USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 435 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 16 CYS SG : rot -38:sc= -2.99! USER MOD Set 1.2: A 17 SER OG : rot 84:sc= 0.278 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -24:sc= 1.16 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -172:sc= -0.0192 (180deg=-0.166) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.201 F(o=-0.81,f=-0.2) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0804 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -158:sc= -0.132 (180deg=-0.661) USER MOD Single : A 42 MET CE :methyl -179:sc= -1.42 (180deg=-1.43) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.325 F(o=-0.96,f=-0.32) USER MOD Single : A 45 ASN : amide:sc= -1.52 X(o=-1.5,f=-1) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -130:sc= -2.26! (180deg=-5.73!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.178 F(o=-1.8,f=-0.18) USER MOD Single : A 54 TYR OH : rot -92:sc= 0.88 USER MOD Single : A 56 LYS NZ :NH3+ -169:sc=-0.00677 (180deg=-0.196) USER MOD Single : A 57 LYS NZ :NH3+ -167:sc=-0.00585 (180deg=-0.183) USER MOD Single : A 60 LYS NZ :NH3+ 158:sc= -0.0974 (180deg=-0.584) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 0.961 0.224 0.154 1.00 0.00 N ATOM 86 CA PRO A 8 1.130 1.563 0.801 1.00 0.00 C ATOM 87 C PRO A 8 0.451 2.736 0.047 1.00 0.00 C ATOM 88 O PRO A 8 -0.052 2.542 -1.043 1.00 0.00 O ATOM 89 CB PRO A 8 2.651 1.721 0.910 1.00 0.00 C ATOM 90 CG PRO A 8 3.159 0.896 -0.280 1.00 0.00 C ATOM 91 CD PRO A 8 2.279 -0.359 -0.230 1.00 0.00 C ATOM 0 HA PRO A 8 0.627 1.603 1.767 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.956 2.765 0.839 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.031 1.341 1.858 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.044 1.433 -1.222 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.217 0.652 -0.180 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.238 -0.871 -1.191 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.637 -1.083 0.502 1.00 0.00 H new ATOM 99 N PRO A 9 0.454 3.911 0.656 1.00 0.00 N ATOM 100 CA PRO A 9 0.025 5.215 0.046 1.00 0.00 C ATOM 101 C PRO A 9 0.391 5.531 -1.424 1.00 0.00 C ATOM 102 O PRO A 9 0.895 4.700 -2.153 1.00 0.00 O ATOM 103 CB PRO A 9 0.580 6.272 1.046 1.00 0.00 C ATOM 104 CG PRO A 9 1.599 5.490 1.907 1.00 0.00 C ATOM 105 CD PRO A 9 0.906 4.146 2.059 1.00 0.00 C ATOM 0 HA PRO A 9 -1.058 5.197 -0.075 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.056 7.102 0.523 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.216 6.695 1.659 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.567 5.398 1.414 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.776 5.971 2.869 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.583 3.368 2.412 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.073 4.186 2.761 1.00 0.00 H new ATOM 113 N SER A 10 0.113 6.759 -1.796 1.00 0.00 N ATOM 114 CA SER A 10 0.386 7.268 -3.181 1.00 0.00 C ATOM 115 C SER A 10 1.548 8.277 -3.228 1.00 0.00 C ATOM 116 O SER A 10 2.461 8.120 -4.014 1.00 0.00 O ATOM 117 CB SER A 10 -0.900 7.933 -3.713 1.00 0.00 C ATOM 118 OG SER A 10 -1.856 6.883 -3.724 1.00 0.00 O ATOM 0 H SER A 10 -0.306 7.452 -1.176 1.00 0.00 H new ATOM 0 HA SER A 10 0.682 6.422 -3.801 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.218 8.755 -3.071 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.751 8.347 -4.710 1.00 0.00 H new ATOM 0 HG SER A 10 -2.714 7.225 -4.052 1.00 0.00 H new ATOM 124 N ALA A 11 1.448 9.263 -2.368 1.00 0.00 N ATOM 125 CA ALA A 11 2.424 10.395 -2.193 1.00 0.00 C ATOM 126 C ALA A 11 1.532 11.546 -1.725 1.00 0.00 C ATOM 127 O ALA A 11 1.852 12.307 -0.832 1.00 0.00 O ATOM 128 CB ALA A 11 3.082 10.817 -3.510 1.00 0.00 C ATOM 0 H ALA A 11 0.659 9.332 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 11 3.233 10.117 -1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.776 11.637 -3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.624 9.971 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.315 11.144 -4.212 1.00 0.00 H new ATOM 134 N PHE A 12 0.403 11.611 -2.383 1.00 0.00 N ATOM 135 CA PHE A 12 -0.624 12.628 -2.107 1.00 0.00 C ATOM 136 C PHE A 12 -1.270 12.172 -0.825 1.00 0.00 C ATOM 137 O PHE A 12 -1.745 12.993 -0.084 1.00 0.00 O ATOM 138 CB PHE A 12 -1.524 12.643 -3.381 1.00 0.00 C ATOM 139 CG PHE A 12 -3.058 12.680 -3.336 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.809 13.233 -2.321 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.718 12.145 -4.427 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.178 13.251 -2.395 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.089 12.165 -4.505 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.831 12.718 -3.486 1.00 0.00 C ATOM 0 H PHE A 12 0.153 10.965 -3.132 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.302 13.657 -1.947 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.213 13.509 -3.965 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.255 11.757 -3.957 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.314 13.656 -1.459 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.146 11.704 -5.230 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.751 13.687 -1.590 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.586 11.746 -5.368 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.910 12.734 -3.540 1.00 0.00 H new ATOM 154 N PHE A 13 -1.271 10.891 -0.564 1.00 0.00 N ATOM 155 CA PHE A 13 -1.903 10.407 0.696 1.00 0.00 C ATOM 156 C PHE A 13 -1.333 11.190 1.909 1.00 0.00 C ATOM 157 O PHE A 13 -2.075 11.639 2.757 1.00 0.00 O ATOM 158 CB PHE A 13 -1.627 8.902 0.858 1.00 0.00 C ATOM 159 CG PHE A 13 -2.676 8.343 1.839 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.606 8.621 3.195 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.723 7.567 1.369 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.562 8.134 4.060 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.680 7.080 2.234 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.601 7.363 3.581 1.00 0.00 C ATOM 0 H PHE A 13 -0.867 10.169 -1.160 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.979 10.572 0.650 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.693 8.394 -0.104 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.619 8.736 1.238 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.796 9.224 3.577 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.790 7.341 0.315 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.498 8.356 5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.492 6.476 1.856 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.350 6.982 4.259 1.00 0.00 H new ATOM 174 N LEU A 14 -0.030 11.348 1.957 1.00 0.00 N ATOM 175 CA LEU A 14 0.600 12.088 3.096 1.00 0.00 C ATOM 176 