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 -126:sc= 0.699 USER MOD Set 1.2: B 26 CYS SG : rot 80:sc= 0.698 USER MOD Set 1.3: B 48 CYS SG : rot -146:sc= -0.0346 USER MOD Set 1.4: B 51 CYS SG : rot 35:sc= 0.765 USER MOD Set 2.1: B 11 CYS SG : rot -131:sc= -2 USER MOD Set 2.2: B 14 CYS SG : rot 135:sc= -0.128 USER MOD Set 2.3: B 31 HIS : no HE2:sc= 0.148 X(o=-6.5,f=-6.6) USER MOD Set 2.4: B 35 HIS : no HE2:sc= -4.51! C(o=-6.5!,f=-6.9!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot 6:sc= -0.522 USER MOD Single : B 44 THR OG1 : rot 36:sc= 0.499 USER MOD Single : B 47 ASN : amide:sc= 0.697 K(o=0.7,f=-5.4!) USER MOD Single : B 53 MET CE :methyl 165:sc= -0.067 (180deg=-0.403) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 10.057 -2.761 0.675 1.00 1.35 N ATOM 100 CA LEU B 8 9.776 -1.382 0.304 1.00 1.05 C ATOM 101 C LEU B 8 11.004 -0.747 -0.329 1.00 0.94 C ATOM 102 O LEU B 8 11.075 0.466 -0.515 1.00 1.20 O ATOM 103 CB LEU B 8 9.311 -0.582 1.529 1.00 1.07 C ATOM 104 CG LEU B 8 10.109 -0.799 2.825 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.487 -0.157 2.751 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.337 -0.253 4.013 1.00 1.43 C ATOM 0 HA LEU B 8 8.971 -1.372 -0.431 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.346 0.478 1.279 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.268 -0.830 1.724 1.00 1.07 H new ATOM 0 HG LEU B 8 10.251 -1.872 2.952 1.00 1.19 H new ATOM 0 HD11 LEU B 8 12.021 -0.332 3.685 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.048 -0.594 1.925 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.380 0.916 2.589 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.912 -0.412 4.925 1.00 1.43 H new ATOM 0 HD22 LEU B 8 9.164 0.814 3.875 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.380 -0.768 4.093 1.00 1.43 H new ATOM 118 N ASP B 9 11.952 -1.599 -0.681 1.00 0.94 N ATOM 119 CA ASP B 9 13.252 -1.169 -1.177 1.00 1.23 C ATOM 120 C ASP B 9 13.123 -0.527 -2.552 1.00 1.14 C ATOM 121 O ASP B 9 13.869 0.389 -2.900 1.00 1.47 O ATOM 122 CB ASP B 9 14.193 -2.376 -1.249 1.00 1.62 C ATOM 123 CG ASP B 9 14.199 -3.185 0.033 1.00 2.10 C ATOM 124 OD1 ASP B 9 13.234 -3.949 0.260 1.00 2.61 O ATOM 125 OD2 ASP B 9 15.165 -3.072 0.816 1.00 2.46 O ATOM 0 H ASP B 9 11.843 -2.612 -0.631 1.00 0.94 H new ATOM 0 HA ASP B 9 13.660 -0.426 -0.492 1.00 1.23 H new ATOM 0 HB2 ASP B 9 13.893 -3.017 -2.078 1.00 1.62 H new ATOM 0 HB3 ASP B 9 15.205 -2.031 -1.462 1.00 1.62 H new ATOM 130 N GLU B 10 12.184 -1.031 -3.333 1.00 0.84 N ATOM 131 CA GLU B 10 11.918 -0.494 -4.662 1.00 0.80 C ATOM 132 C GLU B 10 10.772 0.508 -4.617 1.00 0.65 C ATOM 133 O GLU B 10 10.309 0.997 -5.651 1.00 0.75 O ATOM 134 CB GLU B 10 11.591 -1.628 -5.629 1.00 0.91 C ATOM 135 CG GLU B 10 12.722 -2.629 -5.784 1.00 1.39 C ATOM 136 CD GLU B 10 12.334 -3.815 -6.638 1.00 2.01 C ATOM 137 OE1 GLU B 10 11.650 -4.724 -6.125 1.00 2.67 O ATOM 138 OE2 GLU B 10 12.707 -3.837 -7.828 1.00 2.28 O ATOM 0 H GLU B 10 11.588 -1.816 -3.071 1.00 0.84 H new ATOM 0 HA GLU B 10 12.812 0.023 -5.012 1.00 0.80 H new ATOM 0 HB2 GLU B 10 10.699 -2.149 -5.280 1.00 0.91 H new ATOM 0 HB3 GLU B 10 11.352 -1.206 -6.605 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.584 -2.132 -6.229 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.030 -2.980 -4.799 1.00 1.39 H new ATOM 145 N CYS B 11 10.325 0.808 -3.412 1.00 0.50 N ATOM 146 CA CYS B 11 9.218 1.719 -3.202 1.00 0.37 C ATOM 147 C CYS B 11 9.739 3.066 -2.710 1.00 0.30 C ATOM 148 O CYS B 11 9.900 3.282 -1.506 1.00 0.30 O ATOM 149 CB CYS B 11 8.266 1.097 -2.185 1.00 0.34 C ATOM 150 SG CYS B 11 6.720 1.985 -1.908 1.00 0.26 S ATOM 0 H CYS B 11 10.720 0.427 -2.552 1.00 0.50 H new ATOM 0 HA CYS B 11 8.685 1.889 -4.137 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.028 0.085 -2.511 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.789 1.010 -1.232 1.00 0.34 H new ATOM 0 HG CYS B 11 6.521 2.122 -0.631 1.00 0.26 H new ATOM 155 N GLU B 12 9.988 3.973 -3.643 1.00 0.31 N ATOM 156 CA GLU B 12 10.517 5.293 -3.316 1.00 0.32 C ATOM 157 C GLU B 12 9.513 6.103 -2.512 1.00 0.24 C ATOM 158 O GLU B 12 9.885 7.007 -1.765 1.00 0.27 O ATOM 159 CB GLU B 12 10.897 6.050 -4.586 1.00 0.45 C ATOM 160 CG GLU B 12 12.138 5.510 -5.280 1.00 1.12 C ATOM 161 CD GLU B 12 13.390 5.671 -4.443 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.849 6.819 -4.265 1.00 2.04 O ATOM 163 OE2 GLU B 12 13.926 4.654 -3.962 1.00 2.54 O ATOM 0 H GLU B 12 9.832 3.819 -4.639 1.00 0.31 H new ATOM 0 HA GLU B 12 11.410 5.150 -2.708 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.059 6.014 -5.282 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.060 7.099 -4.337 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.992 4.454 -5.509 1.00 1.12 H new ATOM 0 HG3 GLU B 12 12.272 6.026 -6.231 1.00 1.12 H new ATOM 170 N VAL B 13 8.241 5.780 -2.657 1.00 0.23 N ATOM 171 CA VAL B 13 7.211 6.474 -1.913 1.00 0.22 C ATOM 172 C VAL B 13 7.264 6.088 -0.430 1.00 0.19 C ATOM 173 O VAL B 13 6.979 6.907 0.437 1.00 0.22 O ATOM 174 CB VAL B 13 5.807 6.246 -2.525 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.496 4.775 -2.679 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.733 6.927 -1.698 1.00 0.81 C ATOM 0 H VAL B 13 7.900 5.047 -3.279 1.00 0.23 H new ATOM 0 HA VAL B 13 7.407 7.544 -1.984 1.00 0.22 H