USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 355 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 12 CYS SG : rot 148:sc= 0.924 USER MOD Set 1.2: A 15 CYS SG : rot -53:sc= 0.909 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.7 X(o=0.23,f=0.16) USER MOD Set 1.4: A 35 CYS SG : rot 124:sc= 0.106 USER MOD Set 2.1: A 24 CYS SG : rot 144:sc= 2.07 USER MOD Set 2.2: A 26 THR OG1 : rot 77:sc= 1.25 USER MOD Set 2.3: A 27 CYS SG : rot -51:sc= 1.06 USER MOD Set 2.4: A 50 CYS SG : rot -136:sc= 1.31 USER MOD Set 2.5: A 53 CYS SG : rot 86:sc= 0.332 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 0:sc= -0.778 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.181 0.739 5.887 1.00 0.00 N ATOM 84 CA GLU A 9 -6.420 2.087 5.384 1.00 0.00 C ATOM 85 C GLU A 9 -7.424 2.069 4.235 1.00 0.00 C ATOM 86 O GLU A 9 -7.924 1.012 3.850 1.00 0.00 O ATOM 87 CB GLU A 9 -5.108 2.722 4.920 1.00 0.00 C ATOM 88 CG GLU A 9 -3.957 2.522 5.892 1.00 0.00 C ATOM 89 CD GLU A 9 -2.659 3.125 5.391 1.00 0.00 C ATOM 90 OE1 GLU A 9 -2.628 3.588 4.232 1.00 0.00 O ATOM 91 OE2 GLU A 9 -1.675 3.135 6.160 1.00 0.00 O ATOM 0 HA GLU A 9 -6.836 2.682 6.197 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.833 2.301 3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.264 3.790 4.770 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.215 2.970 6.852 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.814 1.455 6.066 1.00 0.00 H new ATOM 98 N ASP A 10 -7.716 3.246 3.694 1.00 0.00 N ATOM 99 CA ASP A 10 -8.659 3.367 2.589 1.00 0.00 C ATOM 100 C ASP A 10 -8.189 4.415 1.585 1.00 0.00 C ATOM 101 O ASP A 10 -8.995 5.008 0.867 1.00 0.00 O ATOM 102 CB ASP A 10 -10.048 3.733 3.114 1.00 0.00 C ATOM 103 CG ASP A 10 -10.575 2.721 4.112 1.00 0.00 C ATOM 104 OD1 ASP A 10 -10.480 1.507 3.833 1.00 0.00 O ATOM 105 OD2 ASP A 10 -11.083 3.142 5.172 1.00 0.00 O ATOM 0 H ASP A 10 -7.313 4.131 4.003 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.712 2.403 2.083 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.008 4.716 3.584 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.742 3.808 2.276 1.00 0.00 H new ATOM 110 N PHE A 11 -6.880 4.640 1.541 1.00 0.00 N ATOM 111 CA PHE A 11 -6.303 5.618 0.627 1.00 0.00 C ATOM 112 C PHE A 11 -4.926 5.167 0.147 1.00 0.00 C ATOM 113 O PHE A 11 -4.138 4.616 0.915 1.00 0.00 O ATOM 114 CB PHE A 11 -6.195 6.984 1.308 1.00 0.00 C ATOM 115 CG PHE A 11 -7.443 7.388 2.040 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.516 7.937 1.356 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.543 7.220 3.412 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.665 8.310 2.027 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.689 7.592 4.088 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.752 8.136 3.395 1.00 0.00 C ATOM 0 H PHE A 11 -6.199 4.158 2.128 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.961 5.702 -0.238 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.361 6.967 2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.963 7.739 0.556 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.453 8.075 0.287 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.715 6.793 3.959 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.494 8.737 1.483 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.753 7.457 5.158 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.650 8.425 3.921 1.00 0.00 H new ATOM 130 N CYS A 12 -4.645 5.405 -1.130 1.00 0.00 N ATOM 131 CA CYS A 12 -3.365 5.023 -1.715 1.00 0.00 C ATOM 132 C CYS A 12 -2.204 5.555 -0.880 1.00 0.00 C ATOM 133 O CYS A 12 -2.230 6.697 -0.420 1.00 0.00 O ATOM 134 CB CYS A 12 -3.259 5.547 -3.149 1.00 0.00 C ATOM 135 SG CYS A 12 -1.789 4.959 -4.049 1.00 0.00 S ATOM 0 H CYS A 12 -5.286 5.860 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.311 3.934 -1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.152 5.250 -3.700 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.246 6.637 -3.126 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.074 4.834 -5.311 1.00 0.00 H new ATOM 140 N SER A 13 -1.188 4.720 -0.689 1.00 0.00 N ATOM 141 CA SER A 13 -0.020 5.105 0.094 1.00 0.00 C ATOM 142 C SER A 13 1.092 5.628 -0.811 1.00 0.00 C ATOM 143 O SER A 13 2.272 5.370 -0.577 1.00 0.00 O ATOM 144 CB SER A 13 0.489 3.915 0.909 1.00 0.00 C ATOM 145 OG SER A 13 0.810 4.303 2.233 1.00 0.00 O ATOM 0 H SER A 13 -1.150 3.773 -1.066 1.00 0.00 H new ATOM 0 HA SER A 13 -0.317 5.903 0.775 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.270 3.133 0.930 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.370 3.491 0.427 1.00 0.00 H new ATOM 0 HG SER A 13 1.131 3.524 2.733 1.00 0.00 H new ATOM 151 N VAL A 14 0.705 6.366 -1.847 1.00 0.00 N ATOM 152 CA VAL A 14 1.667 6.927 -2.788 1.00 0.00 C ATOM 153 C VAL A 14 1.170 8.251 -3.358 1.00 0.00 C ATOM 154 O VAL A 14 1.917 9.227 -3.433 1.00 0.00 O ATOM 155 CB VAL A 14 1.950 5.955 -3.948 1.00 0.00 C ATOM 156 CG1 VAL A 14 2.960 6.556 -4.914 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.441 4.618 -3.415 1.00 0.00 C ATOM 0 H VAL A 14 -0.268 6.589 -2.056 1.00 0.00 H new ATOM 0 HA VAL A 14 2.590 7.097 -2.234 1.00 0.00 H new ATOM 0 HB VAL A 14 1.020 5.785 -4.491 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.148 5.855 -5.727 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.565 7.487 -5.321 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.892 6.758 -4.387 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.636 3.943 -4.249 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.359 4.768 -2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.680 4.183 -2.767 