USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 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 CYS SG : rot -148:sc= 1.75 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0026 K(o=2.1,f=1.5) USER MOD Set 1.3: A 42 HIS : no HE2:sc= 0.374 K(o=2.1,f=-0.83) USER MOD Set 2.1: A 11 CYS SG : rot -154:sc= -0.429 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -0.135 K(o=-0.96,f=-4.4) USER MOD Set 2.3: A 30 CYS SG : rot -100:sc= -0.858 USER MOD Set 2.4: A 33 CYS SG : rot 130:sc= 0.46 USER MOD Single : A 9 SER OG : rot 28:sc= 1.09 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.635 X(o=-0.64,f=-0.18) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.249 X(o=-0.25,f=-0.56) USER MOD Single : A 36 SER OG : rot -55:sc= 1.09 USER MOD Single : A 38 THR OG1 : rot -3:sc= 0.657 USER MOD Single : A 39 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.026) USER MOD Single : A 43 THR OG1 : rot 86:sc= 0.862 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -6.096 -6.170 9.589 1.00 0.00 N ATOM 82 CA SER A 9 -4.667 -6.222 9.876 1.00 0.00 C ATOM 83 C SER A 9 -4.251 -5.059 10.772 1.00 0.00 C ATOM 84 O SER A 9 -4.221 -3.906 10.340 1.00 0.00 O ATOM 85 CB SER A 9 -3.863 -6.190 8.575 1.00 0.00 C ATOM 86 OG SER A 9 -4.018 -4.949 7.909 1.00 0.00 O ATOM 0 HA SER A 9 -4.460 -7.155 10.400 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.808 -6.361 8.792 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.189 -7.000 7.922 1.00 0.00 H new ATOM 0 HG SER A 9 -4.214 -4.248 8.565 1.00 0.00 H new ATOM 92 N LEU A 10 -3.931 -5.371 12.024 1.00 0.00 N ATOM 93 CA LEU A 10 -3.516 -4.354 12.983 1.00 0.00 C ATOM 94 C LEU A 10 -2.052 -4.535 13.370 1.00 0.00 C ATOM 95 O LEU A 10 -1.570 -5.660 13.509 1.00 0.00 O ATOM 96 CB LEU A 10 -4.397 -4.413 14.232 1.00 0.00 C ATOM 97 CG LEU A 10 -5.904 -4.501 13.988 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.579 -5.295 15.095 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.509 -3.109 13.882 1.00 0.00 C ATOM 0 H LEU A 10 -3.951 -6.320 12.398 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.630 -3.378 12.512 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.094 -5.276 14.825 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.198 -3.527 14.835 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.070 -5.020 13.044 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.651 -5.347 14.904 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.166 -6.303 15.123 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.404 -4.805 16.053 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.582 -3.191 13.708 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.332 -2.564 14.809 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.047 -2.574 13.052 1.00 0.00 H new ATOM 111 N CYS A 11 -1.349 -3.421 13.545 1.00 0.00 N ATOM 112 CA CYS A 11 0.060 -3.456 13.918 1.00 0.00 C ATOM 113 C CYS A 11 0.303 -4.472 15.030 1.00 0.00 C ATOM 114 O CYS A 11 -0.434 -4.542 16.013 1.00 0.00 O ATOM 115 CB CYS A 11 0.524 -2.069 14.369 1.00 0.00 C ATOM 116 SG CYS A 11 2.284 -1.731 14.041 1.00 0.00 S ATOM 0 H CYS A 11 -1.732 -2.482 13.434 1.00 0.00 H new ATOM 0 HA CYS A 11 0.635 -3.758 13.042 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.080 -1.314 13.866 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.338 -1.965 15.438 1.00 0.00 H new ATOM 0 HG CYS A 11 2.719 -0.840 14.882 1.00 0.00 H new ATOM 121 N PRO A 12 1.363 -5.279 14.872 1.00 0.00 N ATOM 122 CA PRO A 12 1.729 -6.305 15.853 1.00 0.00 C ATOM 123 C PRO A 12 2.256 -5.705 17.151 1.00 0.00 C ATOM 124 O PRO A 12 2.599 -6.429 18.086 1.00 0.00 O ATOM 125 CB PRO A 12 2.831 -7.097 15.143 1.00 0.00 C ATOM 126 CG PRO A 12 3.418 -6.136 14.167 1.00 0.00 C ATOM 127 CD PRO A 12 2.286 -5.251 13.725 1.00 0.00 C ATOM 0 HA PRO A 12 0.872 -6.911 16.148 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.581 -7.452 15.849 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.426 -7.975 14.640 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.214 -5.551 14.627 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.857 -6.661 13.319 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.628 -4.239 13.509 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.812 -5.627 12.819 1.00 0.00 H new ATOM 135 N GLN A 13 2.318 -4.378 17.202 1.00 0.00 N ATOM 136 CA GLN A 13 2.804 -3.681 18.387 1.00 0.00 C ATOM 137 C GLN A 13 1.821 -2.600 18.825 1.00 0.00 C ATOM 138 O GLN A 13 1.526 -2.458 20.012 1.00 0.00 O ATOM 139 CB GLN A 13 4.175 -3.060 18.114 1.00 0.00 C ATOM 140 CG GLN A 13 4.875 -2.556 19.365 1.00 0.00 C ATOM 141 