USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 337 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 22 GLN : amide:sc= 0.061 K(o=1.2,f=-3.7!) USER MOD Set 1.2: A 26 TYR OH : rot 36:sc= 1.13 USER MOD Single : A 9 ASN : amide:sc= 0.181 K(o=0.18,f=-9.4!) USER MOD Single : A 13 GLN : amide:sc= -0.265 K(o=-0.27,f=-4.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 38:sc= 0.669 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -160:sc= 0.044 USER MOD Single : A 30 THR OG1 : rot 176:sc= 1.31 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0165 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0452 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 44:sc= -0.79! USER MOD Single : A 44 THR OG1 : rot 178:sc= 1.28 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 157:sc= 1.99 (180deg=0.537) USER MOD Single : A 52 LYS NZ :NH3+ 168:sc= 1.44 (180deg=0.079!) USER MOD Single : A 53 TYR OH : rot 30:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.015 0.742 -6.137 1.00 0.00 N ATOM 105 CA GLY A 8 5.556 0.888 -6.215 1.00 0.00 C ATOM 106 C GLY A 8 5.202 1.885 -7.323 1.00 0.00 C ATOM 107 O GLY A 8 6.051 2.192 -8.150 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.093 -0.078 -6.418 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.163 1.235 -5.259 1.00 0.00 H new ATOM 111 N ASN A 9 3.928 2.353 -7.338 1.00 0.00 N ATOM 112 CA ASN A 9 3.488 3.264 -8.402 1.00 0.00 C ATOM 113 C ASN A 9 2.798 4.523 -7.845 1.00 0.00 C ATOM 114 O ASN A 9 2.138 5.238 -8.587 1.00 0.00 O ATOM 115 CB ASN A 9 2.531 2.509 -9.355 1.00 0.00 C ATOM 116 CG ASN A 9 1.158 2.196 -8.726 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.857 2.575 -7.607 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.289 1.570 -9.521 1.00 0.00 N ATOM 0 H ASN A 9 3.216 2.119 -6.646 1.00 0.00 H new ATOM 0 HA ASN A 9 4.372 3.599 -8.944 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.382 3.105 -10.255 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.001 1.576 -9.665 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.663 1.394 -9.198 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.576 1.267 -10.452 1.00 0.00 H new ATOM 125 N ALA A 10 2.948 4.720 -6.521 1.00 0.00 N ATOM 126 CA ALA A 10 2.257 5.730 -5.714 1.00 0.00 C ATOM 127 C ALA A 10 2.287 7.210 -6.165 1.00 0.00 C ATOM 128 O ALA A 10 1.865 8.069 -5.401 1.00 0.00 O ATOM 129 CB ALA A 10 2.816 5.671 -4.288 1.00 0.00 C ATOM 0 H ALA A 10 3.585 4.150 -5.964 1.00 0.00 H new ATOM 0 HA ALA A 10 1.209 5.450 -5.822 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.315 6.416 -3.670 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.645 4.679 -3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.886 5.877 -4.308 1.00 0.00 H new ATOM 135 N GLU A 11 2.822 7.519 -7.363 1.00 0.00 N ATOM 136 CA GLU A 11 2.893 8.909 -7.818 1.00 0.00 C ATOM 137 C GLU A 11 3.613 9.818 -6.779 1.00 0.00 C ATOM 138 O GLU A 11 3.323 10.997 -6.623 1.00 0.00 O ATOM 139 CB GLU A 11 1.485 9.394 -8.227 1.00 0.00 C ATOM 140 CG GLU A 11 0.967 8.708 -9.515 1.00 0.00 C ATOM 141 CD GLU A 11 -0.566 8.810 -9.689 1.00 0.00 C ATOM 142 OE1 GLU A 11 -1.148 9.811 -9.283 1.00 0.00 O ATOM 143 OE2 GLU A 11 -1.171 7.872 -10.219 1.00 0.00 O ATOM 0 H GLU A 11 3.203 6.835 -8.017 1.00 0.00 H new ATOM 0 HA GLU A 11 3.516 8.973 -8.710 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.788 9.201 -7.412 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.507 10.473 -8.379 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.454 9.159 -10.379 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.255 7.657 -9.499 1.00 0.00 H new ATOM 150 N GLY A 12 4.584 9.170 -6.092 1.00 0.00 N ATOM 151 CA GLY A 12 5.427 9.840 -5.090 1.00 0.00 C ATOM 152 C GLY A 12 4.785 9.908 -3.687 1.00 0.00 C ATOM 153 O GLY A 12 5.446 10.291 -2.730 1.00 0.00 O ATOM 0 H GLY A 12 4.798 8.181 -6.219 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.380 9.315 -5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.646 10.852 -5.430 1.00 0.00 H new ATOM 157 N GLN A 13 3.488 9.555 -3.589 1.00 0.00 N ATOM 158 CA GLN A 13 2.824 9.633 -2.286 1.00 0.00 C ATOM 159 C GLN A 13 3.302 8.476 -1.368 1.00 0.00 C ATOM 160 O GLN A 13 3.313 7.328 -1.787 1.00 0.00 O ATOM 161 CB GLN A 13 1.291 9.587 -2.454 1.00 0.00 C ATOM 162 CG GLN A 13 0.686 10.792 -3.208 1.00 0.00 C ATOM 163 CD GLN A 13 0.791 12.094 -2.384 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.329 12.119 -1.287 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.210 13.164 -2.946 1.00 0.00 N ATOM 0 H GLN A 13 2.907 9.228 -4.361 1.00 0.00 H new ATOM 0 HA GLN A 13 3.090 10.582 -1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.025 8.673 -2.985 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.833 9.527 -1.467 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.201 10.921 -4.160 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.360 10.590 -3.437 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.224 13.084 -3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.202 14.057 -2.454 1.00 0.00 H new ATOM 174 N PRO A 14 3.685 8.791 -0.098 1.00 0.00 N ATOM 175 CA PRO A 14 4.088 7.766 0.870 1.00 0.00 C ATOM 176 C PRO A 14 2.879 6.897 1.267 1.00 0.00 C ATOM 177 O PRO A 14 1.756 7.388 1.290 1.00 0.00 O ATOM 178 CB PRO A 14 4.620 8.569 2.064 1.00 0.00 C ATOM 179 CG PRO A 14 3.933 9.936 1.969 1.00 0.00 C ATOM 180 CD PRO A 14 3.684 10.138 0.472 1.00 0.00 C ATOM 0 HA PRO A 14 4.835 7.076 0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.385 8.075 3.007 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.704 8.670 2.019 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.000 9.951 2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.564 