1.00 0.00 H new ATOM 167 N CYS A 15 -0.097 8.278 -3.758 1.00 0.00 N ATOM 168 CA CYS A 15 -0.696 9.482 -4.321 1.00 0.00 C ATOM 169 C CYS A 15 -1.824 9.996 -3.432 1.00 0.00 C ATOM 170 O CYS A 15 -2.153 11.182 -3.452 1.00 0.00 O ATOM 171 CB CYS A 15 -1.228 9.202 -5.728 1.00 0.00 C ATOM 172 SG CYS A 15 -2.604 8.009 -5.779 1.00 0.00 S ATOM 0 H CYS A 15 -0.729 7.479 -3.703 1.00 0.00 H new ATOM 0 HA CYS A 15 0.076 10.249 -4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.558 10.140 -6.173 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.412 8.826 -6.345 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.256 6.918 -5.163 1.00 0.00 H new ATOM 177 N ARG A 16 -2.414 9.094 -2.653 1.00 0.00 N ATOM 178 CA ARG A 16 -3.505 9.456 -1.757 1.00 0.00 C ATOM 179 C ARG A 16 -4.704 9.979 -2.544 1.00 0.00 C ATOM 180 O ARG A 16 -4.844 11.184 -2.755 1.00 0.00 O ATOM 181 CB ARG A 16 -3.041 10.512 -0.753 1.00 0.00 C ATOM 182 CG ARG A 16 -2.660 9.938 0.602 1.00 0.00 C ATOM 183 CD ARG A 16 -1.658 10.827 1.322 1.00 0.00 C ATOM 184 NE ARG A 16 -0.399 10.938 0.590 1.00 0.00 N ATOM 185 CZ ARG A 16 0.677 11.552 1.068 1.00 0.00 C ATOM 186 NH1 ARG A 16 0.648 12.107 2.272 1.00 0.00 N ATOM 187 NH2 ARG A 16 1.786 11.611 0.342 1.00 0.00 N ATOM 0 H ARG A 16 -2.154 8.108 -2.625 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.809 8.560 -1.216 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.184 11.043 -1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.835 11.246 -0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.554 9.825 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.236 8.942 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.087 11.820 1.458 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.465 10.424 2.316 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.343 10.521 -0.339 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.202 12.063 2.834 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.476 12.578 2.637 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.813 11.185 -0.584 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.612 12.083 0.710 1.00 0.00 H new ATOM 201 N LYS A 17 -5.565 9.064 -2.977 1.00 0.00 N ATOM 202 CA LYS A 17 -6.752 9.432 -3.740 1.00 0.00 C ATOM 203 C LYS A 17 -7.942 8.561 -3.347 1.00 0.00 C ATOM 204 O LYS A 17 -7.822 7.673 -2.504 1.00 0.00 O ATOM 205 CB LYS A 17 -6.481 9.297 -5.240 1.00 0.00 C ATOM 206 CG LYS A 17 -5.898 10.552 -5.867 1.00 0.00 C ATOM 207 CD LYS A 17 -5.455 10.304 -7.299 1.00 0.00 C ATOM 208 CE LYS A 17 -6.499 10.784 -8.296 1.00 0.00 C ATOM 209 NZ LYS A 17 -7.232 9.648 -8.921 1.00 0.00 N ATOM 0 H LYS A 17 -5.463 8.063 -2.813 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.993 10.470 -3.513 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.794 8.466 -5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.412 9.046 -5.748 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.641 11.349 -5.848 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.048 10.894 -5.276 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.511 10.817 -7.483 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.273 9.239 -7.445 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.208 11.440 -7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.014 11.375 -9.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.934 10.016 -9.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.559 9.035 -9.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.715 9.098 -8.182 1.00 0.00 H new ATOM 223 N SER A 18 -9.089 8.821 -3.966 1.00 0.00 N ATOM 224 CA SER A 18 -10.301 8.063 -3.680 1.00 0.00 C ATOM 225 C SER A 18 -10.580 7.047 -4.783 1.00 0.00 C ATOM 226 O SER A 18 -10.295 7.291 -5.954 1.00 0.00 O ATOM 227 CB SER A 18 -11.495 9.007 -3.527 1.00 0.00 C ATOM 228 OG SER A 18 -11.894 9.531 -4.782 1.00 0.00 O ATOM 0 H SER A 18 -9.204 9.551 -4.669 1.00 0.00 H new ATOM 0 HA SER A 18 -10.150 7.525 -2.744 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.329 8.473 -3.070 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.233 9.824 -2.855 1.00 0.00 H new ATOM 0 HG SER A 18 -12.660 10.130 -4.658 1.00 0.00 H new ATOM 234 N GLY A 19 -11.139 5.903 -4.398 1.00 0.00 N ATOM 235 CA GLY A 19 -11.447 4.866 -5.365 1.00 0.00 C ATOM 236 C GLY A 19 -11.118 3.478 -4.851 1.00 0.00 C ATOM 237 O GLY A 19 -10.962 3.277 -3.647 1.00 0.00 O ATOM 0 H GLY A 19 -11.384 5.677 -3.434 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.506 4.914 -5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.889 5.052 -6.283 1.00 0.00 H new ATOM 241 N GLN A 20 -11.015 2.519 -5.766 1.00 0.00 N ATOM 242 CA GLN A 20 -10.705 1.143 -5.397 1.00 0.00 C ATOM 243 C GLN A 20 -9.216 0.977 -5.113 1.00 0.00 C ATOM 244 O GLN A 20 -8.371 1.430 -5.887 1.00 0.00 O ATOM 245 CB GLN A 20 -11.133 0.186 -6.511 1.00 0.00 C ATOM 246 CG GLN A 20 -10.361 0.375 -7.806 1.00 0.00 C ATOM 247 CD GLN A 20 -11.232 0.204 -9.036 1.00 0.00 C ATOM 248 OE1 GLN A 20 -11.459 -0.913 -9.500 1.00 0.00 O ATOM 249 NE2 GLN A 20 -11.725 1.315 -9.570 1.00 0.00 N ATOM 0 H GLN A 20 -11.142 2.670 -6.767 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.258 0.904 -4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.003 -0.840 -6.167 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -12.196 0.324 -6.708 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.915 1.370 -7.817 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.541 -0.342 -7.844 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.511 2.220 -9.152 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.318 1.263 -10.398 1.00 0.00 H new ATOM 258 N LEU A 21 -8.900 