CD GLN A 13 6.360 -2.336 19.154 1.00 0.00 C ATOM 142 OE1 GLN A 13 6.767 -1.478 18.370 1.00 0.00 O ATOM 143 NE2 GLN A 13 7.180 -3.113 19.853 1.00 0.00 N ATOM 0 H GLN A 13 2.038 -3.764 16.437 1.00 0.00 H new ATOM 0 HA GLN A 13 2.897 -4.409 19.192 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.809 -3.800 17.626 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.057 -2.232 17.415 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.414 -1.620 19.683 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.729 -3.273 20.173 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.800 -3.811 20.492 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.190 -3.011 19.751 1.00 0.00 H new ATOM 152 N HIS A 14 1.317 -1.839 17.858 1.00 0.00 N ATOM 153 CA HIS A 14 0.367 -0.770 18.144 1.00 0.00 C ATOM 154 C HIS A 14 -1.068 -1.274 18.028 1.00 0.00 C ATOM 155 O HIS A 14 -2.007 -0.613 18.473 1.00 0.00 O ATOM 156 CB HIS A 14 0.586 0.404 17.189 1.00 0.00 C ATOM 157 CG HIS A 14 1.935 1.042 17.324 1.00 0.00 C ATOM 158 ND1 HIS A 14 2.957 0.837 16.421 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.426 1.885 18.262 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.019 1.526 16.800 1.00 0.00 C ATOM 161 NE2 HIS A 14 3.723 2.170 17.914 1.00 0.00 N ATOM 0 H HIS A 14 1.551 -1.943 16.871 1.00 0.00 H new ATOM 0 HA HIS A 14 0.534 -0.433 19.167 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.458 0.056 16.164 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.182 1.156 17.369 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.896 2.263 19.124 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.968 1.557 16.286 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.355 2.780 18.432 1.00 0.00 H new ATOM 169 N HIS A 15 -1.232 -2.448 17.425 1.00 0.00 N ATOM 170 CA HIS A 15 -2.553 -3.040 17.250 1.00 0.00 C ATOM 171 C HIS A 15 -3.534 -2.022 16.677 1.00 0.00 C ATOM 172 O HIS A 15 -4.655 -1.883 17.165 1.00 0.00 O ATOM 173 CB HIS A 15 -3.076 -3.574 18.584 1.00 0.00 C ATOM 174 CG HIS A 15 -2.225 -4.657 19.171 1.00 0.00 C ATOM 175 ND1 HIS A 15 -2.721 -5.634 20.009 1.00 0.00 N ATOM 176 CD2 HIS A 15 -0.903 -4.916 19.035 1.00 0.00 C ATOM 177 CE1 HIS A 15 -1.741 -6.445 20.365 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.627 -6.031 19.787 1.00 0.00 N ATOM 0 H HIS A 15 -0.466 -3.008 17.050 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.463 -3.867 16.546 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.142 -2.750 19.295 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.087 -3.955 18.442 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.197 -4.351 18.445 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.834 -7.301 21.017 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.289 -6.469 19.884 1.00 0.00 H new ATOM 186 N GLU A 16 -3.102 -1.311 15.640 1.00 0.00 N ATOM 187 CA GLU A 16 -3.942 -0.304 15.002 1.00 0.00 C ATOM 188 C GLU A 16 -4.107 -0.597 13.513 1.00 0.00 C ATOM 189 O GLU A 16 -3.265 -1.254 12.902 1.00 0.00 O ATOM 190 CB GLU A 16 -3.342 1.090 15.196 1.00 0.00 C ATOM 191 CG GLU A 16 -3.709 1.731 16.524 1.00 0.00 C ATOM 192 CD GLU A 16 -5.207 1.858 16.716 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.896 2.273 15.761 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.691 1.543 17.823 1.00 0.00 O ATOM 0 H GLU A 16 -2.176 -1.414 15.224 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.925 -0.337 15.472 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.257 1.023 15.122 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.677 1.737 14.385 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.291 1.138 17.337 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.254 2.720 16.584 1.00 0.00 H new ATOM 201 N ALA A 17 -5.198 -0.104 12.936 1.00 0.00 N ATOM 202 CA ALA A 17 -5.473 -0.310 11.520 1.00 0.00 C ATOM 203 C ALA A 17 -4.247 0.006 10.671 1.00 0.00 C ATOM 204 O ALA A 17 -3.742 1.129 10.685 1.00 0.00 O ATOM 205 CB ALA A 17 -6.655 0.542 11.082 1.00 0.00 C ATOM 0 H ALA A 17 -5.906 0.441 13.428 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.723 -1.361 11.373 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.849 0.378 10.022 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.537 0.265 11.659 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.427 1.595 11.250 1.00 0.00 H new ATOM 211 N LEU A 18 -3.771 -0.991 9.933 1.00 0.00 N ATOM 212 CA LEU A 18 -2.603 -0.820 9.077 1.00 0.00 C ATOM 213 C LEU A 18 -3.008 -0.312 7.697 1.00 0.00 C ATOM 214 O LEU A 18 -3.268 -1.100 6.787 1.00 0.00 O ATOM 215 CB LEU A 18 -1.844 -2.141 8.945 1.00 0.00 C ATOM 216 CG