10.726 2.376 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.733 10.641 0.295 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.461 10.757 0.023 1.00 0.00 H new ATOM 188 N CYS A 15 3.145 5.597 1.549 1.00 0.00 N ATOM 189 CA CYS A 15 2.048 4.692 1.917 1.00 0.00 C ATOM 190 C CYS A 15 1.191 5.278 3.046 1.00 0.00 C ATOM 191 O CYS A 15 1.661 5.997 3.922 1.00 0.00 O ATOM 192 CB CYS A 15 2.506 3.307 2.382 1.00 0.00 C ATOM 193 SG CYS A 15 2.796 2.156 1.016 1.00 0.00 S ATOM 0 H CYS A 15 4.072 5.173 1.528 1.00 0.00 H new ATOM 0 HA CYS A 15 1.478 4.583 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.423 3.411 2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.753 2.887 3.049 1.00 0.00 H new ATOM 198 N LYS A 16 -0.102 4.916 2.935 1.00 0.00 N ATOM 199 CA LYS A 16 -1.101 5.402 3.853 1.00 0.00 C ATOM 200 C LYS A 16 -1.645 4.225 4.662 1.00 0.00 C ATOM 201 O LYS A 16 -2.075 3.209 4.137 1.00 0.00 O ATOM 202 CB LYS A 16 -2.218 6.046 3.017 1.00 0.00 C ATOM 203 CG LYS A 16 -3.245 6.875 3.830 1.00 0.00 C ATOM 204 CD LYS A 16 -2.594 8.027 4.617 1.00 0.00 C ATOM 205 CE LYS A 16 -2.308 7.710 6.093 1.00 0.00 C ATOM 206 NZ LYS A 16 -2.137 8.887 6.942 1.00 0.00 N ATOM 0 H LYS A 16 -0.459 4.289 2.214 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.687 6.134 4.546 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.764 6.693 2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.750 5.260 2.481 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.994 7.283 3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.768 6.217 4.524 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.658 8.300 4.129 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.246 8.899 4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.127 7.108 6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.407 7.100 6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.948 8.586 7.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.337 9.453 6.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.004 9.461 6.918 1.00 0.00 H new ATOM 220 N PHE A 17 -1.603 4.462 5.976 1.00 0.00 N ATOM 221 CA PHE A 17 -2.160 3.554 6.957 1.00 0.00 C ATOM 222 C PHE A 17 -3.114 4.458 7.756 1.00 0.00 C ATOM 223 O PHE A 17 -2.691 5.535 8.174 1.00 0.00 O ATOM 224 CB PHE A 17 -1.063 3.010 7.897 1.00 0.00 C ATOM 225 CG PHE A 17 -0.022 2.149 7.226 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.378 1.019 6.498 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.329 2.443 7.367 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.594 0.185 5.962 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.301 1.608 6.840 1.00 0.00 C ATOM 230 CZ PHE A 17 1.939 0.463 6.151 1.00 0.00 C ATOM 0 H PHE A 17 -1.178 5.296 6.381 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.638 2.686 6.503 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.564 3.853 8.375 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.538 2.430 8.689 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.422 0.788 6.348 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.626 3.337 7.896 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.301 -0.686 5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.346 1.851 6.967 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.695 -0.205 5.766 1.00 0.00 H new ATOM 240 N PRO A 18 -4.396 4.048 7.931 1.00 0.00 N ATOM 241 CA PRO A 18 -5.028 2.884 7.311 1.00 0.00 C ATOM 242 C PRO A 18 -5.464 3.166 5.856 1.00 0.00 C ATOM 243 O PRO A 18 -5.988 4.233 5.557 1.00 0.00 O ATOM 244 CB PRO A 18 -6.269 2.647 8.182 1.00 0.00 C ATOM 245 CG PRO A 18 -6.634 4.036 8.715 1.00 0.00 C ATOM 246 CD PRO A 18 -5.294 4.769 8.832 1.00 0.00 C ATOM 0 HA PRO A 18 -4.348 2.034 7.260 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.085 2.217 7.601 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.057 1.953 8.995 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.312 4.555 8.038 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.136 3.971 9.680 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.389 5.816 8.543 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.923 4.754 9.857 1.00 0.00 H new ATOM 254 N PHE A 19 -5.235 2.159 4.988 1.00 0.00 N ATOM 255 CA PHE A 19 -5.705 2.216 3.606 1.00 0.00 C ATOM 256 C PHE A 19 -6.777 1.126 3.475 1.00 0.00 C ATOM 257 O PHE A 19 -6.663 0.045 4.040 1.00 0.00 O ATOM 258 CB PHE A 19 -4.607 2.009 2.540 1.00 0.00 C ATOM 259 CG PHE A 19 -3.969 0.611 2.547 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.004 0.174 3.477 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.373 -0.289 1.550 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.430 -1.086 3.364 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.792 -1.573 1.446 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.812 -1.951 2.350 1.00 0.00 C ATOM 0 H PHE A 19 -4.730 1.306 5.226 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.084 3.219 3.413 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.035 2.195 1.555 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.825 2.753 2.693 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.708 0.826 4.286 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.141 0.004 0.850 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.677 -1.395 4.074 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.109 -2.253 0.669 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.345 -2.921 2.265 1.00 0.00 H new ATOM 274 N ARG A 20 -7.826 1.467 2.715 1.00 0.00 N ATOM 275 CA ARG A 20 -8.933 0.548 2.504 1.00 0.00 C ATOM 276 C ARG A 20 -8.734 -0.115 1.129 1.00 0.00 C ATOM 277 O ARG A 20 -8.446 0.557 0.149 1.00 0.00 O ATOM 278 