C LEU A 14 -0.064 13.478 3.214 1.00 0.00 C ATOM 177 O LEU A 14 -0.633 13.862 4.219 1.00 0.00 O ATOM 178 CB LEU A 14 2.146 12.251 2.835 1.00 0.00 C ATOM 179 CG LEU A 14 3.015 10.930 2.692 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.733 9.883 3.778 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.965 10.278 1.295 1.00 0.00 C ATOM 0 H LEU A 14 0.623 10.996 1.257 1.00 0.00 H new ATOM 0 HA LEU A 14 0.458 11.533 4.023 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.272 12.835 1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.563 12.840 3.652 1.00 0.00 H new ATOM 0 HG LEU A 14 4.032 11.294 2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.364 9.009 3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.950 10.308 4.758 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.685 9.587 3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.587 9.383 1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.936 10.007 1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.336 10.983 0.551 1.00 0.00 H new ATOM 193 N PHE A 15 0.043 14.189 2.130 1.00 0.00 N ATOM 194 CA PHE A 15 -0.522 15.563 2.003 1.00 0.00 C ATOM 195 C PHE A 15 -2.039 15.607 2.354 1.00 0.00 C ATOM 196 O PHE A 15 -2.493 16.451 3.105 1.00 0.00 O ATOM 197 CB PHE A 15 -0.137 15.953 0.547 1.00 0.00 C ATOM 198 CG PHE A 15 -1.080 16.876 -0.228 1.00 0.00 C ATOM 199 CD1 PHE A 15 -2.110 16.290 -0.931 1.00 0.00 C ATOM 200 CD2 PHE A 15 -0.904 18.249 -0.283 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.959 17.047 -1.691 1.00 0.00 C ATOM 202 CE2 PHE A 15 -1.762 19.011 -1.049 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.786 18.409 -1.752 1.00 0.00 C ATOM 0 H PHE A 15 0.519 13.861 1.290 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.128 16.291 2.712 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.843 16.429 0.578 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.027 15.032 -0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.249 15.220 -0.881 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.103 18.718 0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.761 16.577 -2.240 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.632 20.082 -1.099 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.453 19.010 -2.352 1.00 0.00 H new ATOM 213 N CYS A 16 -2.790 14.692 1.801 1.00 0.00 N ATOM 214 CA CYS A 16 -4.258 14.615 2.053 1.00 0.00 C ATOM 215 C CYS A 16 -4.506 14.578 3.545 1.00 0.00 C ATOM 216 O CYS A 16 -5.270 15.375 4.052 1.00 0.00 O ATOM 217 CB CYS A 16 -4.867 13.332 1.406 1.00 0.00 C ATOM 218 SG CYS A 16 -4.615 11.696 2.131 1.00 0.00 S ATOM 0 H CYS A 16 -2.436 13.975 1.168 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.732 15.491 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.944 13.489 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.494 13.286 0.383 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.404 11.609 2.595 1.00 0.00 H new ATOM 223 N SER A 17 -3.848 13.657 4.200 1.00 0.00 N ATOM 224 CA SER A 17 -4.017 13.532 5.669 1.00 0.00 C ATOM 225 C SER A 17 -3.834 14.885 6.360 1.00 0.00 C ATOM 226 O SER A 17 -4.708 15.342 7.071 1.00 0.00 O ATOM 227 CB SER A 17 -2.989 12.551 6.218 1.00 0.00 C ATOM 228 OG SER A 17 -3.278 11.323 5.565 1.00 0.00 O ATOM 0 H SER A 17 -3.203 12.989 3.778 1.00 0.00 H new ATOM 0 HA SER A 17 -5.026 13.171 5.867 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.973 12.883 6.006 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.073 12.453 7.300 1.00 0.00 H new ATOM 0 HG SER A 17 -2.842 11.309 4.687 1.00 0.00 H new ATOM 234 N GLU A 18 -2.683 15.454 6.096 1.00 0.00 N ATOM 235 CA GLU A 18 -2.267 16.771 6.648 1.00 0.00 C ATOM 236 C GLU A 18 -3.432 17.744 6.815 1.00 0.00 C ATOM 237 O GLU A 18 -3.583 18.327 7.873 1.00 0.00 O ATOM 238 CB GLU A 18 -1.213 17.366 5.712 1.00 0.00 C ATOM 239 CG GLU A 18 -0.604 18.645 6.322 1.00 0.00 C ATOM 240 CD GLU A 18 0.421 19.213 5.329 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.427 18.546 5.142 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.139 20.280 4.809 1.00 0.00 O ATOM 0 H GLU A 18 -1.983 15.030 5.487 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.862 16.610 7.647 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.426 16.634 5.529 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.664 17.596 4.747 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.385 19.379 6.523 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.125 18.420 7.275 1.00 0.00 H new ATOM 249 N TYR A 19 -4.216 17.889 5.771 1.00 0.00 N ATOM 250 CA TYR A 19 -5.371 18.833 5.882 1.00 0.00 C ATOM 251 C TYR A 19 -6.685 18.314 5.296 1.00 0.00 C ATOM 252 O TYR A 19 -7.458 19.042 4.702 1.00 0.00 O ATOM 253 CB TYR A 19 -4.928 20.152 5.218 1.00 0.00 C ATOM 254 CG TYR A 19 -4.805 20.081 3.693 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.931 19.231 3.045 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.601 20.918 2.949 1.00 0.00 C ATOM 257 CE1 TYR A 19 -3.862 19.230 1.665 1.00 0.00 C ATOM 258 CE2 TYR A 19 -5.536 20.922 1.577 1.00 0.00 C ATOM 259 CZ TYR A 19 -4.666 20.081 0.927 1.00 0.00 C ATOM 260 OH TYR A 19 -4.612 20.108 -0.450 1.00 0.00 O ATOM 0 H TYR A 19 -4.111 17.411 4.876 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.609 18.969 6.937 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.643 20.933 5.477 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.966 20.449 5.635 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.301 18.566 3.617 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.288 21.583 3.451 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.178 18.563 1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.170 21.587 1.009 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.740 19.777 -0.750 1.00 0.00 H new ATOM 270 N ARG A 20 -6.897 17.044 5.505 1.00 0.00 N ATOM 271 CA ARG A 20 -8.134 16.374 5.010 1.00 0.00 C ATOM 272 C ARG A 20 -9.325 16.961 5.803 1.00 0.00 C ATOM 273 O ARG A 20 -10.221 17.515 5.196 1.00 0.00 O ATOM 274 CB ARG A 20 -7.952 14.846 5.235 1.00 0.00 C ATOM 275 CG ARG A 20 -9.306 14.097 5.365 1.00 0.00 C ATOM 276 CD ARG A 20 -9.057 12.602 5.672 1.00 0.00 C ATOM 277 NE ARG A 20 -7.956 12.507 6.687 1.00 0.00 N ATOM 278 CZ ARG A 20 -8.149 12.255 7.956 1.00 0.00 C ATOM 279 NH1 ARG A 20 -9.280 11.771 8.399 1.00 0.00 N ATOM 280 NH2 ARG A 20 -7.157 12.513 8.761 1.00 0.00 N ATOM 0 H ARG A 20 -6.254 16.431 6.007 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.323 16.539 3.949 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.386 14.425 4.404 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.362 14.683 6.137 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.904 14.545 6.159 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.876 14.197 4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.966 