USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 418 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: A 39 ASN : amide:sc= -0.749 K(o=-1.4,f=-3.4!) USER MOD Set 1.2: A 42 THR OG1 : rot 76:sc= -0.62 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot -77:sc= 0.0131 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0955 USER MOD Single : A 13 ASN : amide:sc= -1.06 K(o=-1.1,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0.02) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -3.35! C(o=-3.4!,f=-7.1!) USER MOD Single : A 32 SER OG : rot -99:sc= 1.09 USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -16:sc= 0.942 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= -0.0202 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HE2:sc= 0.0727! C(o=0.073!,f=-4.7!) USER MOD Single : A 53 ASN : amide:sc= -0.319 X(o=-0.32,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 159:sc= 1.29 (180deg=1.06) USER MOD Single : A 59 ASN : amide:sc= -0.03 K(o=-0.03,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 8 -3.703 -6.844 12.743 1.00 0.00 N ATOM 112 CA LYS A 8 -4.418 -5.829 11.931 1.00 0.00 C ATOM 113 C LYS A 8 -4.724 -6.409 10.553 1.00 0.00 C ATOM 114 O LYS A 8 -5.888 -6.685 10.231 1.00 0.00 O ATOM 115 CB LYS A 8 -3.646 -4.479 11.795 1.00 0.00 C ATOM 116 CG LYS A 8 -3.244 -3.750 13.099 1.00 0.00 C ATOM 117 CD LYS A 8 -4.374 -2.955 13.778 1.00 0.00 C ATOM 118 CE LYS A 8 -5.443 -3.817 14.427 1.00 0.00 C ATOM 119 NZ LYS A 8 -6.455 -2.995 15.116 1.00 0.00 N ATOM 0 HA LYS A 8 -5.342 -5.591 12.458 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.738 -4.667 11.222 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.260 -3.799 11.205 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.864 -4.487 13.806 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.423 -3.068 12.877 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.939 -2.304 14.536 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.845 -2.310 13.036 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.927 -4.431 13.668 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.979 -4.498 15.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.170 -3.615 15.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.996 -2.427 15.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.914 -2.362 14.430 1.00 0.00 H new ATOM 133 N TYR A 9 -3.679 -6.643 9.799 1.00 0.00 N ATOM 134 CA TYR A 9 -3.687 -7.189 8.484 1.00 0.00 C ATOM 135 C TYR A 9 -2.234 -7.084 8.044 1.00 0.00 C ATOM 136 O TYR A 9 -1.373 -6.906 8.899 1.00 0.00 O ATOM 137 CB TYR A 9 -4.569 -6.377 7.544 1.00 0.00 C ATOM 138 CG TYR A 9 -5.264 -7.236 6.537 1.00 0.00 C ATOM 139 CD1 TYR A 9 -4.730 -8.457 6.191 1.00 0.00 C ATOM 140 CD2 TYR A 9 -6.460 -6.848 5.968 1.00 0.00 C ATOM 141 CE1 TYR A 9 -5.368 -9.288 5.303 1.00 0.00 C ATOM 142 CE2 TYR A 9 -7.112 -7.662 5.065 1.00 0.00 C ATOM 143 CZ TYR A 9 -6.561 -8.888 4.735 1.00 0.00 C ATOM 144 OH TYR A 9 -7.220 -9.731 3.858 1.00 0.00 O ATOM 0 H TYR A 9 -2.734 -6.438 10.123 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.080 -8.205 8.466 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -5.311 -5.831 8.126 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.960 -5.635 7.027 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.792 -8.767 6.626 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.891 -5.894 6.233 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -4.940 -10.247 5.051 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -8.044 -7.346 4.620 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.773 -9.711 2.986 1.00 0.00 H new ATOM 154 N ARG A 10 -1.928 -7.151 6.768 1.00 0.00 N ATOM 155 CA ARG A 10 -0.560 -7.038 6.398 1.00 0.00 C ATOM 156 C ARG A 10 -0.325 -5.679 5.788 1.00 0.00 C ATOM 157 O ARG A 10 -0.758 -5.378 4.671 1.00 0.00 O ATOM 158 CB ARG A 10 -0.106 -8.152 5.469 1.00 0.00 C ATOM 159 CG ARG A 10 1.360 -8.571 5.675 1.00 0.00 C ATOM 160 CD ARG A 10 2.360 -7.523 5.201 1.00 0.00 C ATOM 161 NE ARG A 10 2.667 -7.641 3.767 1.00 0.00 N ATOM 162 CZ ARG A 10 2.429 -6.724 2.828 1.00 0.00 C ATOM 163 NH1 ARG A 10 1.498 -5.796 3.013 1.00 0.00 N ATOM 164 NH2 ARG A 10 3.050 -6.804 1.658 1.00 0.00 N ATOM 0 H ARG A 10 -2.590 -7.279 6.003 1.00 0.00 H new ATOM 0 HA ARG A 10 0.045 -7.144 7.298 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.747 -9.021 5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.241 -7.829 4.437 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.528 -8.771 6.733 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.542 -9.504 5.142 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.962 -6.529 5.403 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.281 -7.620 5.775 1.00 0.00 H new ATOM 0 HE ARG A 10 3.105 -8.510 3.461 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.958 -5.780 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.322 -5.098 2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.706 -7.564 1.480 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.871 -6.105 0.937 1.00 0.00 H new ATOM 178 N THR A 11 0.341 -4.889 6.509 1.00 0.00 N ATOM 179 CA THR A 11 0.647 -3.532 6.138 1.00 0.00 C ATOM 180 C THR A 11 1.821 -3.442 5.146 1.00 0.00 C ATOM 181 O THR A 11 2.831 -4.139 5.290 1.00 0.00 O ATOM 182 CB THR A 11 0.902 -2.700 7.404 1.00 0.00 C ATOM 183 OG1 THR A 11 1.626 -3.513 8.354 1.00 0.00 O ATOM 184 CG2 THR A 11 -0.409 -2.238 8.022 1.00 0.00 C ATOM 0 H THR A 11 0.717 -5.155 7.419 1.00 0.00 H new ATOM 0 HA THR A 11 -0.214 -3.120 5.612 1.00 0.00 H new ATOM 0 HB THR A 11 1.483 -1.817 7.140 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.797 -2.993 9.167 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.202 -1.651 8.917 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.954 -1.625 7.304 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.011 -3.106 8.289 1.00 0.00 H new ATOM 192 N PRO A 12 1.661 -2.628 4.079 1.00 0.00 N ATOM 193 CA PRO A 12 2.686 -2.447 3.062 1.00 0.00 C ATOM 194 C PRO A 12 3.853 -1.615 3.569 1.00 0.00 C ATOM 195 O PRO A 12 3.702 -0.760 4.453 1.00 0.00 O ATOM 196 CB PRO A 12 1.957 -1.698 1.949 1.00 0.00 C ATOM 197 CG PRO A 12 0.907 -0.933 2.661 1.00 0.00 C ATOM 198 CD PRO A 12 0.468 -1.813 3.791 1.00 0.00 C ATOM 0 HA PRO A 12 3.117 -3.397 2.746 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.632 -1.038 1.404 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.526 -2.385 1.221 