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 146:sc= 0.383 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.438 K(o=0.056,f=-1.2) USER MOD Set 1.3: A 42 HIS : no HE2:sc= 0.111 K(o=0.056,f=-1.9) USER MOD Set 2.1: A 11 CYS SG : rot -151:sc= -0.21 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -0.469 K(o=-1.6,f=-3.5!) USER MOD Set 2.3: A 30 CYS SG : rot -104:sc= 0.103 USER MOD Set 2.4: A 33 CYS SG : rot 123:sc= -1.02 USER MOD Single : A 9 SER OG : rot 170:sc= -0.0972 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0362 X(o=-0.036,f=0) 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= -1.14 K(o=-1.1,f=-3.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0819 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -6.733 -5.986 9.633 1.00 0.00 N ATOM 82 CA SER A 9 -5.369 -6.140 10.124 1.00 0.00 C ATOM 83 C SER A 9 -5.019 -5.030 11.110 1.00 0.00 C ATOM 84 O SER A 9 -5.533 -3.915 11.018 1.00 0.00 O ATOM 85 CB SER A 9 -4.380 -6.132 8.957 1.00 0.00 C ATOM 86 OG SER A 9 -3.143 -6.713 9.333 1.00 0.00 O ATOM 0 HA SER A 9 -5.301 -7.097 10.641 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.802 -6.680 8.115 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.217 -5.108 8.621 1.00 0.00 H new ATOM 0 HG SER A 9 -2.587 -6.844 8.536 1.00 0.00 H new ATOM 92 N LEU A 10 -4.139 -5.344 12.055 1.00 0.00 N ATOM 93 CA LEU A 10 -3.717 -4.374 13.060 1.00 0.00 C ATOM 94 C LEU A 10 -2.257 -4.588 13.445 1.00 0.00 C ATOM 95 O LEU A 10 -1.763 -5.716 13.448 1.00 0.00 O ATOM 96 CB LEU A 10 -4.604 -4.480 14.302 1.00 0.00 C ATOM 97 CG LEU A 10 -6.096 -4.226 14.085 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.911 -4.833 15.217 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.372 -2.734 13.968 1.00 0.00 C ATOM 0 H LEU A 10 -3.704 -6.262 12.146 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.818 -3.377 12.632 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.484 -5.477 14.726 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.240 -3.771 15.046 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.394 -4.705 13.152 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.970 -4.642 15.046 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.737 -5.908 15.254 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.610 -4.384 16.163 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.439 -2.572 13.814 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.058 -2.233 14.884 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.817 -2.327 13.123 1.00 0.00 H new ATOM 111 N CYS A 11 -1.570 -3.498 13.770 1.00 0.00 N ATOM 112 CA CYS A 11 -0.167 -3.565 14.158 1.00 0.00 C ATOM 113 C CYS A 11 0.025 -4.504 15.345 1.00 0.00 C ATOM 114 O CYS A 11 -0.725 -4.474 16.320 1.00 0.00 O ATOM 115 CB CYS A 11 0.354 -2.170 14.508 1.00 0.00 C ATOM 116 SG CYS A 11 2.117 -1.916 14.125 1.00 0.00 S ATOM 0 H CYS A 11 -1.963 -2.557 13.772 1.00 0.00 H new ATOM 0 HA CYS A 11 0.400 -3.956 13.313 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.234 -1.428 13.968 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.195 -1.991 15.571 1.00 0.00 H new ATOM 0 HG CYS A 11 2.618 -1.042 14.947 1.00 0.00 H new ATOM 121 N PRO A 12 1.055 -5.360 15.262 1.00 0.00 N ATOM 122 CA PRO A 12 1.371 -6.324 16.320 1.00 0.00 C ATOM 123 C PRO A 12 1.906 -5.649 17.578 1.00 0.00 C ATOM 124 O PRO A 12 2.229 -6.316 18.561 1.00 0.00 O ATOM 125 CB PRO A 12 2.450 -7.205 15.686 1.00 0.00 C ATOM 126 CG PRO A 12 3.084 -6.343 14.650 1.00 0.00 C ATOM 127 CD PRO A 12 1.991 -5.451 14.128 1.00 0.00 C ATOM 0 HA PRO A 12 0.489 -6.875 16.646 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.178 -7.534 16.427 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.018 -8.103 15.244 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.897 -5.755 15.076 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.512 -6.946 13.849 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.374 -4.471 13.843 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.513 -5.876 13.245 1.00 0.00 H new ATOM 135 N GLN A 13 1.996 -4.323 17.540 1.00 0.00 N ATOM 136 CA GLN A 13 2.493 -3.559 18.679 1.00 0.00 C ATOM 137 C GLN A 13 1.594 -2.360 18.963 1.00 0.00 C ATOM 138 O GLN A 13 1.211 -2.116 20.107 1.00 0.00 O ATOM 139 CB GLN A 13 3.925 -3.088 18.418 1.00 0.00 C ATOM 140 CG GLN A 13 4.964 -4.187 18.572 1.00 0.00 C ATOM 141 CD GLN A 13 6.332 -3.648 18.941 1.00 0.00 C ATOM 142 OE1 GLN A 13 6.900 -2.822 18.227 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.869 -4.115 20.063 1.00 0.00 N ATOM 0 H GLN A 13 1.732 -3.756 16.734 