LEU A 18 -1.366 -2.775 10.252 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.792 -4.160 9.995 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.335 -1.885 10.930 1.00 0.00 C ATOM 0 H LEU A 18 -4.176 -1.927 9.910 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.951 -0.079 9.539 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.487 -2.856 8.432 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.976 -1.976 8.306 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.222 -2.878 10.919 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.457 -4.595 10.936 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.560 -4.796 9.554 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.053 -4.083 9.310 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.006 -2.352 11.858 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.521 -1.750 10.268 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.780 -0.915 11.150 1.00 0.00 H new ATOM 230 N SER A 19 -3.058 1.008 7.548 1.00 0.00 N ATOM 231 CA SER A 19 -3.433 1.620 6.279 1.00 0.00 C ATOM 232 C SER A 19 -2.200 2.119 5.531 1.00 0.00 C ATOM 233 O SER A 19 -2.271 3.080 4.765 1.00 0.00 O ATOM 234 CB SER A 19 -4.404 2.779 6.515 1.00 0.00 C ATOM 235 OG SER A 19 -5.718 2.304 6.748 1.00 0.00 O ATOM 0 H SER A 19 -2.844 1.674 8.290 1.00 0.00 H new ATOM 0 HA SER A 19 -3.924 0.862 5.669 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.070 3.369 7.369 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.402 3.442 5.649 1.00 0.00 H new ATOM 0 HG SER A 19 -6.319 3.064 6.898 1.00 0.00 H new ATOM 241 N LEU A 20 -1.071 1.458 5.759 1.00 0.00 N ATOM 242 CA LEU A 20 0.179 1.833 5.107 1.00 0.00 C ATOM 243 C LEU A 20 1.012 0.598 4.777 1.00 0.00 C ATOM 244 O LEU A 20 0.650 -0.523 5.135 1.00 0.00 O ATOM 245 CB LEU A 20 0.981 2.778 6.003 1.00 0.00 C ATOM 246 CG LEU A 20 0.426 4.195 6.150 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.214 4.971 7.195 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.453 4.920 4.813 1.00 0.00 C ATOM 0 H LEU A 20 -0.995 0.660 6.390 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.064 2.345 4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.052 2.332 6.995 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.995 2.845 5.610 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.610 4.126 6.482 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.805 5.977 7.286 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.143 4.462 8.156 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.259 5.030 6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.054 5.927 4.937 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.480 4.978 4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.156 4.375 4.091 1.00 0.00 H new ATOM 260 N PHE A 21 2.132 0.812 4.094 1.00 0.00 N ATOM 261 CA PHE A 21 3.018 -0.283 3.716 1.00 0.00 C ATOM 262 C PHE A 21 4.371 0.247 3.252 1.00 0.00 C ATOM 263 O PHE A 21 4.452 1.029 2.304 1.00 0.00 O ATOM 264 CB PHE A 21 2.380 -1.125 2.608 1.00 0.00 C ATOM 265 CG PHE A 21 3.206 -2.313 2.207 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.116 -3.505 2.909 1.00 0.00 C ATOM 267 CD2 PHE A 21 4.073 -2.239 1.129 1.00 0.00 C ATOM 268 CE1 PHE A 21 3.875 -4.600 2.542 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.833 -3.331 0.757 1.00 0.00 C ATOM 270 CZ PHE A 21 4.735 -4.513 1.466 1.00 0.00 C ATOM 0 H PHE A 21 2.447 1.733 3.791 1.00 0.00 H new ATOM 0 HA PHE A 21 3.175 -0.909 4.594 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.401 -1.469 2.942 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.215 -0.495 1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.445 -3.579 3.752 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.156 -1.317 0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.795 -5.523 3.097 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.503 -3.261 -0.087 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.330 -5.367 1.179 1.00 0.00 H new ATOM 280 N CYS A 22 5.432 -0.183 3.927 1.00 0.00 N ATOM 281 CA CYS A 22 6.782 0.248 3.586 1.00 0.00 C ATOM 282 C CYS A 22 7.365 -0.618 2.473 1.00 0.00 C ATOM 283 O CYS A 22 7.597 -1.813 2.658 1.00 0.00 O ATOM 284 CB CYS A 22 7.685 0.188 4.819 1.00 0.00 C ATOM 285 SG CYS A 22 9.370 0.821 4.538 1.00 0.00 S ATOM 0 H CYS A 22 5.382 -0.830 4.714 1.00 0.00 H new ATOM 0 HA CYS A 22 6.729 1.277 3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.223 0.761 5.623 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.749 -0.845 5.160 1.00 0.00 H new ATOM 0 HG CYS A 22 10.208 0.176 5.295 1.00 0.00 H new ATOM 290 N TYR A 