USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= -1.33 K(o=-5.9,f=-9.3!) USER MOD Set 1.2: A 10 ASN : amide:sc= -4.58! C(o=-5.9!,f=-8.8!) USER MOD Single : A 8 SER OG : rot 86:sc= 0.419 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0266 X(o=-0.027,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.25 K(o=-1.2,f=-0.58) USER MOD Single : A 31 THR OG1 : rot 126:sc= -0.939 USER MOD Single : A 35 THR OG1 : rot -37:sc= 0.711 USER MOD Single : A 37 GLN : amide:sc= -0.76 K(o=-0.76,f=-2.5!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.29! X(o=-1.3!,f=-1.2) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 -0.297 -9.352 8.549 1.00 0.00 N ATOM 91 CA CYS A 7 -0.657 -8.788 7.252 1.00 0.00 C ATOM 92 C CYS A 7 0.117 -9.473 6.138 1.00 0.00 C ATOM 93 O CYS A 7 1.312 -9.736 6.272 1.00 0.00 O ATOM 94 CB CYS A 7 -0.372 -7.284 7.205 1.00 0.00 C ATOM 95 SG CYS A 7 -1.572 -6.253 8.116 1.00 0.00 S ATOM 0 HA CYS A 7 -1.725 -8.952 7.110 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.623 -7.104 7.611 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.355 -6.963 6.163 1.00 0.00 H new ATOM 100 N SER A 8 -0.561 -9.743 5.031 1.00 0.00 N ATOM 101 CA SER A 8 0.086 -10.370 3.891 1.00 0.00 C ATOM 102 C SER A 8 1.182 -9.461 3.374 1.00 0.00 C ATOM 103 O SER A 8 1.213 -8.271 3.682 1.00 0.00 O ATOM 104 CB SER A 8 -0.924 -10.666 2.780 1.00 0.00 C ATOM 105 OG SER A 8 -2.025 -11.411 3.273 1.00 0.00 O ATOM 0 H SER A 8 -1.552 -9.539 4.900 1.00 0.00 H new ATOM 0 HA SER A 8 0.518 -11.318 4.211 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.279 -9.730 2.349 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.435 -11.221 1.979 1.00 0.00 H new ATOM 0 HG SER A 8 -2.696 -10.799 3.640 1.00 0.00 H new ATOM 111 N GLN A 9 2.090 -10.023 2.604 1.00 0.00 N ATOM 112 CA GLN A 9 3.196 -9.252 2.065 1.00 0.00 C ATOM 113 C GLN A 9 2.716 -7.957 1.428 1.00 0.00 C ATOM 114 O GLN A 9 1.680 -7.915 0.766 1.00 0.00 O ATOM 115 CB GLN A 9 3.997 -10.080 1.058 1.00 0.00 C ATOM 116 CG GLN A 9 3.230 -10.409 -0.214 1.00 0.00 C ATOM 117 CD GLN A 9 4.087 -10.289 -1.459 1.00 0.00 C ATOM 118 OE1 GLN A 9 5.047 -9.519 -1.495 1.00 0.00 O ATOM 119 NE2 GLN A 9 3.743 -11.052 -2.489 1.00 0.00 N ATOM 0 H GLN A 9 2.086 -11.007 2.337 1.00 0.00 H new ATOM 0 HA GLN A 9 3.849 -8.992 2.898 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.904 -9.536 0.794 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.310 -11.010 1.533 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.837 -11.423 -0.145 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.374 -9.740 -0.301 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.940 -11.676 -2.415 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.282 -11.014 -3.354 1.00 0.00 H new ATOM 128 N ASN A 10 3.482 -6.899 1.663 1.00 0.00 N ATOM 129 CA ASN A 10 3.170 -5.572 1.148 1.00 0.00 C ATOM 130 C ASN A 10 1.703 -5.223 1.350 1.00 0.00 C ATOM 131 O ASN A 10 1.112 -4.497 0.551 1.00 0.00 O ATOM 132 CB ASN A 10 3.548 -5.450 -0.344 1.00 0.00 C ATOM 133 CG ASN A 10 2.945 -6.557 -1.194 1.00 0.00 C ATOM 134 OD1 ASN A 10 3.661 -7.432 -1.683 1.00 0.00 O ATOM 135 ND2 ASN A 10 1.627 -6.528 -1.380 1.00 0.00 N ATOM 0 H ASN A 10 4.338 -6.937 2.217 1.00 0.00 H new ATOM 0 HA ASN A 10 3.768 -4.859 1.716 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.213 -4.484 -0.722 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.633 -5.472 -0.443 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.176 -7.248 -1.945 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.069 -5.786 -0.958 1.00 0.00 H new ATOM 142 N