1.00 0.00 H new ATOM 0 HA GLN A 13 2.486 -4.210 19.553 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.986 -2.680 17.409 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.163 -2.276 19.105 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.635 -4.888 19.339 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.037 -4.746 17.639 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.362 -4.799 20.625 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.788 -3.789 20.363 1.00 0.00 H new ATOM 152 N HIS A 14 1.261 -1.615 17.914 1.00 0.00 N ATOM 153 CA HIS A 14 0.407 -0.440 18.051 1.00 0.00 C ATOM 154 C HIS A 14 -1.067 -0.832 18.001 1.00 0.00 C ATOM 155 O HIS A 14 -1.939 -0.060 18.400 1.00 0.00 O ATOM 156 CB HIS A 14 0.715 0.573 16.948 1.00 0.00 C ATOM 157 CG HIS A 14 2.130 1.063 16.964 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.152 0.434 16.284 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.691 2.129 17.581 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.281 1.091 16.484 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.028 2.124 17.267 1.00 0.00 N ATOM 0 H HIS A 14 1.569 -1.804 16.960 1.00 0.00 H new ATOM 0 HA HIS A 14 0.612 0.016 19.019 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.508 0.118 15.980 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.043 1.425 17.050 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.182 2.849 18.204 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.246 0.828 16.077 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.714 2.807 17.587 1.00 0.00 H new ATOM 169 N HIS A 15 -1.338 -2.036 17.507 1.00 0.00 N ATOM 170 CA HIS A 15 -2.707 -2.530 17.404 1.00 0.00 C ATOM 171 C HIS A 15 -3.601 -1.510 16.706 1.00 0.00 C ATOM 172 O HIS A 15 -4.729 -1.264 17.134 1.00 0.00 O ATOM 173 CB HIS A 15 -3.262 -2.847 18.793 1.00 0.00 C ATOM 174 CG HIS A 15 -2.817 -4.173 19.328 1.00 0.00 C ATOM 175 ND1 HIS A 15 -2.254 -4.330 20.577 1.00 0.00 N ATOM 176 CD2 HIS A 15 -2.856 -5.409 18.776 1.00 0.00 C ATOM 177 CE1 HIS A 15 -1.965 -5.605 20.769 1.00 0.00 C ATOM 178 NE2 HIS A 15 -2.320 -6.281 19.692 1.00 0.00 N ATOM 0 H HIS A 15 -0.628 -2.687 17.172 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.695 -3.443 16.809 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.954 -2.063 19.486 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.351 -2.828 18.753 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.237 -5.662 17.798 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.515 -6.023 21.657 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.214 -7.287 19.561 1.00 0.00 H new ATOM 186 N GLU A 16 -3.090 -0.920 15.630 1.00 0.00 N ATOM 187 CA GLU A 16 -3.843 0.075 14.875 1.00 0.00 C ATOM 188 C GLU A 16 -3.953 -0.326 13.407 1.00 0.00 C ATOM 189 O GLU A 16 -2.980 -0.773 12.800 1.00 0.00 O ATOM 190 CB GLU A 16 -3.178 1.448 14.991 1.00 0.00 C ATOM 191 CG GLU A 16 -3.468 2.155 16.304 1.00 0.00 C ATOM 192 CD GLU A 16 -4.953 2.335 16.554 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.607 1.357 16.972 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.461 3.454 16.331 1.00 0.00 O ATOM 0 H GLU A 16 -2.159 -1.113 15.262 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.847 0.129 15.296 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.100 1.331 14.882 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.516 2.077 14.167 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.032 1.584 17.124 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.983 3.131 16.302 1.00 0.00 H new ATOM 201 N ALA A 17 -5.146 -0.164 12.843 1.00 0.00 N ATOM 202 CA ALA A 17 -5.383 -0.507 11.446 1.00 0.00 C ATOM 203 C ALA A 17 -4.167 -0.181 10.586 1.00 0.00 C ATOM 204 O ALA A 17 -3.721 0.966 10.532 1.00 0.00 O ATOM 205 CB ALA A 17 -6.612 0.223 10.925 1.00 0.00 C ATOM 0 H ALA A 17 -5.963 0.202 13.332 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.559 -1.581 11.386 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.777 -0.042 9.881 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.483 -0.064 11.515 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.458 1.299 11.006 1.00 0.00 H new ATOM 211 N LEU A 18 -3.634 -1.196 9.915 1.00 0.00 N ATOM 212 CA LEU A 18 -2.468 -1.017 9.057 1.00 0.00 C ATOM 213 C LEU A 18 -2.867 -0.413 7.715 1.00 0.00 C ATOM 214 O LEU A 18 -3.198 -1.133 6.773 1.00 0.00 O ATOM 215 CB LEU A 18 -1.762 -2.357 8.837 1.00 0.00 C ATOM 216 CG LEU A 18 -1.309 -3.092 10.099 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.635 -4.407 9.737 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.371 -2.218 10.918 1.00 0.00 C ATOM 0 H LEU A 18 -3.990 -2.151 9.948 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.783 -0.330 9.554 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.433 -3.011 8.281 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.889 -2.186 8.207 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.189 -3.312 10.704 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.319 -4.917 10.647 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.338 -5.038 9.193 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.235 -4.210 9.111 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.059 -2.758 11.812 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.506 -1.967 10.321 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.887 -1.303 11.208 1.00 0.00 H new ATOM 230 N SER A 19 -2.831 0.913 7.635 1.00 0.00 N ATOM 231 CA SER A 19 -3.190 1.615 6.408 1.00 0.00 C ATOM 232 C SER A 19 -1.951 2.189 5.727 1.00 0.00 C ATOM 233 O SER A 19 -2.001 3.261 5.123 1.00 0.00 O ATOM 234 CB SER A 19 -4.186 2.737 6.710 1.00 0.00 C ATOM 235 OG SER A 19 -5.304 2.246 7.429 1.00 0.00 O ATOM 0 H SER A 19 -2.557 1.523 8.405 1.00 0.00 H new ATOM 0 HA SER A 19 -3.655 0.898 5.732 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.693 3.519 7.287 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.520 3.192 5.777 1.00 0.00 H new ATOM 0 HG SER A 19 -5.925 2.982 7.611 1.00 0.00 H new ATOM 241 N LEU A 20 -0.840 1.468 5.830 1.00 0.00 N ATOM 242 CA LEU A 20 0.414 1.904 5.225 1.00 0.00 C ATOM 243 C LEU A 20 1.314 0.711 4.918 1.00 0.00 C ATOM 244 O LEU A 20 1.190 -0.348 5.533 1.00 0.00 O ATOM 245 CB LEU A 20 1.139 2.879 6.154 1.00 0.00 C ATOM 246 CG LEU A 20 0.612 4.314 6.166 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.456 5.185 7.083 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.591 4.885 4.755 1.00 0.00 C ATOM 0 H LEU A 20 -0.782 0.579 6.327 1.00 0.00 H new ATOM 0 HA LEU A 20 0.181 2.410 4.288 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.089 2.487 7.170 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.192 2.902 5.873 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.409 4.303 6.548 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.066 6.203 7.079 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.420 4.787 8.097 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.488 5.190 6.731 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.213 5.907 4.782 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.601 4.882 4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.057 4.275 4.125 1.00 0.00 H new ATOM 260 N PHE A 21 2.221 0.892 3.964 1.00 0.00 N ATOM 261 CA PHE A 21 3.143 -0.169 3.575 1.00 0.00 C ATOM 262 C PHE A 21 4.486 0.411 3.139 1.00 0.00 C ATOM 263 O PHE A 21 4.540 1.403 2.412 1.00 0.00 O ATOM 264 CB PHE A 21 2.544 -1.005 2.443 1.00 0.00 C ATOM 265 CG PHE A 21 3.533 -1.929 1.792 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.774 -3.189 2.317 1.00 0.00 C ATOM 267 CD2 PHE A 21 4.223 -1.538 0.656 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.683 -4.042 1.720 1.00 0.00 C ATOM 269 CE2 PHE A 21 5.133 -2.387 0.055 1.00 0.00 C ATOM 270 CZ PHE A 21 5.364 -3.640 0.588 1.00 0.00 C ATOM 0 H PHE A 21 2.337 1.763 3.446 1.00 0.00 H new ATOM 0 HA PHE A 21 3.307 -0.809 4.442 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.714 -1.592 2.836 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.132 -0.336 1.687 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.245 -3.508 3.203 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.048 -0.559 0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.860 -5.022 2.138 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.663 -2.071 -0.831 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.076 -4.304 0.120 1.00 0.00 H new ATOM 280 N CYS A 22 5.568 -0.216 3.589 1.00 0.00 N ATOM 281 CA CYS A 22 6.911 0.236 3.248 1.00 0.00 C ATOM 282 C CYS A 22 7.426 -0.480 2.002 1.00 0.00 C ATOM 283 O CYS A 22 7.367 -1.706 1.910 1.00 0.00 O ATOM 284 CB CYS A 22 7.866 -0.004 4.419 1.00 0.00 C ATOM 285 SG CYS A 22 9.277 1.147 4.476 1.00 0.00 S ATOM 0 H CYS A 22 5.540 -1.039 4.191 1.00 0.00 H new ATOM 0 HA CYS A 22 6.865 1.305 3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.308 0.076 5.352 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.245 -1.024 4.361 1.00 0.00 H new ATOM 0 HG CYS A 22 9.585 1.395 5.714 1.00 0.00 H new ATOM 290 N TYR A 23 7.930 0.294 1.048 1.00 0.00 N ATOM 291 CA TYR A 23 8.453 -0.266 -0.193 1.00 0.00 C ATOM 292 C TYR A 23 9.911 -0.684 -0.030 1.00 0.00 C ATOM 293 O TYR A 23 10.475 -1.356 -0.892 1.00 0.00 O ATOM 294 CB TYR A 23 8.327 0.751 -1.329 1.00 0.00 C ATOM 295 CG TYR A 23 7.034 0.636 -2.104 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.818 -0.422 -2.979 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.029 1.584 -1.962 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.639 -0.531 -3.690 1.00 0.00 C ATOM 299 CE2 TYR A 23 4.845 1.482 -2.668 1.00 0.00 C ATOM 300 CZ TYR A 23 4.655 0.423 -3.531 1.00 0.00 C ATOM 301 OH TYR A 23 3.479 0.318 -4.236 1.00 0.00 O ATOM 0 H TYR A 23 7.988 1.310 1.110 1.00 0.00 H new ATOM 0 HA TYR A 23 7.865 -1.150 -0.439 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.405 1.757 -0.915 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.164 0.623 -2.015 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.585 -1.172 -3.105 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.175 2.415 -1.288 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.488 -1.359 -4.367 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.073 2.227 -2.545 1.00 0.00 H new ATOM 0 HH TYR A 23 2.893 1.069 -4.008 1.00 0.00 H new ATOM 311 N GLU A 24 10.515 -0.281 1.084 1.00 0.00 N ATOM 312 CA GLU A 24 11.907 -0.614 1.361 1.00 0.00 C ATOM 313 C GLU A 24 12.004 -1.829 2.279 1.00 0.00 C ATOM 314 O GLU A 24 12.886 -2.673 2.118 1.00 0.00 O ATOM 315 CB GLU A 24 12.622 0.579 2.000 1.00 0.00 C ATOM 316 CG GLU A 24 14.137 0.484 1.938 1.00 0.00 C ATOM 317 CD GLU A 24 14.644 0.133 0.552 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.018 0.567 -0.437 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.667 -0.577 0.458 1.00 0.00 O ATOM 0 H GLU A 24 10.062 0.276 1.809 1.00 0.00 H new ATOM 0 HA GLU A 24 12.391 -0.855 0.415 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.303 1.494 1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.314 0.661 3.042 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.570 1.435 2.249 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.479 -0.269 2.647 1.00 0.00 H new ATOM 326 N ASP A 25 11.091 -1.911 3.241 1.00 0.00 N ATOM 327 CA ASP A 25 11.073 -3.023 4.184 1.00 0.00 C ATOM 328 C ASP A 25 10.121 -4.118 3.714 1.00 0.00 C ATOM 329 O ASP A 25 10.257 -5.279 4.099 1.00 0.00 O ATOM 330 CB ASP A 25 10.661 -2.534 5.573 1.00 0.00 C ATOM 331 CG ASP A 25 11.764 -1.755 6.263 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.949 -2.068 6.026 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.441 -0.832 7.041 1.00 0.00 O ATOM 0 H ASP A 25 10.354 -1.221 3.388 1.00 0.00 H new ATOM 0 HA ASP A 25 12.079 -3.439 4.237 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.775 -1.904 5.486 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.384 -3.390 6.189 1.00 0.00 H new ATOM 338 N GLN A 26 9.157 -3.740 2.881 1.00 0.00 N ATOM 339 CA GLN A 26 8.181 -4.691 2.360 1.00 0.00 C ATOM 340 C GLN A 26 7.347 -5.287 3.489 1.00 0.00 C ATOM 341 O GLN A 26 7.037 -6.478 3.481 1.00 0.00 O ATOM 342 CB GLN A 26 8.887 -5.806 1.587 1.00 0.00 C ATOM 343 CG GLN A 26 9.039 -5.515 0.103 1.00 0.00 C ATOM 344 CD GLN A 26 9.522 -4.104 -0.169 1.00 0.00 C ATOM 345 OE1 GLN A 26 10.483 -3.636 0.441 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.855 -3.417 -1.090 1.00 0.00 N ATOM 0 H GLN A 26 9.031 -2.783 2.552 1.00 0.00 H new ATOM 0 HA GLN A 26 7.514 -4.156 1.684 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.874 -5.968 2.020 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.328 -6.733 1.712 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.741 -6.226 -0.333 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.081 -5.669 -0.393 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.064 -3.844 -1.572 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.134 -2.462 -1.316 1.00 0.00 H new ATOM 355 N GLU A 27 6.987 -4.451 4.458 1.00 0.00 N ATOM 356 CA GLU A 27 6.189 -4.898 5.594 1.00 0.00 C ATOM 357 C GLU A 27 5.047 -3.925 5.872 1.00 0.00 C ATOM 358 O GLU A 27 5.237 -2.709 5.866 1.00 0.00 O ATOM 359 CB GLU A 27 7.068 -5.039 6.838 1.00 0.00 C ATOM 360 CG GLU A 27 7.283 -3.732 7.583 1.00 0.00 C ATOM 361 CD GLU A 27 8.291 -3.862 8.708 1.00 0.00 C ATOM 362 OE1 GLU A 27 9.270 -4.620 8.543 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.102 -3.205 9.754 1.00 0.00 O ATOM 0 H GLU A 27 7.235 -3.462 4.479 1.00 0.00 H new ATOM 0 HA GLU A 27 5.763 -5.870 5.347 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.612 -5.762 7.514 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.037 -5.444 6.544 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.623 -2.970 6.882 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.332 -3.389 7.990 1.00 0.00 H new ATOM 370 N ALA A 28 3.859 -4.470 6.115 1.00 0.00 N ATOM 371 CA ALA A 28 2.686 -3.652 6.397 1.00 0.00 C ATOM 372 C ALA A 28 2.738 -3.088 7.813 1.00 0.00 C ATOM 373 O ALA A 28 2.701 -3.835 8.791 1.00 0.00 O ATOM 374 CB ALA A 28 1.415 -4.464 6.196 1.00 0.00 C ATOM 0 H ALA A 28 3.684 -5.475 6.122 1.00 0.00 H new ATOM 0 HA ALA A 28 2.682 -2.814 5.700 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.547 -3.840 6.410 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.365 -4.813 5.165 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.421 -5.321 6.869 1.00 0.00 H new ATOM 380 N VAL A 29 2.824 -1.766 7.916 1.00 0.00 N ATOM 381 CA VAL A 29 2.880 -1.102 9.213 1.00 0.00 C ATOM 382 C VAL A 29 1.659 -0.216 9.430 1.00 0.00 C ATOM 383 O VAL A 29 0.805 -0.091 8.552 1.00 0.00 O ATOM 384 CB VAL A 29 4.153 -0.245 9.350 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.396 -1.097 9.140 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.121 0.917 8.369 1.00 0.00 C ATOM 0 H VAL A 29 2.856 -1.133 7.117 1.00 0.00 H new ATOM 0 HA VAL A 29 2.895 -1.886 9.970 1.00 0.00 H new ATOM 0 HB VAL A 29 4.188 0.163 10.360 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.285 -0.474 9.241 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.423 -1.891 9.886 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.372 -1.536 8.143 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.028 1.512 8.480 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.061 0.532 7.351 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.251 1.541 8.572 1.00 0.00 H new ATOM 396 N CYS A 30 1.582 0.398 10.606 1.00 0.00 N ATOM 397 CA CYS A 30 0.465 1.273 10.940 1.00 0.00 C ATOM 398 C CYS A 30 0.836 2.737 10.720 1.00 0.00 C ATOM 399 O CYS A 30 2.005 3.070 10.523 1.00 0.00 O ATOM 400 CB CYS A 30 0.038 1.058 12.394 1.00 0.00 C ATOM 401 SG CYS A 30 1.265 1.615 13.620 1.00 0.00 S ATOM 0 H CYS A 30 2.280 0.306 11.344 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.368 1.024 10.282 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.899 1.586 12.568 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.160 -0.002 12.550 1.00 0.00 H new ATOM 0 HG CYS A 30 1.879 0.583 14.119 1.00 0.00 H new ATOM 406 N LEU A 31 -0.168 3.607 10.753 1.00 0.00 N ATOM 407 CA LEU A 31 0.052 5.036 10.558 1.00 0.00 C ATOM 408 C LEU A 31 1.226 5.527 11.399 1.00 0.00 C ATOM 409 O LEU A 31 2.086 6.262 10.913 1.00 0.00 O ATOM 410 CB LEU A 31 -1.211 5.820 10.917 1.00 0.00 C ATOM 411 CG LEU A 31 -1.579 5.857 12.401 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.680 6.875 12.653 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.005 4.477 12.880 1.00 0.00 C ATOM 0 H LEU A 31 -1.142 3.348 10.913 1.00 0.00 H new ATOM 0 HA LEU A 31 0.289 5.202 9.507 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.090 6.845 10.568 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.049 5.393 10.366 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.698 6.159 12.967 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.928 6.887 13.714 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.337 7.864 12.349 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.565 6.605 12.076 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.263 4.523 13.938 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.872 4.145 12.309 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.185 3.773 12.737 1.00 0.00 H new ATOM 425 N ILE A 32 1.256 5.114 12.661 1.00 0.00 N ATOM 426 CA ILE A 32 2.326 5.509 13.569 1.00 0.00 C ATOM 427 C ILE A 32 3.685 5.061 13.044 1.00 0.00 C ATOM 428 O ILE A 32 4.507 5.882 12.636 1.00 0.00 O ATOM 429 CB ILE A 32 2.114 4.925 14.978 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.727 5.297 15.505 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.197 5.419 15.925 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.264 4.429 16.654 1.00 0.00 C ATOM 0 H ILE A 32 0.552 4.506 13.078 1.00 0.00 H new ATOM 0 HA ILE A 32 2.303 6.597 13.629 1.00 0.00 H new ATOM 0 HB ILE A 32 2.179 3.839 14.918 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.737 6.338 15.828 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.006 5.223 14.691 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.033 4.997 16.917 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.174 5.107 15.555 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.161 6.507 15.983 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.727 4.750 16.976 