12.136 6.053 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.782 12.068 4.762 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.998 12.648 6.368 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.042 11.579 7.749 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.400 11.585 9.395 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.285 12.892 8.391 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.252 12.336 9.761 1.00 0.00 H new ATOM 294 N PRO A 21 -9.328 16.854 7.118 1.00 0.00 N ATOM 295 CA PRO A 21 -10.471 17.326 7.947 1.00 0.00 C ATOM 296 C PRO A 21 -10.790 18.810 7.720 1.00 0.00 C ATOM 297 O PRO A 21 -11.924 19.235 7.830 1.00 0.00 O ATOM 298 CB PRO A 21 -10.050 17.004 9.389 1.00 0.00 C ATOM 299 CG PRO A 21 -8.510 17.040 9.306 1.00 0.00 C ATOM 300 CD PRO A 21 -8.247 16.299 7.988 1.00 0.00 C ATOM 0 HA PRO A 21 -11.407 16.832 7.685 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -10.435 17.738 10.097 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.416 16.029 9.710 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.126 18.060 9.285 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.043 16.541 10.155 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.253 16.506 7.591 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.326 15.218 8.102 1.00 0.00 H new ATOM 308 N LYS A 22 -9.755 19.541 7.403 1.00 0.00 N ATOM 309 CA LYS A 22 -9.888 21.004 7.153 1.00 0.00 C ATOM 310 C LYS A 22 -10.604 21.371 5.851 1.00 0.00 C ATOM 311 O LYS A 22 -11.282 22.380 5.824 1.00 0.00 O ATOM 312 CB LYS A 22 -8.488 21.635 7.142 1.00 0.00 C ATOM 313 CG LYS A 22 -7.885 21.575 8.558 1.00 0.00 C ATOM 314 CD LYS A 22 -6.531 22.309 8.552 1.00 0.00 C ATOM 315 CE LYS A 22 -6.011 22.418 9.992 1.00 0.00 C ATOM 316 NZ LYS A 22 -4.743 23.200 10.010 1.00 0.00 N ATOM 0 H LYS A 22 -8.807 19.178 7.305 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.511 21.391 7.959 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.845 21.106 6.439 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.547 22.670 6.804 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.562 22.037 9.276 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.751 20.539 8.868 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.814 21.770 7.933 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.644 23.302 8.117 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.757 22.902 10.623 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.842 21.423 10.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.393 23.272 10.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.031 22.721 9.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.918 24.154 9.634 1.00 0.00 H new ATOM 330 N ILE A 23 -10.484 20.576 4.813 1.00 0.00 N ATOM 331 CA ILE A 23 -11.178 20.963 3.548 1.00 0.00 C ATOM 332 C ILE A 23 -12.592 20.433 3.644 1.00 0.00 C ATOM 333 O ILE A 23 -13.542 21.061 3.225 1.00 0.00 O ATOM 334 CB ILE A 23 -10.428 20.356 2.308 1.00 0.00 C ATOM 335 CG1 ILE A 23 -10.070 18.847 2.486 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.141 21.191 2.078 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.659 18.238 1.131 1.00 0.00 C ATOM 0 H ILE A 23 -9.954 19.705 4.786 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.186 22.045 3.416 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.093 20.404 1.445 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.256 18.740 3.204 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.926 18.307 2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.597 20.793 1.221 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.411 22.230 1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.510 21.138 2.965 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.411 17.185 1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.485 18.329 0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.790 18.769 0.742 1.00 0.00 H new ATOM 349 N LYS A 24 -12.662 19.272 4.222 1.00 0.00 N ATOM 350 CA LYS A 24 -13.934 18.553 4.436 1.00 0.00 C ATOM 351 C LYS A 24 -14.853 19.412 5.321 1.00 0.00 C ATOM 352 O LYS A 24 -16.060 19.399 5.174 1.00 0.00 O ATOM 353 CB LYS A 24 -13.530 17.250 5.079 1.00 0.00 C ATOM 354 CG LYS A 24 -14.756 16.291 5.224 1.00 0.00 C ATOM 355 CD LYS A 24 -15.106 16.022 6.713 1.00 0.00 C ATOM 356 CE LYS A 24 -13.906 15.415 7.476 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.346 14.215 6.787 1.00 0.00 N ATOM 0 H LYS A 24 -11.844 18.772 4.570 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.500 18.360 3.524 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.757 16.769 4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.098 17.444 6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.619 16.726 4.721 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.539 15.346 4.725 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.409 16.954 7.191 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.957 15.343 6.771 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.126 16.169 7.580 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.220 15.140 8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.636 13.764 7.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.112 13.540 6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.900 14.505 5.893 1.00 0.00 H new ATOM 371 N GLY A 25 -14.221 20.138 6.211 1.00 0.00 N ATOM 372 CA GLY A 25 -14.943 21.027 7.160 1.00 0.00 C ATOM 373 C GLY A 25 -15.530 22.263 6.478 1.00 0.00 C ATOM 374 O GLY A 25 -16.691 22.571 6.667 1.00 0.00 O ATOM 0 H GLY A 25 -13.207 20.148 6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.745 20.466 7.639 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.259 21.342 7.948 1.00 0.00 H new ATOM 378 N GLU A 26 -14.711 22.933 5.706 1.00 0.00 N ATOM 379 CA GLU A 26 -15.172 24.157 4.987 1.00 0.00 C ATOM 380 C GLU A 26 -16.126 23.854 3.827 1.00 0.00 C ATOM 381 O GLU A 26 -17.030 24.623 3.564 1.00 0.00 O ATOM 382 CB GLU A 26 -13.967 24.913 4.417 1.00 0.00 C ATOM 383 CG GLU A 26 -12.970 25.229 5.535 1.00 0.00 C ATOM 384 CD GLU A 26 -12.023 26.356 5.085 1.00 0.00 C ATOM 385 OE1 GLU A 26 -11.300 26.123 4.129 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.080 27.393 5.725 1.00 0.00 O ATOM 0 H GLU A 26 -13.736 22.681 5.543 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.710 24.754 5.724 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.483 24.314 3.646 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.298 25.837 3.942 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.504 25.528 6.437 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -12.396 24.337 5.786 1.00 0.00 H new ATOM 393 N HIS A 27 -15.887 22.746 3.173 1.00 0.00 N ATOM 394 CA HIS A 27 -16.723 22.318 2.016 1.00 0.00 C ATOM 395 C HIS A 27 -17.392 