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 23 CYS SG : rot -127:sc= 0.699 USER MOD Set 1.2: B 26 CYS SG : rot 82:sc= 0.648 USER MOD Set 1.3: B 48 CYS SG : rot -145:sc= -0.67 USER MOD Set 1.4: B 51 CYS SG : rot 37:sc= 0.809 USER MOD Set 2.1: B 11 CYS SG : rot -135:sc= -0.653 USER MOD Set 2.2: B 14 CYS SG : rot 134:sc= 0.288 USER MOD Set 2.3: B 31 HIS : no HE2:sc= 0.00144 K(o=-4,f=-5.2) USER MOD Set 2.4: B 35 HIS : no HE2:sc= -3.62! C(o=-4!,f=-6.7!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot 75:sc= 0.483 USER MOD Single : B 44 THR OG1 : rot 45:sc=-0.00556 USER MOD Single : B 47 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : B 53 MET CE :methyl 176:sc= -0.0867 (180deg=-0.164) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 9.685 -2.867 -0.024 1.00 1.35 N ATOM 100 CA LEU B 8 9.588 -1.413 0.040 1.00 1.05 C ATOM 101 C LEU B 8 10.935 -0.743 -0.218 1.00 0.94 C ATOM 102 O LEU B 8 11.075 0.470 -0.062 1.00 1.20 O ATOM 103 CB LEU B 8 9.018 -0.985 1.399 1.00 1.07 C ATOM 104 CG LEU B 8 9.757 -1.520 2.628 1.00 1.19 C ATOM 105 CD1 LEU B 8 10.689 -0.468 3.204 1.00 1.32 C ATOM 106 CD2 LEU B 8 8.766 -1.992 3.681 1.00 1.43 C ATOM 0 HA LEU B 8 8.911 -1.086 -0.749 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.016 0.104 1.445 1.00 1.07 H new ATOM 0 HB3 LEU B 8 7.978 -1.308 1.454 1.00 1.07 H new ATOM 0 HG LEU B 8 10.362 -2.371 2.316 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.201 -0.874 4.076 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.424 -0.182 2.452 1.00 1.32 H new ATOM 0 HD13 LEU B 8 10.111 0.408 3.498 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.308 -2.369 4.548 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.132 -1.158 3.984 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.146 -2.787 3.267 1.00 1.43 H new ATOM 118 N ASP B 9 11.910 -1.531 -0.645 1.00 0.94 N ATOM 119 CA ASP B 9 13.244 -1.011 -0.928 1.00 1.23 C ATOM 120 C ASP B 9 13.266 -0.277 -2.257 1.00 1.14 C ATOM 121 O ASP B 9 13.977 0.712 -2.421 1.00 1.47 O ATOM 122 CB ASP B 9 14.281 -2.132 -0.932 1.00 1.62 C ATOM 123 CG ASP B 9 14.617 -2.605 0.463 1.00 2.10 C ATOM 124 OD1 ASP B 9 13.869 -3.444 1.005 1.00 2.61 O ATOM 125 OD2 ASP B 9 15.638 -2.156 1.017 1.00 2.46 O ATOM 0 H ASP B 9 11.805 -2.533 -0.804 1.00 0.94 H new ATOM 0 HA ASP B 9 13.499 -0.308 -0.135 1.00 1.23 H new ATOM 0 HB2 ASP B 9 13.904 -2.971 -1.517 1.00 1.62 H new ATOM 0 HB3 ASP B 9 15.189 -1.783 -1.424 1.00 1.62 H new ATOM 130 N GLU B 10 12.478 -0.767 -3.201 1.00 0.84 N ATOM 131 CA GLU B 10 12.366 -0.137 -4.512 1.00 0.80 C ATOM 132 C GLU B 10 11.164 0.802 -4.546 1.00 0.65 C ATOM 133 O GLU B 10 10.744 1.268 -5.604 1.00 0.75 O ATOM 134 CB GLU B 10 12.228 -1.197 -5.604 1.00 0.91 C ATOM 135 CG GLU B 10 13.341 -2.234 -5.604 1.00 1.39 C ATOM 136 CD GLU B 10 14.713 -1.627 -5.811 1.00 2.01 C ATOM 137 OE1 GLU B 10 15.061 -1.314 -6.968 1.00 2.28 O ATOM 138 OE2 GLU B 10 15.449 -1.455 -4.818 1.00 2.67 O ATOM 0 H GLU B 10 11.904 -1.602 -3.085 1.00 0.84 H new ATOM 0 HA GLU B 10 13.272 0.440 -4.695 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.272 -1.706 -5.483 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.206 -0.703 -6.575 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.327 -2.774 -4.657 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.150 -2.964 -6.390 1.00 1.39 H new ATOM 145 N CYS B 11 10.623 1.071 -3.373 1.00 0.50 N ATOM 146 CA CYS B 11 9.438 1.893 -3.238 1.00 0.37 C ATOM 147 C CYS B 11 9.821 3.287 -2.757 1.00 0.30 C ATOM 148 O CYS B 11 9.983 3.520 -1.557 1.00 0.30 O ATOM 149 CB CYS B 11 8.482 1.220 -2.261 1.00 0.34 C ATOM 150 SG CYS B 11 6.853 1.986 -2.101 1.00 0.26 S ATOM 0 H CYS B 11 10.993 0.725 -2.488 1.00 0.50 H new ATOM 0 HA CYS B 11 8.944 1.998 -4.204 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.347 0.184 -2.570 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.952 1.200 -1.278 1.00 0.34 H new ATOM 0 HG CYS B 11 6.538 2.077 -0.843 1.00 0.26 H new ATOM 155 N GLU B 12 9.971 4.202 -3.706 1.00 0.31 N ATOM 156 CA GLU B 12 10.372 5.576 -3.421 1.00 0.32 C ATOM 157 C GLU B 12 9.435 6.231 -2.426 1.00 0.24 C ATOM 158 O GLU B 12 9.869 6.931 -1.515 1.00 0.27 O ATOM 159 CB GLU B 12 10.376 6.394 -4.705 1.00 0.45 C ATOM 160 CG GLU B 12 11.304 5.856 -5.776 1.00 1.12 C ATOM 161 CD GLU B 12 10.965 6.403 -7.142 1.00 1.78 C ATOM 162 OE1 GLU B 12 11.114 7.628 -7.348 1.00 2.04 O ATOM 163 OE2 GLU B 12 10.557 5.615 -8.018 1.00 2.54 O ATOM 0 H GLU B 12 9.818 4.013 -4.697 1.00 0.31 H new ATOM 0 HA GLU B 12 11.373 5.545 -2.991 1.00 0.32 H new ATOM 0 HB2 GLU B 12 9.362 6.432 -5.103 1.00 0.45 H new ATOM 0 HB3 GLU B 12 10.664 7.419 -4.470 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.333 6.114 -5.527 1.00 1.12 H new ATOM 0 HG3 GLU B 12 11.244 4.768 -5.795 1.00 1.12 H new ATOM 170 N VAL B 13 8.149 5.986 -2.593 1.00 0.23 N ATOM 171 CA VAL B 13 7.148 6.612 -1.755 1.00 0.22 C ATOM 172 C VAL B 13 7.250 6.117 -0.308 1.00 0.19 C ATOM 173 O VAL B 13 6.954 6.852 0.628 1.00 0.22 O ATOM 174 CB VAL B 13 5.730 6.383 -2.326 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.427 4.908 -2.467 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.680 7.055 -1.467 1.00 0.81 C ATOM 0 H VAL B 13 7.774 5.357 -3.303 1.00 0.23 H new ATOM 0 HA VAL B 13 7.337 7.685 -1.750 1.00 