GLU A 11 1.120 -5.726 2.431 1.00 0.00 N ATOM 143 CA GLU A 11 -0.276 -5.423 2.723 1.00 0.00 C ATOM 144 C GLU A 11 -0.373 -4.339 3.773 1.00 0.00 C ATOM 145 O GLU A 11 0.456 -4.270 4.679 1.00 0.00 O ATOM 146 CB GLU A 11 -1.047 -6.676 3.141 1.00 0.00 C ATOM 147 CG GLU A 11 -2.382 -6.827 2.427 1.00 0.00 C ATOM 148 CD GLU A 11 -3.081 -8.132 2.757 1.00 0.00 C ATOM 149 OE1 GLU A 11 -2.716 -8.761 3.772 1.00 0.00 O ATOM 150 OE2 GLU A 11 -3.992 -8.525 1.998 1.00 0.00 O ATOM 0 H GLU A 11 1.581 -6.334 3.108 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.740 -5.053 1.809 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.434 -7.555 2.941 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.220 -6.646 4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.030 -5.994 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.222 -6.768 1.350 1.00 0.00 H new ATOM 157 N TYR A 12 -1.383 -3.472 3.645 1.00 0.00 N ATOM 158 CA TYR A 12 -1.533 -2.380 4.608 1.00 0.00 C ATOM 159 C TYR A 12 -2.803 -2.528 5.430 1.00 0.00 C ATOM 160 O TYR A 12 -3.910 -2.588 4.899 1.00 0.00 O ATOM 161 CB TYR A 12 -1.464 -1.011 3.919 1.00 0.00 C ATOM 162 CG TYR A 12 -2.750 -0.534 3.278 1.00 0.00 C ATOM 163 CD1 TYR A 12 -3.038 -0.829 1.954 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.660 0.231 3.993 1.00 0.00 C ATOM 165 CE1 TYR A 12 -4.201 -0.378 1.360 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.824 0.687 3.406 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.089 0.379 2.089 1.00 0.00 C ATOM 168 OH TYR A 12 -6.248 0.832 1.500 1.00 0.00 O ATOM 0 H TYR A 12 -2.088 -3.502 2.908 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.693 -2.440 5.300 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.149 -0.270 4.654 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.690 -1.049 3.153 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.342 -1.421 1.378 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.455 0.474 5.025 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.412 -0.618 0.328 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.523 1.282 3.976 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.765 1.350 2.151 1.00 0.00 H new ATOM 178 N PHE A 13 -2.609 -2.597 6.741 1.00 0.00 N ATOM 179 CA PHE A 13 -3.699 -2.754 7.695 1.00 0.00 C ATOM 180 C PHE A 13 -4.448 -1.439 7.894 1.00 0.00 C ATOM 181 O PHE A 13 -4.088 -0.640 8.757 1.00 0.00 O ATOM 182 CB PHE A 13 -3.124 -3.223 9.037 1.00 0.00 C ATOM 183 CG PHE A 13 -4.038 -4.106 9.841 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.411 -3.928 9.807 1.00 0.00 C ATOM 185 CD2 PHE A 13 -3.517 -5.111 10.639 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.244 -4.737 10.553 1.00 0.00 C ATOM 187 CE2 PHE A 13 -4.346 -5.922 11.386 1.00 0.00 C ATOM 188 CZ PHE A 13 -5.712 -5.735 11.343 1.00 0.00 C ATOM 0 H PHE A 13 -1.687 -2.545 7.174 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.401 -3.491 7.305 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.194 -3.761 8.850 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.871 -2.347 9.634 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.834 -3.149 9.191 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.448 -5.262 10.677 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.313 -4.589 10.518 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.926 -6.702 12.004 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.364 -6.369 11.927 1.00 0.00 H new ATOM 198 N ASP A 14 -5.498 -1.222 7.110 1.00 0.00 N ATOM 199 CA ASP A 14 -6.288 0.001 7.228 1.00 0.00 C ATOM 200 C ASP A 14 -7.070 0.002 8.532 