CB ARG A 20 -10.236 1.365 2.621 1.00 0.00 C ATOM 279 CG ARG A 20 -11.448 0.543 3.074 1.00 0.00 C ATOM 280 CD ARG A 20 -12.020 -0.368 1.954 1.00 0.00 C ATOM 281 NE ARG A 20 -12.209 0.318 0.647 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.347 0.988 0.358 1.00 0.00 C ATOM 283 NH1 ARG A 20 -14.360 1.013 1.220 1.00 0.00 N ATOM 284 NH2 ARG A 20 -13.450 1.635 -0.793 1.00 0.00 N ATOM 0 H ARG A 20 -7.924 2.366 2.243 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.983 -0.253 3.241 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.079 2.181 3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.457 1.817 1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.163 -0.074 3.926 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.230 1.220 3.418 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.350 -1.216 1.813 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.978 -0.770 2.282 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.462 0.282 -0.047 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.283 0.523 2.111 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -15.213 1.522 0.990 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.674 1.626 -1.455 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.306 2.143 -1.018 1.00 0.00 H new ATOM 298 N PHE A 21 -8.864 -1.452 1.118 1.00 0.00 N ATOM 299 CA PHE A 21 -8.681 -2.249 -0.092 1.00 0.00 C ATOM 300 C PHE A 21 -9.679 -3.411 0.009 1.00 0.00 C ATOM 301 O PHE A 21 -9.915 -3.931 1.086 1.00 0.00 O ATOM 302 CB PHE A 21 -7.231 -2.753 -0.082 1.00 0.00 C ATOM 303 CG PHE A 21 -6.920 -3.832 -1.084 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.324 -3.733 -2.406 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.199 -4.949 -0.692 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.955 -4.689 -3.343 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.834 -5.918 -1.615 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.199 -5.784 -2.947 1.00 0.00 C ATOM 0 H PHE A 21 -9.097 -2.002 1.945 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.854 -1.696 -1.015 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.568 -1.907 -0.265 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.001 -3.128 0.915 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.936 -2.898 -2.713 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.918 -5.066 0.344 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.255 -4.581 -4.375 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.265 -6.779 -1.296 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.897 -6.527 -3.671 1.00 0.00 H new ATOM 318 N GLN A 22 -10.273 -3.780 -1.134 1.00 0.00 N ATOM 319 CA GLN A 22 -11.264 -4.850 -1.224 1.00 0.00 C ATOM 320 C GLN A 22 -12.496 -4.597 -0.317 1.00 0.00 C ATOM 321 O GLN A 22 -13.217 -5.527 0.020 1.00 0.00 O ATOM 322 CB GLN A 22 -10.712 -6.246 -0.845 1.00 0.00 C ATOM 323 CG GLN A 22 -9.549 -6.773 -1.707 1.00 0.00 C ATOM 324 CD GLN A 22 -8.538 -7.480 -0.800 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.132 -6.936 0.211 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.157 -8.701 -1.184 1.00 0.00 N ATOM 0 H GLN A 22 -10.073 -3.336 -2.030 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.548 -4.843 -2.276 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.382 -6.214 0.193 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.530 -6.964 -0.897 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.923 -7.463 -2.463 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.069 -5.950 -2.236 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.532 -9.106 -2.042 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.491 -9.229 -0.619 1.00 0.00 H new ATOM 335 N GLY A 23 -12.684 -3.332 0.107 1.00 0.00 N ATOM 336 CA GLY A 23 -13.782 -3.074 1.042 1.00 0.00 C ATOM 337 C GLY A 23 -13.398 -3.348 2.523 1.00 0.00 C ATOM 338 O GLY A 23 -14.222 -3.200 3.416 1.00 0.00 O ATOM 0 H GLY A 23 -12.126 -2.523 -0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.101 -2.037 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.635 -3.697 0.773 1.00 0.00 H new ATOM 342 N THR A 24 -12.119 -3.716 2.732 1.00 0.00 N ATOM 343 CA THR A 24 -11.542 -4.042 4.036 1.00 0.00 C ATOM 344 C THR A 24 -10.487 -2.979 4.412 1.00 0.00 C ATOM 345 O THR A 24 -9.850 -2.383 3.557 1.00 0.00 O ATOM 346 CB THR A 24 -10.897 -5.436 3.899 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.917 -6.313 3.449 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.292 -5.965 5.211 1.00 0.00 C ATOM 0 H THR A 24 -11.445 -3.795 1.971 1.00 0.00 H new ATOM 0 HA THR A 24 -12.297 -4.050 4.822 1.00 0.00 H new ATOM 0 HB THR A 24 -10.063 -5.371 3.200 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.550 -7.216 3.345 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.856 -6.949 5.040 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.517 -5.280 5.557 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.073 -6.041 5.967 1.00 0.00 H new ATOM 356 N SER A 25 -10.342 -2.760 5.732 1.00 0.00 N ATOM 357 CA SER A 25 -9.399 -1.783 6.266 1.00 0.00 C ATOM 358 C SER A 25 -8.056 -2.459 6.604 1.00 0.00 C ATOM 359 O SER A 25 -8.040 -3.435 7.346 1.00 0.00 O ATOM 360 CB SER A 25 -10.026 -1.313 7.583 1.00 0.00 C ATOM 361 OG SER A 25 -10.433 -2.446 8.336 1.00 0.00 O ATOM 0 H SER A 25 -10.875 -3.256 6.447 1.00 0.00 H new ATOM 0 HA SER A 25 -9.215 -0.980 5.552 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.308 -0.722 8.151 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.881 -0.668 7.383 1.00 0.00 H new ATOM 0 HG SER A 25 -9.777 -3.166 8.224 1.00 0.00 H new ATOM 367 N TYR A 26 -6.963 -1.884 6.064 1.00 0.00 N ATOM 368 CA TYR A 26 -5.608 -2.381 6.296 