0.22 H new ATOM 0 HB VAL B 13 5.702 6.834 -3.318 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.423 4.780 -2.871 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.151 4.451 -3.142 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.489 4.429 -1.490 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.693 6.877 -1.893 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.719 6.645 -0.458 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.871 8.127 -1.431 1.00 0.81 H new ATOM 186 N CYS B 14 7.706 4.880 -0.123 1.00 0.20 N ATOM 187 CA CYS B 14 7.945 4.363 1.220 1.00 0.22 C ATOM 188 C CYS B 14 9.134 5.068 1.856 1.00 0.22 C ATOM 189 O CYS B 14 9.185 5.255 3.070 1.00 0.28 O ATOM 190 CB CYS B 14 8.181 2.857 1.205 1.00 0.29 C ATOM 191 SG CYS B 14 6.718 1.881 1.621 1.00 0.37 S ATOM 0 H CYS B 14 7.915 4.225 -0.877 1.00 0.20 H new ATOM 0 HA CYS B 14 7.052 4.560 1.813 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.531 2.564 0.215 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.978 2.617 1.909 1.00 0.29 H new ATOM 0 HG CYS B 14 6.596 0.901 0.776 1.00 0.37 H new ATOM 196 N ARG B 15 10.080 5.472 1.021 1.00 0.22 N ATOM 197 CA ARG B 15 11.247 6.205 1.490 1.00 0.28 C ATOM 198 C ARG B 15 10.813 7.566 2.005 1.00 0.26 C ATOM 199 O ARG B 15 11.339 8.070 2.998 1.00 0.32 O ATOM 200 CB ARG B 15 12.269 6.374 0.369 1.00 0.38 C ATOM 201 CG ARG B 15 12.676 5.066 -0.286 1.00 1.13 C ATOM 202 CD ARG B 15 13.645 5.296 -1.429 1.00 1.15 C ATOM 203 NE ARG B 15 14.013 4.051 -2.102 1.00 1.70 N ATOM 204 CZ ARG B 15 14.408 3.978 -3.374 1.00 1.95 C ATOM 205 NH1 ARG B 15 14.481 5.072 -4.123 1.00 1.61 N ATOM 206 NH2 ARG B 15 14.724 2.805 -3.902 1.00 2.84 N ATOM 0 H ARG B 15 10.062 5.305 0.015 1.00 0.22 H new ATOM 0 HA ARG B 15 11.716 5.640 2.295 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.856 7.038 -0.391 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.158 6.862 0.770 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.135 4.413 0.456 1.00 1.13 H new ATOM 0 HG3 ARG B 15 11.789 4.552 -0.657 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.197 5.978 -2.151 1.00 1.15 H new ATOM 0 HD3 ARG B 15 14.544 5.781 -1.049 1.00 1.15 H new ATOM 0 HE ARG B 15 13.965 3.185 -1.566 1.00 1.70 H new ATOM 0 HH11 ARG B 15 14.234 5.979 -3.727 1.00 1.61 H new ATOM 0 HH12 ARG B 15 14.784 5.006 -5.095 1.00 1.61 H new ATOM 0 HH21 ARG B 15 14.665 1.958 -3.336 1.00 2.84 H new ATOM 0 HH22 ARG B 15 15.026 2.748 -4.875 1.00 2.84 H new ATOM 220 N ASP B 16 9.825 8.139 1.328 1.00 0.24 N ATOM 221 CA ASP B 16 9.229 9.406 1.738 1.00 0.31 C ATOM 222 C ASP B 16 8.336 9.232 2.961 1.00 0.35 C ATOM 223 O ASP B 16 7.873 10.210 3.547 1.00 0.50 O ATOM 224 CB ASP B 16 8.413 10.017 0.596 1.00 0.36 C ATOM 225 CG ASP B 16 9.273 10.686 -0.453 1.00 1.14 C ATOM 226 OD1 ASP B 16 9.629 11.869 -0.265 1.00 1.16 O ATOM 227 OD2 ASP B 16 9.592 10.042 -1.476 1.00 2.12 O ATOM 0 H ASP B 16 9.415 7.741 0.483 1.00 0.24 H new ATOM 0 HA ASP B 16 10.047 10.078 1.997 1.00 0.31 H new ATOM 0 HB2 ASP B 16 7.817 9.236 0.125 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.715 10.747 1.006 1.00 0.36 H new ATOM 232 N GLY B 17 8.102 7.985 3.346 1.00 0.30 N ATOM 233 CA GLY B 17 7.235 7.706 4.474 1.00 0.37 C ATOM 234 C GLY B 17 5.772 7.760 4.090 1.00 0.43 C ATOM 235 O GLY B 17 4.917 8.084 4.915 1.00 0.70 O ATOM 0 H GLY B 17 8.498 7.160 2.896 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.468 6.720 4.876 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.429 8.428 5.268 1.00 0.37 H new ATOM 239 N GLY B 18 5.490 7.452 2.830 1.00 0.29 N ATOM 240 CA GLY B 18 4.128 7.461 2.336 1.00 0.44 C ATOM 241 C GLY B 18 3.249 6.425 3.004 1.00 0.35 C ATOM 242 O GLY B 18 3.740 5.437 3.554 1.00 0.47 O ATOM 0 H GLY B 18 6.190 7.193 2.135 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.697 8.450 2.492 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.136 7.283 1.261 1.00 0.44 H new ATOM 246 N GLU B 19 1.949 6.646 2.934 1.00 0.34 N ATOM 247 CA GLU B 19 0.981 5.791 3.599 1.00 0.38 C ATOM 248 C GLU B 19 0.596 4.616 2.711 1.00 0.31 C ATOM 249 O GLU B 19 0.848 4.620 1.504 1.00 0.36 O ATOM 250 CB GLU B 19 -0.271 6.597 3.960 1.00 0.56 C ATOM 251 CG GLU B 19 0.024 7.860 4.754 1.00 0.77 C ATOM 252 CD GLU B 19 -1.233 8.579 5.201 1.00 1.52 C ATOM 253 OE1 GLU B 19 -2.012 9.001 4.321 1.00 2.31 O ATOM 254 OE2 GLU B 19 -1.444 8.725 6.422 1.00 1.89 O ATOM 0 H GLU B 19 1.535 7.421 2.416 1.00 0.34 H new ATOM 0 HA GLU B 19 1.437 5.403 4.510 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.795 6.869 3.043 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.946 5.965 4.537 1.00 0.56 H new ATOM 0 HG2 GLU B 19 0.621 7.603 5.629 1.00 0.77 H new ATOM 0 HG3 GLU B 19 0.626 8.534 4.145 1.00 0.77 H new ATOM 261 N LEU B 20 0.000 3.611 3.326 1.00 0.34 N ATOM 262 CA LEU B 20 -0.501 2.449 2.615 1.00 0.30 C ATOM 263 C LEU B 20 -2.018 2.402 2.706 1.00 0.29 C ATOM 264 O LEU B 20 -2.579 2.562 3.790 1.00 0.36 O ATOM 265 CB LEU B 20 0.090 1.172 3.212 1.00 0.34 C ATOM 266 CG LEU B 20 1.483 0.793 2.707 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.137 -0.203 3.650 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.394 0.201 1.308 1.00 0.54 C ATOM 0 H LEU B 20 -0.151 3.577 4.334 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.205 