0.326 -3.999 1.00 0.00 N ATOM 259 CA LEU A 21 -7.511 0.101 -3.612 1.00 0.00 C ATOM 260 C LEU A 21 -7.271 -1.367 -3.276 1.00 0.00 C ATOM 261 O LEU A 21 -8.163 -2.055 -2.778 1.00 0.00 O ATOM 262 CB LEU A 21 -7.147 0.977 -2.412 1.00 0.00 C ATOM 263 CG LEU A 21 -6.419 2.283 -2.731 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.835 3.377 -1.760 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.912 2.077 -2.691 1.00 0.00 C ATOM 0 H LEU A 21 -9.586 -0.055 -3.348 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.876 0.370 -4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.063 1.217 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.523 0.392 -1.737 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.697 2.595 -3.738 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.307 4.299 -2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.909 3.543 -1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.588 3.074 -0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.410 3.017 -2.920 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.617 1.741 -1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.628 1.325 -3.427 1.00 0.00 H new ATOM 277 N LEU A 22 -6.061 -1.841 -3.550 1.00 0.00 N ATOM 278 CA LEU A 22 -5.702 -3.228 -3.275 1.00 0.00 C ATOM 279 C LEU A 22 -5.389 -3.426 -1.795 1.00 0.00 C ATOM 280 O LEU A 22 -4.988 -2.489 -1.105 1.00 0.00 O ATOM 281 CB LEU A 22 -4.497 -3.641 -4.122 1.00 0.00 C ATOM 282 CG LEU A 22 -4.390 -5.130 -4.456 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.612 -5.591 -5.235 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.118 -5.410 -5.241 1.00 0.00 C ATOM 0 H LEU A 22 -5.312 -1.285 -3.962 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.554 -3.856 -3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.526 -3.081 -5.056 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.590 -3.340 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.347 -5.690 -3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.518 -6.653 -5.464 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.508 -5.426 -4.637 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.686 -5.025 -6.163 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.058 -6.474 -5.470 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.130 -4.839 -6.170 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.252 -5.118 -4.647 1.00 0.00 H new ATOM 296 N MET A 23 -5.574 -4.652 -1.315 1.00 0.00 N ATOM 297 CA MET A 23 -5.308 -4.973 0.082 1.00 0.00 C ATOM 298 C MET A 23 -4.248 -6.064 0.197 1.00 0.00 C ATOM 299 O MET A 23 -4.217 -7.000 -0.603 1.00 0.00 O ATOM 300 CB MET A 23 -6.595 -5.420 0.778 1.00 0.00 C ATOM 301 CG MET A 23 -7.780 -4.507 0.510 1.00 0.00 C ATOM 302 SD MET A 23 -9.203 -4.892 1.548 1.00 0.00 S ATOM 303 CE MET A 23 -9.320 -3.398 2.530 1.00 0.00 C ATOM 0 H MET A 23 -5.907 -5.438 -1.873 1.00 0.00 H new ATOM 0 HA MET A 23 -4.932 -4.074 0.571 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.843 -6.430 0.451 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.419 -5.468 1.853 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.482 -3.472 0.679 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.067 -4.589 -0.538 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.157 -3.483 3.223 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.396 -3.258 3.091 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.478 -2.542 1.873 1.00 0.00 H new ATOM 313 N CYS A 24 -3.382 -5.939 1.197 1.00 0.00 N ATOM 314 CA CYS A 24 -2.320 -6.913 1.416 1.00 0.00 C ATOM 315 C CYS A 24 -2.813 -8.069 2.282 1.00 0.00 C ATOM 316 O CYS A 24 -3.629 -7.878 3.184 1.00 0.00 O ATOM 317 CB CYS A 24 -1.114 -6.244 2.078 1.00 0.00 C ATOM 318 SG CYS A 24 0.296 -7.364 2.359 1.00 0.00 S ATOM 0 H CYS A 24 -3.395 -5.172 1.869 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.020 -7.310 0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.785 -5.413 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.425 -5.822 3.034 1.00 0.00 H new ATOM 0 HG CYS A 24 1.408 -6.718 2.170 1.00 0.00 H new ATOM 323 N ASP A 25 -2.313 -9.267 2.001 1.00 0.00 N ATOM 324 CA ASP A 25 -2.700 -10.454 2.754 1.00 0.00 C ATOM 325 C ASP A 25 -1.703 -10.738 3.873 1.00 0.00 C ATOM 326 O ASP A 25 -1.339 -11.888 4.119 1.00 0.00 O ATOM 327 CB ASP A 25 -2.800 -11.664 1.824 1.00 0.00 C ATOM 328 CG ASP A 25 -3.988 -12.548 2.151 1.00 0.00 C ATOM 329 OD1 ASP A 25 -5.084 -12.003 2.398 1.00 0.00 O ATOM 330 OD2 ASP A 25 -3.821 -13.786 2.159 1.00 0.00 O ATOM 0 H ASP A 25 -1.638 -9.442 1.256 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.676 -10.267 3.201 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.879 -11.320 0.793 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.884 -12.250 1.895 1.00 0.00 H new ATOM 335 N THR A 26 -1.262 -9.680 4.548 1.00 0.00 N ATOM 336 CA THR A 26 -0.305 -9.815 5.639 1.00 0.00 C ATOM 337 C THR A 26 -0.355 -8.606 6.567 1.00 0.00 C ATOM 338 O THR A 26 -0.747 -8.719 7.729 1.00 0.00 O ATOM 339 CB THR A 26 1.132 -9.981 5.108 1.00 0.00 C ATOM 340 OG1 THR A 26 1.121 -10.044 3.678 1.00 0.00 O ATOM 341 CG2 THR A 26 1.775 -11.239 5.672 1.00 0.00 C ATOM 0 H THR A 26 -1.553 -8.721 4.358 1.00 0.00 H new ATOM 0 HA THR A 26 -0.585 -10.709 6.196 1.00 0.00 H new ATOM 0 HB THR A 26 1.717 -9.119 5.428 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.995 -9.144 3.312 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.789 -11.335 5.283 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.808 -11.174 6.760 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.189 -12.110 5.378 1.00 0.00 H new ATOM 349 N CYS A 