1.00 0.00 C ATOM 369 C TYR A 26 -4.761 -1.278 6.943 1.00 0.00 C ATOM 370 O TYR A 26 -4.751 -0.142 6.491 1.00 0.00 O ATOM 371 CB TYR A 26 -4.936 -2.722 4.961 1.00 0.00 C ATOM 372 CG TYR A 26 -5.595 -3.881 4.275 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.732 -3.692 3.501 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.074 -5.162 4.404 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.359 -4.777 2.909 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.715 -6.237 3.811 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.886 -6.058 3.110 1.00 0.00 C ATOM 378 OH TYR A 26 -7.585 -7.152 2.656 1.00 0.00 O ATOM 0 H TYR A 26 -7.003 -1.065 5.458 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.675 -3.261 6.935 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.967 -1.850 4.308 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.885 -2.954 5.134 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.129 -2.697 3.360 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.167 -5.320 4.968 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.226 -4.619 2.285 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.291 -7.227 3.900 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.012 -6.935 1.801 1.00 0.00 H new ATOM 388 N ASP A 27 -4.038 -1.691 8.001 1.00 0.00 N ATOM 389 CA ASP A 27 -3.133 -0.794 8.720 1.00 0.00 C ATOM 390 C ASP A 27 -1.743 -1.455 8.796 1.00 0.00 C ATOM 391 O ASP A 27 -0.988 -1.294 9.745 1.00 0.00 O ATOM 392 CB ASP A 27 -3.748 -0.498 10.103 1.00 0.00 C ATOM 393 CG ASP A 27 -3.285 0.857 10.662 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.510 1.868 9.998 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.724 0.893 11.755 1.00 0.00 O ATOM 0 H ASP A 27 -4.068 -2.641 8.372 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.004 0.160 8.210 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.835 -0.505 10.025 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.473 -1.290 10.799 1.00 0.00 H new ATOM 400 N SER A 28 -1.455 -2.247 7.741 1.00 0.00 N ATOM 401 CA SER A 28 -0.205 -2.985 7.717 1.00 0.00 C ATOM 402 C SER A 28 0.052 -3.447 6.273 1.00 0.00 C ATOM 403 O SER A 28 -0.827 -3.403 5.419 1.00 0.00 O ATOM 404 CB SER A 28 -0.350 -4.191 8.677 1.00 0.00 C ATOM 405 OG SER A 28 -1.545 -4.884 8.333 1.00 0.00 O ATOM 0 H SER A 28 -2.057 -2.380 6.928 1.00 0.00 H new ATOM 0 HA SER A 28 0.638 -2.374 8.041 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.512 -4.852 8.592 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.390 -3.852 9.712 1.00 0.00 H new ATOM 0 HG SER A 28 -1.659 -5.655 8.927 1.00 0.00 H new ATOM 411 N CYS A 29 1.312 -3.880 6.073 1.00 0.00 N ATOM 412 CA CYS A 29 1.766 -4.399 4.786 1.00 0.00 C ATOM 413 C CYS A 29 0.986 -5.666 4.371 1.00 0.00 C ATOM 414 O CYS A 29 0.685 -6.500 5.216 1.00 0.00 O ATOM 415 CB CYS A 29 3.232 -4.805 4.940 1.00 0.00 C ATOM 416 SG CYS A 29 4.326 -3.503 5.546 1.00 0.00 S ATOM 0 H CYS A 29 2.031 -3.877 6.797 1.00 0.00 H new ATOM 0 HA CYS A 29 1.615 -3.627 4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.289 -5.653 5.623 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.601 -5.148 3.974 1.00 0.00 H new ATOM 0 HG CYS A 29 5.557 -3.796 5.247 1.00 0.00 H new ATOM 421 N THR A 30 0.707 -5.789 3.053 1.00 0.00 N ATOM 422 CA THR A 30 0.038 -6.986 2.539 1.00 0.00 C ATOM 423 C THR A 30 0.810 -7.500 1.312 1.00 0.00 C ATOM 424 O THR A 30 1.590 -6.779 0.706 1.00 0.00 O ATOM 425 CB THR A 30 -1.437 -6.676 2.216 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.057 -7.880 1.794 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.598 -5.603 1.116 1.00 0.00 C ATOM 0 H THR A 30 0.932 -5.087 2.348 1.00 0.00 H new ATOM 0 HA THR A 30 0.036 -7.773 3.293 1.00 0.00 H new ATOM 0 HB THR A 30 -1.905 -6.276 3.116 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.013 -7.722 1.649 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.658 -5.427 0.932 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.127 -4.675 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.123 -5.949 0.198 1.00 0.00 H new ATOM 435 N THR A 31 0.525 -8.767 0.971 1.00 0.00 N ATOM 436 CA THR A 31 1.082 -9.420 -0.212 1.00 0.00 C ATOM 437 C THR A 31 -0.059 -9.797 -1.184 1.00 0.00 C ATOM 438 O THR A 31 0.169 -10.421 -2.214 1.00 0.00 O ATOM 439 CB THR A 31 1.853 -10.679 0.229 1.00 0.00 C ATOM 440 OG1 THR A 31 1.179 -11.201 1.367 1.00 0.00 O ATOM 441 CG2 THR A 31 3.326 -10.367 0.553 1.00 0.00 C ATOM 0 H THR A 31 -0.100 -9.364 1.513 1.00 0.00 H new ATOM 0 HA THR A 31 1.764 -8.743 -0.726 1.00 0.00 H new ATOM 0 HB THR A 31 1.873 -11.408 -0.581 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.640 -12.008 1.679 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.833 -11.282 0.860 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.815 -9.960 -0.332 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.374 -9.637 1.361 1.00 0.00 H new ATOM 449 N GLU A 32 -1.299 -9.400 -0.820 1.00 0.00 N ATOM 450 CA GLU A 32 -2.450 -9.742 -1.651 1.00 0.00 C ATOM 451 C GLU A 32 -2.275 -9.262 -3.105 1.00 0.00 C ATOM 452 O GLU A 32 -2.133 -8.078 -3.376 1.00 0.00 O ATOM 453 CB GLU A 32 -3.692 -9.069 -1.056 1.00 0.00 C ATOM 454 CG GLU A 32 -4.203 -9.774 0.207 1.00 0.00 C ATOM 455 CD GLU A 32 -5.203 -8.861 0.924 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.806 -7.771 1.332 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.365 -9.234 1.051 1.00 0.00 O ATOM 0 H GLU A 32 -1.514 -8.860 0.018 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.551 -10.827 -1.666 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.458 -8.031 -0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.485 -9.054 -1.804 