2.522 1.569 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.133 1.284 4.295 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.590 0.346 3.004 1.00 0.34 H new ATOM 0 HG LEU B 20 2.093 1.695 2.671 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.127 -0.462 3.276 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.228 0.241 4.641 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.525 -1.103 3.710 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.393 -0.064 0.961 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.768 -0.691 1.330 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.957 0.934 0.630 1.00 0.54 H new ATOM 280 N PHE B 21 -2.682 2.182 1.583 1.00 0.28 N ATOM 281 CA PHE B 21 -4.139 2.118 1.562 1.00 0.32 C ATOM 282 C PHE B 21 -4.575 0.662 1.515 1.00 0.27 C ATOM 283 O PHE B 21 -5.584 0.300 0.907 1.00 0.31 O ATOM 284 CB PHE B 21 -4.677 2.888 0.353 1.00 0.42 C ATOM 285 CG PHE B 21 -3.996 4.213 0.172 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.098 5.200 1.140 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.227 4.458 -0.953 1.00 0.71 C ATOM 288 CE1 PHE B 21 -3.448 6.404 0.986 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.578 5.664 -1.112 1.00 0.88 C ATOM 290 CZ PHE B 21 -2.687 6.637 -0.141 1.00 0.95 C ATOM 0 H PHE B 21 -2.239 2.045 0.675 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.543 2.578 2.464 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.543 2.287 -0.547 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.749 3.046 0.474 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -4.693 5.023 2.024 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -3.135 3.697 -1.714 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -3.534 7.166 1.747 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.985 5.846 -1.996 1.00 0.88 H new ATOM 0 HZ PHE B 21 -2.177 7.581 -0.263 1.00 0.95 H new ATOM 300 N CYS B 22 -3.780 -0.167 2.162 1.00 0.22 N ATOM 301 CA CYS B 22 -4.003 -1.594 2.195 1.00 0.20 C ATOM 302 C CYS B 22 -3.715 -2.136 3.583 1.00 0.22 C ATOM 303 O CYS B 22 -3.033 -1.492 4.384 1.00 0.28 O ATOM 304 CB CYS B 22 -3.106 -2.286 1.167 1.00 0.25 C ATOM 305 SG CYS B 22 -3.665 -2.100 -0.553 1.00 0.61 S ATOM 0 H CYS B 22 -2.956 0.135 2.682 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.046 -1.794 1.949 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.096 -1.886 1.254 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.050 -3.348 1.406 1.00 0.25 H new ATOM 310 N CYS B 23 -4.240 -3.315 3.861 1.00 0.22 N ATOM 311 CA CYS B 23 -3.971 -3.990 5.111 1.00 0.28 C ATOM 312 C CYS B 23 -2.677 -4.781 4.948 1.00 0.25 C ATOM 313 O CYS B 23 -2.223 -4.967 3.819 1.00 0.27 O ATOM 314 CB CYS B 23 -5.138 -4.914 5.472 1.00 0.44 C ATOM 315 SG CYS B 23 -5.224 -6.407 4.463 1.00 0.96 S ATOM 0 H CYS B 23 -4.859 -3.825 3.231 1.00 0.22 H new ATOM 0 HA CYS B 23 -3.861 -3.269 5.921 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.052 -5.200 6.520 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.072 -4.362 5.368 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.412 -6.513 3.946 1.00 0.96 H new ATOM 320 N ASP B 24 -2.110 -5.269 6.046 1.00 0.29 N ATOM 321 CA ASP B 24 -0.777 -5.887 6.013 1.00 0.36 C ATOM 322 C ASP B 24 -0.670 -6.982 4.954 1.00 0.38 C ATOM 323 O ASP B 24 0.328 -7.063 4.237 1.00 0.40 O ATOM 324 CB ASP B 24 -0.400 -6.451 7.382 1.00 0.45 C ATOM 325 CG ASP B 24 -0.057 -5.365 8.378 1.00 0.92 C ATOM 326 OD1 ASP B 24 1.123 -4.969 8.452 1.00 1.15 O ATOM 327 OD2 ASP B 24 -0.962 -4.905 9.103 1.00 1.44 O ATOM 0 H ASP B 24 -2.545 -5.252 6.968 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.076 -5.096 5.746 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.228 -7.046 7.768 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.451 -7.123 7.273 1.00 0.45 H new ATOM 332 N THR B 25 -1.707 -7.801 4.845 1.00 0.42 N ATOM 333 CA THR B 25 -1.718 -8.891 3.882 1.00 0.46 C ATOM 334 C THR B 25 -1.631 -8.373 2.442 1.00 0.35 C ATOM 335 O THR B 25 -0.751 -8.774 1.682 1.00 0.37 O ATOM 336 CB THR B 25 -2.986 -9.748 4.041 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.138 -10.141 5.412 1.00 0.72 O ATOM 338 CG2 THR B 25 -2.924 -10.984 3.157 1.00 0.64 C ATOM 0 H THR B 25 -2.552 -7.730 5.412 1.00 0.42 H new ATOM 0 HA THR B 25 -0.840 -9.504 4.083 1.00 0.46 H new ATOM 0 HB THR B 25 -3.844 -9.149 3.734 1.00 0.59 H new ATOM 0 HG1 THR B 25 -3.947 -10.685 5.509 1.00 0.72 H new ATOM 0 HG21 THR B 25 -3.832 -11.572 3.289 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.836 -10.681 2.114 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.059 -11.586 3.434 1.00 0.64 H new ATOM 346 N CYS B 26 -2.518 -7.452 2.084 1.00 0.30 N ATOM 347 CA CYS B 26 -2.587 -6.966 0.709 1.00 0.28 C ATOM 348 C CYS B 26 -1.385 -6.077 0.384 1.00 0.22 C ATOM 349 O CYS B 26 -0.894 -6.074 -0.745 1.00 0.25 O ATOM 350 CB CYS B 26 -3.887 -6.193 0.472 1.00 0.41 C ATOM 351 SG CYS B 26 -5.397 -7.123 0.820 1.00 0.59 S ATOM 0 H CYS B 26 -3.194 -7.029 2.720 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.568 -7.832 0.048 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.878 -5.297 1.092 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.912 -5.862 -0.566 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.638 -7.098 2.097 1.00 0.59 H