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.295 0.016 3.031 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.074 -0.700 1.998 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.163 -1.229 4.659 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.383 -2.433 3.509 1.00 0.00 H new ATOM 206 N ASN A 13 4.999 -1.861 3.017 1.00 0.00 N ATOM 207 CA ASN A 13 6.187 -1.144 3.398 1.00 0.00 C ATOM 208 C ASN A 13 6.526 -0.115 2.340 1.00 0.00 C ATOM 209 O ASN A 13 7.289 -0.391 1.399 1.00 0.00 O ATOM 210 CB ASN A 13 7.401 -2.073 3.608 1.00 0.00 C ATOM 211 CG ASN A 13 7.318 -3.109 4.772 1.00 0.00 C ATOM 212 OD1 ASN A 13 8.350 -3.436 5.355 1.00 0.00 O ATOM 213 ND2 ASN A 13 6.141 -3.674 5.101 1.00 0.00 N ATOM 0 H ASN A 13 5.143 -2.562 2.290 1.00 0.00 H new ATOM 0 HA ASN A 13 5.974 -0.659 4.351 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.571 -2.621 2.681 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.279 -1.448 3.775 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.102 -4.378 5.838 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.289 -3.398 4.613 1.00 0.00 H new ATOM 220 N CYS A 14 5.928 1.040 2.440 1.00 0.00 N ATOM 221 CA CYS A 14 6.246 2.110 1.542 1.00 0.00 C ATOM 222 C CYS A 14 7.426 2.878 2.107 1.00 0.00 C ATOM 223 O CYS A 14 7.268 3.842 2.855 1.00 0.00 O ATOM 224 CB CYS A 14 5.057 3.050 1.302 1.00 0.00 C ATOM 225 SG CYS A 14 5.456 4.441 0.185 1.00 0.00 S ATOM 0 H CYS A 14 5.217 1.262 3.136 1.00 0.00 H new ATOM 0 HA CYS A 14 6.498 1.682 0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.230 2.479 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.716 3.446 2.258 1.00 0.00 H new ATOM 230 N SER A 15 8.593 2.368 1.841 1.00 0.00 N ATOM 231 CA SER A 15 9.833 2.973 2.260 1.00 0.00 C ATOM 232 C SER A 15 10.635 3.272 1.002 1.00 0.00 C ATOM 233 O SER A 15 11.859 3.313 0.994 1.00 0.00 O ATOM 234 CB SER A 15 10.569 1.991 3.167 1.00 0.00 C ATOM 235 OG SER A 15 9.717 1.559 4.230 1.00 0.00 O ATOM 0 H SER A 15 8.717 1.502 1.316 1.00 0.00 H new ATOM 0 HA SER A 15 9.674 3.896 2.817 1.00 0.00 H new ATOM 0 HB2 SER A 15 10.902 1.130 2.587 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.461 2.464 3.577 1.00 0.00 H new ATOM 0 HG SER A 15 10.202 0.928 4.802 1.00 0.00 H new ATOM 241 N GLN A 16 9.893 3.511 -0.041 1.00 0.00 N ATOM 242 CA GLN A 16 10.363 3.771 -1.354 1.00 0.00 C ATOM 243 C GLN A 16 9.286 4.578 -2.010 1.00 0.00 C ATOM 244 O GLN A 16 8.419 5.103 -1.302 1.00 0.00 O ATOM 245 CB GLN A 16 10.630 2.445 -2.099 1.00 0.00 C ATOM 246 CG GLN A 16 9.379 1.489 -2.216 1.00 0.00 C ATOM 247 CD GLN A 16 9.712 0.168 -2.933 1.00 0.00 C ATOM 248 OE1 GLN A 16 9.629 0.095 -4.156 1.00 0.00 O ATOM 249 NE2 GLN A 16 10.047 -0.895 -2.204 1.00 0.00 N ATOM 0 H GLN A 16 8.875 3.528 0.017 1.00 0.00 H new ATOM 0 HA GLN A 16 11.309 4.313 -1.359 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.990 2.674 -3.102 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.431 1.912 -1.587 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.998 1.271 -1.218 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.583 2.002 -2.757 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.112 -0.818 -1.189 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.239 -1.787 -2.661 1.00 0.00 H new ATOM 258 N TYR A 17 9.359 4.705 -3.314 1.00 0.00 N ATOM 259 CA TYR A 17 8.382 5.473 -4.131 1.00 0.00 C ATOM 260 C TYR A 17 8.563 6.922 -3.854 1.00 0.00 C ATOM 261 O TYR A 17 7.673 7.742 -3.982 1.00 0.00 O ATOM 262 CB TYR A 17 6.940 5.026 -3.869 1.00 0.00 C ATOM 263 CG TYR A 17 6.737 3.609 -4.251 1.00 0.00 C ATOM 264 CD1 TYR A 17 7.274 3.154 -5.427 1.00 0.00 C ATOM 265 CD2 TYR A 17 6.040 2.725 -3.445 1.00 0.00 C ATOM 266 CE1 TYR A 17 7.129 1.863 -5.821 1.00 0.00 C ATOM 267 CE2 TYR A 17 5.877 1.411 -3.824 1.00 0.00 C ATOM 268 CZ TYR A 17 6.425 0.981 -5.024 1.00 0.00 C ATOM 269 OH TYR A 17 6.270 -0.327 -5.423 1.00 0.00 O ATOM 0 H TYR A 17 10.102 4.280 -3.869 1.00 0.00 H new ATOM 0 HA TYR A 17 8.571 5.279 -5.187 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.702 5.158 -2.813 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.253 5.658 -4.432 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.825 3.838 -6.055 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.621 3.069 -2.511 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.561 1.527 -6.752 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.330 0.724 -3.195 1.00 0.00 H new ATOM 0 HH TYR A 17 5.751 -0.815 -4.750 1.00 0.00 H new ATOM 279 N ARG A 18 9.775 7.223 -3.613 1.00 0.00 N ATOM 280 CA ARG A 18 10.184 8.499 -3.150 1.00 0.00 C ATOM 281 C ARG A 18 10.479 9.425 -4.317 1.00 0.00 C ATOM 282 O ARG A 18 11.633 9.705 -4.637 1.00 0.00 O ATOM 283 CB ARG A 18 11.402 8.331 -2.262 1.00 0.00 C ATOM 284 CG ARG A 18 11.582 9.419 -1.238 1.00 0.00 C ATOM 285 CD ARG A 18 10.469 9.390 -0.186 1.00 0.00 C ATOM 286 NE ARG A 18 9.371 10.314 -0.503 1.00 0.00 N ATOM 287 CZ ARG A 18 8.089 9.985 -0.750 1.00 0.00 C ATOM 288 NH1 ARG A 18 7.715 8.713 -0.891 1.00 0.00 N ATOM 289 NH2 ARG A 18 7.190 10.943 -0.879 1.00 0.00 N ATOM 0 H ARG A 18 10.546 6.567 -3.735 1.00 0.00 H new ATOM 0 HA ARG A 18 9.380 8.954 -2.572 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.331 7.373 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.292 8.290 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.549 9.303 -0.749 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.590 10.389 -1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.075 8.377 -0.106 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.887 9.647 0.787 1.00 0.00 H new ATOM 0 HE ARG A 18 9.604 11.306 -0.540 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.406 7.967 -0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.738 8.486 -1.078 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.470 11.920 -0.791 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.216 10.706 -1.066 1.00 0.00 H new ATOM 303 N LEU A 19 9.444 9.787 -5.016 1.00 0.00 N ATOM 304 CA LEU A 19 9.534 10.711 -6.095 1.00 0.00 C ATOM 305 C LEU A 19 9.000 12.054 -5.674 1.00 0.00 C ATOM 306 O LEU A 19 8.271 12.153 -4.673 1.00 0.00 O ATOM 307 CB LEU A 19 8.723 10.215 -7.294 1.00 0.00 C ATOM 308 CG LEU A 19 9.253 8.999 -8.024 1.00 0.00 C ATOM 309 CD1 LEU A 19 10.744 9.097 -8.336 1.00 0.00 C ATOM 310 CD2 LEU A 19 8.866 7.675 -7.378 1.00 0.00 C ATOM 0 H LEU A 19 8.500 9.440 -4.845 1.00 0.00 H new ATOM 0 HA LEU A 19 