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.679 -10.719 -0.057 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.369 -10.011 0.868 1.00 0.00 H new ATOM 464 N GLY A 33 -2.317 -10.256 -4.011 1.00 0.00 N ATOM 465 CA GLY A 33 -2.232 -9.959 -5.436 1.00 0.00 C ATOM 466 C GLY A 33 -0.807 -10.017 -6.002 1.00 0.00 C ATOM 467 O GLY A 33 -0.624 -9.834 -7.198 1.00 0.00 O ATOM 0 H GLY A 33 -2.407 -11.246 -3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.858 -10.665 -5.982 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.643 -8.965 -5.615 1.00 0.00 H new ATOM 471 N ARG A 34 0.184 -10.289 -5.126 1.00 0.00 N ATOM 472 CA ARG A 34 1.560 -10.375 -5.659 1.00 0.00 C ATOM 473 C ARG A 34 2.082 -11.806 -5.499 1.00 0.00 C ATOM 474 O ARG A 34 2.025 -12.404 -4.433 1.00 0.00 O ATOM 475 CB ARG A 34 2.498 -9.440 -4.887 1.00 0.00 C ATOM 476 CG ARG A 34 2.101 -7.961 -5.033 1.00 0.00 C ATOM 477 CD ARG A 34 3.295 -7.009 -4.802 1.00 0.00 C ATOM 478 NE ARG A 34 4.121 -6.976 -6.021 1.00 0.00 N ATOM 479 CZ ARG A 34 4.040 -5.992 -6.947 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.196 -4.977 -6.786 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.810 -6.056 -8.024 1.00 0.00 N ATOM 0 H ARG A 34 0.075 -10.442 -4.123 1.00 0.00 H new ATOM 0 HA ARG A 34 1.536 -10.086 -6.710 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.491 -9.713 -3.832 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.518 -9.577 -5.245 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.693 -7.793 -6.030 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.310 -7.727 -4.321 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.938 -6.008 -4.561 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.889 -7.348 -3.953 1.00 0.00 H new ATOM 0 HE ARG A 34 4.788 -7.733 -6.175 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.601 -4.935 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.143 -4.241 -7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.452 -6.839 -8.146 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.760 -5.322 -8.731 1.00 0.00 H new ATOM 495 N THR A 35 2.630 -12.289 -6.624 1.00 0.00 N ATOM 496 CA THR A 35 3.218 -13.615 -6.711 1.00 0.00 C ATOM 497 C THR A 35 4.742 -13.504 -6.913 1.00 0.00 C ATOM 498 O THR A 35 5.409 -14.480 -7.228 1.00 0.00 O ATOM 499 CB THR A 35 2.556 -14.296 -7.917 1.00 0.00 C ATOM 500 OG1 THR A 35 2.497 -13.320 -8.949 1.00 0.00 O ATOM 501 CG2 THR A 35 1.140 -14.780 -7.568 1.00 0.00 C ATOM 0 H THR A 35 2.673 -11.762 -7.496 1.00 0.00 H new ATOM 0 HA THR A 35 3.055 -14.190 -5.800 1.00 0.00 H new ATOM 0 HB THR A 35 3.127 -15.172 -8.225 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.081 -13.711 -9.746 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.694 -15.259 -8.440 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.192 -15.496 -6.748 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.528 -13.929 -7.268 1.00 0.00 H new ATOM 509 N ASP A 36 5.250 -12.271 -6.696 1.00 0.00 N ATOM 510 CA ASP A 36 6.671 -11.979 -6.876 1.00 0.00 C ATOM 511 C ASP A 36 7.422 -11.880 -5.528 1.00 0.00 C ATOM 512 O ASP A 36 8.640 -11.747 -5.498 1.00 0.00 O ATOM 513 CB ASP A 36 6.814 -10.689 -7.710 1.00 0.00 C ATOM 514 CG ASP A 36 6.157 -9.443 -7.089 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.799 -9.454 -5.914 1.00 0.00 O ATOM 516 OD2 ASP A 36 6.001 -8.446 -7.789 1.00 0.00 O ATOM 0 H ASP A 36 4.692 -11.471 -6.397 1.00 0.00 H new ATOM 0 HA ASP A 36 7.136 -12.806 -7.412 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.874 -10.486 -7.861 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.379 -10.859 -8.695 1.00 0.00 H new ATOM 521 N GLY A 37 6.647 -12.001 -4.424 1.00 0.00 N ATOM 522 CA GLY A 37 7.239 -12.023 -3.089 1.00 0.00 C ATOM 523 C GLY A 37 7.232 -10.679 -2.366 1.00 0.00 C ATOM 524 O GLY A 37 7.522 -10.615 -1.178 1.00 0.00 O ATOM 0 H GLY A 37 5.630 -12.083 -4.441 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.702 -12.750 -2.480 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.269 -12.372 -3.169 1.00 0.00 H new ATOM 528 N TYR A 38 6.938 -9.606 -3.120 1.00 0.00 N ATOM 529 CA TYR A 38 7.047 -8.285 -2.505 1.00 0.00 C ATOM 530 C TYR A 38 5.764 -7.922 -1.756 1.00 0.00 C ATOM 531 O TYR A 38 4.672 -8.406 -2.024 1.00 0.00 O ATOM 532 CB TYR A 38 7.533 -7.262 -3.546 1.00 0.00 C ATOM 533 CG TYR A 38 8.679 -7.867 -4.319 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.753 -8.467 -3.673 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.655 -7.928 -5.701 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.709 -9.166 -4.371 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.614 -8.623 -6.401 1.00 0.00 C ATOM 538 CZ TYR A 38 10.642 -9.267 -5.744 1.00 0.00 C ATOM 539 OH TYR A 38 11.562 -10.017 -6.440 1.00 0.00 O ATOM 0 H TYR A 38 6.641 -9.625 -4.096 1.00 0.00 H new ATOM 0 HA TYR A 38 7.811 -8.283 -1.728 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.720 -6.995 -4.222 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.852 -6.344 -3.053 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.839 -8.382 -2.600 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.869 -7.421 -6.240 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.520 -9.640 -3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.561 -8.665 -7.479 1.00 0.00 H new ATOM 0 HH TYR A 38 11.360 -9.975 -7.398 1.00 0.00 H new ATOM 549 N ARG A 39 6.017 -7.072 -0.755 1.00 0.00 N ATOM 550 CA ARG A 39 4.948 -6.627 0.155 1.00 0.00 C ATOM 551 C ARG A 39 4.618 -5.197 -0.281 1.00 0.00 C ATOM 552 O ARG A 39 5.526 -4.414 -0.532 1.00 0.00 O ATOM 553 CB ARG A 39 5.568 -6.624 1.565 1.00 0.00 C ATOM 554 CG ARG A 39 6.061 -8.008 2.044 1.00 0.00 C ATOM 555 CD