1.00 0.00 C ATOM 201 O ASP A 14 -8.103 -0.651 8.642 1.00 0.00 O ATOM 202 CB ASP A 14 -7.249 0.140 6.046 1.00 0.00 C ATOM 203 CG ASP A 14 -7.394 1.577 5.587 1.00 0.00 C ATOM 204 OD1 ASP A 14 -7.285 2.485 6.437 1.00 0.00 O ATOM 205 OD2 ASP A 14 -7.620 1.795 4.378 1.00 0.00 O ATOM 0 H ASP A 14 -5.821 -1.870 6.391 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.604 0.849 7.223 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.891 -0.469 5.216 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.227 -0.249 6.329 1.00 0.00 H new ATOM 210 N SER A 15 -6.575 0.742 9.517 1.00 0.00 N ATOM 211 CA SER A 15 -7.239 0.824 10.812 1.00 0.00 C ATOM 212 C SER A 15 -8.713 1.173 10.641 1.00 0.00 C ATOM 213 O SER A 15 -9.537 0.868 11.503 1.00 0.00 O ATOM 214 CB SER A 15 -6.558 1.865 11.705 1.00 0.00 C ATOM 215 OG SER A 15 -6.886 3.181 11.293 1.00 0.00 O ATOM 0 H SER A 15 -5.719 1.292 9.444 1.00 0.00 H new ATOM 0 HA SER A 15 -7.163 -0.153 11.290 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.865 1.717 12.740 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.477 1.728 11.670 1.00 0.00 H new ATOM 0 HG SER A 15 -6.441 3.828 11.879 1.00 0.00 H new ATOM 221 N LEU A 16 -9.037 1.809 9.520 1.00 0.00 N ATOM 222 CA LEU A 16 -10.414 2.188 9.237 1.00 0.00 C ATOM 223 C LEU A 16 -11.186 1.008 8.657 1.00 0.00 C ATOM 224 O LEU A 16 -12.406 0.922 8.795 1.00 0.00 O ATOM 225 CB LEU A 16 -10.452 3.367 8.263 1.00 0.00 C ATOM 226 CG LEU A 16 -11.851 3.916 7.965 1.00 0.00 C ATOM 227 CD1 LEU A 16 -11.978 5.353 8.450 1.00 0.00 C ATOM 228 CD2 LEU A 16 -12.156 3.826 6.478 1.00 0.00 C ATOM 0 H LEU A 16 -8.367 2.071 8.797 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.886 2.488 10.173 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.840 4.173 8.668 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.992 3.058 7.324 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.578 3.307 8.502 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -12.979 5.725 8.229 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.806 5.390 9.526 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.240 5.975 7.943 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -13.154 4.221 6.287 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.422 4.408 5.920 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.111 2.785 6.160 1.00 0.00 H new ATOM 240 N LEU A 17 -10.464 0.102 8.002 1.00 0.00 N ATOM 241 CA LEU A 17 -11.072 -1.071 7.392 1.00 0.00 C ATOM 242 C LEU A 17 -10.903 -2.312 8.265 1.00 0.00 C ATOM 243 O LEU A 17 -11.634 -3.290 8.106 1.00 0.00 O ATOM 244 CB LEU A 17 -10.437 -1.324 6.024 1.00 0.00 C ATOM 245 CG LEU A 17 -10.503 -0.144 5.053 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.822 -0.494 3.739 1.00 0.00 C ATOM 247 CD2 LEU A 17 -11.948 0.268 4.814 1.00 0.00 C ATOM 0 H LEU A 17 -9.453 0.161 7.881 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.139 -0.876 7.283 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.392 -1.597 6.170 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.929 -2.181 5.565 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.974 0.699 5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.879 0.358 3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.777 -0.740 3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.321 -1.351 3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.977 1.109 4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.500 -0.571 4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.404 0.562 5.760 1.00 0.00 H new ATOM 259 N HIS A 18 -9.928 -2.285 9.173 