10.583 10.801 -6.376 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.713 9.991 -6.951 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.642 11.032 -8.011 1.00 0.00 H new ATOM 0 HG LEU A 19 8.742 9.002 -8.987 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.066 8.197 -8.859 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.928 9.968 -8.965 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.304 9.196 -7.406 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.282 6.852 -7.958 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.258 7.638 -6.362 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.780 7.587 -7.351 1.00 0.00 H new ATOM 322 N PRO A 20 9.343 13.121 -6.418 1.00 0.00 N ATOM 323 CA PRO A 20 8.773 14.451 -6.189 1.00 0.00 C ATOM 324 C PRO A 20 7.314 14.476 -6.626 1.00 0.00 C ATOM 325 O PRO A 20 6.567 15.403 -6.316 1.00 0.00 O ATOM 326 CB PRO A 20 9.601 15.366 -7.095 1.00 0.00 C ATOM 327 CG PRO A 20 10.137 14.473 -8.157 1.00 0.00 C ATOM 328 CD PRO A 20 10.347 13.131 -7.510 1.00 0.00 C ATOM 0 HA PRO A 20 8.801 14.748 -5.141 1.00 0.00 H new ATOM 0 HB2 PRO A 20 8.988 16.161 -7.520 1.00 0.00 H new ATOM 0 HB3 PRO A 20 10.406 15.847 -6.540 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.440 14.398 -8.991 1.00 0.00 H new ATOM 0 HG3 PRO A 20 11.073 14.863 -8.558 1.00 0.00 H new ATOM 0 HD2 PRO A 20 10.185 12.315 -8.214 1.00 0.00 H new ATOM 0 HD3 PRO A 20 11.361 13.023 -7.126 1.00 0.00 H new ATOM 336 N GLY A 21 6.939 13.443 -7.350 1.00 0.00 N ATOM 337 CA GLY A 21 5.616 13.272 -7.822 1.00 0.00 C ATOM 338 C GLY A 21 5.330 11.805 -7.955 1.00 0.00 C ATOM 339 O GLY A 21 5.718 11.027 -7.093 1.00 0.00 O ATOM 0 H GLY A 21 7.573 12.692 -7.623 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.908 13.733 -7.133 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.493 13.768 -8.785 1.00 0.00 H new ATOM 343 N CYS A 22 4.730 11.421 -9.034 1.00 0.00 N ATOM 344 CA CYS A 22 4.384 10.029 -9.270 1.00 0.00 C ATOM 345 C CYS A 22 4.401 9.739 -10.754 1.00 0.00 C ATOM 346 O CYS A 22 3.585 10.279 -11.502 1.00 0.00 O ATOM 347 CB CYS A 22 2.976 9.708 -8.717 1.00 0.00 C ATOM 348 SG CYS A 22 2.812 9.876 -6.917 1.00 0.00 S ATOM 0 H CYS A 22 4.459 12.053 -9.787 1.00 0.00 H new ATOM 0 HA CYS A 22 5.119 9.409 -8.757 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.253 10.367 -9.197 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.714 8.688 -8.999 1.00 0.00 H new ATOM 353 N PRO A 23 5.342 8.931 -11.213 1.00 0.00 N ATOM 354 CA PRO A 23 5.387 8.500 -12.583 1.00 0.00 C ATOM 355 C PRO A 23 4.720 7.118 -12.750 1.00 0.00 C ATOM 356 O PRO A 23 4.611 6.338 -11.788 1.00 0.00 O ATOM 357 CB PRO A 23 6.885 8.419 -12.821 1.00 0.00 C ATOM 358 CG PRO A 23 7.391 7.841 -11.547 1.00 0.00 C ATOM 359 CD PRO A 23 6.503 8.416 -10.456 1.00 0.00 C ATOM 0 HA PRO A 23 4.860 9.154 -13.277 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.125 7.786 -13.676 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.317 9.400 -13.020 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.338 6.752 -11.562 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.435 8.107 -11.383 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.209 7.656 -9.732 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.006 9.207 -9.900 1.00 0.00 H new ATOM 367 N ARG A 24 4.304 6.830 -13.969 1.00 0.00 N ATOM 368 CA ARG A 24 3.632 5.618 -14.356 1.00 0.00 C ATOM 369 C ARG A 24 2.287 5.473 -13.672 1.00 0.00 C ATOM 370 O ARG A 24 1.838 6.323 -12.895 1.00 0.00 O ATOM 371 CB ARG A 24 4.456 4.301 -14.136 1.00 0.00 C ATOM 372 CG ARG A 24 5.780 4.163 -14.886 1.00 0.00 C ATOM 373 CD ARG A 24 6.877 4.958 -14.225 1.00 0.00 C ATOM 374 NE ARG A 24 8.171 4.789 -14.877 1.00 0.00 N ATOM 375 CZ ARG A 24 9.358 4.882 -14.255 1.00 0.00 C ATOM 376 NH1 ARG A 24 9.422 5.051 -12.928 1.00 0.00 N ATOM 377 NH2 ARG A 24 10.473 4.781 -14.950 1.00 0.00 N ATOM 0 H ARG A 24 4.436 7.472 -14.751 1.00 0.00 H new ATOM 0 HA ARG A 24 3.501 5.734 -15.432 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.662 4.208 -13.070 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.823 3.458 -14.413 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.067 3.112 -14.929 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.653 4.501 -15.914 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.608 6.014 -14.231 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.959 4.656 -13.181 1.00 0.00 H new ATOM 0 HE ARG A 24 8.175 4.586 -15.877 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.564 5.110 -12.379 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.329 5.120 -12.466 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.434 4.633 -15.958 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.375 4.851 -14.480 1.00 0.00 H new ATOM 391 N HIS A 25 1.639 4.460 -14.065 1.00 0.00 N ATOM 392 CA HIS A 25 0.436 3.960 -13.442 1.00 0.00 C ATOM 393 C HIS A 25 0.488 2.463 -13.414 1.00 0.00 C ATOM 394 O HIS A 25 0.649 1.812 -14.457 1.00 0.00 O ATOM 395 CB HIS A 25 -0.866 4.456 -14.088 1.00 0.00 C ATOM 396 CG HIS A 25 -1.348 5.777 -13.558 1.00 0.00 C ATOM 397 ND1 HIS A 25 -2.146 5.890 -12.442 1.00 0.00 N ATOM 398 CD2 HIS A 25 -1.153 7.037 -13.998 1.00 0.00 C ATOM 399 CE1 HIS A 25 -2.422 7.150 -12.223 1.00 0.00 C ATOM 400 NE2 HIS A 25 -1.832 7.873 -13.150 1.00 0.00 N ATOM 0 H HIS A 25 1.927 3.908 -14.873 1.00 0.00 H new ATOM 0 HA HIS A 25 0.412 4.361 -12.429 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -0.716 4.541 -15.164 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -1.644 3.708 -13.933 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.570 7.332 -14.858 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.031 7.532 -11.417 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.873 8.889 -13.225 1.00 0.00 H new ATOM 409 N PHE A 26 0.411 1.939 -12.230 1.00 0.00 N ATOM 410 CA PHE A 26 0.479 0.534 -11.953 1.00 0.00 C ATOM 411 C PHE A 26 -0.101 0.327 -10.573 1.00 0.00 C ATOM 412 O PHE A 26 0.149 1.140 -9.676 1.00 0.00 O ATOM 413 CB PHE A 26 1.955 0.022 -12.033 1.00 0.00 C ATOM 414 CG PHE A 26 2.959 0.732 -11.120 1.00 0.00 C ATOM 415 CD1 PHE A 26 3.496 1.964 -11.472 1.00 0.00 C ATOM 416 CD2 PHE A 26 3.361 0.161 -9.922 1.00 0.00 C ATOM 417 CE1 PHE A 26 4.404 2.604 -10.651 1.00 0.00 C ATOM 418 CE2 PHE A 26 4.271 0.796 -9.099 1.00 0.00 C ATOM 419 CZ PHE A 26 4.792 2.019 -9.463 1.00 0.00 C ATOM 0 H PHE A 26 0.293 2.505 -11.389 