ARG A 39 7.246 -7.885 3.034 1.00 0.00 C ATOM 556 NE ARG A 39 7.025 -6.888 4.085 1.00 0.00 N ATOM 557 CZ ARG A 39 6.323 -7.114 5.213 1.00 0.00 C ATOM 558 NH1 ARG A 39 5.637 -8.243 5.363 1.00 0.00 N ATOM 559 NH2 ARG A 39 6.340 -6.190 6.167 1.00 0.00 N ATOM 0 H ARG A 39 6.937 -6.681 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 39 4.053 -7.249 0.143 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.406 -5.927 1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.829 -6.249 2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.240 -8.540 2.524 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.367 -8.603 1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.426 -8.856 3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.147 -7.624 2.480 1.00 0.00 H new ATOM 0 HE ARG A 39 7.430 -5.961 3.954 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.640 -8.944 4.622 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.108 -8.408 6.219 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.876 -5.332 6.037 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.817 -6.338 7.030 1.00 0.00 H new ATOM 573 N TRP A 40 3.311 -4.894 -0.383 1.00 0.00 N ATOM 574 CA TRP A 40 2.872 -3.566 -0.785 1.00 0.00 C ATOM 575 C TRP A 40 1.884 -3.004 0.244 1.00 0.00 C ATOM 576 O TRP A 40 1.294 -3.734 1.036 1.00 0.00 O ATOM 577 CB TRP A 40 2.254 -3.594 -2.192 1.00 0.00 C ATOM 578 CG TRP A 40 0.934 -4.345 -2.253 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.793 -5.724 -2.420 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.408 -3.802 -2.226 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.519 -6.034 -2.514 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.290 -4.891 -2.400 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.920 -2.540 -2.071 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.639 -4.690 -2.431 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.305 -2.323 -2.097 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.165 -3.408 -2.282 1.00 0.00 C ATOM 0 H TRP A 40 2.555 -5.551 -0.192 1.00 0.00 H new ATOM 0 HA TRP A 40 3.740 -2.908 -0.822 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.098 -2.571 -2.533 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.960 -4.056 -2.882 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.606 -6.433 -2.467 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.888 -6.975 -2.650 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.250 -1.705 -1.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.304 -5.530 -2.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.703 -1.326 -1.975 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.234 -3.254 -2.309 1.00 0.00 H new ATOM 597 N CYS A 41 1.735 -1.670 0.173 1.00 0.00 N ATOM 598 CA CYS A 41 0.766 -0.976 0.991 1.00 0.00 C ATOM 599 C CYS A 41 0.102 0.072 0.093 1.00 0.00 C ATOM 600 O CYS A 41 0.708 0.590 -0.838 1.00 0.00 O ATOM 601 CB CYS A 41 1.433 -0.419 2.250 1.00 0.00 C ATOM 602 SG CYS A 41 3.054 0.379 1.986 1.00 0.00 S ATOM 0 H CYS A 41 2.278 -1.066 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.014 -1.635 1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.760 0.306 2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.559 -1.232 2.965 1.00 0.00 H new ATOM 607 N GLY A 42 -1.190 0.311 0.380 1.00 0.00 N ATOM 608 CA GLY A 42 -1.942 1.258 -0.420 1.00 0.00 C ATOM 609 C GLY A 42 -1.565 2.697 -0.047 1.00 0.00 C ATOM 610 O GLY A 42 -0.973 2.966 0.992 1.00 0.00 O ATOM 0 H GLY A 42 -1.711 -0.130 1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.744 1.087 -1.478 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.010 1.105 -0.267 1.00 0.00 H new ATOM 614 N THR A 43 -1.991 3.597 -0.942 1.00 0.00 N ATOM 615 CA THR A 43 -1.881 5.027 -0.697 1.00 0.00 C ATOM 616 C THR A 43 -3.327 5.510 -0.727 1.00 0.00 C ATOM 617 O THR A 43 -4.164 4.880 -1.358 1.00 0.00 O ATOM 618 CB THR A 43 -1.010 5.721 -1.764 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.824 4.933 -2.914 1.00 0.00 O ATOM 620 CG2 THR A 43 0.389 6.008 -1.239 1.00 0.00 C ATOM 0 H THR A 43 -2.413 3.354 -1.838 1.00 0.00 H new ATOM 0 HA THR A 43 -1.388 5.259 0.247 1.00 0.00 H new ATOM 0 HB THR A 43 -1.552 6.635 -2.008 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.675 4.520 -3.169 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.976 6.497 -2.016 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.324 6.661 -0.368 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.870 5.072 -0.956 1.00 0.00 H new ATOM 628 N THR A 44 -3.529 6.622 0.007 1.00 0.00 N ATOM 629 CA THR A 44 -4.831 7.241 0.230 1.00 0.00 C ATOM 630 C THR A 44 -5.594 6.395 1.261 1.00 0.00 C ATOM 631 O THR A 44 -5.177 5.309 1.649 1.00 0.00 O ATOM 632 CB THR A 44 -5.669 7.504 -1.049 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.447 6.359 -1.350 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.799 7.967 -2.233 1.00 0.00 C ATOM 0 H THR A 44 -2.767 7.119 0.468 1.00 0.00 H new ATOM 0 HA THR A 44 -4.651 8.246 0.612 1.00 0.00 H new ATOM 0 HB THR A 44 -6.350 8.333 -0.857 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.995 6.535 -2.143 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.431 8.138 -3.104 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.288 8.893 -1.969 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.062 7.199 -2.465 1.00 0.00 H new ATOM 642 N GLU A 45 -6.730 6.969 1.684 1.00 0.00 N ATOM 643 CA GLU A 45 -7.613 6.262 2.591 1.00 0.00 C ATOM 644 C GLU A 45 -8.291 5.082 1.865 1.00 0.00 C ATOM 645 O GLU A 45 -8.673 4.101 2.490 1.00 0.00 O ATOM 646 CB GLU A 45 -8.619 7.235 3.251 1.00 0.00 C ATOM 647 CG GLU A 45 -9.875 7.624 2.436 1.00 0.00 C ATOM 648 CD GLU