23 7.599 -0.007 1.317 1.00 0.00 N ATOM 291 CA TYR A 23 8.153 -0.721 0.173 1.00 0.00 C ATOM 292 C TYR A 23 9.489 -1.367 0.528 1.00 0.00 C ATOM 293 O TYR A 23 9.679 -2.568 0.341 1.00 0.00 O ATOM 294 CB TYR A 23 8.332 0.230 -1.011 1.00 0.00 C ATOM 295 CG TYR A 23 7.146 0.260 -1.949 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.984 -0.712 -2.928 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.187 1.262 -1.856 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.902 -0.689 -3.787 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.102 1.293 -2.710 1.00 0.00 C ATOM 300 CZ TYR A 23 4.964 0.316 -3.674 1.00 0.00 C ATOM 301 OH TYR A 23 3.885 0.344 -4.527 1.00 0.00 O ATOM 0 H TYR A 23 7.414 0.982 1.147 1.00 0.00 H new ATOM 0 HA TYR A 23 7.452 -1.508 -0.105 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.511 1.237 -0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.220 -0.064 -1.571 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.717 -1.500 -3.019 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.292 2.029 -1.103 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.791 -1.453 -4.542 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.365 2.078 -2.624 1.00 0.00 H new ATOM 0 HH TYR A 23 3.319 1.115 -4.313 1.00 0.00 H new ATOM 311 N GLU A 24 10.410 -0.559 1.042 1.00 0.00 N ATOM 312 CA GLU A 24 11.729 -1.050 1.424 1.00 0.00 C ATOM 313 C GLU A 24 11.613 -2.271 2.331 1.00 0.00 C ATOM 314 O GLU A 24 12.111 -3.350 2.006 1.00 0.00 O ATOM 315 CB GLU A 24 12.523 0.050 2.131 1.00 0.00 C ATOM 316 CG GLU A 24 13.321 0.930 1.182 1.00 0.00 C ATOM 317 CD GLU A 24 12.442 1.657 0.183 1.00 0.00 C ATOM 318 OE1 GLU A 24 11.942 1.000 -0.754 1.00 0.00 O ATOM 319 OE2 GLU A 24 12.256 2.882 0.338 1.00 0.00 O ATOM 0 H GLU A 24 10.268 0.438 1.204 1.00 0.00 H new ATOM 0 HA GLU A 24 12.256 -1.342 0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.835 0.675 2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.204 -0.409 2.848 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.888 1.660 1.760 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.044 0.316 0.645 1.00 0.00 H new ATOM 326 N ASP A 25 10.953 -2.094 3.471 1.00 0.00 N ATOM 327 CA ASP A 25 10.770 -3.180 4.426 1.00 0.00 C ATOM 328 C ASP A 25 9.857 -4.260 3.853 1.00 0.00 C ATOM 329 O ASP A 25 9.799 -5.375 4.370 1.00 0.00 O ATOM 330 CB ASP A 25 10.188 -2.645 5.735 1.00 0.00 C ATOM 331 CG ASP A 25 11.148 -1.722 6.460 1.00 0.00 C ATOM 332 OD1 ASP A 25 11.322 -0.571 6.008 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.724 -2.151 7.482 1.00 0.00 O ATOM 0 H ASP A 25 10.536 -1.208 3.756 1.00 0.00 H new ATOM 0 HA ASP A 25 11.746 -3.623 4.626 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.262 -2.110 5.526 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.932 -3.482 6.385 1.00 0.00 H new ATOM 338 N GLN A 26 9.145 -3.919 2.784 1.00 0.00 N ATOM 339 CA GLN A 26 8.233 -4.859 2.142 1.00 0.00 C ATOM 340 C GLN A 26 7.225 -5.410 3.145 1.00 0.00 C ATOM 341 O GLN A 26 6.787 -6.554 3.033 1.00 0.00 O ATOM 342 CB GLN A 26 9.017 -6.008 1.506 1.00 0.00 C ATOM 343 CG GLN A 26 9.754 -5.613 0.236 1.00 0.00 C ATOM 344 CD GLN A 26 8.821 -5.412 -0.942 1.00 0.00 C ATOM 345 OE1 GLN A 26 8.687 -6.286 -1.798 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.169 -4.256 -0.991 1.00 0.00 N ATOM 0 H GLN A 26 9.182 -2.999 2.344 1.00 0.00 H new ATOM 0 HA GLN A 26 7.689 -4.325 1.363 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.737 -6.390 2.230 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.330 -6.823 1.279 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.311 -4.693 0.415 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.484 -6.384 -0.011 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.310 -3.559 -0.259 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.527 -4.065 -1.760 1.00 0.00 H new ATOM 355 N GLU A 27 6.862 -4.587 4.124 1.00 0.00 N ATOM 356 CA GLU A 27 5.906 -4.994 5.147 1.00 0.00 C ATOM 357 C GLU A 27 4.854 -3.911 5.370 1.00 0.00 C ATOM 358 O GLU A 27 4.976 -2.798 4.859 1.00 0.00 O ATOM 359 CB GLU A 27 6.629 -5.296 6.462 1.00 0.00 C ATOM 360 CG GLU A 27 7.231 -4.067 7.122 1.00 0.00 C ATOM 361 CD GLU A 27 8.256 -4.418 8.183 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.747 -5.566 8.176 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.567 -3.545 9.019 1.00 0.00 O ATOM 0 H GLU A 27 7.215 -3.636 4.230 1.00 0.00 H new ATOM 0 HA GLU A 27 5.405 -5.898 4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.928 -5.763 7.154 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.421 -6.021 6.273 