27 0.042 -7.450 6.047 1.00 0.00 N ATOM 350 CA CYS A 27 0.043 -6.219 6.828 1.00 0.00 C ATOM 351 C CYS A 27 -1.278 -5.471 6.665 1.00 0.00 C ATOM 352 O CYS A 27 -2.236 -5.999 6.101 1.00 0.00 O ATOM 353 CB CYS A 27 1.206 -5.321 6.404 1.00 0.00 C ATOM 354 SG CYS A 27 1.051 -4.651 4.717 1.00 0.00 S ATOM 0 H CYS A 27 0.368 -7.340 5.087 1.00 0.00 H new ATOM 0 HA CYS A 27 0.163 -6.485 7.878 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.286 -4.492 7.107 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.134 -5.889 6.474 1.00 0.00 H new ATOM 0 HG CYS A 27 0.806 -5.620 3.886 1.00 0.00 H new ATOM 359 N SER A 28 -1.319 -4.239 7.163 1.00 0.00 N ATOM 360 CA SER A 28 -2.521 -3.420 7.076 1.00 0.00 C ATOM 361 C SER A 28 -2.257 -2.151 6.270 1.00 0.00 C ATOM 362 O SER A 28 -2.208 -1.052 6.821 1.00 0.00 O ATOM 363 CB SER A 28 -3.017 -3.054 8.476 1.00 0.00 C ATOM 364 OG SER A 28 -1.949 -3.039 9.407 1.00 0.00 O ATOM 0 H SER A 28 -0.533 -3.787 7.631 1.00 0.00 H new ATOM 0 HA SER A 28 -3.290 -4.000 6.566 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.496 -2.075 8.451 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.773 -3.771 8.796 1.00 0.00 H new ATOM 0 HG SER A 28 -2.291 -2.801 10.294 1.00 0.00 H new ATOM 370 N ARG A 29 -2.088 -2.314 4.962 1.00 0.00 N ATOM 371 CA ARG A 29 -1.828 -1.183 4.079 1.00 0.00 C ATOM 372 C ARG A 29 -2.509 -1.380 2.728 1.00 0.00 C ATOM 373 O ARG A 29 -2.779 -2.508 2.316 1.00 0.00 O ATOM 374 CB ARG A 29 -0.322 -0.999 3.882 1.00 0.00 C ATOM 375 CG ARG A 29 0.463 -0.965 5.183 1.00 0.00 C ATOM 376 CD ARG A 29 1.745 -0.160 5.039 1.00 0.00 C ATOM 377 NE ARG A 29 2.020 0.649 6.223 1.00 0.00 N ATOM 378 CZ ARG A 29 2.978 1.567 6.280 1.00 0.00 C ATOM 379 NH1 ARG A 29 3.749 1.791 5.225 1.00 0.00 N ATOM 380 NH2 ARG A 29 3.166 2.263 7.394 1.00 0.00 N ATOM 0 H ARG A 29 -2.126 -3.218 4.490 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.239 -0.288 4.546 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.056 -1.811 3.260 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.146 -0.072 3.337 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.154 -0.531 5.970 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.704 -1.983 5.491 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.580 -0.837 4.861 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.669 0.489 4.166 1.00 0.00 H new ATOM 0 HE ARG A 29 1.445 0.501 7.052 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.607 1.258 4.367 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.484 2.497 5.271 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.575 2.093 8.207 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.902 2.968 7.437 1.00 0.00 H new ATOM 394 N VAL A 30 -2.783 -0.275 2.042 1.00 0.00 N ATOM 395 CA VAL A 30 -3.432 -0.326 0.737 1.00 0.00 C ATOM 396 C VAL A 30 -2.583 0.363 -0.326 1.00 0.00 C ATOM 397 O VAL A 30 -1.920 1.364 -0.053 1.00 0.00 O ATOM 398 CB VAL A 30 -4.823 0.334 0.775 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.755 -0.436 1.698 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.710 1.788 1.210 1.00 0.00 C ATOM 0 H VAL A 30 -2.566 0.667 2.368 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.545 -1.379 0.481 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.245 0.310 -0.230 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.733 0.045 1.712 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.860 -1.460 1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.341 -0.446 2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.702 2.239 1.232 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.267 1.837 2.205 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.080 2.331 0.506 1.00 0.00 H new ATOM 410 N TYR A 31 -2.608 -0.180 -1.538 1.00 0.00 N ATOM 411 CA TYR A 31 -1.839 0.382 -2.642 1.00 0.00 C ATOM 412 C TYR A 31 -2.586 0.222 -3.963 1.00 0.00 C ATOM 413 O TYR A 31 -3.117 -0.848 -4.264 1.00 0.00 O ATOM 414 CB TYR A 31 -0.470 -0.294 -2.733 1.00 0.00 C ATOM 415 CG TYR A 31 0.307 -0.266 -1.436 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.050 0.851 -1.072 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.298 -1.356 -0.574 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.761 0.881 0.111 1.00 0.00 C ATOM 419 CE2 TYR A 31 1.005 -1.334 0.612 1.00 0.00 C ATOM 420 CZ TYR A 31 1.735 -0.214 0.950 1.00 0.00 C ATOM 421 OH TYR A 31 2.442 -0.189 2.131 1.00 0.00 O ATOM 0 H TYR A 31 -3.152 -1.008 -1.781 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.700 1.446 -2.450 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.606 -1.330 -3.043 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.117 0.197 -3.509 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.071 1.710 -1.726 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.272 -2.235 -0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.334 1.756 0.378 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.986 -2.189 1.271 1.00 0.00 H new ATOM 0 HH TYR A 31 2.903 0.671 2.218 1.00 0.00 H new ATOM 431 N HIS A 32 -2.622 1.294 -4.748 1.00 0.00 N ATOM 432 CA HIS A 32 -3.303 1.274 -6.038 1.00 0.00 C ATOM 433 C HIS A 32 -2.732 0.180 -6.936 1.00 0.00 C ATOM 434 O HIS A 32 -1.820 -0.548 -6.543 1.00 0.00 O ATOM 435 CB HIS A 32 -3.176 2.633 -6.726 1.00 0.00 C ATOM 436 CG HIS A 32 -4.264 3.594 -6.359 1.00 0.00 C ATOM 437 ND1 HIS A 32 -4.113 4.963 -6.422 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.527 3.377 -5.923 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.234 5.547 -6.040 1.00 0.00 C ATOM 440 NE2 HIS A 32 -6.109 4.606 -5.732 1.00 0.00 N ATOM 0 H HIS A 32 -2.188 2.187 -4.514 