new ATOM 0 HB VAL B 13 5.815 6.693 -3.519 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.503 4.656 -3.111 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.235 4.314 -3.335 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.526 4.292 -1.702 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.758 6.750 -2.151 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.742 6.522 -0.686 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.927 7.999 -1.662 1.00 0.81 H new ATOM 186 N CYS B 14 7.678 4.854 -0.138 1.00 0.20 N ATOM 187 CA CYS B 14 7.924 4.445 1.247 1.00 0.22 C ATOM 188 C CYS B 14 9.140 5.166 1.807 1.00 0.22 C ATOM 189 O CYS B 14 9.231 5.423 3.004 1.00 0.28 O ATOM 190 CB CYS B 14 8.139 2.940 1.350 1.00 0.29 C ATOM 191 SG CYS B 14 6.662 2.018 1.825 1.00 0.37 S ATOM 0 H CYS B 14 7.849 4.127 -0.833 1.00 0.20 H new ATOM 0 HA CYS B 14 7.042 4.712 1.829 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.494 2.567 0.389 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.926 2.745 2.078 1.00 0.29 H new ATOM 0 HG CYS B 14 6.536 0.976 1.058 1.00 0.37 H new ATOM 196 N ARG B 15 10.068 5.485 0.921 1.00 0.22 N ATOM 197 CA ARG B 15 11.262 6.231 1.289 1.00 0.28 C ATOM 198 C ARG B 15 10.869 7.627 1.760 1.00 0.26 C ATOM 199 O ARG B 15 11.453 8.178 2.693 1.00 0.32 O ATOM 200 CB ARG B 15 12.193 6.300 0.079 1.00 0.38 C ATOM 201 CG ARG B 15 13.545 6.937 0.337 1.00 1.13 C ATOM 202 CD ARG B 15 14.352 6.992 -0.951 1.00 1.15 C ATOM 203 NE ARG B 15 15.697 7.523 -0.756 1.00 1.70 N ATOM 204 CZ ARG B 15 16.577 7.685 -1.743 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.242 7.387 -2.996 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.791 8.150 -1.477 1.00 2.84 N ATOM 0 H ARG B 15 10.017 5.237 -0.067 1.00 0.22 H new ATOM 0 HA ARG B 15 11.783 5.733 2.107 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.352 5.288 -0.295 1.00 0.38 H new ATOM 0 HB3 ARG B 15 11.692 6.857 -0.713 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.412 7.943 0.735 1.00 1.13 H new ATOM 0 HG3 ARG B 15 14.087 6.366 1.091 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.420 5.990 -1.374 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.825 7.610 -1.678 1.00 1.15 H new ATOM 0 HE ARG B 15 15.979 7.785 0.189 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.308 7.033 -3.204 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.919 7.513 -3.749 1.00 1.61 H new ATOM 0 HH21 ARG B 15 18.049 8.383 -0.518 1.00 2.84 H new ATOM 0 HH22 ARG B 15 18.466 8.275 -2.231 1.00 2.84 H new ATOM 220 N ASP B 16 9.855 8.178 1.105 1.00 0.24 N ATOM 221 CA ASP B 16 9.271 9.460 1.499 1.00 0.31 C ATOM 222 C ASP B 16 8.375 9.310 2.732 1.00 0.35 C ATOM 223 O ASP B 16 7.962 10.295 3.342 1.00 0.50 O ATOM 224 CB ASP B 16 8.476 10.043 0.323 1.00 0.36 C ATOM 225 CG ASP B 16 7.773 11.346 0.662 1.00 1.14 C ATOM 226 OD1 ASP B 16 8.460 12.385 0.805 1.00 1.16 O ATOM 227 OD2 ASP B 16 6.530 11.340 0.782 1.00 2.12 O ATOM 0 H ASP B 16 9.414 7.754 0.289 1.00 0.24 H new ATOM 0 HA ASP B 16 10.079 10.142 1.764 1.00 0.31 H new ATOM 0 HB2 ASP B 16 9.151 10.210 -0.516 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.736 9.313 -0.004 1.00 0.36 H new ATOM 232 N GLY B 17 8.105 8.072 3.116 1.00 0.30 N ATOM 233 CA GLY B 17 7.233 7.820 4.251 1.00 0.37 C ATOM 234 C GLY B 17 5.770 7.815 3.855 1.00 0.43 C ATOM 235 O GLY B 17 4.895 8.134 4.664 1.00 0.70 O ATOM 0 H GLY B 17 8.473 7.235 2.664 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.490 6.860 4.699 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.400 8.582 5.012 1.00 0.37 H new ATOM 239 N GLY B 18 5.513 7.456 2.603 1.00 0.29 N ATOM 240 CA GLY B 18 4.161 7.409 2.087 1.00 0.44 C ATOM 241 C GLY B 18 3.265 6.449 2.837 1.00 0.35 C ATOM 242 O GLY B 18 3.732 5.480 3.437 1.00 0.47 O ATOM 0 H GLY B 18 6.231 7.193 1.928 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.728 8.408 2.131 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.191 7.121 1.036 1.00 0.44 H new ATOM 246 N GLU B 19 1.974 6.711 2.774 1.00 0.34 N ATOM 247 CA GLU B 19 0.993 5.958 3.530 1.00 0.38 C ATOM 248 C GLU B 19 0.458 4.781 2.722 1.00 0.31 C ATOM 249 O GLU B 19 0.451 4.807 1.489 1.00 0.36 O ATOM 250 CB GLU B 19 -0.155 6.881 3.941 1.00 0.56 C ATOM 251 CG GLU B 19 0.273 8.006 4.875 1.00 0.77 C ATOM 252 CD GLU B 19 -0.887 8.864 5.323 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.223 9.836 4.615 1.00 2.31 O ATOM 254 OE2 GLU B 19 -1.466 8.572 6.392 1.00 1.89 O ATOM 0 H GLU B 19 1.576 7.452 2.197 1.00 0.34 H new ATOM 0 HA GLU B 19 1.477 5.558 4.421 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.601 7.313 3.045 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.929 6.289 4.429 1.00 0.56 H new ATOM 0 HG2 GLU B 19 0.764 7.580 5.750 1.00 0.77 H new ATOM 0 HG3 GLU B 19 1.009 8.632 4.370 1.00 0.77 H new ATOM 261 N LEU B 20 0.023 3.754 3.433 1.00 0.34 N ATOM 262 CA LEU B 20 -0.547 2.566 2.817 1.00 0.30 C ATOM 263 C LEU B 20 -2.062 2.570 2.956 1.00 0.29 C ATOM 264 O LEU B 20 -2.595 2.890 4.020 1.00 0.36 O ATOM 265 CB LEU B 20 0.024 1.307 3.471 1.00 0.34 C ATOM 266 CG LEU B 20 1.404 0.876 2.973 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.020 -0.128 3.931 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.300 0.266 1.581 1.00 0.54 C ATOM 0 H LEU B 20 0.055 3.720 4.452 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.288 