new ATOM 356 N SER B 27 -0.908 -5.338 1.384 1.00 0.19 N ATOM 357 CA SER B 27 0.216 -4.422 1.206 1.00 0.20 C ATOM 358 C SER B 27 1.491 -5.157 0.810 1.00 0.24 C ATOM 359 O SER B 27 2.386 -4.574 0.205 1.00 0.33 O ATOM 360 CB SER B 27 0.469 -3.640 2.492 1.00 0.24 C ATOM 361 OG SER B 27 -0.650 -2.850 2.849 1.00 1.21 O ATOM 0 H SER B 27 -1.286 -5.357 2.331 1.00 0.19 H new ATOM 0 HA SER B 27 -0.051 -3.739 0.400 1.00 0.20 H new ATOM 0 HB2 SER B 27 0.699 -4.333 3.301 1.00 0.24 H new ATOM 0 HB3 SER B 27 1.342 -2.999 2.364 1.00 0.24 H new ATOM 0 HG SER B 27 -1.355 -3.426 3.210 1.00 1.21 H new ATOM 367 N ARG B 28 1.583 -6.427 1.167 1.00 0.23 N ATOM 368 CA ARG B 28 2.758 -7.218 0.842 1.00 0.29 C ATOM 369 C ARG B 28 2.631 -7.837 -0.544 1.00 0.25 C ATOM 370 O ARG B 28 3.628 -8.201 -1.171 1.00 0.32 O ATOM 371 CB ARG B 28 2.966 -8.304 1.899 1.00 0.41 C ATOM 372 CG ARG B 28 3.391 -7.754 3.251 1.00 1.16 C ATOM 373 CD ARG B 28 3.418 -8.835 4.319 1.00 1.29 C ATOM 374 NE ARG B 28 4.379 -9.896 4.022 1.00 1.92 N ATOM 375 CZ ARG B 28 4.679 -10.876 4.871 1.00 2.37 C ATOM 376 NH1 ARG B 28 4.092 -10.922 6.062 1.00 2.25 N ATOM 377 NH2 ARG B 28 5.563 -11.805 4.534 1.00 3.35 N ATOM 0 H ARG B 28 0.860 -6.931 1.681 1.00 0.23 H new ATOM 0 HA ARG B 28 3.627 -6.560 0.837 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.040 -8.867 2.018 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.722 -9.005 1.546 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.380 -7.304 3.165 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.705 -6.962 3.553 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.666 -8.385 5.280 1.00 1.29 H new ATOM 0 HD3 ARG B 28 2.423 -9.269 4.417 1.00 1.29 H new ATOM 0 HE ARG B 28 4.845 -9.885 3.115 1.00 1.92 H new ATOM 0 HH11 ARG B 28 3.413 -10.207 6.324 1.00 2.25 H new ATOM 0 HH12 ARG B 28 4.320 -11.672 6.714 1.00 2.25 H new ATOM 0 HH21 ARG B 28 6.016 -11.770 3.621 1.00 3.35 H new ATOM 0 HH22 ARG B 28 5.790 -12.554 5.188 1.00 3.35 H new ATOM 391 N VAL B 29 1.402 -7.926 -1.029 1.00 0.21 N ATOM 392 CA VAL B 29 1.136 -8.561 -2.308 1.00 0.22 C ATOM 393 C VAL B 29 1.065 -7.528 -3.435 1.00 0.20 C ATOM 394 O VAL B 29 1.670 -7.710 -4.491 1.00 0.24 O ATOM 395 CB VAL B 29 -0.173 -9.379 -2.274 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.359 -10.158 -3.567 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.188 -10.321 -1.083 1.00 0.30 C ATOM 0 H VAL B 29 0.574 -7.566 -0.555 1.00 0.21 H new ATOM 0 HA VAL B 29 1.966 -9.241 -2.502 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.003 -8.680 -2.172 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.288 -10.726 -3.519 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.401 -9.464 -4.407 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.478 -10.842 -3.703 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.119 -10.887 -1.079 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.655 -11.009 -1.153 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.110 -9.744 -0.162 1.00 0.30 H new ATOM 407 N PHE B 30 0.341 -6.439 -3.206 1.00 0.18 N ATOM 408 CA PHE B 30 0.166 -5.409 -4.228 1.00 0.21 C ATOM 409 C PHE B 30 0.737 -4.086 -3.735 1.00 0.18 C ATOM 410 O PHE B 30 0.127 -3.031 -3.908 1.00 0.21 O ATOM 411 CB PHE B 30 -1.317 -5.232 -4.576 1.00 0.25 C ATOM 412 CG PHE B 30 -2.035 -6.517 -4.898 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.779 -7.209 -6.074 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.976 -7.031 -4.017 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.445 -8.385 -6.361 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.645 -8.206 -4.300 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.379 -8.885 -5.473 1.00 0.53 C ATOM 0 H PHE B 30 -0.134 -6.245 -2.325 1.00 0.18 H new ATOM 0 HA PHE B 30 0.699 -5.724 -5.125 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.820 -4.748 -3.738 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.400 -4.559 -5.429 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.051 -6.824 -6.772 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.188 -6.505 -3.098 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.236 -8.914 -7.279 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.375 -8.593 -3.605 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.900 -9.805 -5.696 1.00 0.53 H new ATOM 427 N HIS B 31 1.920 -4.170 -3.139 1.00 0.18 N ATOM 428 CA HIS B 31 2.569 -3.036 -2.480 1.00 0.19 C ATOM 429 C HIS B 31 2.547 -1.772 -3.341 1.00 0.22 C ATOM 430 O HIS B 31 2.125 -0.717 -2.880 1.00 0.25 O ATOM 431 CB HIS B 31 4.012 -3.418 -2.134 1.00 0.23 C ATOM 432 CG HIS B 31 4.733 -2.438 -1.253 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.413 -2.218 0.066 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.814 -1.658 -1.511 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.289 -1.330 0.562 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.168 -0.959 -0.356 1.00 0.32 N ATOM 0 H HIS B 31 2.463 -5.033 -3.097 1.00 0.18 H new ATOM 0 HA HIS B 31 2.011 -2.808 -1.572 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.007 -4.391 -1.642 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.574 -3.533 -3.061 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.645 -2.653 0.578 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.321 -1.589 -2.462 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.278 -0.965 1.579 1.00 0.31 H new ATOM 444 N GLU B 32 2.944 -1.899 -4.599 1.00 0.27 N ATOM 445 CA GLU B 32 3.089 -0.743 -5.478 1.00 0.34 C ATOM 446 C GLU B 32 1.750 -0.043 -5.698 1.00 0.35 C ATOM 447 O GLU B 32 1.662 1.184 -5.640 1.00 0.41 O ATOM 448 CB GLU B 32 3.674 -1.174 -6.824 1.00 0.42 C ATOM 449 CG GLU B 32 3.886 -0.020 -7.792 1.00 0.77 C ATOM 450 CD GLU B 32 4.264 -0.484 -9.181 1.00 1.41 C ATOM 451 OE1 GLU B 32 3.351 -0.773 -9.982 1.00 2.31 O ATOM 452 OE2 GLU B 32 5.471 -0.558 -9.486 1.00 1.50 O ATOM 0 H GLU B 32 3.172 -2.792 -5.036 1.00 0.27 H new ATOM 0 HA GLU B 32 3.768 -0.040 -4.996 1.00 0.34 H new ATOM 0 HB2 GLU B 32 4.627 -1.674 -6.653 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.008 -1.905 -7.283 1.00 0.42 H new ATOM 0 HG2 GLU B 32 2.974 0.574 -7.848 1.00 0.77 H new ATOM 0 HG3 GLU B 32 4.669 0.633 -7.406 1.00 0.77 H new ATOM 459 N ASP B 33 0.708 -0.831 -5.930 1.00 0.32 N ATOM 460 CA ASP B 33 -0.612 -0.286 -6.224 1.00 0.36 C ATOM 461 C ASP B 33 -1.253 0.249 -4.950 1.00 0.33 C ATOM 462 O ASP B 33 -2.076 1.161 -4.985 1.00 0.39 O ATOM 463 CB ASP B 33 -1.503 -1.362 -6.848 1.00 0.38 C ATOM 464 CG ASP B 33 -2.723 -0.785 -7.545 1.00 1.02 C ATOM 465 OD1 ASP B 33 -3.722 -0.474 -6.869 1.00 1.80 O ATOM 466 OD2 ASP B 33 -2.684 -0.648 -8.787 1.00 1.51 O ATOM 0 H ASP B 33 0.751 -1.850 -5.920 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.502 0.533 -6.935 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.920 -1.939 -7.565 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.828 -2.054 -6.071 1.00 0.38 H new ATOM 471 N CYS B 34 -0.833 -0.309 -3.823 1.00 0.27 N ATOM 472 CA CYS B 34 -1.362 0.075 -2.521 1.00 0.30 C ATOM 473 C CYS B 34 -0.838 1.442 -2.078 1.00 0.44 C ATOM 474 O CYS B 34 -1.216 1.944 -1.016 1.00 0.65 O ATOM 475 CB CYS B 34 -1.013 -0.995 -1.483 1.00 0.33 C ATOM 476 SG CYS B 34 -2.001 -2.518 -1.632 1.00 1.14 S ATOM 0 H CYS B 34 -0.120 -1.037 -3.785 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.446 0.155 -2.607 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.043 -1.248 -1.577 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.153 -0.579 -0.485 1.00 0.33 H new ATOM 481 N HIS B 35 0.041 2.030 -2.882 1.00 0.39 N ATOM 482 CA HIS B 35 0.534 3.380 -2.625 1.00 0.50 C ATOM 483 C HIS B 35 -0.102 4.386 -3.576 1.00 0.65 C ATOM 484 O HIS B 35 0.199 5.576 -3.528 1.00 0.78 O ATOM 485 CB HIS B 35 2.052 3.440 -2.774 1.00 0.43 C ATOM 486 CG HIS B 35 2.786 2.774 -1.655 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.079 3.384 -0.456 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.259 1.511 -1.559 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.719 2.489 0.310 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.850 1.330 -0.316 1.00 0.32 N ATOM 0 H HIS B 35 0.428 1.593 -3.719 1.00 0.39 H new ATOM 0 HA HIS B 35 0.261 3.637 -1.601 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.336 2.970 -3.715 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.363 4.483 -2.832 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.850 4.344 -0.197 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.188 0.759 -2.331 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.081 2.688 1.308 1.00 0.35 H new ATOM 498 N ILE B 36 -0.975 3.899 -4.446 1.00 0.84 N ATOM 499 CA ILE B 36 -1.606 4.738 -5.453 1.00 1.05 C ATOM 500 C ILE B 36 -3.115 4.790 -5.221 1.00 1.43 C ATOM 501 O ILE B 36 -3.735 3.759 -4.962 1.00 1.74 O ATOM 502 CB ILE B 36 -1.304 4.199 -6.872 1.00 1.38 C ATOM 503 CG1 ILE B 36 0.213 4.116 -7.091 1.00 1.29 C ATOM 504 CG2 ILE B 36 -1.952 5.071 -7.939 1.00 1.85 C ATOM 505 CD1 ILE B 36 0.612 3.564 -8.446 1.00 1.59 C ATOM 0 H ILE B 36 -1.263 2.921 -4.474 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.200 5.746 -5.371 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.728 3.199 -6.957 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.641 5.112 -6.975 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.648 3.489 -6.313 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -1.723 4.669 -8.926 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.032 5.082 -7.793 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -1.565 6.087 -7.863 1.00 1.85 H new ATOM 0 HD11 ILE B 36 1.699 3.537 -8.522 1.00 1.59 H new ATOM 0 HD12 ILE B 36 0.216 2.555 -8.559 1.00 1.59 H new ATOM 0 HD13 ILE B 36 0.209 4.202 -9.232 1.00 1.59 H new ATOM 517 N PRO B 37 -3.739 5.982 -5.295 1.00 1.52 N ATOM 518 CA PRO B 37 -3.061 7.254 -5.596 1.00 1.26 C ATOM 519 C PRO B 37 -2.202 7.743 -4.432 1.00 1.31 C ATOM 520 O PRO B 37 -2.637 7.724 -3.283 1.00 1.67 O ATOM 521 CB PRO B 37 -4.221 8.239 -5.841 1.00 1.57 C ATOM 522 CG PRO B 37 -5.450 7.394 -5.930 1.00 1.96 C ATOM 523 CD PRO B 37 -5.175 6.181 -5.093 1.00 2.02 C ATOM 0 HA PRO B 37 -2.380 7.154 -6.441 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.300 8.962 -5.029 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.067 8.806 -6.759 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.323 7.933 -5.562 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -5.660 7.117 -6.963 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.419 6.347 -4.044 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.755 5.319 -5.423 1.00 