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.358 1.062 -5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.212 3.073 -6.469 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.181 2.486 -7.806 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.991 2.416 -5.756 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.406 6.612 -5.988 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.062 4.766 -5.405 1.00 0.00 H new ATOM 448 N LEU A 33 -3.275 0.070 -8.144 1.00 0.00 N ATOM 449 CA LEU A 33 -2.821 -0.935 -9.098 1.00 0.00 C ATOM 450 C LEU A 33 -1.711 -0.381 -9.986 1.00 0.00 C ATOM 451 O LEU A 33 -0.883 -1.131 -10.503 1.00 0.00 O ATOM 452 CB LEU A 33 -3.990 -1.412 -9.962 1.00 0.00 C ATOM 453 CG LEU A 33 -4.866 -2.511 -9.360 1.00 0.00 C ATOM 454 CD1 LEU A 33 -6.087 -2.758 -10.231 1.00 0.00 C ATOM 455 CD2 LEU A 33 -4.065 -3.793 -9.183 1.00 0.00 C ATOM 0 H LEU A 33 -4.030 0.665 -8.485 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.424 -1.780 -8.536 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.623 -0.554 -10.187 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.591 -1.772 -10.910 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.207 -2.181 -8.379 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.698 -3.543 -9.786 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.672 -1.841 -10.306 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.767 -3.067 -11.226 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.704 -4.565 -8.753 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.694 -4.127 -10.152 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.223 -3.607 -8.517 1.00 0.00 H new ATOM 467 N ASP A 34 -1.698 0.936 -10.155 1.00 0.00 N ATOM 468 CA ASP A 34 -0.688 1.592 -10.977 1.00 0.00 C ATOM 469 C ASP A 34 0.403 2.210 -10.107 1.00 0.00 C ATOM 470 O ASP A 34 1.508 2.480 -10.578 1.00 0.00 O ATOM 471 CB ASP A 34 -1.331 2.669 -11.852 1.00 0.00 C ATOM 472 CG ASP A 34 -2.248 2.085 -12.909 1.00 0.00 C ATOM 473 OD1 ASP A 34 -1.732 1.570 -13.924 1.00 0.00 O ATOM 474 OD2 ASP A 34 -3.481 2.141 -12.722 1.00 0.00 O ATOM 0 H ASP A 34 -2.376 1.571 -9.733 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.233 0.838 -11.619 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.898 3.354 -11.222 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.549 3.254 -12.336 1.00 0.00 H new ATOM 479 N CYS A 35 0.084 2.433 -8.837 1.00 0.00 N ATOM 480 CA CYS A 35 1.034 3.021 -7.901 1.00 0.00 C ATOM 481 C CYS A 35 1.711 1.940 -7.063 1.00 0.00 C ATOM 482 O CYS A 35 1.639 1.956 -5.833 1.00 0.00 O ATOM 483 CB CYS A 35 0.328 4.023 -6.986 1.00 0.00 C ATOM 484 SG CYS A 35 -0.752 5.198 -7.865 1.00 0.00 S ATOM 0 H CYS A 35 -0.826 2.215 -8.432 1.00 0.00 H new ATOM 0 HA CYS A 35 1.798 3.542 -8.477 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.267 3.475 -6.255 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.080 4.583 -6.429 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.954 5.134 -7.374 1.00 0.00 H new ATOM 489 N LEU A 36 2.370 1.003 -7.736 1.00 0.00 N ATOM 490 CA LEU A 36 3.061 -0.086 -7.054 1.00 0.00 C ATOM 491 C LEU A 36 4.547 -0.087 -7.396 1.00 0.00 C ATOM 492 O LEU A 36 5.024 0.774 -8.135 1.00 0.00 O ATOM 493 CB LEU A 36 2.437 -1.430 -7.435 1.00 0.00 C ATOM 494 CG LEU A 36 1.133 -1.791 -6.724 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.607 -3.129 -7.219 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.338 -1.821 -5.216 1.00 0.00 C ATOM 0 H LEU A 36 2.440 0.975 -8.753 1.00 0.00 H new ATOM 0 HA LEU A 36 2.955 0.065 -5.980 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.254 -1.431 -8.509 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.166 -2.216 -7.235 1.00 0.00 H new ATOM 0 HG LEU A 36 0.392 -1.025 -6.955 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.322 -3.369 -6.701 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.420 -3.072 -8.291 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.345 -3.906 -7.020 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.399 -2.080 -4.726 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.095 -2.565 -4.966 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.667 -0.840 -4.874 1.00 0.00 H new ATOM 508 N ASP A 37 5.273 -1.059 -6.856 1.00 0.00 N ATOM 509 CA ASP A 37 6.705 -1.175 -7.106 1.00 0.00 C ATOM 510 C ASP A 37 7.148 -2.634 -7.064 1.00 0.00 C ATOM 511 O ASP A 37 7.412 -3.197 -6.002 1.00 0.00 O ATOM 512 CB ASP A 37 7.491 -0.360 -6.079 1.00 0.00 C ATOM 513 CG ASP A 37 8.964 -0.259 -6.424 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.330 -0.604 -7.566 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.751 0.164 -5.551 1.00 0.00 O ATOM 0 H ASP A 37 4.893 -1.779 -6.241 1.00 0.00 H new ATOM 0 HA ASP A 37 6.908 -0.782 -8.102 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.067 0.642 -6.013 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.382 -0.818 -5.096 1.00 0.00 H new ATOM 520 N PRO A 38 7.231 -3.262 -8.246 1.00 0.00 N ATOM 521 CA PRO A 38 6.918 -2.602 -9.517 1.00 0.00 C ATOM 522 C PRO A 38 5.430 -2.308 -9.667 1.00 0.00 C ATOM 523 O PRO A 38 4.596 -2.795 -8.903 1.00 0.00 O ATOM 524 CB PRO A 38 7.370 -3.620 -10.567 1.00 0.00 C ATOM 525 CG PRO A 38 7.297 -4.936 -9.873 1.00 0.00 C ATOM 526 CD PRO A 38 7.636 -4.665 -8.433 1.00 0.00 C ATOM 0 HA PRO A 38 7.409 -1.633 -9.604 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.723 -3.598 -11.444 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.382 -3.410 -10.912 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.302 -5.370 -9.964 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.997 -5.648 -10.311 