2.570 1.758 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.080 1.471 4.547 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.674 0.486 3.309 1.00 0.34 H new ATOM 0 HG LEU B 20 2.043 1.758 2.925 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.002 -0.426 3.564 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.123 0.326 4.917 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.377 -1.006 4.001 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.291 -0.036 1.241 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.647 -0.606 1.614 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.888 1.002 0.891 1.00 0.54 H new ATOM 280 N PHE B 21 -2.753 2.214 1.886 1.00 0.28 N ATOM 281 CA PHE B 21 -4.209 2.167 1.895 1.00 0.32 C ATOM 282 C PHE B 21 -4.675 0.722 1.785 1.00 0.27 C ATOM 283 O PHE B 21 -5.700 0.411 1.177 1.00 0.31 O ATOM 284 CB PHE B 21 -4.761 3.017 0.746 1.00 0.42 C ATOM 285 CG PHE B 21 -4.155 4.392 0.723 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.593 5.374 1.599 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.177 4.716 -0.204 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.067 6.649 1.551 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.644 5.987 -0.250 1.00 0.88 C ATOM 290 CZ PHE B 21 -2.983 6.908 0.735 1.00 0.95 C ATOM 0 H PHE B 21 -2.329 1.952 0.996 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.586 2.577 2.832 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.563 2.517 -0.202 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.844 3.099 0.843 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.355 5.138 2.327 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.829 3.965 -0.898 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -4.500 7.439 2.147 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.968 6.265 -1.045 1.00 0.88 H new ATOM 0 HZ PHE B 21 -2.407 7.813 0.860 1.00 0.95 H new ATOM 300 N CYS B 22 -3.893 -0.158 2.384 1.00 0.22 N ATOM 301 CA CYS B 22 -4.162 -1.581 2.350 1.00 0.20 C ATOM 302 C CYS B 22 -3.921 -2.200 3.712 1.00 0.22 C ATOM 303 O CYS B 22 -3.321 -1.577 4.593 1.00 0.28 O ATOM 304 CB CYS B 22 -3.267 -2.268 1.320 1.00 0.25 C ATOM 305 SG CYS B 22 -3.801 -2.071 -0.404 1.00 0.61 S ATOM 0 H CYS B 22 -3.055 0.095 2.907 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.207 -1.720 2.072 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.255 -1.875 1.419 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.220 -3.332 1.552 1.00 0.25 H new ATOM 310 N CYS B 23 -4.402 -3.420 3.881 1.00 0.22 N ATOM 311 CA CYS B 23 -4.115 -4.190 5.070 1.00 0.28 C ATOM 312 C CYS B 23 -2.782 -4.906 4.865 1.00 0.25 C ATOM 313 O CYS B 23 -2.321 -4.995 3.723 1.00 0.27 O ATOM 314 CB CYS B 23 -5.242 -5.197 5.334 1.00 0.44 C ATOM 315 SG CYS B 23 -5.242 -6.624 4.226 1.00 0.96 S ATOM 0 H CYS B 23 -4.996 -3.897 3.203 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.048 -3.534 5.938 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.163 -5.551 6.362 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.200 -4.684 5.246 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.409 -6.738 3.665 1.00 0.96 H new ATOM 320 N ASP B 24 -2.181 -5.423 5.929 1.00 0.29 N ATOM 321 CA ASP B 24 -0.820 -5.969 5.847 1.00 0.36 C ATOM 322 C ASP B 24 -0.701 -7.055 4.780 1.00 0.38 C ATOM 323 O ASP B 24 0.286 -7.102 4.039 1.00 0.40 O ATOM 324 CB ASP B 24 -0.355 -6.514 7.199 1.00 0.45 C ATOM 325 CG ASP B 24 -0.023 -5.411 8.182 1.00 0.92 C ATOM 326 OD1 ASP B 24 -0.932 -4.971 8.921 1.00 1.44 O ATOM 327 OD2 ASP B 24 1.149 -4.976 8.223 1.00 1.15 O ATOM 0 H ASP B 24 -2.605 -5.479 6.855 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.172 -5.141 5.560 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.135 -7.149 7.619 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.523 -7.143 7.052 1.00 0.45 H new ATOM 332 N THR B 25 -1.717 -7.900 4.679 1.00 0.42 N ATOM 333 CA THR B 25 -1.711 -8.983 3.708 1.00 0.46 C ATOM 334 C THR B 25 -1.632 -8.447 2.277 1.00 0.35 C ATOM 335 O THR B 25 -0.783 -8.873 1.494 1.00 0.37 O ATOM 336 CB THR B 25 -2.961 -9.865 3.859 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.064 -10.331 5.210 1.00 0.72 O ATOM 338 CG2 THR B 25 -2.909 -11.055 2.915 1.00 0.64 C ATOM 0 H THR B 25 -2.556 -7.856 5.258 1.00 0.42 H new ATOM 0 HA THR B 25 -0.825 -9.586 3.904 1.00 0.46 H new ATOM 0 HB THR B 25 -3.834 -9.263 3.607 1.00 0.59 H new ATOM 0 HG1 THR B 25 -3.863 -10.891 5.303 1.00 0.72 H new ATOM 0 HG21 THR B 25 -3.806 -11.661 3.044 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.855 -10.701 1.886 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.029 -11.658 3.138 1.00 0.64 H new ATOM 346 N CYS B 26 -2.491 -7.489 1.945 1.00 0.30 N ATOM 347 CA CYS B 26 -2.524 -6.952 0.589 1.00 0.28 C ATOM 348 C CYS B 26 -1.327 -6.040 0.329 1.00 0.22 C ATOM 349 O CYS B 26 -0.835 -5.968 -0.796 1.00 0.25 O ATOM 350 CB CYS B 26 -3.823 -6.188 0.326 1.00 0.41 C ATOM 351 SG CYS B 26 -5.329 -7.155 0.563 1.00 0.59 S ATOM 0 H CYS B 26 -3.166 -7.073 2.587 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.474 -7.800 -0.094 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.858 -5.320 0.984 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.806 -5.812 -0.697 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.603 -7.227 1.832 1.00 0.59 H