2.02 H new ATOM 531 N PRO B 38 -0.972 8.201 -4.733 1.00 1.27 N ATOM 532 CA PRO B 38 0.001 8.631 -3.717 1.00 1.71 C ATOM 533 C PRO B 38 -0.562 9.683 -2.766 1.00 1.99 C ATOM 534 O PRO B 38 -1.401 10.504 -3.152 1.00 1.85 O ATOM 535 CB PRO B 38 1.164 9.215 -4.530 1.00 1.88 C ATOM 536 CG PRO B 38 0.641 9.380 -5.920 1.00 1.65 C ATOM 537 CD PRO B 38 -0.433 8.341 -6.092 1.00 1.19 C ATOM 0 HA PRO B 38 0.293 7.798 -3.077 1.00 1.71 H new ATOM 0 HB2 PRO B 38 1.489 10.170 -4.118 1.00 1.88 H new ATOM 0 HB3 PRO B 38 2.027 8.550 -4.513 1.00 1.88 H new ATOM 0 HG2 PRO B 38 0.240 10.383 -6.068 1.00 1.65 H new ATOM 0 HG3 PRO B 38 1.436 9.243 -6.653 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.198 8.663 -6.799 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.029 7.400 -6.466 1.00 1.19 H new ATOM 545 N VAL B 39 -0.077 9.658 -1.529 1.00 2.53 N ATOM 546 CA VAL B 39 -0.588 10.516 -0.469 1.00 2.92 C ATOM 547 C VAL B 39 -0.275 11.980 -0.742 1.00 2.94 C ATOM 548 O VAL B 39 0.884 12.357 -0.916 1.00 3.39 O ATOM 549 CB VAL B 39 0.013 10.126 0.896 1.00 3.68 C ATOM 550 CG1 VAL B 39 -0.518 11.020 2.003 1.00 4.52 C ATOM 551 CG2 VAL B 39 -0.268 8.672 1.212 1.00 3.96 C ATOM 0 H VAL B 39 0.681 9.042 -1.234 1.00 2.53 H new ATOM 0 HA VAL B 39 -1.669 10.379 -0.444 1.00 2.92 H new ATOM 0 HB VAL B 39 1.092 10.264 0.835 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -0.077 10.722 2.954 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -0.256 12.057 1.791 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -1.602 10.924 2.060 1.00 4.52 H new ATOM 0 HG21 VAL B 39 0.166 8.420 2.180 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -1.345 8.508 1.243 1.00 3.96 H new ATOM 0 HG23 VAL B 39 0.173 8.040 0.441 1.00 3.96 H new ATOM 561 N GLU B 40 -1.313 12.800 -0.779 1.00 2.65 N ATOM 562 CA GLU B 40 -1.145 14.226 -0.997 1.00 2.74 C ATOM 563 C GLU B 40 -1.274 14.984 0.320 1.00 3.10 C ATOM 564 O GLU B 40 -0.523 15.925 0.577 1.00 3.45 O ATOM 565 CB GLU B 40 -2.170 14.732 -2.013 1.00 2.44 C ATOM 566 CG GLU B 40 -2.068 14.048 -3.365 1.00 2.64 C ATOM 567 CD GLU B 40 -3.194 14.431 -4.297 1.00 2.87 C ATOM 568 OE1 GLU B 40 -3.059 15.445 -5.016 1.00 2.98 O ATOM 569 OE2 GLU B 40 -4.219 13.720 -4.315 1.00 3.47 O ATOM 0 H GLU B 40 -2.281 12.501 -0.661 1.00 2.65 H new ATOM 0 HA GLU B 40 -0.147 14.403 -1.398 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -3.172 14.581 -1.613 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -2.039 15.806 -2.147 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -1.115 14.306 -3.827 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -2.071 12.967 -3.222 1.00 2.64 H new ATOM 576 N ALA B 41 -2.224 14.564 1.152 1.00 3.25 N ATOM 577 CA ALA B 41 -2.419 15.162 2.465 1.00 3.66 C ATOM 578 C ALA B 41 -3.155 14.198 3.394 1.00 3.50 C ATOM 579 O ALA B 41 -4.142 14.574 4.026 1.00 3.77 O ATOM 580 CB ALA B 41 -3.193 16.464 2.339 1.00 4.09 C ATOM 0 H ALA B 41 -2.873 13.807 0.936 1.00 3.25 H new ATOM 0 HA ALA B 41 -1.440 15.373 2.895 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -3.332 16.902 3.328 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -2.636 17.159 1.710 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -4.166 16.267 1.889 1.00 4.09 H new ATOM 586 N GLU B 42 -2.657 12.959 3.462 1.00 3.29 N ATOM 587 CA GLU B 42 -3.250 11.891 4.287 1.00 3.23 C ATOM 588 C GLU B 42 -4.651 11.512 3.800 1.00 2.80 C ATOM 589 O GLU B 42 -5.558 12.347 3.759 1.00 3.07 O ATOM 590 CB GLU B 42 -3.299 12.306 5.760 1.00 3.77 C ATOM 591 CG GLU B 42 -1.933 12.622 6.342 1.00 4.31 C ATOM 592 CD GLU B 42 -2.003 13.045 7.793 1.00 4.93 C ATOM 593 OE1 GLU B 42 -2.326 14.221 8.061 1.00 5.32 O ATOM 594 OE2 GLU B 42 -1.730 12.204 8.675 1.00 5.23 O ATOM 0 H GLU B 42 -1.828 12.663 2.946 1.00 3.29 H new ATOM 0 HA GLU B 42 -2.611 11.014 4.188 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -3.941 13.181 5.862 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -3.757 11.505 6.341 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -1.293 11.744 6.254 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -1.468 13.416 5.758 1.00 4.31 H new ATOM 601 N ARG B 43 -4.840 10.249 3.441 1.00 2.49 N ATOM 602 CA ARG B 43 -6.127 9.806 2.917 1.00 2.34 C ATOM 603 C ARG B 43 -6.449 8.366 3.316 1.00 2.04 C ATOM 604 O ARG B 43 -6.140 7.418 2.597 1.00 2.30 O ATOM 605 CB ARG B 43 -6.192 9.977 1.392 1.00 2.80 C ATOM 606 CG ARG B 43 -4.997 9.410 0.641 1.00 3.35 C ATOM 607 CD ARG B 43 -5.206 9.468 -0.862 1.00 4.31 C ATOM 608 NE ARG B 43 -6.333 8.641 -1.289 1.00 4.98 N ATOM 609 CZ ARG B 43 -6.948 8.768 -2.463 1.00 5.90 C ATOM 610 NH1 ARG B 43 -6.532 9.669 -3.343 1.00 6.19 N ATOM 611 NH2 ARG B 43 -7.975 7.984 -2.762 1.00 6.74 N ATOM 0 H ARG B 43 -4.129 9.520 3.501 1.00 2.49 H new ATOM 0 HA ARG B 43 -6.888 10.443 3.367 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -7.098 9.496 1.024 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -6.279 11.039 1.162 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -4.100 9.970 0.907 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -4.830 8.377 0.947 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -5.379 10.501 -1.165 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -4.300 9.135 -1.367 1.00 4.31 H new ATOM 0 HE ARG B 43 -6.669 7.922 -0.648 