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.096 -5.332 -7.761 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.699 -4.806 -8.237 1.00 0.00 H new ATOM 534 N PRO A 39 5.085 -1.492 -10.674 1.00 0.00 N ATOM 535 CA PRO A 39 3.695 -1.116 -10.948 1.00 0.00 C ATOM 536 C PRO A 39 2.873 -2.284 -11.483 1.00 0.00 C ATOM 537 O PRO A 39 3.415 -3.220 -12.071 1.00 0.00 O ATOM 538 CB PRO A 39 3.826 -0.023 -12.012 1.00 0.00 C ATOM 539 CG PRO A 39 5.126 -0.303 -12.684 1.00 0.00 C ATOM 540 CD PRO A 39 6.026 -0.874 -11.624 1.00 0.00 C ATOM 0 HA PRO A 39 3.175 -0.792 -10.046 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.998 -0.059 -12.720 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.818 0.970 -11.563 1.00 0.00 H new ATOM 0 HG2 PRO A 39 4.997 -1.007 -13.506 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.550 0.607 -13.107 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.719 -1.607 -12.037 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.627 -0.100 -11.148 1.00 0.00 H new ATOM 548 N LEU A 40 1.562 -2.222 -11.276 1.00 0.00 N ATOM 549 CA LEU A 40 0.664 -3.275 -11.738 1.00 0.00 C ATOM 550 C LEU A 40 -0.348 -2.727 -12.739 1.00 0.00 C ATOM 551 O LEU A 40 -0.353 -1.534 -13.044 1.00 0.00 O ATOM 552 CB LEU A 40 -0.065 -3.907 -10.551 1.00 0.00 C ATOM 553 CG LEU A 40 0.503 -5.232 -10.042 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.294 -5.731 -8.847 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.509 -6.272 -11.153 1.00 0.00 C ATOM 0 H LEU A 40 1.097 -1.454 -10.791 1.00 0.00 H new ATOM 0 HA LEU A 40 1.263 -4.037 -12.236 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.062 -3.193 -9.727 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.106 -4.065 -10.832 1.00 0.00 H new ATOM 0 HG LEU A 40 1.532 -5.065 -9.722 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.125 -6.675 -8.499 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.246 -4.995 -8.045 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.333 -5.881 -9.140 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.917 -7.209 -10.772 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.510 -6.436 -11.504 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.125 -5.918 -11.980 1.00 0.00 H new ATOM 567 N LYS A 41 -1.206 -3.606 -13.245 1.00 0.00 N ATOM 568 CA LYS A 41 -2.227 -3.211 -14.209 1.00 0.00 C ATOM 569 C LYS A 41 -3.558 -3.888 -13.900 1.00 0.00 C ATOM 570 O LYS A 41 -4.504 -3.243 -13.444 1.00 0.00 O ATOM 571 CB LYS A 41 -1.780 -3.565 -15.629 1.00 0.00 C ATOM 572 CG LYS A 41 -2.788 -3.179 -16.698 1.00 0.00 C ATOM 573 CD LYS A 41 -2.122 -2.461 -17.860 1.00 0.00 C ATOM 574 CE LYS A 41 -3.041 -2.385 -19.069 1.00 0.00 C ATOM 575 NZ LYS A 41 -2.651 -1.285 -19.994 1.00 0.00 N ATOM 0 H LYS A 41 -1.215 -4.597 -13.004 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.363 -2.132 -14.135 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.833 -3.067 -15.838 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.595 -4.638 -15.686 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.293 -4.073 -17.063 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.553 -2.536 -16.263 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.839 -1.454 -17.553 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.204 -2.981 -18.132 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.017 -3.335 -19.604 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.068 -2.233 -18.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.302 -1.266 -20.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.698 -0.376 -19.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.680 -1.444 -20.332 1.00 0.00 H new ATOM 589 N THR A 42 -3.626 -5.192 -14.149 1.00 0.00 N ATOM 590 CA THR A 42 -4.841 -5.956 -13.897 1.00 0.00 C ATOM 591 C THR A 42 -4.812 -6.595 -12.513 1.00 0.00 C ATOM 592 O THR A 42 -3.922 -6.316 -11.709 1.00 0.00 O ATOM 593 CB THR A 42 -5.041 -7.059 -14.954 1.00 0.00 C ATOM 594 OG1 THR A 42 -4.063 -8.089 -14.778 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.936 -6.486 -16.359 1.00 0.00 C ATOM 0 H THR A 42 -2.853 -5.741 -14.525 1.00 0.00 H new ATOM 0 HA THR A 42 -5.673 -5.254 -13.953 1.00 0.00 H new ATOM 0 HB THR A 42 -6.038 -7.480 -14.824 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.198 -8.787 -15.453 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.080 -7.283 -17.089 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.702 -5.723 -16.499 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.951 -6.041 -16.498 1.00 0.00 H new ATOM 603 N ILE A 43 -5.790 -7.452 -12.241 1.00 0.00 N ATOM 604 CA ILE A 43 -5.875 -8.131 -10.954 1.00 0.00 C ATOM 605 C ILE A 43 -4.785 -9.189 -10.818 1.00 0.00 C ATOM 606 O ILE A 43 -4.767 -10.193 -11.532 1.00 0.00 O ATOM 607 CB ILE A 43 -7.249 -8.798 -10.759 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.366 -7.761 -10.888 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.314 -9.489 -9.405 1.00 0.00 C ATOM 610 CD1 ILE A 43 -8.251 -6.622 -9.899 1.00 0.00 C ATOM 0 H ILE A 43 -6.535 -7.693 -12.895 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.738 -7.370 -10.186 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.386 -9.550 -11.536 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.359 -7.355 -11.900 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -9.327 -8.256 -10.750 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.291 -9.956 -9.281 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.537 -10.252 -9.348 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.160 -8.755 -8.614 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.076 -5.925 -10.049 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.289 -7.017 -8.884 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -7.305 -6.102 -10.051 1.00 0.00 H new ATOM 622 N PRO A 44 -3.854 -8.963 -9.879 1.00 0.00 N ATOM 623 CA PRO A 44 -2.744 -9.886 -9.626 1.00 0.00 C ATOM 624 C PRO A 44 -3.210 -11.191 -8.989 1.00 0.00 C ATOM 625 O PRO A 44 -3.248 -11.318 -7.764 1.00 0.00 O ATOM 626 CB PRO A 44 -1.849 -9.108 -8.658 1.00 0.00 C ATOM 627 CG PRO A 44 -2.768 -8.154 -7.976 1.00 0.00 C ATOM 628 CD PRO A 44 -3.814 -7.788 -8.993 1.00 0.00 C ATOM 0 HA PRO A 44 -2.242 -10.182 -10.547 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.367 -9.774 -7.942 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.055 -8.582 -9.188 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.222 -8.611 -7.096 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.230 -7.270 -7.634 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.781 -7.604 -8.526 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.546 -6.883 -9.538 1.00 0.00 H new ATOM 636 N LYS A 45 -3.565 -12.160 -9.826 1.00 0.00 N ATOM 637 CA LYS A 45 -4.027 -13.456 -9.346 1.00 0.00 C ATOM 638 C LYS A 45 -3.040 -14.049 -8.345 1.00 0.00 C ATOM 639 O LYS A 45 -1.887 -13.625 -8.270 1.00 0.00 O ATOM 640 CB LYS A 45 -4.220 -14.419 -10.520 1.00 0.00 C ATOM 641 CG LYS A 45 -2.989 -14.563 -11.397 1.00 0.00 C ATOM 642 CD LYS A 45 -3.216 -15.564 -12.517 1.00 0.00 C ATOM 643 CE LYS A 45 -1.930 -16.289 -12.886 1.00 0.00 C ATOM 644 NZ LYS A 45 -1.623 -16.169 -14.338 1.00 0.00 N ATOM 0 H LYS A 45 -3.541 -12.071 -10.842 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.983 -13.309 -8.844 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.497 -15.400 -10.133 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.053 -14.071 -11.131 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.728 -13.594 -11.822 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.143 -14.882 -10.788 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.969 -16.290 -12.210 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.609 -15.048 -13.393 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.103 -15.880 -12.305 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.017 -17.342 -12.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.740 -16.676 -14.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.400 -16.582 -14.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.514 -15.165 -14.588 1.00 0.00 H new ATOM 658 N GLY A 46 -3.500 -15.034 -7.579 1.00 0.00 N ATOM 659 CA GLY A 46 -2.643 -15.670 -6.595 1.00 0.00 C ATOM 660 C GLY A 46 -2.389 -14.786 -5.390 1.00 0.00 C ATOM 661 O GLY A 46 -2.553 -13.568 -5.460 1.00 0.00 O ATOM 0 H GLY A 46 -4.450 -15.403 -7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.101 -16.603 -6.267 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.691 -15.928 -7.059 1.00 0.00 H new ATOM 665 N MET A 47 -1.990 -15.400 -4.281 1.00 0.00 N ATOM 666 CA MET A 47 -1.713 -14.659 -3.056 1.00 0.00 C ATOM 667 C MET A 47 -0.748 -13.509 -3.321 1.00 0.00 C ATOM 668 O MET A 47 0.456 -13.719 -3.472 1.00 0.00 O ATOM 669 CB MET A 47 -1.133 -15.592 -1.991 1.00 0.00 C ATOM 670 CG MET A 47 -0.758 -14.883 -0.700 1.00 0.00 C ATOM 671 SD MET A 47 -1.198 -15.833 0.768 1.00 0.00 S ATOM 672 CE MET A 47 -0.023 -15.185 1.955 1.00 0.00 C ATOM 0 H MET A 47 -1.851 -16.408 -4.205 1.00 0.00 H new ATOM 0 HA MET A 47 -2.653 -14.243 -2.693 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.860 -16.373 -1.769 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.249 -16.085 -2.395 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.315 -14.690 -0.695 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.257 -13.914 -0.664 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.169 -15.676 2.917 1.00 0.00 H new ATOM 0 HE2 MET A 47 0.991 -15.372 1.602 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.175 -14.112 2.069 1.00 0.00 H new ATOM 682 N TRP A 48 -1.283 -12.295 -3.378 1.00 0.00 N ATOM 683 CA TRP A 48 -0.467 -11.111 -3.626 1.00 0.00 C ATOM 684 C TRP A 48 -0.006 -10.483 -2.315 1.00 0.00 C ATOM 685 O TRP A 48 -0.737 -10.487 -1.324 1.00 0.00 O ATOM 686 CB TRP A 48 -1.253 -10.088 -4.448 1.00 0.00 C ATOM 687 CG TRP A 48 -0.437 -8.899 -4.854 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.368 -8.794 -5.953 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.343 -7.648 -4.165 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.955 -7.552 -5.988 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.534 -6.830 -4.903 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.918 -7.137 -2.998 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.851 -5.532 -4.510 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.602 -5.849 -2.608 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.274 -5.058 -3.362 1.00 0.00 C ATOM 0 H TRP A 48 -2.278 -12.104 -3.256 1.00 0.00 H new ATOM 0 HA TRP A 48 0.414 -11.419 -4.189 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.644 -10.574 -5.342 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.112 -9.749 -3.868 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.520 -9.572 -6.686 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.600 -7.221 -6.706 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.597 -7.738 -2.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.527 -4.921 -5.