new ATOM 356 N SER B 27 -0.847 -5.357 1.369 1.00 0.19 N ATOM 357 CA SER B 27 0.282 -4.445 1.220 1.00 0.20 C ATOM 358 C SER B 27 1.564 -5.202 0.885 1.00 0.24 C ATOM 359 O SER B 27 2.534 -4.617 0.410 1.00 0.33 O ATOM 360 CB SER B 27 0.477 -3.599 2.485 1.00 0.24 C ATOM 361 OG SER B 27 0.563 -4.398 3.651 1.00 1.21 O ATOM 0 H SER B 27 -1.221 -5.419 2.316 1.00 0.19 H new ATOM 0 HA SER B 27 0.055 -3.776 0.390 1.00 0.20 H new ATOM 0 HB2 SER B 27 1.385 -3.003 2.386 1.00 0.24 H new ATOM 0 HB3 SER B 27 -0.354 -2.900 2.585 1.00 0.24 H new ATOM 0 HG SER B 27 0.566 -5.345 3.399 1.00 1.21 H new ATOM 367 N ARG B 28 1.578 -6.499 1.164 1.00 0.23 N ATOM 368 CA ARG B 28 2.701 -7.341 0.786 1.00 0.29 C ATOM 369 C ARG B 28 2.573 -7.821 -0.657 1.00 0.25 C ATOM 370 O ARG B 28 3.573 -8.030 -1.343 1.00 0.32 O ATOM 371 CB ARG B 28 2.804 -8.544 1.721 1.00 0.41 C ATOM 372 CG ARG B 28 3.252 -8.201 3.134 1.00 1.16 C ATOM 373 CD ARG B 28 3.333 -9.451 3.993 1.00 1.29 C ATOM 374 NE ARG B 28 4.208 -10.455 3.394 1.00 1.92 N ATOM 375 CZ ARG B 28 4.093 -11.764 3.597 1.00 2.37 C ATOM 376 NH1 ARG B 28 3.157 -12.236 4.413 1.00 2.25 N ATOM 377 NH2 ARG B 28 4.917 -12.601 2.982 1.00 3.35 N ATOM 0 H ARG B 28 0.826 -6.988 1.649 1.00 0.23 H new ATOM 0 HA ARG B 28 3.607 -6.741 0.870 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.833 -9.036 1.770 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.504 -9.262 1.294 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.226 -7.712 3.103 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.554 -7.493 3.580 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.703 -9.189 4.984 1.00 1.29 H new ATOM 0 HD3 ARG B 28 2.335 -9.869 4.125 1.00 1.29 H new ATOM 0 HE ARG B 28 4.956 -10.131 2.780 1.00 1.92 H new ATOM 0 HH11 ARG B 28 2.522 -11.593 4.887 1.00 2.25 H new ATOM 0 HH12 ARG B 28 3.073 -13.241 4.565 1.00 2.25 H new ATOM 0 HH21 ARG B 28 5.636 -12.240 2.355 1.00 3.35 H new ATOM 0 HH22 ARG B 28 4.832 -13.606 3.136 1.00 3.35 H new ATOM 391 N VAL B 29 1.341 -7.973 -1.120 1.00 0.21 N ATOM 392 CA VAL B 29 1.093 -8.534 -2.442 1.00 0.22 C ATOM 393 C VAL B 29 1.062 -7.441 -3.511 1.00 0.20 C ATOM 394 O VAL B 29 1.675 -7.581 -4.567 1.00 0.24 O ATOM 395 CB VAL B 29 -0.223 -9.343 -2.484 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.409 -10.006 -3.840 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.251 -10.388 -1.380 1.00 0.30 C ATOM 0 H VAL B 29 0.500 -7.717 -0.603 1.00 0.21 H new ATOM 0 HA VAL B 29 1.919 -9.212 -2.655 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.047 -8.648 -2.324 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.342 -10.569 -3.845 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.442 -9.242 -4.617 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.424 -10.682 -4.032 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.187 -10.945 -1.430 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.587 -11.074 -1.507 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.173 -9.895 -0.411 1.00 0.30 H new ATOM 407 N PHE B 30 0.369 -6.347 -3.227 1.00 0.18 N ATOM 408 CA PHE B 30 0.236 -5.254 -4.186 1.00 0.21 C ATOM 409 C PHE B 30 0.797 -3.976 -3.584 1.00 0.18 C ATOM 410 O PHE B 30 0.157 -2.927 -3.626 1.00 0.21 O ATOM 411 CB PHE B 30 -1.234 -5.034 -4.568 1.00 0.25 C ATOM 412 CG PHE B 30 -1.943 -6.270 -5.045 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.675 -6.814 -6.293 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.893 -6.883 -4.243 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.338 -7.945 -6.724 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.557 -8.013 -4.670 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.279 -8.546 -5.912 1.00 0.53 C ATOM 0 H PHE B 30 -0.111 -6.191 -2.341 1.00 0.18 H new ATOM 0 HA PHE B 30 0.793 -5.518 -5.085 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.766 -4.636 -3.704 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.284 -4.276 -5.350 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.941 -6.348 -6.933 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.116 -6.470 -3.270 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.121 -8.360 -7.697 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.294 -8.480 -4.033 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.797 -9.432 -6.248 1.00 0.53 H new ATOM 427 N HIS B 31 1.999 -4.078 -3.035 1.00 0.18 N ATOM 428 CA HIS B 31 2.612 -2.991 -2.276 1.00 0.19 C ATOM 429 C HIS B 31 2.579 -1.670 -3.035 1.00 0.22 C ATOM 430 O HIS B 31 2.104 -0.668 -2.514 1.00 0.25 O ATOM 431 CB HIS B 31 4.054 -3.360 -1.918 1.00 0.23 C ATOM 432 CG HIS B 31 4.731 -2.385 -0.998 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.325 -2.141 0.293 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.826 -1.611 -1.198 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.167 -1.242 0.828 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.099 -0.889 -0.038 1.00 0.32 N ATOM 0 H HIS B 31 2.578 -4.915 -3.102 1.00 0.18 H new ATOM 0 HA HIS B 31 2.030 -2.853 -1.365 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.060 -4.345 -1.452 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.635 -3.439 -2.837 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.526 -2.567 0.761 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.397 -1.562 -2.113 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.092 -0.858 1.835 1.00 0.31 H new ATOM 444 N GLU B 32 3.019 -1.687 -4.283 1.00 0.27 N ATOM 445 CA GLU B 32 3.150 -0.458 -5.058 1.00 0.34 C ATOM 446 C GLU B 32 1.786 0.159 -5.349 1.00 0.35 C ATOM 447 O GLU B 32 1.625 1.380 -5.309 1.00 0.41 O ATOM 448 CB GLU B 32 3.896 -0.716 -6.365 1.00 0.42 C ATOM 449 CG GLU B 32 5.342 -1.155 -6.178 1.00 0.77 C ATOM 450 CD GLU B 32 6.116 -1.167 -7.478 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.696 -0.121 -7.844 1.00 1.50 O ATOM 452 OE2 GLU B 32 6.141 -2.223 -8.145 1.00 2.31 O ATOM 0 H GLU B 32 3.291 -2.534 -4.782 1.00 0.27 H new ATOM 0 HA GLU B 32 3.726 0.247 -4.459 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.365 -1.483 -6.929 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.878 0.193 -6.967 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.833 -0.485 -5.472 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.362 -2.152 -5.738 1.00 0.77 H new ATOM 459 N ASP B 33 0.807 -0.690 -5.627 1.00 0.32 N ATOM 460 CA ASP B 33 -0.550 -0.231 -5.912 1.00 0.36 C ATOM 461 C ASP B 33 -1.217 0.270 -4.643 1.00 0.33 C ATOM 462 O ASP B 33 -2.082 1.139 -4.685 1.00 0.39 O ATOM 463 CB ASP B 33 -1.396 -1.358 -6.510 1.00 0.38 C ATOM 464 CG ASP B 33 -1.006 -1.717 -7.926 1.00 1.02 C ATOM 465 OD1 ASP B 33 -0.085 -2.547 -8.104 1.00 1.51 O ATOM 466 OD2 ASP B 33 -1.600 -1.163 -8.870 1.00 1.80 O ATOM 0 H ASP B 33 0.925 -1.703 -5.662 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.479 0.582 -6.634 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.305 -2.243 -5.881 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.445 -1.062 -6.494 1.00 0.38 H new ATOM 471 N CYS B 34 -0.791 -0.275 -3.515 1.00 0.27 N ATOM 472 CA CYS B 34 -1.390 0.044 -2.227 1.00 0.30 C ATOM 473 C CYS B 34 -0.921 1.395 -1.694 1.00 0.44 C ATOM 474 O CYS B 34 -1.324 1.822 -0.609 1.00 0.65 O ATOM 475 CB CYS B 34 -1.081 -1.067 -1.228 1.00 0.33 C ATOM 476 SG CYS B 34 -2.124 -2.545 -1.440 1.00 1.14 S ATOM 0 H CYS B 34 -0.025 -0.947 -3.465 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.469 0.117 -2.367 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -0.034 -1.353 -1.328 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.211 -0.682 -0.217 1.00 0.33 H new ATOM 481 N HIS B 35 -0.063 2.060 -2.455 1.00 0.39 N ATOM 482 CA HIS B 35 0.356 3.418 -2.130 1.00 0.50 C ATOM 483 C HIS B 35 -0.409 4.424 -2.981 1.00 0.65 C ATOM 484 O HIS B 35 -0.264 5.637 -2.817 1.00 0.78 O ATOM 485 CB HIS B 35 1.863 3.585 -2.341 1.00 0.43 C ATOM 486 CG HIS B 35 2.678 2.897 -1.290 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.048 3.478 -0.099 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.122 1.619 -1.236 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.695 2.554 0.624 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.762 1.399 -0.023 1.00 0.32 N ATOM 0 H HIS B 35 0.358 1.681 -3.303 1.00 0.39 H new ATOM 0 HA HIS B 35 0.133 3.603 -1.079 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.134 3.190 -3.320 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.109 4.647 -2.347 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.863 4.441 0.183 1.00 0.37 H new ATOM 0 HD2 HIS B 35 2.998 0.883 -2.017 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.108 2.728 1.607 1.00 0.35 H new ATOM 498 N ILE B 36 -1.230 3.906 -3.884 1.00 0.84 N ATOM 499 CA ILE B 36 -1.990 4.730 -4.811 1.00 1.05 C ATOM 500 C ILE B 36 -3.486 4.470 -4.632 1.00 1.43 C ATOM 501 O ILE B 36 -3.904 3.319 -4.513 1.00 1.74 O ATOM 502 CB ILE B 36 -1.589 4.409 -6.271 1.00 1.38 C ATOM 503 CG1 ILE B 36 -0.068 4.498 -6.437 1.00 1.29 C ATOM 504 CG2 ILE B 36 -2.287 5.346 -7.247 1.00 1.85 C ATOM 505 CD1 ILE B 36 0.428 4.072 -7.806 1.00 1.59 C ATOM 0 H ILE B 36 -1.387 2.904 -3.994 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.772 5.777 -4.601 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.907 3.391 -6.495 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.248 5.524 -6.250 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.407 3.875 -5.679 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -1.988 5.099 -8.266 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.367 5.235 -7.149 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -2.007 6.376 -7.026 1.00 1.85 H new ATOM 0 HD11 ILE B 36 1.513 4.163 -7.844 1.00 1.59 H new ATOM 0 HD12 ILE B 36 0.144 3.036 -7.990 1.00 1.59 H new ATOM 0 HD13 ILE B 36 -0.017 4.711 -8.569 1.00 1.59 H new ATOM 517 N PRO B 37 -4.326 5.519 -4.609 1.00 1.52 N ATOM 518 CA PRO B 37 -3.909 6.918 -4.709 1.00 1.26 C ATOM 519 C PRO B 37 -3.550 7.516 -3.347 1.00 1.31 C ATOM 520 O PRO B 37 -4.237 7.263 -2.354 1.00 1.67 O ATOM 521 CB PRO B 37 -5.160 7.621 -5.278 1.00 1.57 C ATOM 522 CG PRO B 37 -6.228 6.569 -5.372 1.00 1.96 C ATOM 523 CD PRO B 37 -5.778 5.423 -4.511 1.00 2.02 C ATOM 0 HA PRO B 37 -3.015 7.032 -5.322 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -5.475 8.438 -4.630 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.952 8.053 -6.257 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -7.187 6.958 -5.029 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.365 6.247 -6.404 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -6.125 5.525 -3.483 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -6.149 4.466 -4.879 1.00 2.02 H new ATOM 531 N PRO B 38 -2.461 