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -5.737 10.269 -3.122 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -7.007 9.762 -4.241 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -8.294 7.284 -2.093 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -8.446 8.081 -3.661 1.00 6.74 H new ATOM 625 N THR B 44 -7.087 8.238 4.475 1.00 1.74 N ATOM 626 CA THR B 44 -7.582 6.958 5.003 1.00 1.49 C ATOM 627 C THR B 44 -6.553 5.822 4.922 1.00 1.26 C ATOM 628 O THR B 44 -6.652 4.937 4.069 1.00 1.13 O ATOM 629 CB THR B 44 -8.889 6.522 4.299 1.00 1.47 C ATOM 630 OG1 THR B 44 -8.736 6.564 2.874 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.050 7.414 4.711 1.00 1.71 C ATOM 0 H THR B 44 -7.281 9.030 5.088 1.00 1.74 H new ATOM 0 HA THR B 44 -7.780 7.142 6.059 1.00 1.49 H new ATOM 0 HB THR B 44 -9.104 5.498 4.605 1.00 1.47 H new ATOM 0 HG1 THR B 44 -7.881 6.156 2.625 1.00 1.56 H new ATOM 0 HG21 THR B 44 -10.958 7.088 4.203 1.00 1.71 H new ATOM 0 HG22 THR B 44 -10.194 7.349 5.789 1.00 1.71 H new ATOM 0 HG23 THR B 44 -9.831 8.446 4.436 1.00 1.71 H new ATOM 639 N PRO B 45 -5.562 5.823 5.827 1.00 1.32 N ATOM 640 CA PRO B 45 -4.539 4.777 5.891 1.00 1.21 C ATOM 641 C PRO B 45 -5.050 3.511 6.582 1.00 1.05 C ATOM 642 O PRO B 45 -4.454 2.440 6.471 1.00 1.03 O ATOM 643 CB PRO B 45 -3.409 5.417 6.715 1.00 1.51 C ATOM 644 CG PRO B 45 -3.838 6.830 6.977 1.00 1.74 C ATOM 645 CD PRO B 45 -5.333 6.850 6.845 1.00 1.61 C ATOM 0 HA PRO B 45 -4.225 4.458 4.897 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.253 4.877 7.649 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.465 5.390 6.170 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.532 7.151 7.973 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.376 7.514 6.266 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.829 6.610 7.786 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.702 7.826 6.530 1.00 1.61 H new ATOM 653 N TRP B 46 -6.162 3.642 7.294 1.00 1.03 N ATOM 654 CA TRP B 46 -6.771 2.521 8.006 1.00 1.02 C ATOM 655 C TRP B 46 -7.943 1.960 7.206 1.00 0.92 C ATOM 656 O TRP B 46 -8.992 1.615 7.752 1.00 1.16 O ATOM 657 CB TRP B 46 -7.231 2.961 9.403 1.00 1.17 C ATOM 658 CG TRP B 46 -7.887 4.311 9.412 1.00 1.26 C ATOM 659 CD1 TRP B 46 -9.186 4.598 9.100 1.00 1.50 C ATOM 660 CD2 TRP B 46 -7.269 5.562 9.744 1.00 1.48 C ATOM 661 NE1 TRP B 46 -9.409 5.946 9.213 1.00 1.88 N ATOM 662 CE2 TRP B 46 -8.250 6.559 9.607 1.00 1.82 C ATOM 663 CE3 TRP B 46 -5.981 5.935 10.145 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -7.985 7.902 9.853 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -5.721 7.270 10.389 1.00 1.96 C ATOM 666 CH2 TRP B 46 -6.718 8.238 10.241 1.00 2.19 C ATOM 0 H TRP B 46 -6.667 4.523 7.395 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.025 1.735 8.122 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -7.929 2.223 9.798 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.371 2.978 10.073 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -9.928 3.870 8.807 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -10.296 6.417 9.033 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -5.205 5.193 10.262 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -8.753 8.653 9.741 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -4.731 7.570 10.699 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -6.483 9.274 10.437 1.00 2.19 H new ATOM 677 N ASN B 47 -7.748 1.882 5.904 1.00 0.78 N ATOM 678 CA ASN B 47 -8.764 1.393 4.989 1.00 0.85 C ATOM 679 C ASN B 47 -8.090 0.600 3.885 1.00 0.71 C ATOM 680 O ASN B 47 -7.178 1.106 3.237 1.00 0.73 O ATOM 681 CB ASN B 47 -9.548 2.571 4.390 1.00 1.10 C ATOM 682 CG ASN B 47 -10.553 2.138 3.330 1.00 1.54 C ATOM 683 OD1 ASN B 47 -10.234 2.075 2.142 1.00 1.79 O ATOM 684 ND2 ASN B 47 -11.775 1.841 3.747 1.00 2.31 N ATOM 0 H ASN B 47 -6.878 2.157 5.448 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.463 0.752 5.527 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.073 3.095 5.189 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -8.847 3.281 3.950 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.486 1.549 3.076 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -12.005 1.904 4.739 1.00 2.31 H new ATOM 691 N CYS B 48 -8.505 -0.643 3.676 1.00 0.60 N ATOM 692 CA CYS B 48 -7.896 -1.444 2.633 1.00 0.48 C ATOM 693 C CYS B 48 -8.779 -1.424 1.391 1.00 0.49 C ATOM 694 O CYS B 48 -9.937 -1.840 1.432 1.00 0.54 O ATOM 695 CB CYS B 48 -7.658 -2.893 3.105 1.00 0.43 C ATOM 696 SG CYS B 48 -6.577 -3.841 2.000 1.00 0.35 S ATOM 0 H CYS B 48 -9.244 -1.107 4.204 1.00 0.60 H new ATOM 0 HA CYS B 48 -6.924 -1.014 2.391 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.220 -2.875 4.103 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.618 -3.403 3.188 1.00 0.43 H new ATOM 0 HG CYS B 48 -6.964 -5.082 1.974 1.00 0.35 H new ATOM 701 N ILE B 49 -8.221 -0.958 0.281 1.00 0.48 N ATOM 702 CA ILE B 49 -8.969 -0.868 -0.966 1.00 0.53 C ATOM 703 C ILE B 49 -8.998 -2.209 -1.692 1.00 0.46 C ATOM 704 O ILE B 49 -9.937 -2.507 -2.427 1.00 0.51 O ATOM 705 CB ILE B 49 -8.405 0.223 -1.914 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.881 0.126 -2.025 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.816 1.611 -1.441 