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.700 -3.444 6.361 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.435 -3.475 7.573 1.00 0.00 H new ATOM 370 N ALA A 28 3.821 -4.246 6.137 1.00 0.00 N ATOM 371 CA ALA A 28 2.749 -3.303 6.429 1.00 0.00 C ATOM 372 C ALA A 28 2.944 -2.656 7.796 1.00 0.00 C ATOM 373 O ALA A 28 3.434 -3.291 8.730 1.00 0.00 O ATOM 374 CB ALA A 28 1.399 -4.001 6.360 1.00 0.00 C ATOM 0 H ALA A 28 3.704 -5.164 6.567 1.00 0.00 H new ATOM 0 HA ALA A 28 2.777 -2.515 5.677 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.607 -3.285 6.580 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.251 -4.409 5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.370 -4.810 7.090 1.00 0.00 H new ATOM 380 N VAL A 29 2.558 -1.389 7.907 1.00 0.00 N ATOM 381 CA VAL A 29 2.690 -0.657 9.161 1.00 0.00 C ATOM 382 C VAL A 29 1.497 0.266 9.386 1.00 0.00 C ATOM 383 O VAL A 29 0.683 0.477 8.487 1.00 0.00 O ATOM 384 CB VAL A 29 3.984 0.179 9.189 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.199 -0.712 8.982 1.00 0.00 C ATOM 386 CG2 VAL A 29 3.931 1.277 8.138 1.00 0.00 C ATOM 0 H VAL A 29 2.151 -0.848 7.144 1.00 0.00 H new ATOM 0 HA VAL A 29 2.728 -1.399 9.959 1.00 0.00 H new ATOM 0 HB VAL A 29 4.072 0.650 10.168 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.104 -0.105 9.005 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.243 -1.458 9.776 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.123 -1.213 8.017 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.853 1.858 8.172 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.820 0.830 7.150 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.082 1.931 8.338 1.00 0.00 H new ATOM 396 N CYS A 30 1.400 0.814 10.593 1.00 0.00 N ATOM 397 CA CYS A 30 0.307 1.714 10.939 1.00 0.00 C ATOM 398 C CYS A 30 0.718 3.170 10.739 1.00 0.00 C ATOM 399 O CYS A 30 1.848 3.459 10.343 1.00 0.00 O ATOM 400 CB CYS A 30 -0.127 1.490 12.389 1.00 0.00 C ATOM 401 SG CYS A 30 1.125 1.970 13.622 1.00 0.00 S ATOM 0 H CYS A 30 2.066 0.650 11.348 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.532 1.497 10.278 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.040 2.055 12.575 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.371 0.436 12.526 1.00 0.00 H new ATOM 0 HG CYS A 30 1.749 0.910 14.042 1.00 0.00 H new ATOM 406 N LEU A 31 -0.206 4.083 11.016 1.00 0.00 N ATOM 407 CA LEU A 31 0.059 5.510 10.867 1.00 0.00 C ATOM 408 C LEU A 31 1.218 5.944 11.758 1.00 0.00 C ATOM 409 O LEU A 31 2.008 6.813 11.386 1.00 0.00 O ATOM 410 CB LEU A 31 -1.193 6.320 11.208 1.00 0.00 C ATOM 411 CG LEU A 31 -1.430 6.595 12.693 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.210 7.887 12.879 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.164 5.429 13.341 1.00 0.00 C ATOM 0 H LEU A 31 -1.146 3.861 11.345 1.00 0.00 H new ATOM 0 HA LEU A 31 0.333 5.697 9.829 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.136 7.275 10.687 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.061 5.792 10.814 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.462 6.706 13.181 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.369 8.066 13.942 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.647 8.717 12.452 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.174 7.806 12.377 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.324 5.642 14.398 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.126 5.287 12.850 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.568 4.522 13.240 1.00 0.00 H new ATOM 425 N ILE A 32 1.315 5.333 12.934 1.00 0.00 N ATOM 426 CA ILE A 32 2.379 5.655 13.876 1.00 0.00 C ATOM 427 C ILE A 32 3.737 5.210 13.344 1.00 0.00 C ATOM 428 O ILE A 32 4.578 6.036 12.987 1.00 0.00 O ATOM 429 CB ILE A 32 2.136 4.995 15.246 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.871 5.564 15.893 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.340 5.201 16.154 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.342 4.718 17.031 1.00 0.00 C ATOM 0 H ILE A 32 0.669 4.612 13.257 1.00 0.00 H new ATOM 0 HA ILE A 32 2.376 6.738 13.998 1.00 0.00 H new ATOM 0 HB ILE A 32 1.996 3.924 15.098 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.082 6.567 16.264 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.096 5.662 15.133 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.153 4.729 17.119 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.222 4.754 15.696 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.508 6.268 16.299 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.555 5.181 17.442 