8.306 -3.286 1.00 1.27 N ATOM 532 CA PRO B 38 -2.040 8.998 -2.057 1.00 1.71 C ATOM 533 C PRO B 38 -3.115 9.950 -1.536 1.00 1.99 C ATOM 534 O PRO B 38 -4.017 10.348 -2.276 1.00 1.85 O ATOM 535 CB PRO B 38 -0.800 9.791 -2.486 1.00 1.88 C ATOM 536 CG PRO B 38 -0.313 9.107 -3.718 1.00 1.65 C ATOM 537 CD PRO B 38 -1.543 8.579 -4.407 1.00 1.19 C ATOM 0 HA PRO B 38 -1.850 8.295 -1.246 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -1.047 10.834 -2.685 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -0.039 9.787 -1.705 1.00 1.88 H new ATOM 0 HG2 PRO B 38 0.229 9.800 -4.362 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.374 8.298 -3.470 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.960 9.308 -5.102 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -1.328 7.678 -4.981 1.00 1.19 H new ATOM 545 N VAL B 39 -3.008 10.312 -0.259 1.00 2.53 N ATOM 546 CA VAL B 39 -3.993 11.173 0.387 1.00 2.92 C ATOM 547 C VAL B 39 -3.982 12.577 -0.212 1.00 2.94 C ATOM 548 O VAL B 39 -3.192 13.438 0.187 1.00 3.39 O ATOM 549 CB VAL B 39 -3.760 11.268 1.913 1.00 3.68 C ATOM 550 CG1 VAL B 39 -4.762 12.210 2.558 1.00 4.52 C ATOM 551 CG2 VAL B 39 -3.846 9.897 2.562 1.00 3.96 C ATOM 0 H VAL B 39 -2.244 10.020 0.350 1.00 2.53 H new ATOM 0 HA VAL B 39 -4.967 10.716 0.210 1.00 2.92 H new ATOM 0 HB VAL B 39 -2.757 11.666 2.069 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -4.577 12.259 3.631 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -4.657 13.205 2.126 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -5.773 11.843 2.381 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -3.679 9.991 3.635 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -4.834 9.472 2.385 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -3.087 9.243 2.132 1.00 3.96 H new ATOM 561 N GLU B 40 -4.843 12.787 -1.193 1.00 2.65 N ATOM 562 CA GLU B 40 -5.033 14.103 -1.778 1.00 2.74 C ATOM 563 C GLU B 40 -6.474 14.549 -1.566 1.00 3.10 C ATOM 564 O GLU B 40 -6.745 15.731 -1.344 1.00 3.45 O ATOM 565 CB GLU B 40 -4.693 14.087 -3.272 1.00 2.44 C ATOM 566 CG GLU B 40 -3.320 13.510 -3.582 1.00 2.64 C ATOM 567 CD GLU B 40 -3.002 13.524 -5.061 1.00 2.87 C ATOM 568 OE1 GLU B 40 -3.735 12.879 -5.838 1.00 3.47 O ATOM 569 OE2 GLU B 40 -2.024 14.188 -5.458 1.00 2.98 O ATOM 0 H GLU B 40 -5.425 12.057 -1.603 1.00 2.65 H new ATOM 0 HA GLU B 40 -4.362 14.808 -1.288 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -5.449 13.507 -3.801 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -4.745 15.105 -3.658 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -2.561 14.080 -3.046 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -3.269 12.486 -3.213 1.00 2.64 H new ATOM 576 N ALA B 41 -7.393 13.590 -1.631 1.00 3.25 N ATOM 577 CA ALA B 41 -8.803 13.854 -1.395 1.00 3.66 C ATOM 578 C ALA B 41 -9.555 12.563 -1.084 1.00 3.50 C ATOM 579 O ALA B 41 -9.593 11.645 -1.904 1.00 3.77 O ATOM 580 CB ALA B 41 -9.425 14.542 -2.598 1.00 4.09 C ATOM 0 H ALA B 41 -7.181 12.616 -1.847 1.00 3.25 H new ATOM 0 HA ALA B 41 -8.881 14.515 -0.532 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -10.481 14.732 -2.403 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -8.914 15.487 -2.781 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -9.327 13.901 -3.474 1.00 4.09 H new ATOM 586 N GLU B 42 -10.133 12.508 0.113 1.00 3.29 N ATOM 587 CA GLU B 42 -10.982 11.395 0.544 1.00 3.23 C ATOM 588 C GLU B 42 -10.269 10.044 0.423 1.00 2.80 C ATOM 589 O GLU B 42 -10.722 9.142 -0.287 1.00 3.07 O ATOM 590 CB GLU B 42 -12.289 11.397 -0.250 1.00 3.77 C ATOM 591 CG GLU B 42 -13.044 12.712 -0.141 1.00 4.31 C ATOM 592 CD GLU B 42 -14.378 12.695 -0.853 1.00 4.93 C ATOM 593 OE1 GLU B 42 -14.407 12.935 -2.081 1.00 5.32 O ATOM 594 OE2 GLU B 42 -15.406 12.422 -0.198 1.00 5.23 O ATOM 0 H GLU B 42 -10.026 13.238 0.818 1.00 3.29 H new ATOM 0 HA GLU B 42 -11.207 11.538 1.601 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -12.072 11.194 -1.299 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -12.926 10.587 0.106 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -13.204 12.945 0.912 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -12.429 13.512 -0.554 1.00 4.31 H new ATOM 601 N ARG B 43 -9.146 9.919 1.116 1.00 2.49 N ATOM 602 CA ARG B 43 -8.411 8.662 1.181 1.00 2.34 C ATOM 603 C ARG B 43 -8.355 8.166 2.619 1.00 2.04 C ATOM 604 O ARG B 43 -8.039 8.928 3.534 1.00 2.30 O ATOM 605 CB ARG B 43 -6.992 8.832 0.631 1.00 2.80 C ATOM 606 CG ARG B 43 -6.929 9.103 -0.867 1.00 3.35 C ATOM 607 CD ARG B 43 -7.332 7.886 -1.689 1.00 4.31 C ATOM 608 NE ARG B 43 -8.765 7.600 -1.602 1.00 4.98 N ATOM 609 CZ ARG B 43 -9.324 6.453 -1.980 1.00 5.90 C ATOM 610 NH1 ARG B 43 -8.571 5.460 -2.439 1.00 6.19 N ATOM 611 NH2 ARG B 43 -10.638 6.297 -1.885 1.00 6.74 N ATOM 0 H ARG B 43 -8.720 10.680 1.646 1.00 2.49 H new ATOM 0 HA ARG B 43 -8.932 7.927 0.567 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -6.507 9.654 1.158 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -6.420 7.931 0.850 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -7.586 9.938 -1.111 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -5.917 9.403 -1.138 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -7.060 8.050 -2.732 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -6.770 7.017 -1.346 1.00 4.31 H new