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.086 -0.035 -12.691 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.964 -1.041 -11.793 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.298 0.119 -13.063 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.199 2.428 -12.401 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.956 -0.796 -9.627 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.810 3.562 -10.939 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.574 0.334 -8.171 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.502 2.518 -8.820 1.00 0.00 H new ATOM 429 N ASN A 27 -0.887 -0.710 -10.390 1.00 0.00 N ATOM 430 CA ASN A 27 -1.509 -0.949 -9.112 1.00 0.00 C ATOM 431 C ASN A 27 -1.357 -2.449 -8.707 1.00 0.00 C ATOM 432 O ASN A 27 -2.245 -3.267 -8.966 1.00 0.00 O ATOM 433 CB ASN A 27 -3.065 -0.463 -9.087 1.00 0.00 C ATOM 434 CG ASN A 27 -3.229 1.055 -9.069 1.00 0.00 C ATOM 435 OD1 ASN A 27 -2.418 1.786 -8.495 1.00 0.00 O ATOM 436 ND2 ASN A 27 -4.265 1.545 -9.708 1.00 0.00 N ATOM 0 H ASN A 27 -1.109 -1.398 -11.109 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.991 -0.344 -8.367 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.577 -0.865 -9.961 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.555 -0.884 -8.209 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.415 2.553 -9.739 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.920 0.917 -10.174 1.00 0.00 H new ATOM 443 N PRO A 28 -0.162 -2.816 -8.181 1.00 0.00 N ATOM 444 CA PRO A 28 0.137 -4.155 -7.610 1.00 0.00 C ATOM 445 C PRO A 28 -0.726 -4.638 -6.455 1.00 0.00 C ATOM 446 O PRO A 28 -1.177 -5.772 -6.465 1.00 0.00 O ATOM 447 CB PRO A 28 1.561 -4.038 -7.099 1.00 0.00 C ATOM 448 CG PRO A 28 2.177 -2.953 -7.905 1.00 0.00 C ATOM 449 CD PRO A 28 1.058 -2.015 -8.307 1.00 0.00 C ATOM 0 HA PRO A 28 -0.051 -4.885 -8.397 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.579 -3.798 -6.036 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.102 -4.976 -7.223 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.935 -2.425 -7.326 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.674 -3.360 -8.785 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.025 -1.138 -7.660 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.191 -1.654 -9.327 1.00 0.00 H new ATOM 457 N VAL A 29 -0.989 -3.804 -5.505 1.00 0.00 N ATOM 458 CA VAL A 29 -1.574 -4.261 -4.264 1.00 0.00 C ATOM 459 C VAL A 29 -3.036 -3.946 -4.153 1.00 0.00 C ATOM 460 O VAL A 29 -3.606 -3.189 -4.933 1.00 0.00 O ATOM 461 CB VAL A 29 -0.809 -3.743 -3.021 1.00 0.00 C ATOM 462 CG1 VAL A 29 0.638 -4.256 -3.034 1.00 0.00 C ATOM 463 CG2 VAL A 29 -0.859 -2.216 -2.910 1.00 0.00 C ATOM 0 H VAL A 29 -0.813 -2.800 -5.553 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.478 -5.346 -4.287 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.308 -4.137 -2.135 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.164 -3.884 -2.155 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.638 -5.346 -3.023 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.141 -3.903 -3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.310 -1.897 -2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.407 -1.772 -3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.896 -1.891 -2.830 1.00 0.00 H new ATOM 473 N CYS A 30 -3.626 -4.524 -3.189 1.00 0.00 N ATOM 474 CA CYS A 30 -5.017 -4.493 -3.018 1.00 0.00 C ATOM 475 C CYS A 30 -5.328 -3.802 -1.738 1.00 0.00 C ATOM 476 O CYS A 30 -4.691 -4.025 -0.763 1.00 0.00 O ATOM 477 CB CYS A 30 -5.494 -5.930 -3.034 1.00 0.00 C ATOM 478 SG CYS A 30 -4.946 -6.764 -4.577 1.00 0.00 S ATOM 0 H CYS A 30 -3.135 -5.053 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.526 -3.942 -3.809 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.102 -6.461 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.581 -5.961 -2.962 1.00 0.00 H new ATOM 483 N GLY A 31 -6.273 -2.968 -1.767 1.00 0.00 N ATOM 484 CA GLY A 31 -6.616 -2.148 -0.622 1.00 0.00 C ATOM 485 C GLY A 31 -7.698 -2.674 0.257 1.00 0.00 C ATOM 486 O GLY A 31 -8.724 -3.108 -0.232 1.00 0.00 O ATOM 0 H GLY A 31 -6.860 -2.808 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -5.719 -2.009 -0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.914 -1.163 -0.982 1.00 0.00 H new ATOM 490 N SER A 32 -7.482 -2.604 1.580 1.00 0.00 N ATOM 491 CA SER A 32 -8.515 -2.971 2.530 1.00 0.00 C ATOM 492 C SER A 32 -9.637 -1.926 2.465 1.00 0.00 C ATOM 493 O SER A 32 -10.801 -2.216 2.706 1.00 0.00 O ATOM 494 CB SER A 32 -7.930 -3.037 3.940 1.00 0.00 C ATOM 495 OG SER A 32 -7.218 -1.856 4.236 1.00 0.00 O ATOM 0 H SER A 32 -6.605 -2.298 2.002 1.00 0.00 H new ATOM 0 HA SER A 32 -8.916 -3.953 2.281 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.731 -3.177 4.666 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.268 -3.899 4.025 1.00 0.00 H new ATOM 0 HG SER A 32 -6.259 -2.010 4.103 1.00 0.00 H new ATOM 501 N ASP A 33 -9.244 -0.698 2.100 1.00 0.00 N ATOM 502 CA ASP A 33 -10.155 0.449 1.937 1.00 0.00 C ATOM 503 C ASP A 33 -10.857 0.447 0.578 1.00 0.00 C ATOM 504 O ASP A 33 -11.408 1.470 0.163 1.00 0.00 O ATOM 505 CB ASP A 33 -9.390 1.774 2.107 1.00 0.00 C ATOM 506 CG ASP A 33 -9.481 2.360 3.501 1.00 0.00 C ATOM 507 OD1 ASP A 33 -8.766 1.901 4.424 1.00 0.00 O ATOM 508 OD2 ASP A 33 -10.254 3.321 3.698 1.00 0.00 O ATOM 0 H ASP A 33 -8.269 -0.468 1.906 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.916 0.355 2.711 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.341 1.611 1.860 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.777 2.500 1.392 1.00 0.00 H new ATOM 513 N MET A 34 -10.838 -0.698 -0.102 1.00 0.00 N ATOM 514 CA MET A 34 -11.489 -0.878 -1.409 1.00 0.00 C ATOM 515 C MET A 34 -10.875 0.039 -2.463 1.00 0.00 C ATOM 516 O MET A 34 -11.488 1.017 -2.926 1.00 0.00 O ATOM 517 CB MET A 34 -13.026 -0.713 -1.324 1.00 0.00 C ATOM 518 CG MET A 34 -13.774 -0.962 -2.631 1.00 0.00 C ATOM 519 SD MET A 34 -15.559 -0.769 -2.450 1.00 0.00 S ATOM 520 CE MET A 34 -16.096 -1.042 -4.136 1.00 0.00 C ATOM 0 H MET A 34 -10.368 -1.537 0.237 1.00 0.00 H new ATOM 0 HA MET A 34 -11.306 -1.906 -1.722 1.00 0.00 H new ATOM 0 HB2 MET A 34 -13.409 -1.398 -0.567 1.00 0.00 H new ATOM 0 HB3 MET A 34 -13.250 0.297 -0.981 1.00 0.00 H new ATOM 0 HG2 MET A 34 -13.412 -0.270 -3.391 1.00 0.00 H new ATOM 0 HG3 MET A 34 -13.554 -1.969 -2.986 1.00 0.00 H new ATOM 0 HE1 MET A 34 -17.181 -0.956 -4.191 1.00 0.00 H new ATOM 0 HE2 MET A 34 -15.640 -0.297 -4.788 1.00 0.00 H new ATOM 0 HE3 MET A 34 -15.794 -2.039 -4.457 1.00 0.00 H new ATOM 530 N SER A 35 -9.631 -0.220 -2.754 1.00 0.00 N ATOM 531 CA SER A 35 -8.872 0.506 -3.742 1.00 0.00 C ATOM 532 C SER A 35 -7.684 -0.355 -4.139 1.00 0.00 C ATOM 533 O SER A 35 -6.852 -0.635 -3.320 1.00 0.00 O ATOM 534 CB SER A 35 -8.352 1.852 -3.163 1.00 0.00 C ATOM 535 OG SER A 35 -9.413 2.669 -2.660 1.00 0.00 O ATOM 0 H SER A 35 -9.099 -0.962 -2.299 1.00 0.00 H new ATOM 0 HA SER A 35 -9.507 0.726 -4.600 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.640 1.651 -2.363 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.814 2.396 -3.939 1.00 0.00 H new ATOM 0 HG SER A 35 -10.269 2.345 -3.010 1.00 0.00 H new ATOM 541 N THR A 36 -7.671 -0.844 -5.331 1.00 0.00 N ATOM 542 CA THR A 36 -6.531 -1.576 -5.845 1.00 0.00 C ATOM 543 C THR A 36 -5.459 -0.542 -6.265 1.00 0.00 C ATOM 544 O THR A 36 -5.714 0.304 -7.127 1.00 0.00 O ATOM 545 CB THR A 36 -6.984 -2.439 -7.034 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.148 -3.189 -6.624 1.00 0.00 O ATOM 547 CG2 THR A 36 -5.893 -3.412 -7.446 1.00 0.00 C ATOM 0 H THR A 36 -8.445 -0.755 -5.990 1.00 0.00 H new ATOM 0 HA THR A 36 -6.108 -2.243 -5.094 1.00 0.00 H new ATOM 0 HB THR A 36 -7.207 -1.793 -7.883 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.457 -3.747 -7.368 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.239 -4.011 -8.289 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.001 -2.857 -7.737 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.655 -4.068 -6.609 1.00 0.00 H new ATOM 555 N TYR A 37 -4.300 -0.593 -5.630 1.00 0.00 N ATOM 556 CA TYR A 37 -3.279 0.448 -5.754 1.00 0.00 C ATOM 557 C TYR A 37 -1.856 -0.061 -5.565 1.00 0.00 C ATOM 558 O TYR A 37 -1.652 -1.229 -5.606 1.00 0.00 O ATOM 559 CB TYR A 37 -3.552 1.621 -4.801 1.00 0.00 C ATOM 560 CG TYR A 37 -4.089 1.362 -3.457 1.00 0.00 C ATOM 561 CD1 TYR A 37 -3.947 0.167 -2.812 1.00 0.00 C ATOM 562 CD2 TYR A 37 -4.760 2.371 -2.836 1.00 0.00 C ATOM 563 CE1 TYR A 37 -4.470 -0.016 -1.575 1.00 0.00 C ATOM 564 CE2 TYR A 37 -5.291 2.216 -1.613 1.00 0.00 C ATOM 565 CZ TYR A 37 -5.155 1.019 -0.963 1.00 0.00 C ATOM 566 OH TYR A 37 -5.720 0.842 0.284 1.00 0.00 O ATOM 0 H TYR A 37 -4.034 -1.358 -5.010 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.352 0.798 -6.784 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.615 2.164 -4.677 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.246 2.294 -5.304 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.413 -0.640 -3.292 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.868 3.320 -3.340 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.353 -0.964 -1.070 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.823 3.031 -1.144 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.161 1.671 0.564 1.00 0.00 H new ATOM 576 N ALA A 38 -0.879 0.889 -5.508 1.00 0.00 N ATOM 577 CA ALA A 38 0.547 0.695 -5.051 1.00 0.00 C ATOM 578 C ALA A 38 1.462 1.694 -5.721 1.00 0.00 C ATOM 579 O ALA A 38 1.914 1.460 -6.828 1.00 0.00 O ATOM 580 CB ALA A 38 1.166 -0.709 -5.271 1.00 0.00 C ATOM 0 H ALA A 38 -1.061 1.853 -5.788 1.00 0.00 H new ATOM 0 HA ALA A 38 0.474 0.836 -3.973 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.191 -0.717 -4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.580 -1.454 -4.732 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.163 -0.945 -6.335 1.00 0.00 H new ATOM 586 N ASN A 39 1.680 2.813 -5.063 1.00 0.00 N ATOM 587 CA ASN A 39 2.630 3.853 -5.495 1.00 0.00 C ATOM 588 C ASN A 39 2.521 5.053 -4.593 1.00 0.00 C ATOM 589 O ASN A 39 1.726 5.046 -3.656 1.00 0.00 O ATOM 590 CB ASN A 39 2.535 4.285 -6.999 1.00 0.00 C ATOM 591 CG ASN A 39 1.226 4.945 -7.361 1.00 0.00 C ATOM 592 OD1 ASN A 39 1.064 6.134 -7.169 1.00 0.00 O ATOM 593 ND2 ASN A 39 0.285 4.198 -7.898 1.00 0.00 N ATOM 0 H ASN A 39 1.199 3.043 -4.193 1.00 0.00 H new ATOM 0 HA ASN A 39 3.613 3.389 -5.410 1.00 0.00 H new ATOM 0 HB2 ASN A 39 3.352 4.972 -7.223 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.675 3.407 -7.629 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.607 4.615 -8.164 1.00 0.00 H new ATOM 0 HD22 ASN A 39 0.448 3.202 -8.048 1.00 0.00 H new ATOM 600 N GLU A 40 3.294 6.078 -4.894 1.00 0.00 N ATOM 601 CA GLU A 40 3.384 7.296 -4.100 1.00 0.00 C ATOM 602 C GLU A 40 2.073 8.108 -4.097 1.00 0.00 C ATOM 603 O GLU A 40 1.816 8.885 -3.191 1.00 0.00 O ATOM 604 CB GLU A 40 4.592 8.129 -4.582 1.00 0.00 C ATOM 605 CG GLU A 40 4.772 9.520 -3.957 1.00 0.00 C ATOM 606 CD GLU A 40 4.859 9.555 -2.437 1.00 0.00 C ATOM 607 OE1 GLU A 40 5.186 8.549 -1.794 1.00 0.00 O ATOM 608 OE2 GLU A 40 4.650 10.651 -1.856 1.00 0.00 O ATOM 0 H GLU A 40 3.894 6.091 -5.719 1.00 0.00 H new ATOM 0 HA GLU A 40 3.542 7.016 -3.058 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.498 7.553 -4.393 1.00 0.00 H new ATOM 0 HB3 GLU A 40 4.511 8.251 -5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.679 9.967 -4.365 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.938 10.149 -4.269 1.00 0.00 H new ATOM 615 N CYS A 41 1.210 7.854 -5.043 1.00 0.00 N ATOM 616 CA CYS A 41 -0.008 8.628 -5.141 1.00 0.00 C ATOM 617 C CYS A 41 -1.179 7.766 -4.906 1.00 0.00 C ATOM 618 O CYS A 41 -2.285 8.249 -4.673 1.00 0.00 O ATOM 619 CB CYS A 41 -0.162 9.420 -6.438 1.00 0.00 C ATOM 620 SG CYS A 41 1.034 10.785 -6.653 1.00 0.00 S ATOM 0 H CYS A 41 1.320 7.128 -5.751 1.00 0.00 H new ATOM 0 HA CYS A 41 0.060 9.385 -4.359 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.063 8.734 -7.279 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.171 9.831 -6.478 1.00 0.00 H new ATOM 625 N THR A 42 -0.970 6.479 -4.976 1.00 0.00 N ATOM 626 CA THR A 42 -2.002 5.637 -4.605 1.00 0.00 C ATOM 627 C THR A 42 -1.865 5.269 -3.149 1.00 0.00 C ATOM 628 O THR A 42 -2.659 5.722 -2.339 1.00 0.00 O ATOM 629 CB THR A 42 -2.176 4.427 -5.477 1.00 0.00 C ATOM 630 OG1 THR A 42 -0.957 3.722 -5.577 1.00 0.00 O ATOM 631 CG2 THR A 42 -2.706 4.803 -6.851 1.00 0.00 C ATOM 0 H THR A 42 -0.108 6.028 -5.282 1.00 0.00 H new ATOM 0 HA THR A 42 -2.923 6.200 -4.754 1.00 0.00 H new ATOM 0 HB THR A 42 -2.917 3.776 -5.014 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.798 3.224 -4.748 1.00 0.00 H new ATOM 0 HG21 THR A 42 -2.820 3.903 -7.456 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.673 5.294 -6.746 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.005 