1.00 0.00 N ATOM 260 CA HIS A 18 -9.672 -3.431 10.038 1.00 0.00 C ATOM 261 C HIS A 18 -9.323 -4.643 9.188 1.00 0.00 C ATOM 262 O HIS A 18 -9.870 -5.732 9.365 1.00 0.00 O ATOM 263 CB HIS A 18 -10.892 -3.738 10.895 1.00 0.00 C ATOM 264 CG HIS A 18 -11.249 -2.641 11.849 1.00 0.00 C ATOM 265 ND1 HIS A 18 -12.320 -1.794 11.657 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.668 -2.252 13.010 1.00 0.00 C ATOM 267 CE1 HIS A 18 -12.383 -0.932 12.657 1.00 0.00 C ATOM 268 NE2 HIS A 18 -11.392 -1.190 13.490 1.00 0.00 N ATOM 0 H HIS A 18 -9.309 -1.489 9.326 1.00 0.00 H new ATOM 0 HA HIS A 18 -8.836 -3.193 10.696 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.744 -3.932 10.243 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.708 -4.652 11.459 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.798 -2.695 13.471 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.119 -0.150 12.773 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.196 -0.681 14.352 1.00 0.00 H new ATOM 277 N ALA A 19 -8.407 -4.428 8.262 1.00 0.00 N ATOM 278 CA ALA A 19 -7.965 -5.447 7.357 1.00 0.00 C ATOM 279 C ALA A 19 -6.700 -5.012 6.659 1.00 0.00 C ATOM 280 O ALA A 19 -6.479 -3.828 6.400 1.00 0.00 O ATOM 281 CB ALA A 19 -9.025 -5.731 6.310 1.00 0.00 C ATOM 0 H ALA A 19 -7.950 -3.527 8.124 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.777 -6.351 7.937 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.669 -6.508 5.633 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.939 -6.067 6.799 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.230 -4.822 5.744 1.00 0.00 H new ATOM 287 N CYS A 20 -5.904 -5.986 6.329 1.00 0.00 N ATOM 288 CA CYS A 20 -4.675 -5.747 5.607 1.00 0.00 C ATOM 289 C CYS A 20 -4.973 -5.728 4.112 1.00 0.00 C ATOM 290 O CYS A 20 -5.309 -6.752 3.516 1.00 0.00 O ATOM 291 CB CYS A 20 -3.619 -6.804 5.936 1.00 0.00 C ATOM 292 SG CYS A 20 -3.379 -7.093 7.721 1.00 0.00 S ATOM 0 H CYS A 20 -6.081 -6.966 6.548 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.269 -4.782 5.911 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.902 -7.744 5.462 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.668 -6.500 5.498 1.00 0.00 H new ATOM 297 N ILE A 21 -4.876 -4.544 3.527 1.00 0.00 N ATOM 298 CA ILE A 21 -5.160 -4.350 2.108 1.00 0.00 C ATOM 299 C ILE A 21 -3.878 -4.141 1.318 1.00 0.00 C ATOM 300 O ILE A 21 -2.952 -3.498 1.791 1.00 0.00 O ATOM 301 CB ILE A 21 -6.074 -3.120 1.902 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.493 -3.399 2.412 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.136 -2.690 0.436 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.547 -3.932 3.821 1.00 0.00 C ATOM 0 H ILE A 21 -4.600 -3.693 4.017 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.662 -5.249 1.750 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.636 -2.306 2.479 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.074 -2.478 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.973 -4.116 1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.789 -1.823 0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.135 -2.431 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.528 -3.509 -0.167 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.585 -4.103 4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.996 -4.871 3.876 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.099 -3.208 4.501 1.00 0.00 H new ATOM 316 N PRO A 22 -3.808 -4.665 0.089 1.00 0.00 N ATOM 317 CA PRO A 22 -2.625 -4.498 -0.749 1.00 0.00 C ATOM 318 C PRO A 22 -2.333 -3.026 -1.034 1.00 0.00 C ATOM 319 O PRO