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.099 3.722 16.661 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.100 4.641 17.810 1.00 0.00 H new ATOM 444 N CYS A 33 3.945 3.898 13.292 1.00 0.00 N ATOM 445 CA CYS A 33 5.200 3.341 12.802 1.00 0.00 C ATOM 446 C CYS A 33 5.761 4.185 11.662 1.00 0.00 C ATOM 447 O CYS A 33 6.903 4.641 11.716 1.00 0.00 O ATOM 448 CB CYS A 33 4.994 1.900 12.331 1.00 0.00 C ATOM 449 SG CYS A 33 4.872 0.686 13.684 1.00 0.00 S ATOM 0 H CYS A 33 3.260 3.201 13.583 1.00 0.00 H new ATOM 0 HA CYS A 33 5.917 3.348 13.623 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.085 1.852 11.731 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.822 1.620 11.680 1.00 0.00 H new ATOM 0 HG CYS A 33 3.821 -0.058 13.506 1.00 0.00 H new ATOM 454 N ALA A 34 4.950 4.390 10.629 1.00 0.00 N ATOM 455 CA ALA A 34 5.363 5.180 9.477 1.00 0.00 C ATOM 456 C ALA A 34 6.279 6.325 9.897 1.00 0.00 C ATOM 457 O ALA A 34 7.312 6.567 9.271 1.00 0.00 O ATOM 458 CB ALA A 34 4.145 5.719 8.742 1.00 0.00 C ATOM 0 H ALA A 34 4.002 4.019 10.567 1.00 0.00 H new ATOM 0 HA ALA A 34 5.922 4.530 8.803 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.469 6.307 7.884 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.529 4.887 8.400 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.563 6.349 9.415 1.00 0.00 H new ATOM 464 N ILE A 35 5.895 7.026 10.958 1.00 0.00 N ATOM 465 CA ILE A 35 6.682 8.144 11.461 1.00 0.00 C ATOM 466 C ILE A 35 8.176 7.864 11.339 1.00 0.00 C ATOM 467 O ILE A 35 8.900 8.586 10.654 1.00 0.00 O ATOM 468 CB ILE A 35 6.347 8.452 12.932 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.869 8.820 13.075 1.00 0.00 C ATOM 470 CG2 ILE A 35 7.231 9.576 13.452 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.557 10.241 12.659 1.00 0.00 C ATOM 0 H ILE A 35 5.043 6.839 11.486 1.00 0.00 H new ATOM 0 HA ILE A 35 6.426 9.010 10.850 1.00 0.00 H new ATOM 0 HB ILE A 35 6.539 7.560 13.528 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.272 8.135 12.473 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.567 8.679 14.113 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.982 9.782 14.493 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.277 9.279 13.381 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.067 10.473 12.855 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.491 10.432 12.787 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.127 10.935 13.278 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.828 10.382 11.613 1.00 0.00 H new ATOM 483 N SER A 36 8.631 6.808 12.007 1.00 0.00 N ATOM 484 CA SER A 36 10.039 6.432 11.976 1.00 0.00 C ATOM 485 C SER A 36 10.527 6.271 10.539 1.00 0.00 C ATOM 486 O SER A 36 11.571 6.804 10.162 1.00 0.00 O ATOM 487 CB SER A 36 10.259 5.131 12.749 1.00 0.00 C ATOM 488 OG SER A 36 9.542 4.060 12.161 1.00 0.00 O ATOM 0 H SER A 36 8.044 6.198 12.576 1.00 0.00 H new ATOM 0 HA SER A 36 10.612 7.229 12.449 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.322 4.892 12.770 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.941 5.261 13.783 1.00 0.00 H new ATOM 0 HG SER A 36 8.595 4.302 12.087 1.00 0.00 H new ATOM 494 N HIS A 37 9.762 5.532 9.741 1.00 0.00 N ATOM 495 CA HIS A 37 10.115 5.300 8.344 1.00 0.00 C ATOM 496 C HIS A 37 10.294 6.622 7.603 1.00 0.00 C ATOM 497 O HIS A 37 11.405 6.982 7.213 1.00 0.00 O ATOM 498 CB HIS A 37 9.039 4.458 7.658 1.00 0.00 C ATOM 499 CG HIS A 37 8.959 3.054 8.172 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.806 2.049 7.754 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.127 2.489 9.078 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.497 0.927 8.378 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.481 1.167 9.188 1.00 0.00 N ATOM 0 H HIS A 37 8.895 5.084 10.037 1.00 0.00 H new ATOM 0 HA HIS A 37 11.061 4.758 8.318 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.071 4.941 7.792 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.237 4.433 6.586 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.332 2.986 9.615 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.991 -0.025 8.248 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.033 0.482 9.796 1.00 0.00 H new ATOM 511 N THR A 38 9.192 7.341 7.410 1.00 0.00 N ATOM 512 CA THR A 38 9.227 8.620 6.714 1.00 0.00 C ATOM 513 C THR A 38 10.438 9.444 7.136 1.00 0.00 C ATOM 514 O THR A 38 10.993 10.204 6.342 1.00 0.00 O ATOM 515 CB THR A 38 7.948 9.438 6.977 1.00 0.00 C ATOM 516 OG1 THR A 38 7.711 9.538 8.386 1.00 0.00 O ATOM 517 CG2 THR A 38 6.747 8.795 6.300 1.00 0.00 C ATOM 0 H THR A 38 8.264 