5.481 -7.338 1.00 0.00 H new ATOM 639 N LEU A 43 -0.782 4.553 -2.756 1.00 0.00 N ATOM 640 CA LEU A 43 -0.745 4.208 -1.315 1.00 0.00 C ATOM 641 C LEU A 43 -0.117 5.183 -0.585 1.00 0.00 C ATOM 642 O LEU A 43 -0.601 5.562 0.309 1.00 0.00 O ATOM 643 CB LEU A 43 -0.054 2.968 -0.817 1.00 0.00 C ATOM 644 CG LEU A 43 -0.671 1.690 -1.110 1.00 0.00 C ATOM 645 CD1 LEU A 43 0.264 0.556 -0.725 1.00 0.00 C ATOM 646 CD2 LEU A 43 -1.941 1.568 -0.336 1.00 0.00 C ATOM 0 H LEU A 43 -0.007 4.234 -3.337 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.818 4.064 -1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.954 2.957 -1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.047 3.052 0.265 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.879 1.631 -2.178 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.211 -0.399 -0.950 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.192 0.642 -1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.482 0.611 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.409 0.608 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.725 1.633 0.730 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.618 2.374 -0.619 1.00 0.00 H new ATOM 658 N CYS A 44 1.008 5.562 -0.964 1.00 0.00 N ATOM 659 CA CYS A 44 1.789 6.389 -0.085 1.00 0.00 C ATOM 660 C CYS A 44 1.164 7.755 0.164 1.00 0.00 C ATOM 661 O CYS A 44 1.341 8.337 1.219 1.00 0.00 O ATOM 662 CB CYS A 44 3.215 6.384 -0.497 1.00 0.00 C ATOM 663 SG CYS A 44 3.798 4.700 -0.932 1.00 0.00 S ATOM 0 H CYS A 44 1.438 5.336 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 44 1.779 5.951 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.348 7.046 -1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.828 6.782 0.312 1.00 0.00 H new ATOM 668 N MET A 45 0.358 8.184 -0.763 1.00 0.00 N ATOM 669 CA MET A 45 -0.488 9.328 -0.582 1.00 0.00 C ATOM 670 C MET A 45 -1.535 8.953 0.473 1.00 0.00 C ATOM 671 O MET A 45 -1.637 9.582 1.539 1.00 0.00 O ATOM 672 CB MET A 45 -1.138 9.648 -1.931 1.00 0.00 C ATOM 673 CG MET A 45 -2.077 10.828 -1.966 1.00 0.00 C ATOM 674 SD MET A 45 -1.273 12.355 -1.472 1.00 0.00 S ATOM 675 CE MET A 45 -2.633 13.491 -1.640 1.00 0.00 C ATOM 0 H MET A 45 0.268 7.743 -1.678 1.00 0.00 H new ATOM 0 HA MET A 45 0.059 10.208 -0.245 1.00 0.00 H new ATOM 0 HB2 MET A 45 -0.345 9.822 -2.658 1.00 0.00 H new ATOM 0 HB3 MET A 45 -1.687 8.766 -2.262 1.00 0.00 H new ATOM 0 HG2 MET A 45 -2.478 10.941 -2.973 1.00 0.00 H new ATOM 0 HG3 MET A 45 -2.923 10.636 -1.306 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.304 14.495 -1.370 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.983 13.489 -2.672 1.00 0.00 H new ATOM 0 HE3 MET A 45 -3.446 13.186 -0.981 1.00 0.00 H new ATOM 685 N LYS A 46 -2.225 7.849 0.203 1.00 0.00 N ATOM 686 CA LYS A 46 -3.225 7.297 1.052 1.00 0.00 C ATOM 687 C LYS A 46 -2.663 6.949 2.418 1.00 0.00 C ATOM 688 O LYS A 46 -3.308 7.170 3.429 1.00 0.00 O ATOM 689 CB LYS A 46 -3.688 5.992 0.449 1.00 0.00 C ATOM 690 CG LYS A 46 -5.139 5.730 0.523 1.00 0.00 C ATOM 691 CD LYS A 46 -5.941 6.586 -0.440 1.00 0.00 C ATOM 692 CE LYS A 46 -7.391 6.144 -0.448 1.00 0.00 C ATOM 693 NZ LYS A 46 -8.204 6.858 -1.449 1.00 0.00 N ATOM 0 H LYS A 46 -2.083 7.309 -0.650 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.024 8.032 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.387 5.970 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.165 5.177 0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.325 4.678 0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.485 5.914 1.540 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.874 7.634 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.523 6.507 -1.444 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.438 5.073 -0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.820 6.304 0.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.185 6.515 -1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.186 7.878 -1.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.816 6.686 -2.398 1.00 0.00 H new ATOM 707 N ILE A 47 -1.496 6.392 2.434 1.00 0.00 N ATOM 708 CA ILE A 47 -1.023 5.781 3.567 1.00 0.00 C ATOM 709 C ILE A 47 -0.595 6.779 4.627 1.00 0.00 C ATOM 710 O ILE A 47 -0.705 6.514 5.828 1.00 0.00 O ATOM 711 CB ILE A 47 0.054 4.683 3.301 1.00 0.00 C ATOM 712 CG1 ILE A 47 -0.012 3.638 4.396 1.00 0.00 C ATOM 713 CG2 ILE A 47 1.467 5.282 3.248 1.00 0.00 C ATOM 714 CD1 ILE A 47 1.003 2.515 4.269 1.00 0.00 C ATOM 0 H ILE A 47 -0.861 6.364 1.637 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.876 5.237 3.972 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.156 4.228 2.333 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.131 4.131 5.358 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.012 3.205 4.405 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.191 4.489 3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.520 6.018 2.446 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.694 5.764 4.199 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.879 1.817 5.097 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.849 1.991 3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 47 2.010 2.931 4.293 1.00 0.00 H new ATOM 726 N ARG A 48 -0.071 7.919 4.176 1.00 0.00 N ATOM 727 CA ARG A 48 0.378 8.894 5.107 1.00 0.00 C ATOM 728 C ARG A 48 -0.824 9.584 5.727 1.00 0.00 C ATOM 729 O ARG A 48 -0.830 9.842 6.945 1.00 0.00 O ATOM 730 CB ARG A 48 1.442 9.844 4.506 1.00 0.00 C ATOM 731 CG ARG A 48 0.998 10.736 3.360 1.00 0.00 C ATOM 732 CD ARG A 48 2.183 11.508 2.761 1.00 0.00 C ATOM 733 NE ARG A 48 2.965 10.721 1.773 1.00 0.00 N ATOM 734 CZ ARG A 48 4.141 10.099 1.978 1.00 0.00 C ATOM 735 NH1 ARG A 48 4.680 10.056 3.191 1.00 0.00 N ATOM 736 NH2 ARG A 48 4.783 9.524 0.956 1.00 0.00 N ATOM 0 H ARG A 48 0.042 8.165 3.193 1.00 0.00 H new ATOM 0 HA ARG A 48 0.916 8.405 5.920 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.818 10.482 5.306 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.280 9.239 4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.528 10.130 2.586 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.245 11.440 3.715 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.811 12.413 2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.845 11.824 3.567 1.00 0.00 H new ATOM 0 HE ARG A 48 2.567 10.644 0.837 1.00 0.00 H new ATOM 0 HH11 ARG A 48 4.202 