 -10.487 -3.707 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.928 -9.155 -4.463 1.00 0.30 H new ATOM 0 HG13 VAL B 29 -0.094 -10.665 -4.027 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.523 -11.024 -1.343 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.232 -11.220 -1.562 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.391 -10.087 -0.339 1.00 0.30 H new ATOM 407 N PHE B 30 0.179 -6.395 -3.055 1.00 0.18 N ATOM 408 CA PHE B 30 0.045 -5.285 -3.995 1.00 0.21 C ATOM 409 C PHE B 30 0.661 -4.009 -3.430 1.00 0.18 C ATOM 410 O PHE B 30 0.014 -2.967 -3.412 1.00 0.21 O ATOM 411 CB PHE B 30 -1.432 -5.004 -4.309 1.00 0.25 C ATOM 412 CG PHE B 30 -2.226 -6.193 -4.773 1.00 0.33 C ATOM 413 CD1 PHE B 30 -2.007 -6.729 -6.033 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.177 -6.785 -3.952 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.718 -7.829 -6.467 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.892 -7.884 -4.384 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.724 -8.375 -5.617 1.00 0.53 C ATOM 0 H PHE B 30 -0.206 -6.213 -2.128 1.00 0.18 H new ATOM 0 HA PHE B 30 0.569 -5.577 -4.905 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.906 -4.597 -3.415 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.483 -4.232 -5.076 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.271 -6.280 -6.683 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.359 -6.382 -2.967 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.516 -8.268 -7.433 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.598 -8.355 -3.716 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.349 -9.183 -5.968 1.00 0.53 H new ATOM 427 N HIS B 31 1.905 -4.083 -2.974 1.00 0.18 N ATOM 428 CA HIS B 31 2.554 -2.931 -2.348 1.00 0.19 C ATOM 429 C HIS B 31 2.644 -1.756 -3.317 1.00 0.22 C ATOM 430 O HIS B 31 2.226 -0.650 -3.000 1.00 0.25 O ATOM 431 CB HIS B 31 3.951 -3.312 -1.847 1.00 0.23 C ATOM 432 CG HIS B 31 4.596 -2.277 -0.966 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.171 -1.984 0.310 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.680 -1.489 -1.188 1.00 0.29 C ATOM 435 CE1 HIS B 31 4.994 -1.045 0.815 1.00 0.31 C ATOM 436 NE2 HIS B 31 5.930 -0.710 -0.054 1.00 0.32 N ATOM 0 H HIS B 31 2.484 -4.921 -3.024 1.00 0.18 H new ATOM 0 HA HIS B 31 1.945 -2.624 -1.498 1.00 0.19 H new ATOM 0 HB2 HIS B 31 3.883 -4.250 -1.296 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.596 -3.493 -2.707 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.374 -2.404 0.788 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.259 -1.467 -2.099 1.00 0.29 H new ATOM 0 HE1 HIS B 31 4.900 -0.621 1.804 1.00 0.31 H new ATOM 444 N GLU B 32 3.127 -2.023 -4.519 1.00 0.27 N ATOM 445 CA GLU B 32 3.365 -0.973 -5.505 1.00 0.34 C ATOM 446 C GLU B 32 2.060 -0.306 -5.916 1.00 0.35 C ATOM 447 O GLU B 32 1.988 0.913 -6.069 1.00 0.41 O ATOM 448 CB GLU B 32 4.051 -1.557 -6.739 1.00 0.42 C ATOM 449 CG GLU B 32 5.506 -1.928 -6.518 1.00 0.77 C ATOM 450 CD GLU B 32 6.417 -0.721 -6.532 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.620 -0.115 -5.455 1.00 2.31 O ATOM 452 OE2 GLU B 32 6.933 -0.366 -7.609 1.00 1.50 O ATOM 0 H GLU B 32 3.364 -2.962 -4.840 1.00 0.27 H new ATOM 0 HA GLU B 32 4.011 -0.223 -5.050 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.505 -2.444 -7.060 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.990 -0.834 -7.552 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.606 -2.444 -5.563 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.822 -2.627 -7.292 1.00 0.77 H new ATOM 459 N ASP B 33 1.032 -1.121 -6.079 1.00 0.32 N ATOM 460 CA ASP B 33 -0.262 -0.636 -6.534 1.00 0.36 C ATOM 461 C ASP B 33 -1.024 0.023 -5.392 1.00 0.33 C ATOM 462 O ASP B 33 -1.874 0.881 -5.613 1.00 0.39 O ATOM 463 CB ASP B 33 -1.085 -1.785 -7.122 1.00 0.38 C ATOM 464 CG ASP B 33 -2.242 -1.295 -7.972 1.00 1.02 C ATOM 465 OD1 ASP B 33 -3.313 -0.983 -7.403 1.00 1.80 O ATOM 466 OD2 ASP B 33 -2.094 -1.212 -9.206 1.00 1.51 O ATOM 0 H ASP B 33 1.068 -2.125 -5.903 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.092 0.110 -7.311 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.437 -2.419 -7.727 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.470 -2.404 -6.311 1.00 0.38 H new ATOM 471 N CYS B 34 -0.695 -0.368 -4.167 1.00 0.27 N ATOM 472 CA CYS B 34 -1.398 0.130 -2.987 1.00 0.30 C ATOM 473 C CYS B 34 -1.107 1.607 -2.755 1.00 0.44 C ATOM 474 O CYS B 34 -1.945 2.343 -2.228 1.00 0.65 O ATOM 475 CB CYS B 34 -1.015 -0.693 -1.749 1.00 0.33 C ATOM 476 SG CYS B 34 -1.849 -0.167 -0.216 1.00 1.14 S ATOM 0 H CYS B 34 0.055 -1.029 -3.963 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.468 0.022 -3.162 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -1.250 -1.741 -1.936 1.00 0.33 H new ATOM 0 HB3 CYS B 34 0.063 -0.629 -1.603 1.00 0.33 H new ATOM 481 N HIS B 35 0.070 2.047 -3.178 1.00 0.39 N ATOM 482 CA HIS B 35 0.452 3.446 -3.033 1.00 0.50 C ATOM 483 C HIS B 35 -0.174 4.281 -4.144 1.00 0.65 C ATOM 484 O HIS B 35 -0.054 5.505 -4.169 1.00 0.78 O ATOM 485 CB HIS B 35 1.976 3.590 -3.044 1.00 0.43 C ATOM 486 CG HIS B 35 2.632 2.946 -1.858 1.00 0.37 C ATOM 487 ND1 HIS B 35 2.796 3.560 -0.633 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.111 1.688 -1.712 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.365 2.672 0.193 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.572 1.515 -0.414 1.00 0.32 N ATOM 0 H HIS B 35 0.775 1.459 -3.623 1.00 0.39 H new ATOM 0 HA HIS B 35 0.082 3.811 -2.075 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.371 3.145 -3.957 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.236 4.648 -3.066 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.532 4.517 -0.399 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.131 0.935 -2.486 1.00 0.33 H new ATOM 0 HE1 HIS B 35 3.622 2.875 1.222 1.00 0.35 H new ATOM 498 N ILE B 36 -0.853 3.596 -5.053 1.00 0.84 N ATOM 499 CA ILE B 36 -1.528 4.230 -6.170 1.00 1.05 C ATOM 500 C ILE B 36 -3.038 4.212 -5.935 1.00 1.43 C ATOM 501 O ILE B 36 -3.586 3.210 -5.475 1.00 1.74 O ATOM 502 CB ILE B 36 -1.189 3.500 -7.492 1.00 1.38 C ATOM 503 CG1 ILE B 36 0.328 3.508 -7.718 1.00 1.29 C ATOM 504 CG2 ILE B 36 -1.914 4.131 -8.674 1.00 1.85 C ATOM 505 CD1 ILE B 36 0.761 2.838 -9.005 1.00 1.59 C ATOM 0 H ILE B 36 -0.950 2.581 -5.034 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.187 5.262 -6.248 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.530 2.468 -7.412 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.679 4.540 -7.721 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.813 3.009 -6.879 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -1.655 3.596 -9.588 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -2.991 4.074 -8.513 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -1.616 5.175 -8.768 1.00 1.85 H new ATOM 0 HD11 ILE B 36 1.847 2.885 -9.092 1.00 1.59 H new ATOM 0 HD12 ILE B 36 0.442 1.796 -8.998 1.00 1.59 H new ATOM 0 HD13 ILE B 36 0.307 3.351 -9.853 1.00 1.59 H new ATOM 517 N PRO B 37 -3.736 5.323 -6.210 1.00 1.52 N ATOM 518 CA PRO B 37 -3.125 6.560 -6.705 1.00 1.26 C ATOM 519 C PRO B 37 -2.465 7.369 -5.587 1.00 1.31 C ATOM 520 O PRO B 37 -2.930 7.360 -4.443 1.00 1.67 O ATOM 521 CB PRO B 37 -4.323 7.317 -7.284 1.00 1.57 C ATOM 522 CG PRO B 37 -5.478 6.878 -6.449 1.00 1.96 C ATOM 523 CD PRO B 37 -5.198 5.448 -6.063 1.00 2.02 C ATOM 0 HA PRO B 37 -2.326 6.373 -7.423 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.178 8.396 -7.225 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.477 7.073 -8.335 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -5.580 7.507 -5.565 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.412 6.955 -7.005 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.516 5.240 -5.042 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.726 4.748 -6.710 1.00 2.02 H new ATOM 531 N PRO B 38 -1.360 8.064 -5.904 1.00 1.27 N ATOM 532 CA PRO B 38 -0.656 8.909 -4.936 1.00 1.71 C ATOM 533 C PRO B 38 -1.567 9.999 -4.389 1.00 1.99 C ATOM 534 O PRO B 38 -2.270 10.668 -5.149 1.00 1.85 O ATOM 535 CB PRO B 38 0.503 9.518 -5.737 1.00 1.88 C ATOM 536 CG PRO B 38 0.137 9.324 -7.173 1.00 1.65 C ATOM 537 CD PRO B 38 -0.715 8.083 -7.227 1.00 1.19 C ATOM 0 HA PRO B 38 -0.315 8.344 -4.069 1.00 1.71 H new ATOM 0 HB2 PRO B 38 0.630 10.575 -5.503 1.00 1.88 H new ATOM 0 HB3 PRO B 38 1.446 9.024 -5.501 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -0.408 10.187 -7.556 1.00 1.65 H new ATOM 0 HG3 PRO B 38 1.029 9.211 -7.790 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.448 8.132 -8.032 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.115 7.189 -7.396 1.00 1.19 H new ATOM 545 N VAL B 39 -1.566 10.156 -3.070 1.00 2.53 N ATOM 546 CA VAL B 39 -2.466 11.089 -2.408 1.00 2.92 C ATOM 547 C VAL B 39 -2.300 12.516 -2.934 1.00 2.94 C ATOM 548 O VAL B 39 -1.215 13.103 -2.885 1.00 3.39 O ATOM 549 CB VAL B 39 -2.294 11.057 -0.868 1.00 3.68 C ATOM 550 CG1 VAL B 39 -0.872 11.401 -0.455 1.00 4.52 C ATOM 551 CG2 VAL B 39 -3.292 11.989 -0.194 1.00 3.96 C ATOM 0 H VAL B 39 -0.949 9.647 -2.437 1.00 2.53 H new ATOM 0 HA VAL B 39 -3.479 10.761 -2.644 1.00 2.92 H new ATOM 0 HB VAL B 39 -2.495 10.038 -0.537 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -0.791 11.368 0.631 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -0.182 10.680 -0.893 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -0.623 12.402 -0.807 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -3.153 11.951 0.886 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -3.132 13.009 -0.544 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -4.306 11.676 -0.441 1.00 3.96 H new ATOM 561 N GLU B 40 -3.386 13.051 -3.475 1.00 2.65 N ATOM 562 CA GLU B 40 -3.407 14.420 -3.962 1.00 2.74 C ATOM 563 C GLU B 40 -4.234 15.289 -3.033 1.00 3.10 C ATOM 564 O GLU B 40 -3.758 16.309 -2.533 1.00 3.45 O ATOM 565 CB GLU B 40 -3.955 14.482 -5.390 1.00 2.44 C ATOM 566 CG GLU B 40 -2.939 14.090 -6.448 1.00 2.64 C ATOM 567 CD GLU B 40 -1.784 15.065 -6.519 1.00 2.87 C ATOM 568 OE1 GLU B 40 -1.940 16.145 -7.126 1.00 2.98 O ATOM 569 OE2 GLU B 40 -0.706 