20.961 2.289 1.00 0.00 C ATOM 396 O HIS A 27 -16.971 19.943 1.774 1.00 0.00 O ATOM 397 CB HIS A 27 -15.784 22.273 0.786 1.00 0.00 C ATOM 398 CG HIS A 27 -15.072 23.632 0.720 1.00 0.00 C ATOM 399 ND1 HIS A 27 -13.788 23.994 1.096 1.00 0.00 N flip ATOM 400 CD2 HIS A 27 -15.600 24.727 0.284 1.00 0.00 C flip ATOM 401 CE1 HIS A 27 -13.599 25.281 0.872 1.00 0.00 C flip ATOM 402 NE2 HIS A 27 -14.739 25.690 0.374 1.00 0.00 N flip ATOM 0 H HIS A 27 -15.127 22.105 3.401 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.541 23.016 1.838 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.061 21.462 0.881 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.351 22.089 -0.127 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -16.606 24.825 -0.097 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.708 25.863 1.057 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -14.926 26.652 0.091 1.00 0.00 H new ATOM 410 N PRO A 28 -18.429 20.985 3.102 1.00 0.00 N ATOM 411 CA PRO A 28 -19.353 19.831 3.293 1.00 0.00 C ATOM 412 C PRO A 28 -20.353 19.784 2.112 1.00 0.00 C ATOM 413 O PRO A 28 -21.550 19.651 2.284 1.00 0.00 O ATOM 414 CB PRO A 28 -19.980 20.124 4.655 1.00 0.00 C ATOM 415 CG PRO A 28 -20.144 21.664 4.602 1.00 0.00 C ATOM 416 CD PRO A 28 -18.821 22.141 3.954 1.00 0.00 C ATOM 0 HA PRO A 28 -18.892 18.843 3.292 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -20.935 19.615 4.784 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -19.338 19.809 5.477 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -21.011 21.956 4.009 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -20.281 22.088 5.597 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.964 23.047 3.364 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -18.062 22.365 4.704 1.00 0.00 H new ATOM 424 N GLY A 29 -19.774 19.904 0.946 1.00 0.00 N ATOM 425 CA GLY A 29 -20.495 19.893 -0.352 1.00 0.00 C ATOM 426 C GLY A 29 -19.863 18.805 -1.222 1.00 0.00 C ATOM 427 O GLY A 29 -20.521 18.191 -2.039 1.00 0.00 O ATOM 0 H GLY A 29 -18.765 20.016 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.556 19.693 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.421 20.865 -0.840 1.00 0.00 H new ATOM 431 N LEU A 30 -18.584 18.609 -1.006 1.00 0.00 N ATOM 432 CA LEU A 30 -17.803 17.593 -1.760 1.00 0.00 C ATOM 433 C LEU A 30 -18.256 16.174 -1.360 1.00 0.00 C ATOM 434 O LEU A 30 -18.929 15.976 -0.366 1.00 0.00 O ATOM 435 CB LEU A 30 -16.302 17.754 -1.424 1.00 0.00 C ATOM 436 CG LEU A 30 -15.769 19.199 -1.601 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.241 19.205 -1.354 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.063 19.781 -2.998 1.00 0.00 C ATOM 0 H LEU A 30 -18.040 19.129 -0.318 1.00 0.00 H new ATOM 0 HA LEU A 30 -17.968 17.737 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.135 17.439 -0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.724 17.084 -2.060 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.287 19.829 -0.878 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -13.857 20.218 -1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.035 18.858 -0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.754 18.543 -2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -15.666 20.794 -3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -15.591 19.158 -3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.140 19.803 -3.164 1.00 0.00 H new ATOM 450 N SER A 31 -17.850 15.246 -2.178 1.00 0.00 N ATOM 451 CA SER A 31 -18.149 13.802 -2.000 1.00 0.00 C ATOM 452 C SER A 31 -16.781 13.146 -1.864 1.00 0.00 C ATOM 453 O SER A 31 -15.768 13.804 -1.970 1.00 0.00 O ATOM 454 CB SER A 31 -18.854 13.239 -3.240 1.00 0.00 C ATOM 455 OG SER A 31 -19.303 11.944 -2.859 1.00 0.00 O ATOM 0 H SER A 31 -17.292 15.445 -3.008 1.00 0.00 H new ATOM 0 HA SER A 31 -18.801 13.624 -1.145 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.689 13.873 -3.540 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.173 13.185 -4.090 1.00 0.00 H new ATOM 0 HG SER A 31 -19.769 11.524 -3.612 1.00 0.00 H new ATOM 461 N ILE A 32 -16.772 11.862 -1.646 1.00 0.00 N ATOM 462 CA ILE A 32 -15.479 11.122 -1.504 1.00 0.00 C ATOM 463 C ILE A 32 -14.721 11.114 -2.845 1.00 0.00 C ATOM 464 O ILE A 32 -13.597 10.661 -2.934 1.00 0.00 O ATOM 465 CB ILE A 32 -15.840 9.702 -1.030 1.00 0.00 C ATOM 466 CG1 ILE A 32 -14.584 8.826 -0.762 1.00 0.00 C ATOM 467 CG2 ILE A 32 -16.755 8.985 -2.070 1.00 0.00 C ATOM 468 CD1 ILE A 32 -13.645 9.473 0.284 1.00 0.00 C ATOM 0 H ILE A 32 -17.609 11.285 -1.559 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.814 11.597 -0.783 1.00 0.00 H new ATOM 0 HB ILE A 32 -16.375 9.821 -0.088 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -14.895 7.842 -0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -14.040 8.675 -1.695 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -16.996 7.984 -1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -17.675 9.556 -2.200 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -16.234 8.914 -3.025 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -12.779 8.830 0.443 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -13.313 10.446 -0.078 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -14.181 9.600 1.225 1.00 0.00 H new ATOM 480 N GLY A 33 -15.390 11.630 -3.839 1.00 0.00 N ATOM 481 CA GLY A 33 -14.810 11.706 -5.217 1.00 0.00 C ATOM 482 C GLY A 33 -14.457 13.149 -5.604 1.00 0.00 C ATOM 483 O GLY A 33 -13.928 13.381 -6.673 1.00 0.00 O ATOM 0 H GLY A 33 -16.333 12.010 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.915 11.085 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.523 11.300 -5.935 1.00 0.00 H new ATOM 487 N ASP A 34 -14.750 14.071 -4.722 1.00 0.00 N ATOM 488 CA ASP A 34 -14.468 15.521 -4.959 1.00 0.00 C ATOM 489 C ASP A 34 -13.383 15.888 -3.970 1.00 0.00 C ATOM 490 O ASP A 34 -12.418 16.528 -4.320 1.00 0.00 O ATOM 491 CB ASP A 34 -15.721 16.353 -4.690 1.00 0.00 C ATOM 492 CG ASP A 34 -16.854 15.998 -5.670 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.284 14.856 -5.621 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.229 16.889 -6.413 1.00 0.00 O ATOM 0 H ASP A 34 -15.186 13.873 -3.821 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.164 15.711 -5.988 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.058 16.186 -3.667 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.481 17.413 -4.777 1.00 0.00 H new ATOM 499 N VAL A 35 -13.573 15.470 -2.748 1.00 0.00 N ATOM 500 CA VAL A 35 -12.579 15.746 -1.671 1.00 0.00 C ATOM 501 C VAL A 35 -11.285 15.107 -2.165 1.00 0.00 C ATOM 502 O VAL A 35 -10.212 15.593 -1.883 1.00 0.00 O ATOM 503 CB VAL A 35 -13.035 15.073 -0.347 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.932 15.193 0.734 1.00 0.00 C ATOM 505 CG2 VAL A 35 -14.308 