A 45 -9.637 8.503 1.194 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.756 8.217 0.390 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.372 9.465 1.001 1.00 0.00 O ATOM 0 H GLU A 45 -7.045 7.901 1.414 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.028 5.835 3.406 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.951 6.790 4.189 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.085 8.151 3.504 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.373 6.708 2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.564 8.147 3.099 1.00 0.00 H new ATOM 657 N ASP A 46 -8.438 5.238 0.525 1.00 0.00 N ATOM 658 CA ASP A 46 -9.095 4.211 -0.285 1.00 0.00 C ATOM 659 C ASP A 46 -8.262 3.849 -1.532 1.00 0.00 C ATOM 660 O ASP A 46 -8.224 4.568 -2.527 1.00 0.00 O ATOM 661 CB ASP A 46 -10.525 4.618 -0.696 1.00 0.00 C ATOM 662 CG ASP A 46 -11.231 3.454 -1.412 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.853 2.300 -1.220 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.173 3.685 -2.159 1.00 0.00 O ATOM 0 H ASP A 46 -8.114 6.052 0.002 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.170 3.326 0.347 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.095 4.909 0.187 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.488 5.488 -1.352 1.00 0.00 H new ATOM 669 N TYR A 47 -7.644 2.657 -1.433 1.00 0.00 N ATOM 670 CA TYR A 47 -6.886 2.128 -2.566 1.00 0.00 C ATOM 671 C TYR A 47 -7.834 1.794 -3.727 1.00 0.00 C ATOM 672 O TYR A 47 -7.490 1.946 -4.895 1.00 0.00 O ATOM 673 CB TYR A 47 -6.169 0.836 -2.125 1.00 0.00 C ATOM 674 CG TYR A 47 -5.454 0.184 -3.274 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.263 0.711 -3.729 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.967 -0.939 -3.906 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.582 0.120 -4.777 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.268 -1.557 -4.930 1.00 0.00 C ATOM 679 CZ TYR A 47 -4.067 -1.026 -5.373 1.00 0.00 C ATOM 680 OH TYR A 47 -3.347 -1.613 -6.393 1.00 0.00 O ATOM 0 H TYR A 47 -7.656 2.063 -0.604 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.163 2.875 -2.894 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.455 1.067 -1.334 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.896 0.140 -1.705 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.858 1.596 -3.261 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.922 -1.336 -3.596 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.662 0.559 -5.133 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.660 -2.455 -5.384 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.819 -2.412 -6.708 1.00 0.00 H new ATOM 690 N ASP A 48 -9.026 1.297 -3.339 1.00 0.00 N ATOM 691 CA ASP A 48 -9.971 0.837 -4.346 1.00 0.00 C ATOM 692 C ASP A 48 -10.345 1.964 -5.324 1.00 0.00 C ATOM 693 O ASP A 48 -10.450 1.764 -6.530 1.00 0.00 O ATOM 694 CB ASP A 48 -11.233 0.230 -3.693 1.00 0.00 C ATOM 695 CG ASP A 48 -10.891 -0.977 -2.801 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.125 -1.832 -3.242 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.387 -1.063 -1.674 1.00 0.00 O ATOM 0 H ASP A 48 -9.339 1.210 -2.372 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.479 0.051 -4.919 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.736 0.992 -3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.932 -0.079 -4.470 1.00 0.00 H new ATOM 702 N ARG A 49 -10.546 3.165 -4.752 1.00 0.00 N ATOM 703 CA ARG A 49 -10.885 4.313 -5.586 1.00 0.00 C ATOM 704 C ARG A 49 -9.697 4.764 -6.478 1.00 0.00 C ATOM 705 O ARG A 49 -9.825 4.792 -7.700 1.00 0.00 O ATOM 706 CB ARG A 49 -11.407 5.463 -4.695 1.00 0.00 C ATOM 707 CG ARG A 49 -11.762 6.784 -5.410 1.00 0.00 C ATOM 708 CD ARG A 49 -11.051 7.975 -4.718 1.00 0.00 C ATOM 709 NE ARG A 49 -11.732 8.288 -3.452 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.104 8.469 -2.263 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.795 8.309 -2.121 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.820 8.819 -1.201 1.00 0.00 N ATOM 0 H ARG A 49 -10.481 3.355 -3.752 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.676 4.016 -6.274 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.295 5.111 -4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.652 5.677 -3.938 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.463 6.731 -6.457 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.841 6.936 -5.394 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.006 7.728 -4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.059 8.847 -5.372 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.748 8.375 -3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.224 8.041 -2.923 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.359 8.454 -1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.828 8.948 -1.286 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -11.362 8.959 -0.300 1.00 0.00 H new ATOM 726 N ASP A 50 -8.588 5.148 -5.813 1.00 0.00 N ATOM 727 CA ASP A 50 -7.442 5.780 -6.481 1.00 0.00 C ATOM 728 C ASP A 50 -6.522 4.873 -7.325 1.00 0.00 C ATOM 729 O ASP A 50 -5.973 5.309 -8.330 1.00 0.00 O ATOM 730 CB ASP A 50 -6.565 6.463 -5.416 1.00 0.00 C ATOM 731 CG ASP A 50 -7.366 7.560 -4.704 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.624 8.600 -5.301 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.743 7.364 -3.555 1.00 0.00 O ATOM 0 H ASP A 50 -8.466 5.028 -4.807 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.902 6.464 -7.195 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.218 5.726 -4.692 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.679 6.893 -5.883 1.00 0.00 H new ATOM 738 N LYS A 51 -6.299 