10.497 3.977 1.00 0.00 H new ATOM 0 HH12 ARG A 48 5.572 9.582 3.336 1.00 0.00 H new ATOM 0 HH21 ARG A 48 4.382 9.556 0.019 1.00 0.00 H new ATOM 0 HH22 ARG A 48 5.674 9.053 1.113 1.00 0.00 H new ATOM 750 N GLU A 49 -1.865 9.838 4.894 1.00 0.00 N ATOM 751 CA GLU A 49 -3.183 10.277 5.396 1.00 0.00 C ATOM 752 C GLU A 49 -4.159 10.473 4.266 1.00 0.00 C ATOM 753 O GLU A 49 -5.200 11.137 4.428 1.00 0.00 O ATOM 754 CB GLU A 49 -3.122 11.562 6.241 1.00 0.00 C ATOM 755 CG GLU A 49 -2.784 12.872 5.488 1.00 0.00 C ATOM 756 CD GLU A 49 -1.390 12.948 4.908 1.00 0.00 C ATOM 757 OE1 GLU A 49 -0.422 13.090 5.677 1.00 0.00 O ATOM 758 OE2 GLU A 49 -1.245 12.926 3.669 1.00 0.00 O ATOM 0 H GLU A 49 -1.814 9.746 3.879 1.00 0.00 H new ATOM 0 HA GLU A 49 -3.525 9.473 6.048 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.085 11.691 6.734 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.379 11.419 7.026 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.503 13.001 4.679 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.920 13.709 6.172 1.00 0.00 H new ATOM 765 N GLY A 50 -3.890 9.860 3.150 1.00 0.00 N ATOM 766 CA GLY A 50 -4.813 9.980 2.067 1.00 0.00 C ATOM 767 C GLY A 50 -6.004 9.129 2.369 1.00 0.00 C ATOM 768 O GLY A 50 -7.079 9.346 1.833 1.00 0.00 O ATOM 0 H GLY A 50 -3.064 9.289 2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.113 11.020 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -4.347 9.663 1.134 1.00 0.00 H new ATOM 772 N GLY A 51 -5.803 8.110 3.212 1.00 0.00 N ATOM 773 CA GLY A 51 -6.933 7.414 3.702 1.00 0.00 C ATOM 774 C GLY A 51 -6.822 7.075 5.172 1.00 0.00 C ATOM 775 O GLY A 51 -7.559 7.595 6.015 1.00 0.00 O ATOM 0 H GLY A 51 -4.896 7.780 3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.825 8.019 3.540 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.063 6.495 3.131 1.00 0.00 H new ATOM 779 N HIS A 52 -5.888 6.224 5.460 1.00 0.00 N ATOM 780 CA HIS A 52 -5.728 5.568 6.719 1.00 0.00 C ATOM 781 C HIS A 52 -4.309 5.197 6.756 1.00 0.00 C ATOM 782 O HIS A 52 -3.562 5.565 5.855 1.00 0.00 O ATOM 783 CB HIS A 52 -6.579 4.260 6.803 1.00 0.00 C ATOM 784 CG HIS A 52 -8.039 4.433 7.099 1.00 0.00 C ATOM 785 ND1 HIS A 52 -9.043 3.855 6.349 1.00 0.00 N ATOM 786 CD2 HIS A 52 -8.658 5.062 8.121 1.00 0.00 C ATOM 787 CE1 HIS A 52 -10.204 4.125 6.898 1.00 0.00 C ATOM 788 NE2 HIS A 52 -10.001 4.854 7.972 1.00 0.00 N ATOM 0 H HIS A 52 -5.175 5.953 4.783 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.045 6.212 7.539 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.483 3.728 5.856 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.148 3.620 7.573 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -8.904 3.305 5.501 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.181 5.625 8.910 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -11.166 3.802 6.529 1.00 0.00 H new ATOM 797 N ASN A 53 -3.933 4.460 7.721 1.00 0.00 N ATOM 798 CA ASN A 53 -2.683 3.768 7.642 1.00 0.00 C ATOM 799 C ASN A 53 -3.020 2.486 6.886 1.00 0.00 C ATOM 800 O ASN A 53 -3.522 1.548 7.482 1.00 0.00 O ATOM 801 CB ASN A 53 -2.137 3.400 9.026 1.00 0.00 C ATOM 802 CG ASN A 53 -0.742 2.683 8.998 1.00 0.00 C ATOM 803 OD1 ASN A 53 -0.490 1.807 9.834 1.00 0.00 O ATOM 804 ND2 ASN A 53 0.184 3.053 8.079 1.00 0.00 N ATOM 0 H ASN A 53 -4.461 4.310 8.581 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.921 4.384 7.164 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -2.055 4.307 9.624 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -2.856 2.752 9.527 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.102 2.607 8.072 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -0.037 3.777 7.395 1.00 0.00 H new ATOM 811 N ILE A 54 -2.886 2.526 5.575 1.00 0.00 N ATOM 812 CA ILE A 54 -3.251 1.404 4.699 1.00 0.00 C ATOM 813 C ILE A 54 -2.657 0.067 5.072 1.00 0.00 C ATOM 814 O ILE A 54 -1.466 -0.062 5.357 1.00 0.00 O ATOM 815 CB ILE A 54 -3.044 1.674 3.154 1.00 0.00 C ATOM 816 CG1 ILE A 54 -4.144 2.574 2.553 1.00 0.00 C ATOM 817 CG2 ILE A 54 -3.093 0.350 2.400 1.00 0.00 C ATOM 818 CD1 ILE A 54 -4.508 3.811 3.324 1.00 0.00 C ATOM 0 H ILE A 54 -2.520 3.336 5.075 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.323 1.337 4.884 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.081 2.175 3.052 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.826 2.877 1.555 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -5.045 1.973 2.431 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -2.951 0.532 1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.302 -0.306 2.765 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -4.061 -0.125 2.561 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.291 4.353 2.794 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -4.867 3.530 4.314 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.630 4.449 3.424 1.00 0.00 H new ATOM 830 N LYS A 55 -3.528 -0.911 5.083 1.00 0.00 N ATOM 831 CA LYS A 55 -3.172 -2.266 5.141 1.00 0.00 C ATOM 832 C LYS A 55 -3.681 -2.826 3.864 1.00 0.00 C ATOM 833 O LYS A 55 -4.871 -2.703 3.575 1.00 0.00 O ATOM 834 CB LYS A 55 -3.781 -3.030 6.344 1.00 0.00 C ATOM 835 CG LYS A 55 -5.041 -2.440 6.978 1.00 0.00 C ATOM 836 CD LYS A 55 -4.691 -1.271 7.876 1.00 0.00 C ATOM 837 CE LYS A 55 -5.905 -0.560 8.422 1.00 0.00 C ATOM 838 NZ LYS A 55 -5.503 0.639 9.168 1.00 0.00 N ATOM 0 H LYS A 55 -4.536 -0.757 5.050 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.096 -2.371 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.009 -4.045 6.019 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.017 -3.107 7.118 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.728 -2.113 6.197 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.557 -3.207 7.556 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.082 -1.628 8.707 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.082 -0.561 7.317 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.570 -0.282 7.604 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.465 -1.231 9.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.308 1.295 9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.203 0.367 10.