15.740 0.199 1.00 0.00 C ATOM 0 H VAL A 35 -14.390 14.939 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.464 16.811 -1.472 1.00 0.00 H new ATOM 0 HB VAL A 35 -13.232 14.024 -0.570 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -12.270 14.716 1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -11.024 14.702 0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.724 16.246 0.927 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.606 15.250 1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -14.112 16.795 0.392 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.110 15.648 -0.534 1.00 0.00 H new ATOM 515 N ALA A 36 -11.471 14.037 -2.896 1.00 0.00 N ATOM 516 CA ALA A 36 -10.364 13.248 -3.480 1.00 0.00 C ATOM 517 C ALA A 36 -9.886 13.815 -4.816 1.00 0.00 C ATOM 518 O ALA A 36 -8.696 13.964 -4.986 1.00 0.00 O ATOM 519 CB ALA A 36 -10.875 11.828 -3.647 1.00 0.00 C ATOM 0 H ALA A 36 -12.396 13.668 -3.117 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.498 13.283 -2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.089 11.207 -4.077 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.163 11.428 -2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.740 11.828 -4.310 1.00 0.00 H new ATOM 525 N LYS A 37 -10.771 14.121 -5.732 1.00 0.00 N ATOM 526 CA LYS A 37 -10.289 14.676 -7.035 1.00 0.00 C ATOM 527 C LYS A 37 -9.922 16.151 -6.974 1.00 0.00 C ATOM 528 O LYS A 37 -9.309 16.647 -7.894 1.00 0.00 O ATOM 529 CB LYS A 37 -11.350 14.553 -8.118 1.00 0.00 C ATOM 530 CG LYS A 37 -11.408 13.135 -8.679 1.00 0.00 C ATOM 531 CD LYS A 37 -12.435 13.097 -9.837 1.00 0.00 C ATOM 532 CE LYS A 37 -12.049 14.101 -10.966 1.00 0.00 C ATOM 533 NZ LYS A 37 -12.928 13.919 -12.155 1.00 0.00 N ATOM 0 H LYS A 37 -11.781 14.015 -5.640 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.401 14.086 -7.262 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.323 14.825 -7.709 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.135 15.256 -8.923 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.425 12.830 -9.037 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.695 12.432 -7.897 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.488 12.088 -10.246 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.427 13.339 -9.455 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.136 15.123 -10.596 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.008 13.953 -11.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.655 14.596 -12.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.825 12.950 -12.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.918 14.084 -11.883 1.00 0.00 H new ATOM 547 N LYS A 38 -10.264 16.825 -5.915 1.00 0.00 N ATOM 548 CA LYS A 38 -9.938 18.270 -5.833 1.00 0.00 C ATOM 549 C LYS A 38 -8.603 18.292 -5.143 1.00 0.00 C ATOM 550 O LYS A 38 -7.663 18.906 -5.603 1.00 0.00 O ATOM 551 CB LYS A 38 -11.056 18.960 -5.029 1.00 0.00 C ATOM 552 CG LYS A 38 -10.814 20.479 -5.001 1.00 0.00 C ATOM 553 CD LYS A 38 -12.121 21.253 -4.693 1.00 0.00 C ATOM 554 CE LYS A 38 -13.106 21.151 -5.887 1.00 0.00 C ATOM 555 NZ LYS A 38 -12.476 21.693 -7.126 1.00 0.00 N ATOM 0 H LYS A 38 -10.753 16.439 -5.107 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.879 18.796 -6.786 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.026 18.745 -5.478 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.081 18.567 -4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.063 20.716 -4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.415 20.803 -5.962 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.587 20.849 -3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.892 22.299 -4.491 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.394 20.111 -6.042 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.018 21.704 -5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.218 21.967 -7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -11.901 22.526 -6.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.870 20.965 -7.554 1.00 0.00 H new ATOM 569 N LEU A 39 -8.562 17.589 -4.050 1.00 0.00 N ATOM 570 CA LEU A 39 -7.311 17.508 -3.266 1.00 0.00 C ATOM 571 C LEU A 39 -6.240 16.895 -4.200 1.00 0.00 C ATOM 572 O LEU A 39 -5.164 17.430 -4.368 1.00 0.00 O ATOM 573 CB LEU A 39 -7.692 16.664 -2.086 1.00 0.00 C ATOM 574 CG LEU A 39 -6.513 16.256 -1.303 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.788 17.451 -0.677 1.00 0.00 C ATOM 576 CD2 LEU A 39 -6.989 15.338 -0.177 1.00 0.00 C ATOM 0 H LEU A 39 -9.348 17.065 -3.666 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.888 18.446 -2.906 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.378 17.220 -1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.225 15.777 -2.430 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.815 15.756 -1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.926 17.098 -0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.452 18.126 -1.464 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.468 17.981 -0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.134 15.020 0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.694 15.875 0.457 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.479 14.463 -0.604 1.00 0.00 H new ATOM 588 N GLY A 40 -6.592 15.780 -4.783 1.00 0.00 N ATOM 589 CA GLY A 40 -5.693 15.046 -5.719 1.00 0.00 C ATOM 590 C GLY A 40 -5.171 15.940 -6.837 1.00 0.00 C ATOM 591 O GLY A 40 -4.019 15.850 -7.214 1.00 0.00 O ATOM 0 H GLY A 40 -7.498 15.333 -4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.851 14.634 -5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.232 14.203 -6.152 1.00 0.00 H new ATOM 595 N GLU A 41 -6.025 16.789 -7.348 1.00 0.00 N ATOM 596 CA GLU A 41 -5.585 17.692 -8.445 1.00 0.00 C ATOM 597 C GLU A 41 -4.561 18.671 -7.895 1.00 0.00 C ATOM 598 O GLU A 41 -3.502 18.825 -8.470 1.00 0.00 O ATOM 599 CB GLU A 41 -6.794 18.432 -8.980 1.00 0.00 C ATOM 600 CG GLU A 41 -7.585 17.491 -9.927 1.00 0.00 C ATOM 601 CD GLU A 41 -9.003 18.018 -10.266 1.00 0.00 C ATOM 602 OE1 GLU A 41 -9.357 19.104 -9.831 1.00 0.00 O ATOM 603 OE2 GLU A 41 -9.673 17.272 -10.962 1.00 0.00 O ATOM 0 H GLU A 41 -6.996 16.893 -7.055 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.129 17.122 -9.255 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.430 18.759 -8.157 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.480 19.328 -9.516 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.023 17.360 -10.851 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.671 16.508 -9.464 1.00 0.00 H new ATOM 610 N MET A 42 -4.900 19.298 -6.795 1.00 0.00 N ATOM 611 CA MET A 42 -3.956 20.279 -6.183 1.00 0.00 C ATOM 612 C MET A 42 -2.626 19.627 -5.890 1.00 0.00 C ATOM 613 O MET A 42 -1.604 20.255 -6.048 1.00 0.00 O ATOM 614 CB MET A 42 -4.539 20.816 -4.914 1.00 0.00 C ATOM 615 CG MET A 42 -5.774 21.633 -5.306 1.00 0.00 C ATOM 616 SD MET A 42 -6.402 22.853 -4.125 1.00 0.00 S ATOM 617 CE MET A 42 -8.091 22.217 -4.026 1.00 0.00 C ATOM 0 H MET A 42 -5.783 19.173 -6.299 1.00 0.00 H new ATOM 0 HA MET A 42 -3.798 21.094 -6.889 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.811 20.004 -4.239 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.815 21.438 -4.389 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.547 22.155 -6.235 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.581 20.933 -5.523 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.676 22.842 -3.351 1.00 0.00 H new ATOM 0 HE2 MET A 42 -8.544 22.231 -5.018 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.073 21.194 -3.649 1.00 0.00 H new ATOM 627 N TRP A 43 -2.683 18.398 -5.447 1.00 0.00 N ATOM 628 CA TRP A 43 -1.445 17.636 -5.144 1.00 0.00 C ATOM 629 C TRP A 43 -0.542 17.689 -6.381 1.00 0.00 C ATOM 630 O TRP A 43 0.653 17.889 -6.274 1.00 0.00 O ATOM 631 CB TRP A 43 -1.838 16.214 -4.824 1.00 0.00 C ATOM 632 CG TRP A 43 -0.610 15.343 -4.975 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.406 14.501 -6.012 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.421 15.275 -4.122 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.755 13.966 -5.716 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.341 14.362 -4.598 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.649 15.946 -2.930 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.499 14.109 -3.881 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.808 15.697 -2.201 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.736 14.775 -2.681 1.00 0.00 C ATOM 0 H TRP A 43 -3.550 17.887 -5.281 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.908 18.056 -4.293 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.230 16.146 -3.809 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.629 15.877 -5.495 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.038 14.315 -6.868 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.189 13.272 -6.324 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.073 16.662 -2.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.219 13.395 -4.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.987 16.215 -1.270 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.639 14.577 -2.123 1.00 0.00 H new ATOM 651 N ASN A 44 -1.177 17.513 -7.513 1.00 0.00 N ATOM 652 CA ASN A 44 -0.422 17.538 -8.806 1.00 0.00 C ATOM 653 C ASN A 44 -0.051 18.981 -9.218 1.00 0.00 C ATOM 654 O ASN A 44 0.343 19.238 -10.339 1.00 0.00 O ATOM 655 CB ASN A 44 -1.283 16.892 -9.921 1.00 0.00 C ATOM 656 CG ASN A 44 -1.647 15.451 -9.541 1.00 0.00 C ATOM 657 OD1 ASN A 44 -2.905 15.101 -9.510 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -0.793 14.629 -9.272 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.181 17.354 -7.599 1.00 0.00 H new ATOM 0 HA ASN A 44 0.501 16.975 -8.668 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.191 17.476 -10.074 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.736 16.900 -10.864 1.00 0.00 H new ATOM 0 HD21 ASN A 44 0.192 14.892 -9.293 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.062 13.677 -9.025 1.00 0.00 H new ATOM 665 N ASN A 45 -0.202 19.866 -8.265 1.00 0.00 N ATOM 666 CA ASN A 45 0.095 21.323 -8.419 1.00 0.00 C ATOM 667 C ASN A 45 0.465 21.881 -7.024 1.00 0.00 C ATOM 668 O ASN A 45 0.213 23.044 -6.763 1.00 0.00 O ATOM 669 CB ASN A 45 -1.149 22.089 -8.919 1.00 0.00 C ATOM 670 CG ASN A 45 -1.788 21.428 -10.135 1.00 0.00 C ATOM 671 OD1 ASN A 45 -1.242 21.397 -11.220 1.00 0.00 O ATOM 672 ND2 ASN A 45 -2.962 20.883 -9.968 1.00 0.00 N ATOM 0 H ASN A 45 -0.539 19.620 -7.334 1.00 0.00 H new ATOM 0 HA ASN A 45 0.904 21.448 -9.139 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.882 22.150 -8.115 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.866 23.111 -9.171 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.428 20.426 -10.752 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.413 20.914 -9.054 1.00 0.00 H new ATOM 679 N THR A 46 1.054 21.083 -6.159 1.00 0.00 N ATOM 680 CA THR A 46 1.401 21.627 -4.803 1.00 0.00 C ATOM 681 C THR A 46 2.605 22.561 -4.935 1.00 0.00 C ATOM 682 O THR A 46 2.605 23.656 -4.408 1.00 0.00 O ATOM 683 CB THR A 46 1.698 20.421 -3.840 1.00 0.00 C ATOM 684 OG1 THR A 46 2.035 21.027 -2.597 1.00 0.00 O ATOM 685 CG2 THR A 46 2.921 19.557 -4.217 1.00 0.00 C ATOM 0 H THR A 46 1.303 20.108 -6.325 1.00 0.00 H new ATOM 0 HA THR A 46 0.575 22.202 -4.385 1.00 0.00 H new ATOM 0 HB THR A 46 0.828 19.765 -3.857 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.234 20.331 -1.937 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.037 18.754 -3.489 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.773 19.130 -5.209 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.818 20.177 -4.219 1.00 0.00 H new ATOM 693 N ALA A 47 3.584 22.077 -5.648 1.00 0.00 N ATOM 694 CA ALA A 47 4.844 22.828 -5.901 1.00 0.00 C ATOM 695 C ALA A 47 5.712 21.953 -6.792 1.00 0.00 C ATOM 696 O ALA A 47 6.197 22.387 -7.818 1.00 0.00 O ATOM 697 CB ALA A 47 5.606 23.092 -4.598 1.00 0.00 C ATOM 0 H ALA A 47 3.559 21.154 -6.082 1.00 0.00 H new ATOM 0 HA ALA A 47 4.610 23.788 -6.361 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.521 23.642 -4.817 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.982 23.679 -3.924 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.858 22.143 -4.125 1.00 0.00 H new ATOM 703 N ALA A 48 5.840 20.743 -6.301 1.00 0.00 N ATOM 704 CA ALA A 48 6.627 19.612 -6.891 1.00 0.00 C ATOM 705 C ALA A 48 7.808 19.498 -5.932 1.00 0.00 C ATOM 706 O ALA A 48 8.284 18.420 -5.628 1.00 0.00 O ATOM 707 CB ALA A 48 7.158 19.914 -8.311 1.00 0.00 C ATOM 0 H ALA A 48 5.383 20.475 -5.429 1.00 0.00 H new ATOM 0 HA ALA A 48 6.019 18.714 -6.997 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.719 19.055 -8.680 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.319 20.114 -8.978 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.811 20.786 -8.277 1.00 0.00 H new ATOM 713 N ASP A 49 8.216 20.665 -5.484 1.00 0.00 N ATOM 714 CA ASP A 49 9.352 20.795 -4.534 1.00 0.00 C ATOM 715 C ASP A 49 8.789 20.609 -3.111 1.00 0.00 C ATOM 716 O ASP A 49 9.477 20.807 -2.128 1.00 0.00 O ATOM 717 CB ASP A 49 9.971 22.198 -4.681 1.00 0.00 C ATOM 718 CG ASP A 49 10.331 22.496 -6.153 1.00 0.00 C ATOM 719 OD1 ASP A 49 9.399 22.680 -6.923 1.00 0.00 O ATOM 720 OD2 ASP A 49 11.520 22.522 -6.424 1.00 0.00 O ATOM 0 H ASP A 49 7.791 21.553 -5.750 1.00 0.00 H new ATOM 0 HA ASP A 49 10.123 20.051 -4.734 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.270 22.948 -4.316 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.866 22.271 -4.063 1.00 0.00 H new ATOM 725 N