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.038 -5.446 -1.706 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.499 -4.055 -3.032 1.00 0.00 H new ATOM 706 N ILE A 49 1.208 -9.944 -2.318 1.00 0.00 N ATOM 707 CA ILE A 49 1.764 -9.311 -1.128 1.00 0.00 C ATOM 708 C ILE A 49 2.501 -8.024 -1.484 1.00 0.00 C ATOM 709 O ILE A 49 3.370 -8.014 -2.356 1.00 0.00 O ATOM 710 CB ILE A 49 2.730 -10.254 -0.388 1.00 0.00 C ATOM 711 CG1 ILE A 49 2.050 -11.595 -0.103 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.210 -9.613 0.906 1.00 0.00 C ATOM 713 CD1 ILE A 49 2.950 -12.594 0.590 1.00 0.00 C ATOM 0 H ILE A 49 1.825 -9.933 -3.130 1.00 0.00 H new ATOM 0 HA ILE A 49 0.924 -9.077 -0.473 1.00 0.00 H new ATOM 0 HB ILE A 49 3.596 -10.434 -1.025 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.169 -11.422 0.515 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.701 -12.023 -1.043 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.892 -10.292 1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.728 -8.681 0.680 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.354 -9.406 1.549 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.402 -13.521 0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.819 -12.796 -0.036 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.278 -12.186 1.546 1.00 0.00 H new ATOM 725 N CYS A 50 2.150 -6.939 -0.802 1.00 0.00 N ATOM 726 CA CYS A 50 2.778 -5.646 -1.044 1.00 0.00 C ATOM 727 C CYS A 50 4.299 -5.760 -0.980 1.00 0.00 C ATOM 728 O CYS A 50 4.853 -6.636 -0.316 1.00 0.00 O ATOM 729 CB CYS A 50 2.289 -4.619 -0.021 1.00 0.00 C ATOM 730 SG CYS A 50 2.955 -4.866 1.657 1.00 0.00 S ATOM 0 H CYS A 50 1.433 -6.930 -0.077 1.00 0.00 H new ATOM 0 HA CYS A 50 2.498 -5.315 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.561 -3.621 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.200 -4.655 0.023 1.00 0.00 H new ATOM 0 HG CYS A 50 2.002 -4.716 2.529 1.00 0.00 H new ATOM 735 N PRO A 51 4.989 -4.853 -1.687 1.00 0.00 N ATOM 736 CA PRO A 51 6.455 -4.830 -1.727 1.00 0.00 C ATOM 737 C PRO A 51 7.064 -4.401 -0.397 1.00 0.00 C ATOM 738 O PRO A 51 8.265 -4.557 -0.174 1.00 0.00 O ATOM 739 CB PRO A 51 6.763 -3.797 -2.814 1.00 0.00 C ATOM 740 CG PRO A 51 5.569 -2.907 -2.841 1.00 0.00 C ATOM 741 CD PRO A 51 4.394 -3.781 -2.502 1.00 0.00 C ATOM 0 HA PRO A 51 6.873 -5.817 -1.926 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.669 -3.237 -2.582 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.922 -4.275 -3.781 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.671 -2.095 -2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.445 -2.450 -3.823 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.632 -3.232 -1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.916 -4.176 -3.398 1.00 0.00 H new ATOM 749 N ARG A 52 6.229 -3.861 0.485 1.00 0.00 N ATOM 750 CA ARG A 52 6.686 -3.410 1.793 1.00 0.00 C ATOM 751 C ARG A 52 6.884 -4.592 2.738 1.00 0.00 C ATOM 752 O ARG A 52 7.659 -4.515 3.692 1.00 0.00 O ATOM 753 CB ARG A 52 5.683 -2.424 2.396 1.00 0.00 C ATOM 754 CG ARG A 52 6.234 -1.017 2.560 1.00 0.00 C ATOM 755 CD ARG A 52 6.983 -0.862 3.874 1.00 0.00 C ATOM 756 NE ARG A 52 8.251 -1.587 3.869 1.00 0.00 N ATOM 757 CZ ARG A 52 9.307 -1.217 3.152 1.00 0.00 C ATOM 758 NH1 ARG A 52 9.246 -0.136 2.386 1.00 0.00 N ATOM 759 NH2 ARG A 52 10.426 -1.928 3.201 1.00 0.00 N ATOM 0 H ARG A 52 5.232 -3.725 0.317 1.00 0.00 H new ATOM 0 HA ARG A 52 7.644 -2.908 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.797 -2.386 1.762 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.362 -2.795 3.369 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.902 -0.788 1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.416 -0.298 2.519 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.170 0.195 4.062 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.360 -1.226 4.691 1.00 0.00 H new ATOM 0 HE ARG A 52 8.330 -2.423 4.448 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.387 0.413 2.346 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.058 0.146 1.837 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.476 -2.760 3.789 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.236 -1.643 2.650 1.00 0.00 H new ATOM 773 N CYS A 53 6.178 -5.684 2.466 1.00 0.00 N ATOM 774 CA CYS A 53 6.275 -6.882 3.291 1.00 0.00 C ATOM 775 C CYS A 53 7.443 -7.757 2.845 1.00 0.00 C ATOM 776 O CYS A 53 8.301 -8.120 3.649 1.00 0.00 O ATOM 777 CB CYS A 53 4.971 -7.680 3.224 1.00 0.00 C ATOM 778 SG CYS A 53 3.686 -7.104 4.380 1.00 0.00 S ATOM 0 H CYS A 53 5.532 -5.764 1.680 1.00 0.00 H new ATOM 0 HA CYS A 53 6.450 -6.570 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.579 -7.631 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.188 -8.728 3.431 1.00 0.00 H new ATOM 0 HG CYS A 53 3.008 -6.141 3.830 1.00 0.00 H new ATOM 783 N GLN A 54 7.467 -8.091 1.559 1.00 0.00 N ATOM 784 CA GLN A 54 8.530 -8.923 1.006 1.00 0.00 C ATOM 785 C GLN A 54 9.902 -8.363 1.364 1.00 0.00 C ATOM 786 O GLN A 54 10.869 -9.111 1.514 1.00 0.00 O ATOM 787 CB GLN A 54 8.388 -9.026 -0.513 1.00 0.00 C ATOM 788 CG GLN A 54 7.106 -9.710 -0.960 1.00 0.00 C ATOM 789 CD GLN A 54 7.365 -10.993 -1.725 1.00 0.00 C ATOM 790 OE1 GLN A 54 8.098 -11.868 -1.262 1.00 0.00 O ATOM 791 NE2 GLN A 54 6.764 -11.113 -2.902 1.00 0.00 N ATOM 0 H GLN A 54 6.763 -7.799 0.881 1.00 0.00 H new ATOM 0 HA GLN A 54 8.440 -9.919 1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.424 -8.024 -0.942 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.241 -9.574 -0.913 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.492 -9.930 -0.086 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.534 -9.027 -1.587 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.165 -10.363 -3.248 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.901 -11.955 -3.461 1.00 0.00 H new