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.221 3.389 16.330 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.963 4.522 17.485 1.00 0.00 H new ATOM 444 N CYS A 33 3.915 3.752 13.055 1.00 0.00 N ATOM 445 CA CYS A 33 5.175 3.193 12.578 1.00 0.00 C ATOM 446 C CYS A 33 5.751 4.037 11.446 1.00 0.00 C ATOM 447 O CYS A 33 6.881 4.518 11.529 1.00 0.00 O ATOM 448 CB CYS A 33 4.970 1.753 12.103 1.00 0.00 C ATOM 449 SG CYS A 33 5.064 0.510 13.431 1.00 0.00 S ATOM 0 H CYS A 33 3.246 3.059 13.389 1.00 0.00 H new ATOM 0 HA CYS A 33 5.883 3.198 13.407 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.997 1.677 11.618 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.722 1.520 11.349 1.00 0.00 H new ATOM 0 HG CYS A 33 3.959 -0.174 13.464 1.00 0.00 H new ATOM 454 N ALA A 34 4.966 4.213 10.388 1.00 0.00 N ATOM 455 CA ALA A 34 5.397 5.001 9.239 1.00 0.00 C ATOM 456 C ALA A 34 6.231 6.200 9.678 1.00 0.00 C ATOM 457 O ALA A 34 7.321 6.434 9.155 1.00 0.00 O ATOM 458 CB ALA A 34 4.192 5.460 8.432 1.00 0.00 C ATOM 0 H ALA A 34 4.028 3.821 10.303 1.00 0.00 H new ATOM 0 HA ALA A 34 6.022 4.368 8.609 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.529 6.047 7.578 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.638 4.590 8.079 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.545 6.072 9.060 1.00 0.00 H new ATOM 464 N ILE A 35 5.711 6.956 10.639 1.00 0.00 N ATOM 465 CA ILE A 35 6.409 8.131 11.148 1.00 0.00 C ATOM 466 C ILE A 35 7.919 7.922 11.134 1.00 0.00 C ATOM 467 O ILE A 35 8.662 8.726 10.570 1.00 0.00 O ATOM 468 CB ILE A 35 5.963 8.474 12.581 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.466 8.789 12.611 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.767 9.647 13.120 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.091 10.019 11.814 1.00 0.00 C ATOM 0 H ILE A 35 4.809 6.776 11.081 1.00 0.00 H new ATOM 0 HA ILE A 35 6.153 8.960 10.488 1.00 0.00 H new ATOM 0 HB ILE A 35 6.146 7.610 13.219 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.915 7.932 12.223 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.153 8.927 13.646 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.440 9.877 14.134 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.826 9.388 13.130 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.613 10.518 12.483 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.015 10.181 11.880 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.614 10.887 12.216 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.373 9.876 10.771 1.00 0.00 H new ATOM 483 N SER A 36 8.367 6.836 11.756 1.00 0.00 N ATOM 484 CA SER A 36 9.790 6.522 11.817 1.00 0.00 C ATOM 485 C SER A 36 10.356 6.294 10.419 1.00 0.00 C ATOM 486 O SER A 36 11.233 7.029 9.964 1.00 0.00 O ATOM 487 CB SER A 36 10.023 5.283 12.683 1.00 0.00 C ATOM 488 OG SER A 36 9.570 5.494 14.009 1.00 0.00 O ATOM 0 H SER A 36 7.765 6.159 12.225 1.00 0.00 H new ATOM 0 HA SER A 36 10.306 7.371 12.265 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.502 4.429 12.249 1.00 0.00 H new ATOM 0 HB3 SER A 36 11.085 5.037 12.693 1.00 0.00 H new ATOM 0 HG SER A 36 9.729 4.687 14.541 1.00 0.00 H new ATOM 494 N HIS A 37 9.848 5.269 9.742 1.00 0.00 N ATOM 495 CA HIS A 37 10.302 4.942 8.395 1.00 0.00 C ATOM 496 C HIS A 37 10.483 6.207 7.561 1.00 0.00 C ATOM 497 O HIS A 37 11.600 6.558 7.179 1.00 0.00 O ATOM 498 CB HIS A 37 9.306 4.005 7.711 1.00 0.00 C ATOM 499 CG HIS A 37 9.198 2.663 8.369 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.750 1.517 7.837 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.598 2.290 9.524 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.492 0.496 8.635 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.795 0.938 9.666 1.00 0.00 N ATOM 0 H HIS A 37 9.122 4.651 10.104 1.00 0.00 H new ATOM 0 HA HIS A 37 11.266 4.439 8.475 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.323 4.476 7.702 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.603 3.868 6.671 1.00 0.00 H new ATOM 0 HD2 HIS A 37 8.064 2.935 10.206 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.799 -0.527 8.472 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.458 0.368 10.442 1.00 0.00 H new ATOM 511 N THR A 38 9.376 6.888 7.280 1.00 0.00 N ATOM 512 CA THR A 38 9.412 8.112 6.490 1.00 0.00 C ATOM 513 C THR A 38 10.590 8.992 6.892 1.00 0.00 C ATOM 514 O THR A 38 11.249 9.591 6.042 1.00 0.00 O ATOM 515 CB THR A 38 8.108 8.918 6.644 1.00 0.00 C ATOM 516 OG1 THR A 38 7.008 8.031 6.874 1.00 0.00 O ATOM 517 CG2 THR A 38 7.840 9.755 5.402 1.00 0.00 C ATOM 