ASP A 50 7.534 20.227 -3.069 1.00 0.00 N ATOM 726 CA ASP A 50 6.791 19.980 -1.799 1.00 0.00 C ATOM 727 C ASP A 50 6.306 18.536 -1.835 1.00 0.00 C ATOM 728 O ASP A 50 5.928 17.992 -0.813 1.00 0.00 O ATOM 729 CB ASP A 50 5.599 20.947 -1.701 1.00 0.00 C ATOM 730 CG ASP A 50 6.100 22.348 -1.285 1.00 0.00 C ATOM 731 OD1 ASP A 50 6.965 22.869 -1.971 1.00 0.00 O ATOM 732 OD2 ASP A 50 5.582 22.825 -0.290 1.00 0.00 O ATOM 0 H ASP A 50 6.973 20.070 -3.906 1.00 0.00 H new ATOM 0 HA ASP A 50 7.429 20.144 -0.930 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.084 21.004 -2.660 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.877 20.577 -0.973 1.00 0.00 H new ATOM 737 N LYS A 51 6.332 17.949 -3.009 1.00 0.00 N ATOM 738 CA LYS A 51 5.883 16.537 -3.136 1.00 0.00 C ATOM 739 C LYS A 51 7.090 15.724 -2.745 1.00 0.00 C ATOM 740 O LYS A 51 6.965 14.900 -1.876 1.00 0.00 O ATOM 741 CB LYS A 51 5.533 16.112 -4.567 1.00 0.00 C ATOM 742 CG LYS A 51 4.325 16.870 -5.090 1.00 0.00 C ATOM 743 CD LYS A 51 3.685 16.063 -6.244 1.00 0.00 C ATOM 744 CE LYS A 51 3.404 16.923 -7.448 1.00 0.00 C ATOM 745 NZ LYS A 51 4.674 17.317 -8.118 1.00 0.00 N ATOM 0 H LYS A 51 6.643 18.388 -3.875 1.00 0.00 H new ATOM 0 HA LYS A 51 4.986 16.401 -2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.387 16.290 -5.220 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.331 15.041 -4.591 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.601 17.022 -4.290 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.623 17.858 -5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.350 15.248 -6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.756 15.610 -5.898 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.770 16.381 -8.149 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.855 17.814 -7.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.679 18.345 -8.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.480 17.055 -7.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.751 16.827 -9.032 1.00 0.00 H new ATOM 759 N GLN A 52 8.200 15.975 -3.400 1.00 0.00 N ATOM 760 CA GLN A 52 9.486 15.256 -3.127 1.00 0.00 C ATOM 761 C GLN A 52 9.567 14.587 -1.733 1.00 0.00 C ATOM 762 O GLN A 52 9.732 13.387 -1.690 1.00 0.00 O ATOM 763 CB GLN A 52 10.654 16.278 -3.314 1.00 0.00 C ATOM 764 CG GLN A 52 11.852 15.609 -4.034 1.00 0.00 C ATOM 765 CD GLN A 52 11.514 15.239 -5.495 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.331 15.486 -5.992 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.343 14.709 -6.207 1.00 0.00 N flip ATOM 0 H GLN A 52 8.268 16.674 -4.139 1.00 0.00 H new ATOM 0 HA GLN A 52 9.555 14.428 -3.833 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.307 17.134 -3.893 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.972 16.657 -2.343 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.707 16.285 -4.019 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.146 14.711 -3.491 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.274 14.506 -5.842 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.109 14.467 -7.170 1.00 0.00 H new ATOM 776 N PRO A 53 9.446 15.322 -0.645 1.00 0.00 N ATOM 777 CA PRO A 53 9.433 14.746 0.736 1.00 0.00 C ATOM 778 C PRO A 53 8.436 13.595 0.940 1.00 0.00 C ATOM 779 O PRO A 53 8.780 12.549 1.453 1.00 0.00 O ATOM 780 CB PRO A 53 9.134 15.947 1.641 1.00 0.00 C ATOM 781 CG PRO A 53 8.420 16.930 0.686 1.00 0.00 C ATOM 782 CD PRO A 53 9.275 16.802 -0.578 1.00 0.00 C ATOM 0 HA PRO A 53 10.386 14.268 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.500 15.670 2.483 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.046 16.377 2.056 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.382 16.649 0.509 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.413 17.948 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.773 17.201 -1.459 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.227 17.325 -0.489 1.00 0.00 H new ATOM 790 N TYR A 54 7.230 13.854 0.511 1.00 0.00 N ATOM 791 CA TYR A 54 6.110 12.866 0.625 1.00 0.00 C ATOM 792 C TYR A 54 6.267 11.751 -0.410 1.00 0.00 C ATOM 793 O TYR A 54 6.175 10.583 -0.101 1.00 0.00 O ATOM 794 CB TYR A 54 4.779 13.598 0.396 1.00 0.00 C ATOM 795 CG TYR A 54 4.560 14.717 1.425 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.592 14.455 2.781 1.00 0.00 C ATOM 797 CD2 TYR A 54 4.328 16.013 1.005 1.00 0.00 C ATOM 798 CE1 TYR A 54 4.393 15.467 3.696 1.00 0.00 C ATOM 799 CE2 TYR A 54 4.129 17.025 1.921 1.00 0.00 C ATOM 800 CZ TYR A 54 4.160 16.759 3.274 1.00 0.00 C ATOM 801 OH TYR A 54 3.963 17.771 4.191 1.00 0.00 O ATOM 0 H TYR A 54 6.964 14.736 0.072 1.00 0.00 H new ATOM 0 HA TYR A 54 6.128 12.418 1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.764 14.020 -0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.957 12.885 0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.775 13.448 3.127 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.302 16.236 -0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 54 4.420 15.246 4.753 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.948 18.032 1.576 1.00 0.00 H new ATOM 0 HH TYR A 54 3.005 17.865 4.373 1.00 0.00 H new ATOM 811 N GLU A 55 6.496 12.167 -1.624 1.00 0.00 N ATOM 812 CA GLU A 55 6.677 11.230 -2.768 1.00 0.00 C ATOM 813 C GLU A 55 7.778 10.199 -2.481 1.00 0.00 C ATOM 814 O GLU A 55 7.557 9.006 -2.530 1.00 0.00 O ATOM 815 CB GLU A 55 7.018 12.079 -4.012 1.00 0.00 C ATOM 816 CG GLU A 55 6.093 11.682 -5.166 1.00 0.00 C ATOM 817 CD GLU A 55 6.493 12.430 -6.453 1.00 0.00 C ATOM 818 OE1 GLU A 55 6.394 13.648 -6.439 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.880 11.743 -7.384 1.00 0.00 O ATOM 0 H GLU A 55 6.567 13.152 -1.878 1.00 0.00 H new ATOM 0 HA GLU A 55 5.762 10.662 -2.935 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.902 13.139 -3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.059 11.926 -4.296 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.147 10.606 -5.331 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.059 11.914 -4.909 1.00 0.00 H new ATOM 826 N LYS A 56 8.945 10.705 -2.180 1.00 0.00 N ATOM 827 CA LYS A 56 10.108 9.830 -1.878 1.00 0.00 C ATOM 828 C LYS A 56 9.779 8.970 -0.646 1.00 0.00 C ATOM 829 O LYS A 56 10.327 7.897 -0.483 1.00 0.00 O ATOM 830 CB LYS A 56 11.331 10.740 -1.630 1.00 0.00 C ATOM 831 CG LYS A 56 12.617 9.889 -1.542 1.00 0.00 C ATOM 832 CD LYS A 56 13.838 10.835 -1.495 1.00 0.00 C ATOM 833 CE LYS A 56 15.143 10.016 -1.507 1.00 0.00 C ATOM 834 NZ LYS A 56 15.232 9.157 -0.292 1.00 0.00 N ATOM 0 H LYS A 56 9.141 11.705 -2.131 1.00 0.00 H new ATOM 0 HA LYS A 56 10.331 9.156 -2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.422 11.468 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.194 11.303 -0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.593 9.260 -0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.688 9.223 -2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.816 11.512 -2.349 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.795 11.452 -0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.181 9.395 -2.402 1.00 0.00 H new ATOM 0 HE3 LYS A 56 16.000 10.688 -1.