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.714 1.105 8.677 1.00 0.00 H new ATOM 852 N ILE A 56 -2.830 -3.332 3.046 1.00 0.00 N ATOM 853 CA ILE A 56 -3.298 -3.851 1.835 1.00 0.00 C ATOM 854 C ILE A 56 -3.996 -5.171 2.116 1.00 0.00 C ATOM 855 O ILE A 56 -3.574 -5.933 3.002 1.00 0.00 O ATOM 856 CB ILE A 56 -2.205 -4.030 0.793 1.00 0.00 C ATOM 857 CG1 ILE A 56 -1.114 -4.984 1.245 1.00 0.00 C ATOM 858 CG2 ILE A 56 -1.659 -2.678 0.371 1.00 0.00 C ATOM 859 CD1 ILE A 56 0.111 -4.949 0.362 1.00 0.00 C ATOM 0 H ILE A 56 -1.823 -3.393 3.198 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.994 -3.130 1.406 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.651 -4.502 -0.082 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -0.825 -4.737 2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.512 -5.999 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.877 -2.818 -0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -2.463 -2.078 -0.054 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.244 -2.166 1.239 1.00 0.00 H new ATOM 0 HD11 ILE A 56 0.852 -5.653 0.740 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.166 -5.225 -0.656 1.00 0.00 H new ATOM 0 HD13 ILE A 56 0.532 -3.944 0.364 1.00 0.00 H new ATOM 871 N ILE A 57 -5.042 -5.426 1.415 1.00 0.00 N ATOM 872 CA ILE A 57 -5.834 -6.601 1.650 1.00 0.00 C ATOM 873 C ILE A 57 -5.153 -7.779 1.024 1.00 0.00 C ATOM 874 O ILE A 57 -5.114 -8.888 1.555 1.00 0.00 O ATOM 875 CB ILE A 57 -7.295 -6.416 1.131 1.00 0.00 C ATOM 876 CG1 ILE A 57 -8.211 -7.518 1.578 1.00 0.00 C ATOM 877 CG2 ILE A 57 -7.379 -6.238 -0.377 1.00 0.00 C ATOM 878 CD1 ILE A 57 -9.657 -7.341 1.162 1.00 0.00 C ATOM 0 H ILE A 57 -5.382 -4.831 0.659 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.917 -6.777 2.723 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.636 -5.487 1.588 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.844 -8.463 1.178 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -8.165 -7.593 2.664 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -8.421 -6.115 -0.671 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.812 -5.355 -0.671 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.964 -7.117 -0.871 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -10.246 -8.182 1.527 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -10.046 -6.415 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -9.720 -7.298 0.075 1.00 0.00 H new ATOM 890 N ARG A 58 -4.573 -7.498 -0.063 1.00 0.00 N ATOM 891 CA ARG A 58 -3.832 -8.403 -0.760 1.00 0.00 C ATOM 892 C ARG A 58 -2.516 -7.762 -1.111 1.00 0.00 C ATOM 893 O ARG A 58 -2.480 -6.631 -1.612 1.00 0.00 O ATOM 894 CB ARG A 58 -4.601 -8.940 -1.958 1.00 0.00 C ATOM 895 CG ARG A 58 -4.824 -10.407 -1.878 1.00 0.00 C ATOM 896 CD ARG A 58 -3.511 -11.073 -1.963 1.00 0.00 C ATOM 897 NE ARG A 58 -3.022 -11.129 -3.343 1.00 0.00 N ATOM 898 CZ ARG A 58 -1.982 -11.862 -3.753 1.00 0.00 C ATOM 899 NH1 ARG A 58 -1.212 -12.487 -2.876 1.00 0.00 N ATOM 900 NH2 ARG A 58 -1.702 -11.942 -5.039 1.00 0.00 N ATOM 0 H ARG A 58 -4.615 -6.577 -0.499 1.00 0.00 H new ATOM 0 HA ARG A 58 -3.623 -9.284 -0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.563 -8.432 -2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.053 -8.708 -2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -5.323 -10.666 -0.944 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.473 -10.739 -2.689 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.791 -10.539 -1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.589 -12.084 -1.563 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.510 -10.568 -4.041 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.410 -12.411 -1.878 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.421 -13.044 -3.198 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.278 -11.445 -5.718 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.909 -12.501 -5.354 1.00 0.00 H new ATOM 914 N ASN A 59 -1.448 -8.459 -0.815 1.00 0.00 N ATOM 915 CA ASN A 59 -0.094 -7.957 -0.987 1.00 0.00 C ATOM 916 C ASN A 59 0.389 -8.012 -2.424 1.00 0.00 C ATOM 917 O ASN A 59 1.525 -7.617 -2.726 1.00 0.00 O ATOM 918 CB ASN A 59 0.881 -8.731 -0.109 1.00 0.00 C ATOM 919 CG ASN A 59 1.041 -10.206 -0.490 1.00 0.00 C ATOM 920 OD1 ASN A 59 0.118 -10.841 -0.976 1.00 0.00 O ATOM 921 ND2 ASN A 59 2.207 -10.752 -0.259 1.00 0.00 N ATOM 0 H ASN A 59 -1.488 -9.407 -0.441 1.00 0.00 H new ATOM 0 HA ASN A 59 -0.126 -6.909 -0.689 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.857 -8.248 -0.157 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.546 -8.670 0.926 1.00 0.00 H new ATOM 0 HD21 ASN A 59 2.364 -11.734 -0.486 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.959 -10.196 0.148 1.00 0.00 H new ATOM 928 N GLY A 60 -0.454 -8.456 -3.293 1.00 0.00 N ATOM 929 CA GLY A 60 -0.095 -8.637 -4.654 1.00 0.00 C ATOM 930 C GLY A 60 -1.317 -8.644 -5.510 1.00 0.00 C ATOM 931 O GLY A 60 -2.395 -8.349 -5.003 1.00 0.00 O ATOM 0 H GLY A 60 -1.419 -8.705 -3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 60 0.576 -7.838 -4.971 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.448 -9.575 -4.773 1.00 0.00 H new ATOM 935 N PRO A 61 -1.185 -9.052 -6.783 1.00 0.00 N ATOM 936 CA PRO A 61 -2.250 -8.977 -7.801 1.00 0.00 C ATOM 937 C PRO A 61 -3.648 -9.467 -7.371 1.00 0.00 C ATOM 938 O PRO A 61 -3.803 -10.470 -6.633 1.00 0.00 O ATOM 939 CB PRO A 61 -1.712 -9.839 -8.939 1.00 0.00 C ATOM 940 CG PRO A 61 -0.238 -9.718 -8.822 1.00 0.00 C ATOM 941 CD PRO A 61 0.049 -9.645 -7.351 1.00 0.00 C ATOM 0 HA PRO A 61 -2.438 -7.933 -8.050 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -2.036 -10.875 -8.841 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -2.065 -9.485 -9.908 1.00 0.00 H new ATOM 0 HG2 PRO A 61 0.262 -10.573 -9.276 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.124 -8.827 -9.336 1.00 0.00 H new ATOM 0 HD2 PRO A 61 0.249 -10.631 -6.932 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.923 -9.027 -7.143 1.00 0.00 H new ATOM 949 N CYS A 62 -4.629 -8.727 -7.823 1.00 0.00 N ATOM 950 CA CYS A 62 -6.032 -9.011 -7.674 1.00 0.00 C ATOM 951 C CYS A 62 -6.662 -8.763 -9.028 1.00 0.00 C ATOM 952 O CYS A 62 -6.625 -9.679 -9.882 1.00 0.00 O ATOM 953 CB CYS A 62 -6.701 -8.084 -6.628 1.00 0.00 C ATOM 954 SG CYS A 62 -6.189 -8.318 -4.892 1.00 0.00 S ATOM 955 OXT CYS A 62 -7.105 -7.623 -9.286 1.00 0.00 O ATOM 0 H CYS A 62 -4.459 -7.861 -8.334 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.168 -10.036 -7.329 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.498 -7.050 -6.908 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.780 -8.224 -6.688 1.00 0.00 H new