ATOM 0 HE ARG B 43 -9.375 8.327 -1.227 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -7.559 5.575 -2.503 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -9.004 4.583 -2.727 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -11.217 7.055 -1.523 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -11.070 5.419 -2.174 1.00 6.74 H new ATOM 625 N THR B 44 -8.662 6.893 2.822 1.00 1.74 N ATOM 626 CA THR B 44 -8.726 6.336 4.161 1.00 1.49 C ATOM 627 C THR B 44 -7.735 5.183 4.335 1.00 1.26 C ATOM 628 O THR B 44 -7.969 4.076 3.850 1.00 1.13 O ATOM 629 CB THR B 44 -10.151 5.840 4.483 1.00 1.47 C ATOM 630 OG1 THR B 44 -10.564 4.865 3.515 1.00 1.56 O ATOM 631 CG2 THR B 44 -11.137 6.999 4.484 1.00 1.71 C ATOM 0 H THR B 44 -8.870 6.229 2.076 1.00 1.74 H new ATOM 0 HA THR B 44 -8.458 7.134 4.854 1.00 1.49 H new ATOM 0 HB THR B 44 -10.137 5.387 5.474 1.00 1.47 H new ATOM 0 HG1 THR B 44 -9.793 4.323 3.247 1.00 1.56 H new ATOM 0 HG21 THR B 44 -12.136 6.627 4.713 1.00 1.71 H new ATOM 0 HG22 THR B 44 -10.840 7.729 5.237 1.00 1.71 H new ATOM 0 HG23 THR B 44 -11.143 7.473 3.502 1.00 1.71 H new ATOM 639 N PRO B 45 -6.608 5.429 5.018 1.00 1.32 N ATOM 640 CA PRO B 45 -5.588 4.398 5.257 1.00 1.21 C ATOM 641 C PRO B 45 -6.089 3.264 6.155 1.00 1.05 C ATOM 642 O PRO B 45 -5.526 2.167 6.156 1.00 1.03 O ATOM 643 CB PRO B 45 -4.443 5.160 5.942 1.00 1.51 C ATOM 644 CG PRO B 45 -4.723 6.606 5.698 1.00 1.74 C ATOM 645 CD PRO B 45 -6.217 6.727 5.588 1.00 1.61 C ATOM 0 HA PRO B 45 -5.293 3.910 4.328 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -4.410 4.942 7.009 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -3.477 4.872 5.527 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -4.341 7.220 6.513 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -4.236 6.949 4.785 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -6.681 6.899 6.559 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -6.509 7.556 4.944 1.00 1.61 H new ATOM 653 N TRP B 46 -7.158 3.520 6.903 1.00 1.03 N ATOM 654 CA TRP B 46 -7.714 2.517 7.812 1.00 1.02 C ATOM 655 C TRP B 46 -8.791 1.680 7.118 1.00 0.92 C ATOM 656 O TRP B 46 -9.666 1.099 7.762 1.00 1.16 O ATOM 657 CB TRP B 46 -8.274 3.179 9.080 1.00 1.17 C ATOM 658 CG TRP B 46 -9.316 4.227 8.817 1.00 1.26 C ATOM 659 CD1 TRP B 46 -10.666 4.039 8.750 1.00 1.50 C ATOM 660 CD2 TRP B 46 -9.095 5.625 8.592 1.00 1.48 C ATOM 661 NE1 TRP B 46 -11.296 5.232 8.500 1.00 1.88 N ATOM 662 CE2 TRP B 46 -10.355 6.220 8.397 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.955 6.431 8.535 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -10.505 7.581 8.152 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -8.106 7.781 8.288 1.00 1.96 C ATOM 666 CH2 TRP B 46 -9.371 8.344 8.101 1.00 2.19 C ATOM 0 H TRP B 46 -7.657 4.410 6.900 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.905 1.848 8.105 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.703 2.408 9.720 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -7.451 3.631 9.634 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -11.166 3.090 8.875 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -12.303 5.361 8.406 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.973 6.006 8.682 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -11.481 8.019 8.007 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -7.231 8.413 8.238 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -9.455 9.404 7.912 1.00 2.19 H new ATOM 677 N ASN B 47 -8.719 1.628 5.800 1.00 0.78 N ATOM 678 CA ASN B 47 -9.604 0.792 5.002 1.00 0.85 C ATOM 679 C ASN B 47 -8.808 0.211 3.849 1.00 0.71 C ATOM 680 O ASN B 47 -8.065 0.935 3.186 1.00 0.73 O ATOM 681 CB ASN B 47 -10.802 1.594 4.473 1.00 1.10 C ATOM 682 CG ASN B 47 -11.713 0.761 3.575 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.589 0.790 2.350 1.00 1.79 O ATOM 684 ND2 ASN B 47 -12.622 0.000 4.174 1.00 2.31 N ATOM 0 H ASN B 47 -8.046 2.163 5.251 1.00 0.78 H new ATOM 0 HA ASN B 47 -10.000 -0.009 5.627 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -11.379 1.977 5.315 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -10.439 2.458 3.916 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -13.245 -0.585 3.617 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -12.697 0.000 5.191 1.00 2.31 H new ATOM 691 N CYS B 48 -8.937 -1.085 3.612 1.00 0.60 N ATOM 692 CA CYS B 48 -8.136 -1.719 2.588 1.00 0.48 C ATOM 693 C CYS B 48 -8.872 -1.672 1.253 1.00 0.49 C ATOM 694 O CYS B 48 -9.972 -2.213 1.117 1.00 0.54 O ATOM 695 CB CYS B 48 -7.811 -3.170 2.982 1.00 0.43 C ATOM 696 SG CYS B 48 -6.598 -3.963 1.900 1.00 0.35 S ATOM 0 H CYS B 48 -9.578 -1.705 4.107 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.195 -1.178 2.487 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.436 -3.184 4.005 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.731 -3.755 2.972 1.00 0.43 H new ATOM 0 HG CYS B 48 -6.875 -5.229 1.792 1.00 0.35 H new ATOM 701 N ILE B 49 -8.244 -1.051 0.259 1.00 0.48 N ATOM 702 CA ILE B 49 -8.873 -0.879 -1.045 1.00 0.53 C ATOM 703 C ILE B 49 -8.840 -2.165 -1.859 1.00 0.46 C ATOM 704 O ILE B 49 -9.729 -2.413 -2.665 1.00 0.51 O ATOM 705 CB ILE B 49 -8.245 0.275 -1.869 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.715 0.177 -1.896 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.685 