A 22 -3.180 -2.164 -0.808 1.00 0.00 O ATOM 320 CB PRO A 22 -2.978 -5.254 -2.040 1.00 0.00 C ATOM 321 CG PRO A 22 -4.465 -5.354 -2.034 1.00 0.00 C ATOM 322 CD PRO A 22 -4.859 -5.448 -0.584 1.00 0.00 C ATOM 0 HA PRO A 22 -1.723 -4.878 -0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.622 -4.719 -2.920 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.516 -6.241 -2.058 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.918 -4.483 -2.508 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.801 -6.230 -2.589 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.851 -5.032 -0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.880 -6.481 -0.236 1.00 0.00 H new ATOM 330 N CYS A 23 -1.129 -2.744 -1.532 1.00 0.00 N ATOM 331 CA CYS A 23 -0.736 -1.359 -1.844 1.00 0.00 C ATOM 332 C CYS A 23 -0.401 -1.191 -3.324 1.00 0.00 C ATOM 333 O CYS A 23 -0.449 -0.081 -3.854 1.00 0.00 O ATOM 334 CB CYS A 23 0.461 -0.906 -0.987 1.00 0.00 C ATOM 335 SG CYS A 23 0.640 0.903 -0.875 1.00 0.00 S ATOM 0 H CYS A 23 -0.413 -3.443 -1.728 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.594 -0.729 -1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.352 -1.314 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.375 -1.327 -1.405 1.00 0.00 H new ATOM 340 N GLN A 24 -0.069 -2.291 -3.992 1.00 0.00 N ATOM 341 CA GLN A 24 0.263 -2.242 -5.414 1.00 0.00 C ATOM 342 C GLN A 24 -0.977 -1.935 -6.238 1.00 0.00 C ATOM 343 O GLN A 24 -0.957 -1.086 -7.129 1.00 0.00 O ATOM 344 CB GLN A 24 0.883 -3.564 -5.887 1.00 0.00 C ATOM 345 CG GLN A 24 1.560 -4.366 -4.787 1.00 0.00 C ATOM 346 CD GLN A 24 2.441 -5.473 -5.332 1.00 0.00 C ATOM 347 OE1 GLN A 24 3.597 -5.615 -4.931 1.00 0.00 O ATOM 348 NE2 GLN A 24 1.899 -6.264 -6.250 1.00 0.00 N ATOM 0 H GLN A 24 -0.022 -3.221 -3.577 1.00 0.00 H new ATOM 0 HA GLN A 24 0.996 -1.447 -5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.103 -4.176 -6.340 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.614 -3.351 -6.667 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.162 -3.697 -4.172 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.799 -4.798 -4.137 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.937 -6.110 -6.553 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.444 -7.026 -6.653 1.00 0.00 H new ATOM 357 N LEU A 25 -2.050 -2.639 -5.925 1.00 0.00 N ATOM 358 CA LEU A 25 -3.316 -2.466 -6.620 1.00 0.00 C ATOM 359 C LEU A 25 -3.979 -1.135 -6.263 1.00 0.00 C ATOM 360 O LEU A 25 -4.975 -0.748 -6.874 1.00 0.00 O ATOM 361 CB LEU A 25 -4.262 -3.623 -6.292 1.00 0.00 C ATOM 362 CG LEU A 25 -5.514 -3.704 -7.169 1.00 0.00 C ATOM 363 CD1 LEU A 25 -5.315 -4.707 -8.294 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.730 -4.075 -6.331 1.00 0.00 C ATOM 0 H LEU A 25 -2.071 -3.343 -5.187 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.106 -2.461 -7.690 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.712 -4.559 -6.383 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.571 -3.535 -5.251 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.687 -2.723 -7.611 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.216 -4.750 -8.906 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.471 -4.399 -8.911 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.115 -5.692 -7.872 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.611 -4.128 -6.971 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.565 -5.044 -5.860 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.886 -3.319 -5.561 1.00 0.00 H new ATOM 376 N ARG A 26 -3.431 -0.437 -5.269 1.00 0.00 N ATOM 377 