3.638 -6.838 1.00 0.00 N ATOM 739 CA LYS A 51 -5.355 2.717 -7.467 1.00 0.00 C ATOM 740 C LYS A 51 -3.933 3.296 -7.456 1.00 0.00 C ATOM 741 O LYS A 51 -3.350 3.620 -8.490 1.00 0.00 O ATOM 742 CB LYS A 51 -5.707 2.301 -8.911 1.00 0.00 C ATOM 743 CG LYS A 51 -7.053 1.552 -9.022 1.00 0.00 C ATOM 744 CD LYS A 51 -8.268 2.433 -8.722 1.00 0.00 C ATOM 745 CE LYS A 51 -9.560 1.944 -9.379 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.693 2.723 -8.894 1.00 0.00 N ATOM 0 H LYS A 51 -6.763 3.262 -6.011 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.419 1.815 -6.858 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.742 3.191 -9.539 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.913 1.665 -9.302 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.150 1.143 -10.028 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.048 0.707 -8.333 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.415 2.479 -7.643 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.061 3.449 -9.059 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.483 2.035 -10.463 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.713 0.888 -9.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.468 2.676 -9.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.017 2.336 -7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.403 3.714 -8.765 1.00 0.00 H new ATOM 760 N LYS A 52 -3.408 3.383 -6.223 1.00 0.00 N ATOM 761 CA LYS A 52 -2.022 3.766 -6.052 1.00 0.00 C ATOM 762 C LYS A 52 -1.456 3.009 -4.866 1.00 0.00 C ATOM 763 O LYS A 52 -2.124 2.877 -3.844 1.00 0.00 O ATOM 764 CB LYS A 52 -1.863 5.276 -5.808 1.00 0.00 C ATOM 765 CG LYS A 52 -1.847 6.062 -7.115 1.00 0.00 C ATOM 766 CD LYS A 52 -0.630 5.656 -7.982 1.00 0.00 C ATOM 767 CE LYS A 52 -0.960 4.978 -9.319 1.00 0.00 C ATOM 768 NZ LYS A 52 -2.197 5.474 -9.905 1.00 0.00 N ATOM 0 H LYS A 52 -3.917 3.196 -5.359 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.486 3.523 -6.969 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.680 5.631 -5.180 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.938 5.461 -5.261 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.770 5.880 -7.666 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.808 7.130 -6.902 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.038 6.549 -8.185 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.001 4.982 -7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.140 5.141 -10.018 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.040 3.902 -9.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.273 5.143 -10.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.007 5.120 -9.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.196 6.514 -9.889 1.00 0.00 H new ATOM 782 N TYR A 53 -0.206 2.545 -5.032 1.00 0.00 N ATOM 783 CA TYR A 53 0.432 1.824 -3.955 1.00 0.00 C ATOM 784 C TYR A 53 1.942 2.032 -3.980 1.00 0.00 C ATOM 785 O TYR A 53 2.531 2.488 -4.953 1.00 0.00 O ATOM 786 CB TYR A 53 0.095 0.329 -4.068 1.00 0.00 C ATOM 787 CG TYR A 53 0.846 -0.398 -5.157 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.387 -0.440 -6.466 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.017 -1.069 -4.848 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.060 -1.187 -7.430 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.688 -1.823 -5.793 1.00 0.00 C ATOM 792 CZ TYR A 53 2.211 -1.892 -7.091 1.00 0.00 C ATOM 793 OH TYR A 53 2.892 -2.670 -8.013 1.00 0.00 O ATOM 0 H TYR A 53 0.354 2.658 -5.877 1.00 0.00 H new ATOM 0 HA TYR A 53 0.058 2.207 -3.006 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.307 -0.152 -3.113 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.975 0.223 -4.248 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.500 0.112 -6.740 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.415 -1.002 -3.846 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.688 -1.219 -8.443 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.585 -2.359 -5.518 1.00 0.00 H new ATOM 0 HH TYR A 53 2.775 -2.292 -8.910 1.00 0.00 H new ATOM 803 N GLY A 54 2.514 1.639 -2.837 1.00 0.00 N ATOM 804 CA GLY A 54 3.959 1.704 -2.636 1.00 0.00 C ATOM 805 C GLY A 54 4.430 0.325 -2.153 1.00 0.00 C ATOM 806 O GLY A 54 3.599 -0.538 -1.878 1.00 0.00 O ATOM 0 H GLY A 54 1.995 1.273 -2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.462 1.975 -3.564 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.208 2.471 -1.903 1.00 0.00 H new ATOM 810 N PHE A 55 5.767 0.141 -2.025 1.00 0.00 N ATOM 811 CA PHE A 55 6.238 -1.142 -1.496 1.00 0.00 C ATOM 812 C PHE A 55 6.385 -0.896 0.017 1.00 0.00 C ATOM 813 O PHE A 55 6.665 0.208 0.460 1.00 0.00 O ATOM 814 CB PHE A 55 7.553 -1.665 -2.121 1.00 0.00 C ATOM 815 CG PHE A 55 7.390 -2.353 -3.463 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.429 -1.971 -4.400 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.230 -3.417 -3.788 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.317 -2.627 -5.621 1.00 0.00 C ATOM 819 CE2 PHE A 55 8.115 -4.077 -5.005 1.00 0.00 C ATOM 820 CZ PHE A 55 7.160 -3.683 -5.924 1.00 0.00 C ATOM 0 H PHE A 55 6.489 0.820 -2.265 1.00 0.00 H new ATOM 0 HA PHE A 55 5.530 -1.933 -1.743 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.241 -0.828 -2.239 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.017 -2.363 -1.425 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.762 -1.153 -4.173 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.983 -3.734 -3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.570 -2.312 -6.335 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.774 -4.901 -5.234 1.00 0.00 H new ATOM 0 HZ PHE A 55 7.072 -4.195 -6.871 1.00 0.00 H new