1.626 -1.316 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.058 1.175 -2.831 1.00 0.68 C ATOM 0 H ILE B 49 -7.305 -0.660 0.331 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.910 -0.615 -0.838 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.601 0.184 -2.895 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.332 0.330 -0.887 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.429 -0.831 -2.196 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.235 2.425 -1.906 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.771 1.704 -1.368 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.364 1.716 -0.278 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.976 1.047 -2.798 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.412 1.008 -3.848 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.313 2.188 -2.520 1.00 0.68 H new ATOM 720 N PHE B 50 -7.830 -2.993 -1.635 1.00 0.40 N ATOM 721 CA PHE B 50 -7.712 -4.240 -2.379 1.00 0.44 C ATOM 722 C PHE B 50 -8.627 -5.316 -1.809 1.00 0.49 C ATOM 723 O PHE B 50 -9.123 -6.169 -2.541 1.00 0.65 O ATOM 724 CB PHE B 50 -6.261 -4.712 -2.481 1.00 0.48 C ATOM 725 CG PHE B 50 -5.569 -4.104 -3.666 1.00 0.42 C ATOM 726 CD1 PHE B 50 -4.969 -2.860 -3.579 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.551 -4.767 -4.883 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.362 -2.290 -4.680 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.949 -4.201 -5.989 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.352 -2.961 -5.888 1.00 0.67 C ATOM 0 H PHE B 50 -7.089 -2.828 -0.954 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.045 -4.042 -3.398 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.726 -4.446 -1.569 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.235 -5.799 -2.561 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -4.976 -2.329 -2.639 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -6.014 -5.739 -4.967 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.895 -1.320 -4.597 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.945 -4.728 -6.932 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.878 -2.516 -6.751 1.00 0.67 H new ATOM 740 N CYS B 51 -8.861 -5.273 -0.500 1.00 0.43 N ATOM 741 CA CYS B 51 -9.798 -6.205 0.122 1.00 0.54 C ATOM 742 C CYS B 51 -11.208 -5.990 -0.418 1.00 0.72 C ATOM 743 O CYS B 51 -11.924 -6.946 -0.705 1.00 0.99 O ATOM 744 CB CYS B 51 -9.797 -6.071 1.649 1.00 0.44 C ATOM 745 SG CYS B 51 -8.582 -7.115 2.486 1.00 0.48 S ATOM 0 H CYS B 51 -8.422 -4.613 0.143 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.469 -7.213 -0.130 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.606 -5.030 1.911 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -10.790 -6.317 2.024 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.510 -7.203 1.757 1.00 0.48 H new ATOM 750 N ARG B 52 -11.595 -4.731 -0.592 1.00 0.70 N ATOM 751 CA ARG B 52 -12.918 -4.409 -1.108 1.00 0.95 C ATOM 752 C ARG B 52 -12.984 -4.607 -2.624 1.00 1.06 C ATOM 753 O ARG B 52 -13.994 -4.309 -3.260 1.00 1.24 O ATOM 754 CB ARG B 52 -13.304 -2.975 -0.728 1.00 1.08 C ATOM 755 CG ARG B 52 -12.424 -1.912 -1.358 1.00 1.39 C ATOM 756 CD ARG B 52 -12.650 -0.549 -0.723 1.00 1.65 C ATOM 757 NE ARG B 52 -14.032 -0.098 -0.865 1.00 2.26 N ATOM 758 CZ ARG B 52 -14.580 0.857 -0.115 1.00 2.98 C ATOM 759 NH1 ARG B 52 -13.875 1.436 0.850 1.00 3.10 N ATOM 760 NH2 ARG B 52 -15.838 1.226 -0.322 1.00 4.00 N ATOM 0 H ARG B 52 -11.013 -3.920 -0.384 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.635 -5.093 -0.654 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -14.338 -2.798 -1.023 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -13.260 -2.873 0.356 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -11.377 -2.195 -1.250 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.630 -1.855 -2.427 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -12.391 -0.595 0.335 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -11.982 0.180 -1.183 1.00 1.65 H new ATOM 0 HE ARG B 52 -14.611 -0.540 -1.579 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -12.911 1.150 1.019 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -14.298 2.167 1.422 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -16.387 0.778 -1.056 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -16.256 1.957 0.253 1.00 4.00 H new ATOM 774 N MET B 53 -11.902 -5.128 -3.194 1.00 1.05 N ATOM 775 CA MET B 53 -11.863 -5.462 -4.611 1.00 1.25 C ATOM 776 C MET B 53 -12.120 -6.952 -4.795 1.00 1.89 C ATOM 777 O MET B 53 -12.261 -7.442 -5.918 1.00 2.26 O ATOM 778 CB MET B 53 -10.521 -5.069 -5.236 1.00 1.60 C ATOM 779 CG MET B 53 -10.354 -3.568 -5.421 1.00 2.25 C ATOM 780 SD MET B 53 -8.708 -3.108 -6.007 1.00 3.15 S ATOM 781 CE MET B 53 -8.648 -3.954 -7.585 1.00 3.89 C ATOM 0 H MET B 53 -11.037 -5.328 -2.692 1.00 1.05 H new ATOM 0 HA MET B 53 -12.644 -4.897 -5.120 1.00 1.25 H new ATOM 0 HB2 MET B 53 -9.713 -5.442 -4.606 1.00 1.60 H new ATOM 0 HB3 MET B 53 -10.423 -5.560 -6.204 1.00 1.60 H new ATOM 0 HG2 MET B 53 -11.100 -3.210 -6.131 1.00 2.25 H new ATOM 0 HG3 MET B 53 -10.549 -3.067 -4.473 1.00 2.25 H new ATOM 0 HE1 MET B 53 -7.823 -3.560 -8.178 1.00 3.89 H new ATOM 0 HE2 MET B 53 -8.499 -5.021 -7.420 1.00 3.89 H new ATOM 0 HE3 MET B 53 -9.586 -3.796 -8.118 1.00 3.89 H new