CA ARG A 26 -3.989 0.842 -4.846 1.00 0.00 C ATOM 378 C ARG A 26 -3.017 1.992 -5.075 1.00 0.00 C ATOM 379 O ARG A 26 -3.341 3.154 -4.834 1.00 0.00 O ATOM 380 CB ARG A 26 -4.387 0.790 -3.374 1.00 0.00 C ATOM 381 CG ARG A 26 -5.107 -0.491 -2.981 1.00 0.00 C ATOM 382 CD ARG A 26 -6.425 -0.201 -2.279 1.00 0.00 C ATOM 383 NE ARG A 26 -7.549 -0.230 -3.211 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.798 0.092 -2.878 1.00 0.00 C ATOM 385 NH1 ARG A 26 -9.084 0.467 -1.638 1.00 0.00 N ATOM 386 NH2 ARG A 26 -9.761 0.039 -3.787 1.00 0.00 N ATOM 0 H ARG A 26 -2.607 -0.735 -4.746 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.874 1.024 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.492 0.896 -2.761 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.030 1.641 -3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.293 -1.092 -3.871 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.467 -1.082 -2.325 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.587 -0.936 -1.490 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.375 0.776 -1.799 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.367 -0.514 -4.174 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.346 0.510 -0.935 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.042 0.713 -1.388 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.546 -0.248 -4.742 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.717 0.286 -3.532 1.00 0.00 H new ATOM 400 N CYS A 27 -1.832 1.655 -5.538 1.00 0.00 N ATOM 401 CA CYS A 27 -0.799 2.653 -5.807 1.00 0.00 C ATOM 402 C CYS A 27 -1.134 3.458 -7.062 1.00 0.00 C ATOM 403 O CYS A 27 -0.709 4.604 -7.207 1.00 0.00 O ATOM 404 CB CYS A 27 0.580 1.998 -5.968 1.00 0.00 C ATOM 405 SG CYS A 27 1.924 3.179 -6.316 1.00 0.00 S ATOM 0 H CYS A 27 -1.552 0.695 -5.739 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.767 3.326 -4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.819 1.449 -5.057 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.532 1.269 -6.777 1.00 0.00 H new ATOM 410 N SER A 28 -1.885 2.843 -7.972 1.00 0.00 N ATOM 411 CA SER A 28 -2.263 3.481 -9.210 1.00 0.00 C ATOM 412 C SER A 28 -3.491 4.378 -9.045 1.00 0.00 C ATOM 413 O SER A 28 -4.130 4.748 -10.031 1.00 0.00 O ATOM 414 CB SER A 28 -2.526 2.430 -10.289 1.00 0.00 C ATOM 415 OG SER A 28 -3.661 1.642 -9.971 1.00 0.00 O ATOM 0 H SER A 28 -2.242 1.894 -7.864 1.00 0.00 H new ATOM 0 HA SER A 28 -1.430 4.115 -9.514 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.679 2.922 -11.250 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.652 1.787 -10.395 1.00 0.00 H new ATOM 0 HG SER A 28 -3.808 0.979 -10.678 1.00 0.00 H new ATOM 421 N SER A 29 -3.817 4.729 -7.805 1.00 0.00 N ATOM 422 CA SER A 29 -4.958 5.576 -7.525 1.00 0.00 C ATOM 423 C SER A 29 -4.649 6.502 -6.362 1.00 0.00 C ATOM 424 O SER A 29 -3.542 6.505 -5.825 1.00 0.00 O ATOM 425 CB SER A 29 -6.188 4.726 -7.206 1.00 0.00 C ATOM 426 OG SER A 29 -7.362 5.305 -7.750 1.00 0.00 O ATOM 0 H SER A 29 -3.299 4.435 -6.977 1.00 0.00 H new ATOM 0 HA SER A 29 -5.169 6.177 -8.409 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.054 3.722 -7.608 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.295 4.626 -6.126 1.00 0.00 H new ATOM 0 HG SER A 29 -8.135 4.742 -7.534 1.00 0.00 H new ATOM 432 N ASN A 30 -5.640 7.285 -5.989 1.00 0.00 N ATOM 433 CA ASN A 30 -5.512 8.226 -4.900 1.00 0.00 C ATOM 434 C ASN A 30 -5.096 7.511 -3.623 1.00 0.00 C ATOM 435 O ASN A 30 -4.120 7.892 -2.976 1.00 0.00 O ATOM 436 CB ASN A 30 -6.829 8.972 -4.678 1.00 0.00 C ATOM 437 CG ASN A 30 -6.654 