0 H THR A 38 8.444 6.612 7.588 1.00 0.00 H new ATOM 0 HA THR A 38 9.525 7.812 5.448 1.00 0.00 H new ATOM 0 HB THR A 38 8.219 9.587 7.497 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.183 8.551 6.972 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.914 10.315 5.534 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.666 10.449 5.246 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.748 9.101 4.535 1.00 0.00 H new ATOM 525 N HIS A 39 10.851 9.065 8.193 1.00 0.00 N ATOM 526 CA HIS A 39 11.952 9.872 8.708 1.00 0.00 C ATOM 527 C HIS A 39 13.295 9.317 8.243 1.00 0.00 C ATOM 528 O HIS A 39 14.229 10.073 7.973 1.00 0.00 O ATOM 529 CB HIS A 39 11.907 9.918 10.236 1.00 0.00 C ATOM 530 CG HIS A 39 12.615 11.102 10.820 1.00 0.00 C ATOM 531 ND1 HIS A 39 13.942 11.076 11.195 1.00 0.00 N ATOM 532 CD2 HIS A 39 12.173 12.352 11.092 1.00 0.00 C ATOM 533 CE1 HIS A 39 14.285 12.259 11.673 1.00 0.00 C ATOM 534 NE2 HIS A 39 13.229 13.051 11.622 1.00 0.00 N ATOM 0 H HIS A 39 10.316 8.575 8.910 1.00 0.00 H new ATOM 0 HA HIS A 39 11.842 10.884 8.318 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.867 9.931 10.561 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.354 9.006 10.632 1.00 0.00 H new ATOM 0 HD2 HIS A 39 11.175 12.729 10.923 1.00 0.00 H new ATOM 0 HE1 HIS A 39 15.262 12.532 12.043 1.00 0.00 H new ATOM 0 HE2 HIS A 39 13.203 14.024 11.927 1.00 0.00 H new ATOM 542 N ARG A 40 13.385 7.994 8.154 1.00 0.00 N ATOM 543 CA ARG A 40 14.614 7.339 7.723 1.00 0.00 C ATOM 544 C ARG A 40 14.669 7.232 6.202 1.00 0.00 C ATOM 545 O ARG A 40 15.315 6.338 5.657 1.00 0.00 O ATOM 546 CB ARG A 40 14.720 5.947 8.348 1.00 0.00 C ATOM 547 CG ARG A 40 14.858 5.967 9.862 1.00 0.00 C ATOM 548 CD ARG A 40 15.070 4.569 10.421 1.00 0.00 C ATOM 549 NE ARG A 40 16.472 4.164 10.364 1.00 0.00 N ATOM 550 CZ ARG A 40 16.997 3.224 11.142 1.00 0.00 C ATOM 551 NH1 ARG A 40 16.240 2.595 12.031 1.00 0.00 N ATOM 552 NH2 ARG A 40 18.282 2.910 11.031 1.00 0.00 N ATOM 0 H ARG A 40 12.621 7.355 8.375 1.00 0.00 H new ATOM 0 HA ARG A 40 15.456 7.945 8.057 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.835 5.370 8.080 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.579 5.431 7.920 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.697 6.604 10.143 1.00 0.00 H new ATOM 0 HG3 ARG A 40 13.963 6.405 10.304 1.00 0.00 H new ATOM 0 HD2 ARG A 40 14.725 4.535 11.454 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.464 3.858 9.859 1.00 0.00 H new ATOM 0 HE ARG A 40 17.081 4.628 9.690 1.00 0.00 H new ATOM 0 HH11 ARG A 40 15.252 2.833 12.119 1.00 0.00 H new ATOM 0 HH12 ARG A 40 16.646 1.874 12.627 1.00 0.00 H new ATOM 0 HH21 ARG A 40 18.867 3.391 10.348 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.684 2.188 11.629 1.00 0.00 H new ATOM 566 N ALA A 41 13.986 8.148 5.524 1.00 0.00 N ATOM 567 CA ALA A 41 13.959 8.158 4.067 1.00 0.00 C ATOM 568 C ALA A 41 13.373 6.860 3.521 1.00 0.00 C ATOM 569 O ALA A 41 13.892 6.288 2.562 1.00 0.00 O ATOM 570 CB ALA A 41 15.359 8.380 3.514 1.00 0.00 C ATOM 0 H ALA A 41 13.444 8.893 5.961 1.00 0.00 H new ATOM 0 HA ALA A 41 13.319 8.980 3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.323 8.385 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.743 9.336 3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 41 16.015 7.578 3.852 1.00 0.00 H new ATOM 576 N HIS A 42 12.289 6.400 4.138 1.00 0.00 N ATOM 577 CA HIS A 42 11.632 5.169 3.713 1.00 0.00 C ATOM 578 C HIS A 42 10.307 5.472 3.019 1.00 0.00 C ATOM 579 O HIS A 42 9.485 6.233 3.530 1.00 0.00 O ATOM 580 CB HIS A 42 11.394 4.253 4.913 1.00 0.00 C ATOM 581 CG HIS A 42 12.523 3.303 5.175 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.394 2.181 5.965 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.806 3.313 4.743 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.550 1.542 6.011 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.423 2.209 5.277 1.00 0.00 N ATOM 0 H HIS A 42 11.847 6.861 4.933 1.00 0.00 H new ATOM 0 HA HIS A 42 12.287 4.663 3.003 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.232 4.865 5.800 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.480 3.682 4.748 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.540 1.889 6.440 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.259 4.052 4.099 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.747 0.630 6.556 1.00 0.00 H new ATOM 593 N THR A 43 10.107 4.872 1.849 1.00 0.00 N ATOM 594 CA THR A 43 8.884 5.079 1.084 1.00 0.00 C ATOM 595 C THR A 43 7.709 4.340 1.714 1.00 0.00 C ATOM 596 O