7.058 7.726 1.00 0.00 H new ATOM 0 HA THR A 38 9.296 8.398 5.649 1.00 0.00 H new ATOM 0 HB THR A 38 8.089 10.436 6.561 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.385 9.016 8.869 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.855 9.390 6.499 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.918 8.747 5.225 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.606 7.787 6.690 1.00 0.00 H new ATOM 525 N HIS A 39 10.846 9.287 8.392 1.00 0.00 N ATOM 526 CA HIS A 39 11.994 10.016 8.920 1.00 0.00 C ATOM 527 C HIS A 39 13.290 9.519 8.287 1.00 0.00 C ATOM 528 O HIS A 39 14.160 10.313 7.927 1.00 0.00 O ATOM 529 CB HIS A 39 12.065 9.866 10.440 1.00 0.00 C ATOM 530 CG HIS A 39 12.777 10.994 11.120 1.00 0.00 C ATOM 531 ND1 HIS A 39 13.335 10.884 12.376 1.00 0.00 N ATOM 532 CD2 HIS A 39 13.022 12.261 10.712 1.00 0.00 C ATOM 533 CE1 HIS A 39 13.891 12.034 12.711 1.00 0.00 C ATOM 534 NE2 HIS A 39 13.715 12.887 11.718 1.00 0.00 N ATOM 0 H HIS A 39 10.399 8.662 9.062 1.00 0.00 H new ATOM 0 HA HIS A 39 11.870 11.070 8.672 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.053 9.794 10.837 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.570 8.930 10.681 1.00 0.00 H new ATOM 0 HD2 HIS A 39 12.727 12.698 9.770 1.00 0.00 H new ATOM 0 HE1 HIS A 39 14.403 12.242 13.639 1.00 0.00 H new ATOM 0 HE2 HIS A 39 14.041 13.853 11.701 1.00 0.00 H new ATOM 542 N ARG A 40 13.412 8.203 8.155 1.00 0.00 N ATOM 543 CA ARG A 40 14.603 7.601 7.568 1.00 0.00 C ATOM 544 C ARG A 40 14.533 7.633 6.044 1.00 0.00 C ATOM 545 O ARG A 40 15.307 6.960 5.363 1.00 0.00 O ATOM 546 CB ARG A 40 14.764 6.159 8.052 1.00 0.00 C ATOM 547 CG ARG A 40 15.278 6.048 9.478 1.00 0.00 C ATOM 548 CD ARG A 40 15.528 4.600 9.869 1.00 0.00 C ATOM 549 NE ARG A 40 16.522 3.964 9.009 1.00 0.00 N ATOM 550 CZ ARG A 40 17.242 2.909 9.374 1.00 0.00 C ATOM 551 NH1 ARG A 40 17.080 2.375 10.576 1.00 0.00 N ATOM 552 NH2 ARG A 40 18.127 2.386 8.535 1.00 0.00 N ATOM 0 H ARG A 40 12.701 7.533 8.447 1.00 0.00 H new ATOM 0 HA ARG A 40 15.468 8.182 7.887 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.802 5.652 7.981 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.450 5.636 7.386 1.00 0.00 H new ATOM 0 HG2 ARG A 40 16.202 6.618 9.578 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.554 6.491 10.162 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.865 4.557 10.905 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.592 4.043 9.815 1.00 0.00 H new ATOM 0 HE ARG A 40 16.672 4.351 8.077 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.401 2.774 11.224 1.00 0.00 H new ATOM 0 HH12 ARG A 40 17.634 1.565 10.853 1.00 0.00 H new ATOM 0 HH21 ARG A 40 18.255 2.794 7.609 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.679 1.576 8.816 1.00 0.00 H new ATOM 566 N ALA A 41 13.600 8.418 5.516 1.00 0.00 N ATOM 567 CA ALA A 41 13.430 8.538 4.073 1.00 0.00 C ATOM 568 C ALA A 41 13.008 7.208 3.457 1.00 0.00 C ATOM 569 O ALA A 41 13.407 6.876 2.341 1.00 0.00 O ATOM 570 CB ALA A 41 14.715 9.036 3.430 1.00 0.00 C ATOM 0 H ALA A 41 12.950 8.980 6.066 1.00 0.00 H new ATOM 0 HA ALA A 41 12.638 9.263 3.884 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.574 9.121 2.353 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.972 10.013 3.840 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.521 8.332 3.636 1.00 0.00 H new ATOM 576 N HIS A 42 12.200 6.451 4.192 1.00 0.00 N ATOM 577 CA HIS A 42 11.724 5.156 3.717 1.00 0.00 C ATOM 578 C HIS A 42 10.462 5.317 2.876 1.00 0.00 C ATOM 579 O HIS A 42 9.608 6.154 3.170 1.00 0.00 O ATOM 580 CB HIS A 42 11.449 4.226 4.898 1.00 0.00 C ATOM 581 CG HIS A 42 12.631 3.394 5.294 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.559 2.032 5.493 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.919 3.740 5.524 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.752 1.575 5.831 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.595 2.592 5.857 1.00 0.00 N ATOM 0 H HIS A 42 11.861 6.711 5.118 1.00 0.00 H new ATOM 0 HA HIS A 42 12.502 4.717 3.092 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.132 4.823 5.753 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.619 3.566 4.645 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.717 1.465 5.395 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.337 4.734 5.458 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.996 0.546 6.049 1.00 0.00 H new ATOM 593 N THR A 43 10.349 4.508 1.826 1.00 0.00 N ATOM 594 CA THR A 43 9.192 4.561 0.942 1.00 0.00 C ATOM 595 C THR A 43 8.010 3.804 1.535 1.00 0.00 C ATOM 596 O THR A 43 8.087 2.597 