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.189 8.756 -0.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.031 9.729 0.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.538 8.385 -0.361 1.00 0.00 H new ATOM 848 N LYS A 57 8.880 9.452 0.184 1.00 0.00 N ATOM 849 CA LYS A 57 8.524 8.659 1.399 1.00 0.00 C ATOM 850 C LYS A 57 7.737 7.452 0.872 1.00 0.00 C ATOM 851 O LYS A 57 8.121 6.324 1.108 1.00 0.00 O ATOM 852 CB LYS A 57 7.650 9.516 2.347 1.00 0.00 C ATOM 853 CG LYS A 57 7.897 9.037 3.787 1.00 0.00 C ATOM 854 CD LYS A 57 7.028 9.848 4.771 1.00 0.00 C ATOM 855 CE LYS A 57 7.494 9.572 6.216 1.00 0.00 C ATOM 856 NZ LYS A 57 7.462 8.110 6.514 1.00 0.00 N ATOM 0 H LYS A 57 8.390 10.340 0.074 1.00 0.00 H new ATOM 0 HA LYS A 57 9.400 8.348 1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.903 10.572 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.596 9.416 2.088 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.662 7.976 3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.951 9.151 4.041 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.106 10.912 4.549 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.979 9.574 4.657 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.505 9.954 6.356 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.852 10.105 6.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.563 7.962 7.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.557 7.710 6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.244 7.637 6.017 1.00 0.00 H new ATOM 870 N ALA A 58 6.657 7.728 0.177 1.00 0.00 N ATOM 871 CA ALA A 58 5.793 6.651 -0.413 1.00 0.00 C ATOM 872 C ALA A 58 6.710 5.581 -1.023 1.00 0.00 C ATOM 873 O ALA A 58 6.574 4.409 -0.741 1.00 0.00 O ATOM 874 CB ALA A 58 4.896 7.259 -1.498 1.00 0.00 C ATOM 0 H ALA A 58 6.331 8.676 -0.010 1.00 0.00 H new ATOM 0 HA ALA A 58 5.161 6.202 0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.267 6.480 -1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.266 8.032 -1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.517 7.698 -2.279 1.00 0.00 H new ATOM 880 N ALA A 59 7.620 6.040 -1.851 1.00 0.00 N ATOM 881 CA ALA A 59 8.600 5.128 -2.523 1.00 0.00 C ATOM 882 C ALA A 59 9.262 4.209 -1.477 1.00 0.00 C ATOM 883 O ALA A 59 9.158 3.002 -1.559 1.00 0.00 O ATOM 884 CB ALA A 59 9.658 5.989 -3.233 1.00 0.00 C ATOM 0 H ALA A 59 7.726 7.025 -2.093 1.00 0.00 H new ATOM 0 HA ALA A 59 8.091 4.499 -3.254 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.381 5.341 -3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.173 6.625 -3.974 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.171 6.612 -2.501 1.00 0.00 H new ATOM 890 N LYS A 60 9.924 4.813 -0.519 1.00 0.00 N ATOM 891 CA LYS A 60 10.620 4.068 0.574 1.00 0.00 C ATOM 892 C LYS A 60 9.699 2.999 1.183 1.00 0.00 C ATOM 893 O LYS A 60 10.109 1.882 1.416 1.00 0.00 O ATOM 894 CB LYS A 60 11.064 5.089 1.645 1.00 0.00 C ATOM 895 CG LYS A 60 12.002 4.395 2.650 1.00 0.00 C ATOM 896 CD LYS A 60 12.527 5.437 3.659 1.00 0.00 C ATOM 897 CE LYS A 60 13.586 4.788 4.569 1.00 0.00 C ATOM 898 NZ LYS A 60 14.763 4.352 3.761 1.00 0.00 N ATOM 0 H LYS A 60 10.012 5.827 -0.450 1.00 0.00 H new ATOM 0 HA LYS A 60 11.490 3.549 0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.574 5.929 1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.194 5.494 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.470 3.601 3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.835 3.928 2.125 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.959 6.286 3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.704 5.823 4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 60 13.903 5.497 5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 60 13.155 3.932 5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 15.596 4.268 4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 14.562 3.430 3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 14.953 5.054 3.017 1.00 0.00 H new ATOM 912 N LEU A 61 8.467 3.367 1.429 1.00 0.00 N ATOM 913 CA LEU A 61 7.528 2.368 2.019 1.00 0.00 C ATOM 914 C LEU A 61 7.257 1.266 0.989 1.00 0.00 C ATOM 915 O LEU A 61 7.397 0.113 1.340 1.00 0.00 O ATOM 916 CB LEU A 61 6.251 3.118 2.439 1.00 0.00 C ATOM 917 CG LEU A 61 6.669 4.292 3.391 1.00 0.00 C ATOM 918 CD1 LEU A 61 5.418 4.942 3.971 1.00 0.00 C ATOM 919 CD2 LEU A 61 7.631 3.832 4.533 1.00 0.00 C ATOM 0 H LEU A 61 8.078 4.293 1.252 1.00 0.00 H new ATOM 0 HA LEU A 61 7.947 1.883 2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.731 3.505 1.563 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.562 2.443 2.946 1.00 0.00 H new ATOM 0 HG LEU A 61 7.224 5.018 2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.706 5.758 4.633 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.802 5.332 3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.851 4.201 4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.886 4.686 5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.139 3.071 5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.540 3.417 4.098 1.00 0.00 H new ATOM 931 N LYS A 62 6.882 1.596 -0.228 1.00 0.00 N ATOM 932 CA LYS A 62 6.630 0.513 -1.247 1.00 0.00 C ATOM 933 C LYS A 62 7.846 -0.437 -1.226 1.00 0.00 C ATOM 934 O LYS A 62 7.696 -1.637 -1.224 1.00 0.00 O ATOM 935 CB LYS A 62 6.490 1.080 -2.681 1.00 0.00 C ATOM 936 CG LYS A 62 5.744 -0.028 -3.501 1.00 0.00 C ATOM 937 CD LYS A 62 6.374 -0.285 -4.880 1.00 0.00 C ATOM 938 CE LYS A 62 6.359 0.984 -5.737 1.00 0.00 C ATOM 939 NZ LYS A 62 6.786 0.644 -7.123 1.00 0.00 N ATOM 0 H LYS A 62 6.741 2.550 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 62 5.698 0.008 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.927 2.013 -2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.467 1.297 -3.114 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.744 -0.956 -2.930 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.703 0.265 -3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.400 -0.632 -4.756 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.829 -1.079 -5.390 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.359 1.418 -5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.027 1.733 -5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.778 1.503 -7.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.747 0.248 -7.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.132 -0.057 -7.526 1.00 0.00 H new