THR A 43 7.799 3.148 2.009 1.00 0.00 O ATOM 597 CB THR A 43 9.047 4.611 -0.374 1.00 0.00 C ATOM 598 OG1 THR A 43 10.195 5.232 -0.963 1.00 0.00 O ATOM 599 CG2 THR A 43 7.809 4.944 -1.192 1.00 0.00 C ATOM 0 H THR A 43 10.776 4.239 1.411 1.00 0.00 H new ATOM 0 HA THR A 43 8.683 6.150 1.094 1.00 0.00 H new ATOM 0 HB THR A 43 9.181 3.529 -0.371 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.292 4.928 -1.889 1.00 0.00 H new ATOM 0 HG21 THR A 43 7.948 4.604 -2.218 1.00 0.00 H new ATOM 0 HG22 THR A 43 6.942 4.445 -0.759 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.648 6.022 -1.186 1.00 0.00 H new ATOM 607 N VAL A 44 6.607 5.054 1.918 1.00 0.00 N ATOM 608 CA VAL A 44 5.413 4.465 2.513 1.00 0.00 C ATOM 609 C VAL A 44 4.149 4.979 1.832 1.00 0.00 C ATOM 610 O VAL A 44 3.998 6.180 1.604 1.00 0.00 O ATOM 611 CB VAL A 44 5.329 4.766 4.021 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.034 4.221 4.603 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.535 4.187 4.746 1.00 0.00 C ATOM 0 H VAL A 44 6.516 6.042 1.680 1.00 0.00 H new ATOM 0 HA VAL A 44 5.487 3.387 2.370 1.00 0.00 H new ATOM 0 HB VAL A 44 5.334 5.847 4.160 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.992 4.443 5.669 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.185 4.687 4.102 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.995 3.142 4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.460 4.408 5.811 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.563 3.107 4.601 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.447 4.630 4.346 1.00 0.00 H new ATOM 623 N VAL A 45 3.242 4.062 1.510 1.00 0.00 N ATOM 624 CA VAL A 45 1.990 4.423 0.856 1.00 0.00 C ATOM 625 C VAL A 45 0.824 3.619 1.422 1.00 0.00 C ATOM 626 O VAL A 45 0.975 2.474 1.847 1.00 0.00 O ATOM 627 CB VAL A 45 2.065 4.197 -0.665 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.258 4.933 -1.256 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.136 2.710 -0.980 1.00 0.00 C ATOM 0 H VAL A 45 3.351 3.064 1.691 1.00 0.00 H new ATOM 0 HA VAL A 45 1.826 5.483 1.050 1.00 0.00 H new ATOM 0 HB VAL A 45 1.159 4.598 -1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.295 4.762 -2.332 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.159 6.001 -1.062 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.176 4.564 -0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.188 2.569 -2.060 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.024 2.281 -0.514 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.247 2.213 -0.592 1.00 0.00 H new ATOM 639 N PRO A 46 -0.369 4.232 1.427 1.00 0.00 N ATOM 640 CA PRO A 46 -1.586 3.591 1.936 1.00 0.00 C ATOM 641 C PRO A 46 -2.063 2.456 1.037 1.00 0.00 C ATOM 642 O PRO A 46 -2.038 2.569 -0.189 1.00 0.00 O ATOM 643 CB PRO A 46 -2.608 4.730 1.948 1.00 0.00 C ATOM 644 CG PRO A 46 -2.124 5.684 0.911 1.00 0.00 C ATOM 645 CD PRO A 46 -0.623 5.597 0.936 1.00 0.00 C ATOM 0 HA PRO A 46 -1.427 3.132 2.912 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.609 4.366 1.715 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.661 5.204 2.928 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.514 5.422 -0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.460 6.698 1.127 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.195 5.754 -0.054 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.188 6.349 1.595 1.00 0.00 H new ATOM 653 N LEU A 47 -2.497 1.362 1.654 1.00 0.00 N ATOM 654 CA LEU A 47 -2.981 0.205 0.909 1.00 0.00 C ATOM 655 C LEU A 47 -4.381 0.458 0.360 1.00 0.00 C ATOM 656 O LEU A 47 -5.329 0.659 1.119 1.00 0.00 O ATOM 657 CB LEU A 47 -2.987 -1.036 1.803 1.00 0.00 C ATOM 658 CG LEU A 47 -1.727 -1.901 1.760 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.512 -1.096 2.194 1.00 0.00 C ATOM 660 CD2 LEU A 47 -1.895 -3.132 2.639 1.00 0.00 C ATOM 0 H LEU A 47 -2.524 1.252 2.668 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.307 0.036 0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.149 -0.717 2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.839 -1.656 1.524 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.571 -2.231 0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.375 -1.728 2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.380 -0.246 1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.659 -0.736 3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.989 -3.736 2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.076 -2.822 3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.740 -3.721 2.283 1.00 0.00 H new