14.755 -5.973 1.00 3.47 O ATOM 0 H GLU B 40 -4.269 12.552 -3.587 1.00 2.65 H new ATOM 0 HA GLU B 40 -2.385 14.798 -3.979 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -4.820 13.823 -5.467 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -4.306 15.494 -5.592 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -2.557 13.092 -6.231 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -3.430 14.039 -7.420 1.00 2.64 H new ATOM 576 N ALA B 41 -5.468 14.871 -2.790 1.00 3.25 N ATOM 577 CA ALA B 41 -6.339 15.586 -1.881 1.00 3.66 C ATOM 578 C ALA B 41 -6.253 14.983 -0.487 1.00 3.50 C ATOM 579 O ALA B 41 -5.748 15.616 0.444 1.00 3.77 O ATOM 580 CB ALA B 41 -7.772 15.567 -2.391 1.00 4.09 C ATOM 0 H ALA B 41 -5.884 14.041 -3.211 1.00 3.25 H new ATOM 0 HA ALA B 41 -6.012 16.625 -1.827 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -8.413 16.109 -1.696 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -7.816 16.043 -3.371 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -8.116 14.536 -2.473 1.00 4.09 H new ATOM 586 N GLU B 42 -6.718 13.745 -0.365 1.00 3.29 N ATOM 587 CA GLU B 42 -6.715 13.033 0.906 1.00 3.23 C ATOM 588 C GLU B 42 -7.133 11.581 0.705 1.00 2.80 C ATOM 589 O GLU B 42 -8.032 11.286 -0.085 1.00 3.07 O ATOM 590 CB GLU B 42 -7.651 13.717 1.903 1.00 3.77 C ATOM 591 CG GLU B 42 -9.076 13.861 1.399 1.00 4.31 C ATOM 592 CD GLU B 42 -9.932 14.707 2.312 1.00 4.93 C ATOM 593 OE1 GLU B 42 -9.984 15.940 2.115 1.00 5.32 O ATOM 594 OE2 GLU B 42 -10.561 14.142 3.231 1.00 5.23 O ATOM 0 H GLU B 42 -7.106 13.209 -1.141 1.00 3.29 H new ATOM 0 HA GLU B 42 -5.702 13.052 1.308 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -7.659 13.146 2.832 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -7.257 14.705 2.140 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -9.062 14.306 0.404 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -9.524 12.872 1.300 1.00 4.31 H new ATOM 601 N ARG B 43 -6.466 10.677 1.406 1.00 2.49 N ATOM 602 CA ARG B 43 -6.793 9.261 1.359 1.00 2.34 C ATOM 603 C ARG B 43 -6.645 8.661 2.750 1.00 2.04 C ATOM 604 O ARG B 43 -5.698 8.976 3.470 1.00 2.30 O ATOM 605 CB ARG B 43 -5.896 8.511 0.367 1.00 2.80 C ATOM 606 CG ARG B 43 -6.117 8.888 -1.090 1.00 3.35 C ATOM 607 CD ARG B 43 -5.440 7.895 -2.025 1.00 4.31 C ATOM 608 NE ARG B 43 -5.946 6.537 -1.823 1.00 4.98 N ATOM 609 CZ ARG B 43 -5.301 5.427 -2.181 1.00 5.90 C ATOM 610 NH1 ARG B 43 -4.152 5.497 -2.845 1.00 6.19 N ATOM 611 NH2 ARG B 43 -5.820 4.243 -1.891 1.00 6.74 N ATOM 0 H ARG B 43 -5.685 10.904 2.022 1.00 2.49 H new ATOM 0 HA ARG B 43 -7.824 9.158 1.019 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -4.854 8.700 0.624 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -6.064 7.440 0.482 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -7.186 8.920 -1.302 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -5.725 9.889 -1.273 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -5.606 8.196 -3.059 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -4.363 7.912 -1.857 1.00 4.31 H new ATOM 0 HE ARG B 43 -6.857 6.432 -1.376 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -3.756 6.406 -3.085 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -3.666 4.642 -3.115 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -6.710 4.184 -1.396 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -5.330 3.391 -2.163 1.00 6.74 H new ATOM 625 N THR B 44 -7.578 7.803 3.127 1.00 1.74 N ATOM 626 CA THR B 44 -7.600 7.240 4.466 1.00 1.49 C ATOM 627 C THR B 44 -6.828 5.915 4.534 1.00 1.26 C ATOM 628 O THR B 44 -7.158 4.956 3.834 1.00 1.13 O ATOM 629 CB THR B 44 -9.054 7.034 4.938 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.790 6.276 3.967 1.00 1.56 O ATOM 631 CG2 THR B 44 -9.746 8.375 5.157 1.00 1.71 C ATOM 0 H THR B 44 -8.333 7.480 2.522 1.00 1.74 H new ATOM 0 HA THR B 44 -7.106 7.949 5.131 1.00 1.49 H new ATOM 0 HB THR B 44 -9.027 6.489 5.882 1.00 1.47 H new ATOM 0 HG1 THR B 44 -10.710 6.151 4.279 1.00 1.56 H new ATOM 0 HG21 THR B 44 -10.770 8.206 5.490 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.207 8.943 5.916 1.00 1.71 H new ATOM 0 HG23 THR B 44 -9.756 8.936 4.223 1.00 1.71 H new ATOM 639 N PRO B 45 -5.768 5.851 5.370 1.00 1.32 N ATOM 640 CA PRO B 45 -4.942 4.642 5.522 1.00 1.21 C ATOM 641 C PRO B 45 -5.700 3.488 6.174 1.00 1.05 C ATOM 642 O PRO B 45 -5.335 2.321 6.014 1.00 1.03 O ATOM 643 CB PRO B 45 -3.781 5.092 6.424 1.00 1.51 C ATOM 644 CG PRO B 45 -3.834 6.585 6.436 1.00 1.74 C ATOM 645 CD PRO B 45 -5.272 6.956 6.207 1.00 1.61 C ATOM 0 HA PRO B 45 -4.620 4.261 4.553 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.888 4.688 7.431 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.825 4.737 6.038 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.477 6.979 7.387 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.196 7.003 5.658 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.824 7.032 7.144 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.366 7.918 5.703 1.00 1.61 H new ATOM 653 N TRP B 46 -6.764 3.815 6.893 1.00 1.03 N ATOM 654 CA TRP B 46 -7.581 2.808 7.564 1.00 1.02 C ATOM 655 C TRP B 46 -8.720 2.341 6.661 1.00 0.92 C ATOM 656 O TRP B 46 -9.815 2.025 7.125 1.00 1.16 O ATOM 657 CB TRP B 46 -8.130 3.357 8.888 1.00 1.17 C ATOM 658 CG TRP B 46 -8.616 4.773 8.800 1.00 1.26 C ATOM 659 CD1 TRP B 46 -9.862 5.193 8.431 1.00 1.50 C ATOM 660 CD2 TRP B 46 -7.863 5.956 9.089 1.00 1.48 C ATOM 661 NE1 TRP B 46 -9.926 6.564 8.469 1.00 1.88 N ATOM 662 CE2 TRP B 46 -8.712 7.055 8.872 1.00 1.82 C ATOM 663 CE3 TRP B 46 -6.551 6.191 9.510 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -8.293 8.368 9.061 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -6.137 7.496 9.697 1.00 1.96 C ATOM 666 CH2 TRP B 46 -7.005 8.568 9.473 1.00 2.19 C ATOM 0 H TRP B 46 -7.085 4.774 7.028 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.949 1.947 7.783 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.950 2.721 9.222 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -7.350 3.297 9.647 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.677 4.542 8.151 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -10.745 7.126 8.235 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -5.874 5.368 9.686 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -8.961 9.199 8.889 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -5.126 7.691 10.022 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -6.651 9.576 9.629 1.00 2.19 H new ATOM 677 N ASN B 47 -8.443 2.301 5.370 1.00 0.78 N ATOM 678 CA ASN B 47 -9.401 1.834 4.383 1.00 0.85 C ATOM 679 C ASN B 47 -8.672 1.040 3.316 1.00 0.71 C ATOM 680 O ASN B 47 -7.954 1.615 2.501 1.00 0.73 O ATOM 681 CB ASN B 47 -10.126 3.016 3.731 1.00 1.10 