10.214 -3.826 1.00 0.00 C ATOM 438 OD1 ASN A 30 -5.821 11.071 -4.122 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.440 10.317 -2.761 1.00 0.00 N ATOM 0 H ASN A 30 -6.558 7.285 -6.434 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.740 8.949 -5.163 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.251 9.253 -5.643 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.545 8.304 -4.199 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -7.367 11.131 -2.150 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.117 9.583 -2.554 1.00 0.00 H new ATOM 446 N THR A 31 -5.849 6.462 -3.287 1.00 0.00 N ATOM 447 CA THR A 31 -5.598 5.637 -2.100 1.00 0.00 C ATOM 448 C THR A 31 -4.577 6.276 -1.154 1.00 0.00 C ATOM 449 O THR A 31 -3.472 5.759 -0.992 1.00 0.00 O ATOM 450 CB THR A 31 -5.118 4.254 -2.535 1.00 0.00 C ATOM 451 OG1 THR A 31 -6.133 3.578 -3.256 1.00 0.00 O ATOM 452 CG2 THR A 31 -4.703 3.361 -1.384 1.00 0.00 C ATOM 0 H THR A 31 -6.655 6.158 -3.833 1.00 0.00 H new ATOM 0 HA THR A 31 -6.535 5.551 -1.549 1.00 0.00 H new ATOM 0 HB THR A 31 -4.242 4.441 -3.156 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.780 3.286 -4.122 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.375 2.397 -1.772 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.885 3.830 -0.836 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.550 3.213 -0.714 1.00 0.00 H new ATOM 460 N PRO A 32 -4.933 7.416 -0.523 1.00 0.00 N ATOM 461 CA PRO A 32 -4.056 8.136 0.404 1.00 0.00 C ATOM 462 C PRO A 32 -3.149 7.201 1.203 1.00 0.00 C ATOM 463 O PRO A 32 -3.528 6.699 2.260 1.00 0.00 O ATOM 464 CB PRO A 32 -5.042 8.870 1.331 1.00 0.00 C ATOM 465 CG PRO A 32 -6.414 8.624 0.768 1.00 0.00 C ATOM 466 CD PRO A 32 -6.210 8.114 -0.652 1.00 0.00 C ATOM 0 HA PRO A 32 -3.370 8.802 -0.119 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.968 8.495 2.352 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.822 9.937 1.366 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.955 7.893 1.369 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -7.005 9.540 0.771 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.013 7.448 -0.969 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -6.164 8.926 -1.378 1.00 0.00 H new ATOM 474 N PRO A 33 -1.933 6.948 0.685 1.00 0.00 N ATOM 475 CA PRO A 33 -0.960 6.069 1.313 1.00 0.00 C ATOM 476 C PRO A 33 0.024 6.803 2.203 1.00 0.00 C ATOM 477 O PRO A 33 1.149 7.087 1.798 1.00 0.00 O ATOM 478 CB PRO A 33 -0.240 5.475 0.107 1.00 0.00 C ATOM 479 CG PRO A 33 -0.312 6.526 -0.960 1.00 0.00 C ATOM 480 CD PRO A 33 -1.410 7.493 -0.577 1.00 0.00 C ATOM 0 HA PRO A 33 -1.430 5.341 1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.795 5.231 0.348 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.717 4.551 -0.219 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.642 7.046 -1.050 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.521 6.074 -1.929 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.025 8.504 -0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.184 7.543 -1.343 1.00 0.00 H new ATOM 488 N LEU A 34 -0.393 7.101 3.423 1.00 0.00 N ATOM 489 CA LEU A 34 0.493 7.788 4.351 1.00 0.00 C ATOM 490 C LEU A 34 1.660 6.882 4.736 1.00 0.00 C ATOM 491 O LEU A 34 2.817 7.296 4.658 1.00 0.00 O ATOM 492 CB LEU A 34 -0.261 8.295 5.591 1.00 0.00 C ATOM 493 CG LEU A 34 -1.586 9.005 5.302 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.166 9.587 6.583 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.394 10.095 4.255 1.00 0.00 C ATOM 0 H LEU A 34 -1.320 6.884 3.789 1.00 0.00 H new