1.769 1.00 0.00 O ATOM 597 CB THR A 43 9.518 3.976 -0.445 1.00 0.00 C ATOM 598 OG1 THR A 43 10.640 4.660 -1.014 1.00 0.00 O ATOM 599 CG2 THR A 43 8.321 4.093 -1.377 1.00 0.00 C ATOM 0 H THR A 43 11.045 3.809 1.568 1.00 0.00 H new ATOM 0 HA THR A 43 8.927 5.613 0.832 1.00 0.00 H new ATOM 0 HB THR A 43 9.761 2.921 -0.321 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.470 4.240 -0.705 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.575 3.673 -2.350 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.477 3.547 -0.956 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.052 5.143 -1.494 1.00 0.00 H new ATOM 607 N VAL A 44 6.916 4.518 1.778 1.00 0.00 N ATOM 608 CA VAL A 44 5.716 3.912 2.343 1.00 0.00 C ATOM 609 C VAL A 44 4.458 4.468 1.685 1.00 0.00 C ATOM 610 O VAL A 44 4.213 5.674 1.708 1.00 0.00 O ATOM 611 CB VAL A 44 5.633 4.145 3.863 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.313 3.624 4.412 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.809 3.486 4.567 1.00 0.00 C ATOM 0 H VAL A 44 6.836 5.518 1.592 1.00 0.00 H new ATOM 0 HA VAL A 44 5.780 2.841 2.150 1.00 0.00 H new ATOM 0 HB VAL A 44 5.680 5.217 4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.272 3.797 5.487 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.487 4.146 3.929 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.233 2.555 4.214 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.735 3.660 5.640 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.795 2.414 4.372 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.741 3.911 4.194 1.00 0.00 H new ATOM 623 N VAL A 45 3.661 3.579 1.100 1.00 0.00 N ATOM 624 CA VAL A 45 2.426 3.980 0.437 1.00 0.00 C ATOM 625 C VAL A 45 1.215 3.315 1.082 1.00 0.00 C ATOM 626 O VAL A 45 1.283 2.189 1.575 1.00 0.00 O ATOM 627 CB VAL A 45 2.454 3.626 -1.062 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.691 4.211 -1.726 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.398 2.118 -1.255 1.00 0.00 C ATOM 0 H VAL A 45 3.849 2.577 1.072 1.00 0.00 H new ATOM 0 HA VAL A 45 2.344 5.061 0.547 1.00 0.00 H new ATOM 0 HB VAL A 45 1.575 4.063 -1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.693 3.951 -2.784 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.683 5.296 -1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.585 3.807 -1.251 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.419 1.886 -2.320 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.256 1.657 -0.767 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.479 1.729 -0.817 1.00 0.00 H new ATOM 639 N PRO A 46 0.079 4.027 1.080 1.00 0.00 N ATOM 640 CA PRO A 46 -1.170 3.526 1.661 1.00 0.00 C ATOM 641 C PRO A 46 -1.770 2.383 0.849 1.00 0.00 C ATOM 642 O PRO A 46 -2.122 2.556 -0.319 1.00 0.00 O ATOM 643 CB PRO A 46 -2.093 4.747 1.627 1.00 0.00 C ATOM 644 CG PRO A 46 -1.563 5.591 0.519 1.00 0.00 C ATOM 645 CD PRO A 46 -0.075 5.376 0.510 1.00 0.00 C ATOM 0 HA PRO A 46 -1.019 3.117 2.660 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.127 4.456 1.444 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.076 5.283 2.576 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.004 5.304 -0.435 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.805 6.642 0.679 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.333 5.435 -0.499 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.443 6.126 1.108 1.00 0.00 H new ATOM 653 N LEU A 47 -1.883 1.216 1.473 1.00 0.00 N ATOM 654 CA LEU A 47 -2.441 0.044 0.808 1.00 0.00 C ATOM 655 C LEU A 47 -3.944 -0.056 1.049 1.00 0.00 C ATOM 656 O LEU A 47 -4.390 -0.236 2.182 1.00 0.00 O ATOM 657 CB LEU A 47 -1.748 -1.227 1.304 1.00 0.00 C ATOM 658 CG LEU A 47 -0.593 -1.741 0.444 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.412 -0.631 0.181 1.00 0.00 C ATOM 660 CD2 LEU A 47 0.083 -2.928 1.115 1.00 0.00 C ATOM 0 H LEU A 47 -1.596 1.056 2.439 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.270 0.150 -0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.371 -1.042 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.495 -2.017 1.383 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.996 -2.071 -0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.227 -1.016 -0.432 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.080 0.189 -0.342 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.811 -0.269 1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.903 -3.281 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.473 -2.623 2.086 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.642 -3.731 1.251 1.00 0.00 H new