C ATOM 682 CG ASN B 47 -11.157 2.585 2.701 1.00 1.54 C ATOM 683 OD1 ASN B 47 -12.328 2.381 3.024 1.00 1.79 O ATOM 684 ND2 ASN B 47 -10.731 2.448 1.453 1.00 2.31 N ATOM 0 H ASN B 47 -7.548 2.591 4.976 1.00 0.78 H new ATOM 0 HA ASN B 47 -10.139 1.204 4.880 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.618 3.605 4.505 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.393 3.666 3.253 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -11.381 2.164 0.720 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -9.753 2.626 1.226 1.00 2.31 H new ATOM 691 N CYS B 48 -8.850 -0.272 3.314 1.00 0.60 N ATOM 692 CA CYS B 48 -8.171 -1.108 2.343 1.00 0.48 C ATOM 693 C CYS B 48 -8.929 -1.069 1.030 1.00 0.49 C ATOM 694 O CYS B 48 -10.108 -1.426 0.964 1.00 0.54 O ATOM 695 CB CYS B 48 -8.063 -2.551 2.842 1.00 0.43 C ATOM 696 SG CYS B 48 -7.188 -3.676 1.718 1.00 0.35 S ATOM 0 H CYS B 48 -9.452 -0.774 3.967 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.161 -0.725 2.197 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.553 -2.551 3.805 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -9.067 -2.938 3.013 1.00 0.43 H new ATOM 0 HG CYS B 48 -7.700 -4.867 1.811 1.00 0.35 H new ATOM 701 N ILE B 49 -8.241 -0.651 -0.015 1.00 0.48 N ATOM 702 CA ILE B 49 -8.855 -0.525 -1.324 1.00 0.53 C ATOM 703 C ILE B 49 -9.017 -1.881 -2.001 1.00 0.46 C ATOM 704 O ILE B 49 -9.996 -2.116 -2.696 1.00 0.51 O ATOM 705 CB ILE B 49 -8.058 0.434 -2.241 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.553 0.172 -2.142 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.367 1.882 -1.883 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.730 0.977 -3.126 1.00 0.68 C ATOM 0 H ILE B 49 -7.255 -0.392 0.017 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.846 -0.100 -1.164 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.364 0.249 -3.271 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.219 0.400 -1.130 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.366 -0.889 -2.308 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.800 2.547 -2.535 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.433 2.069 -2.012 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.089 2.068 -0.846 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.674 0.739 -2.997 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.036 0.731 -4.143 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -5.887 2.041 -2.947 1.00 0.68 H new ATOM 720 N PHE B 50 -8.081 -2.791 -1.760 1.00 0.40 N ATOM 721 CA PHE B 50 -8.093 -4.080 -2.445 1.00 0.44 C ATOM 722 C PHE B 50 -9.128 -5.024 -1.853 1.00 0.49 C ATOM 723 O PHE B 50 -9.703 -5.839 -2.568 1.00 0.65 O ATOM 724 CB PHE B 50 -6.706 -4.723 -2.438 1.00 0.48 C ATOM 725 CG PHE B 50 -5.718 -3.959 -3.269 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.649 -4.144 -4.643 1.00 0.49 C ATOM 727 CD2 PHE B 50 -4.871 -3.041 -2.680 1.00 0.55 C ATOM 728 CE1 PHE B 50 -4.752 -3.425 -5.406 1.00 0.59 C ATOM 729 CE2 PHE B 50 -3.973 -2.323 -3.436 1.00 0.69 C ATOM 730 CZ PHE B 50 -3.912 -2.513 -4.800 1.00 0.67 C ATOM 0 H PHE B 50 -7.311 -2.664 -1.103 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.375 -3.890 -3.481 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -6.343 -4.786 -1.412 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.780 -5.744 -2.813 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -6.304 -4.858 -5.120 1.00 0.49 H new ATOM 0 HD2 PHE B 50 -4.914 -2.885 -1.612 1.00 0.55 H new ATOM 0 HE1 PHE B 50 -4.707 -3.575 -6.475 1.00 0.59 H new ATOM 0 HE2 PHE B 50 -3.316 -1.610 -2.960 1.00 0.69 H new ATOM 0 HZ PHE B 50 -3.208 -1.949 -5.394 1.00 0.67 H new ATOM 740 N CYS B 51 -9.372 -4.912 -0.552 1.00 0.43 N ATOM 741 CA CYS B 51 -10.336 -5.783 0.107 1.00 0.54 C ATOM 742 C CYS B 51 -11.742 -5.567 -0.443 1.00 0.72 C ATOM 743 O CYS B 51 -12.409 -6.516 -0.838 1.00 0.99 O ATOM 744 CB CYS B 51 -10.322 -5.568 1.621 1.00 0.44 C ATOM 745 SG CYS B 51 -9.221 -6.689 2.517 1.00 0.48 S ATOM 0 H CYS B 51 -8.920 -4.234 0.061 1.00 0.43 H new ATOM 0 HA CYS B 51 -10.042 -6.812 -0.100 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -10.023 -4.540 1.828 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.335 -5.689 2.004 1.00 0.44 H new ATOM 0 HG CYS B 51 -8.429 -5.999 3.283 1.00 0.48 H new ATOM 750 N ARG B 52 -12.180 -4.318 -0.500 1.00 0.70 N ATOM 751 CA ARG B 52 -13.543 -4.019 -0.922 1.00 0.95 C ATOM 752 C ARG B 52 -13.674 -3.920 -2.443 1.00 1.06 C ATOM 753 O ARG B 52 -14.706 -3.492 -2.958 1.00 1.24 O ATOM 754 CB ARG B 52 -14.041 -2.740 -0.245 1.00 1.08 C ATOM 755 CG ARG B 52 -13.112 -1.546 -0.404 1.00 1.39 C ATOM 756 CD ARG B 52 -13.529 -0.404 0.509 1.00 1.65 C ATOM 757 NE ARG B 52 -13.527 -0.805 1.917 1.00 2.26 N ATOM 758 CZ ARG B 52 -14.395 -0.358 2.825 1.00 2.98 C ATOM 759 NH1 ARG B 52 -15.304 0.555 2.495 1.00 3.10 N ATOM 760 NH2 ARG B 52 -14.344 -0.818 4.069 1.00 4.00 N ATOM 0 H ARG B 52 -11.618 -3.501 -0.262 1.00 0.70 H new ATOM 0 HA ARG B 52 -14.171 -4.853 -0.607 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -15.018 -2.483 -0.654 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.183 -2.937 0.818 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -12.089 -1.844 -0.175 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -13.121 -1.209 -1.441 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -12.851 0.438 0.370 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -14.525 -0.061 0.230 1.00 1.65 H new ATOM 0 HE ARG B 52 -12.816 -1.469 2.223 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -15.340 0.918 1.542 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -15.965 0.893 3.195 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -13.642 -1.511 4.328 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -15.007 -0.478 4.766 1.00 4.00 H new ATOM 774 N MET B 53 -12.630 -4.310 -3.157 1.00 1.05 N ATOM 775 CA MET B 53 -12.692 -4.408 -4.612 1.00 1.25 C ATOM 776 C MET B 53 -12.506 -5.854 -5.047 1.00 1.89 C ATOM 777 O MET B 53 -13.047 -6.293 -6.063 1.00 2.26 O ATOM 778 CB MET B 53 -11.621 -3.529 -5.262 1.00 1.60 C ATOM 779 CG MET B 53 -11.869 -2.040 -5.093 1.00 2.25 C ATOM 780 SD MET B 53 -10.489 -1.028 -5.674 1.00 3.15 S ATOM 781 CE MET B 53 -10.424 -1.491 -7.403 1.00 3.89 C ATOM 0 H MET B 53 -11.728 -4.565 -2.755 1.00 1.05 H new ATOM 0 HA MET B 53 -13.672 -4.058 -4.936 1.00 1.25 H new ATOM 0 HB2 MET B 53 -10.650 -3.778 -4.834 1.00 1.60 H new ATOM 0 HB3 MET B 53 -11.569 -3.761 -6.326 1.00 1.60 H new ATOM 0 HG2 MET B 53 -12.771 -1.763 -5.638 1.00 2.25 H new ATOM 0 HG3 MET B 53 -12.053 -1.824 -4.041 1.00 2.25 H new ATOM 0 HE1 MET B 53 -9.800 -0.781 -7.946 1.00 3.89 H new ATOM 0 HE2 MET B 53 -10.001 -2.491 -7.496 1.00 3.89 H new ATOM 0 HE3 MET B 53 -11.431 -1.482 -7.820 1.00 3.89 H new