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.280 1.075 -3.041 1.00 0.68 C ATOM 0 H ILE B 49 -7.255 -0.637 0.219 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.986 -0.586 -0.692 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.827 0.054 -2.905 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.441 0.328 -1.048 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.610 -0.896 -2.291 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.410 2.362 -2.119 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.903 1.684 -1.428 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.429 1.783 -0.437 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.198 0.948 -3.062 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.690 0.859 -4.028 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.519 2.102 -2.765 1.00 0.68 H new ATOM 720 N PHE B 50 -7.991 -3.036 -1.454 1.00 0.40 N ATOM 721 CA PHE B 50 -7.903 -4.318 -2.142 1.00 0.44 C ATOM 722 C PHE B 50 -8.827 -5.339 -1.503 1.00 0.49 C ATOM 723 O PHE B 50 -9.373 -6.202 -2.180 1.00 0.65 O ATOM 724 CB PHE B 50 -6.464 -4.828 -2.218 1.00 0.48 C ATOM 725 CG PHE B 50 -5.738 -4.276 -3.412 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.112 -3.044 -3.352 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.707 -4.982 -4.604 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.467 -2.526 -4.454 1.00 0.69 C ATOM 729 CE2 PHE B 50 -5.066 -4.467 -5.712 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.445 -3.238 -5.637 1.00 0.67 C ATOM 0 H PHE B 50 -7.232 -2.848 -0.799 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.235 -4.164 -3.169 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.931 -4.550 -1.308 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.466 -5.917 -2.266 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.129 -2.481 -2.430 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -6.190 -5.946 -4.666 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.979 -1.564 -4.393 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -5.051 -5.025 -6.636 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.942 -2.833 -6.503 1.00 0.67 H new ATOM 740 N CYS B 51 -9.020 -5.220 -0.194 1.00 0.43 N ATOM 741 CA CYS B 51 -9.921 -6.114 0.519 1.00 0.54 C ATOM 742 C CYS B 51 -11.361 -5.917 0.069 1.00 0.72 C ATOM 743 O CYS B 51 -12.180 -6.830 0.162 1.00 0.99 O ATOM 744 CB CYS B 51 -9.818 -5.889 2.026 1.00 0.44 C ATOM 745 SG CYS B 51 -8.594 -6.932 2.845 1.00 0.48 S ATOM 0 H CYS B 51 -8.567 -4.518 0.391 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.622 -7.137 0.288 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.570 -4.844 2.210 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -10.794 -6.070 2.477 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.562 -7.082 2.068 1.00 0.48 H new ATOM 750 N ARG B 52 -11.669 -4.729 -0.427 1.00 0.70 N ATOM 751 CA ARG B 52 -13.023 -4.412 -0.833 1.00 0.95 C ATOM 752 C ARG B 52 -13.170 -4.463 -2.349 1.00 1.06 C ATOM 753 O ARG B 52 -14.103 -3.886 -2.905 1.00 1.24 O ATOM 754 CB ARG B 52 -13.416 -3.027 -0.315 1.00 1.08 C ATOM 755 CG ARG B 52 -13.395 -2.920 1.202 1.00 1.39 C ATOM 756 CD ARG B 52 -13.768 -1.523 1.667 1.00 1.65 C ATOM 757 NE ARG B 52 -15.057 -1.089 1.129 1.00 2.26 N ATOM 758 CZ ARG B 52 -15.768 -0.077 1.622 1.00 2.98 C ATOM 759 NH1 ARG B 52 -15.382 0.532 2.738 1.00 3.10 N ATOM 760 NH2 ARG B 52 -16.886 0.304 1.015 1.00 4.00 N ATOM 0 H ARG B 52 -10.999 -3.971 -0.557 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.689 -5.160 -0.402 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.736 -2.285 -0.733 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.415 -2.783 -0.675 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -14.089 -3.644 1.628 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.402 -3.175 1.572 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -13.805 -1.502 2.756 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -12.993 -0.821 1.361 1.00 1.65 H new ATOM 0 HE ARG B 52 -15.435 -1.593 0.326 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -14.538 0.225 3.221 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -15.930 1.307 3.112 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -17.199 -0.178 0.173 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -17.432 1.079 1.391 1.00 4.00 H new ATOM 774 N MET B 53 -12.236 -5.139 -3.016 1.00 1.05 N ATOM 775 CA MET B 53 -12.291 -5.289 -4.472 1.00 1.25 C ATOM 776 C MET B 53 -13.570 -6.002 -4.905 1.00 1.89 C ATOM 777 O MET B 53 -14.079 -5.745 -5.997 1.00 2.26 O ATOM 778 CB MET B 53 -11.065 -6.052 -5.004 1.00 1.60 C ATOM 779 CG MET B 53 -11.011 -7.522 -4.602 1.00 2.25 C ATOM 780 SD MET B 53 -9.754 -8.456 -5.499 1.00 3.15 S ATOM 781 CE MET B 53 -8.258 -7.637 -4.954 1.00 3.89 C ATOM 0 H MET B 53 -11.435 -5.590 -2.575 1.00 1.05 H new ATOM 0 HA MET B 53 -12.287 -4.285 -4.897 1.00 1.25 H new ATOM 0 HB2 MET B 53 -11.056 -5.985 -6.092 1.00 1.60 H new ATOM 0 HB3 MET B 53 -10.162 -5.557 -4.647 1.00 1.60 H new ATOM 0 HG2 MET B 53 -10.813 -7.593 -3.532 1.00 2.25 H new ATOM 0 HG3 MET B 53 -11.986 -7.976 -4.777 1.00 2.25 H new ATOM 0 HE1 MET B 53 -7.390 -8.150 -5.369 1.00 3.89 H new ATOM 0 HE2 MET B 53 -8.265 -6.602 -5.295 1.00 3.89 H new ATOM 0 HE3 MET B 53 -8.206 -7.660 -3.865 1.00 3.89 H new