ATOM 0 HA LEU A 34 0.893 8.668 3.847 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.457 7.448 6.249 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.388 8.980 6.137 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.290 8.273 4.906 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.108 10.089 6.361 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.342 8.785 7.300 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.464 10.305 7.007 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.347 10.588 4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.674 10.827 4.620 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.023 9.651 3.331 1.00 0.00 H new ATOM 507 N THR A 35 1.372 5.637 5.110 1.00 0.00 N ATOM 508 CA THR A 35 2.420 4.698 5.448 1.00 0.00 C ATOM 509 C THR A 35 2.853 3.933 4.200 1.00 0.00 C ATOM 510 O THR A 35 3.671 3.015 4.277 1.00 0.00 O ATOM 511 CB THR A 35 1.940 3.723 6.525 1.00 0.00 C ATOM 512 OG1 THR A 35 2.996 2.876 6.942 1.00 0.00 O ATOM 513 CG2 THR A 35 0.797 2.841 6.070 1.00 0.00 C ATOM 0 H THR A 35 0.426 5.264 5.184 1.00 0.00 H new ATOM 0 HA THR A 35 3.273 5.252 5.841 1.00 0.00 H new ATOM 0 HB THR A 35 1.589 4.350 7.345 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.560 2.652 6.172 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.506 2.174 6.882 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.053 3.463 5.789 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.113 2.250 5.211 1.00 0.00 H new ATOM 521 N CYS A 36 2.293 4.308 3.042 1.00 0.00 N ATOM 522 CA CYS A 36 2.627 3.639 1.792 1.00 0.00 C ATOM 523 C CYS A 36 3.258 4.595 0.778 1.00 0.00 C ATOM 524 O CYS A 36 3.824 4.154 -0.220 1.00 0.00 O ATOM 525 CB CYS A 36 1.380 2.990 1.187 1.00 0.00 C ATOM 526 SG CYS A 36 1.523 1.193 0.929 1.00 0.00 S ATOM 0 H CYS A 36 1.614 5.064 2.952 1.00 0.00 H new ATOM 0 HA CYS A 36 3.363 2.870 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.530 3.185 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.164 3.467 0.231 1.00 0.00 H new ATOM 531 N GLN A 37 3.154 5.904 1.025 1.00 0.00 N ATOM 532 CA GLN A 37 3.709 6.908 0.115 1.00 0.00 C ATOM 533 C GLN A 37 5.081 6.495 -0.397 1.00 0.00 C ATOM 534 O GLN A 37 5.333 6.476 -1.602 1.00 0.00 O ATOM 535 CB GLN A 37 3.811 8.270 0.823 1.00 0.00 C ATOM 536 CG GLN A 37 4.404 8.184 2.222 1.00 0.00 C ATOM 537 CD GLN A 37 4.016 9.365 3.091 1.00 0.00 C ATOM 538 OE1 GLN A 37 2.998 10.015 2.858 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.831 9.648 4.101 1.00 0.00 N ATOM 0 H GLN A 37 2.691 6.292 1.847 1.00 0.00 H new ATOM 0 HA GLN A 37 3.035 6.990 -0.738 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.422 8.940 0.218 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.817 8.714 0.885 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.071 7.262 2.698 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.490 8.131 2.150 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.665 9.082 4.257 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.623 10.431 4.720 1.00 0.00 H new ATOM 548 N ARG A 38 5.956 6.165 0.531 1.00 0.00 N ATOM 549 CA ARG A 38 7.311 5.746 0.198 1.00 0.00 C ATOM 550 C ARG A 38 7.292 4.508 -0.695 1.00 0.00 C ATOM 551 O ARG A 38 8.130 4.360 -1.584 1.00 0.00 O ATOM 552 CB ARG A 38 8.102 5.457 1.477 1.00 0.00 C ATOM 553 CG ARG A 38 9.211 6.461 1.751 1.00 0.00 C ATOM 554 CD ARG A 38 9.962 6.127 3.032 1.00 0.00 C ATOM 555 NE ARG A 38 11.409 6.143 2.831 1.00 0.00 N ATOM 556 CZ ARG A 38 12.176 7.216 3.018 1.00 0.00 C ATOM 557 NH1 ARG A 38 11.642 8.370 3.400 1.00 0.00 N ATOM 558 NH2 ARG A 38 13.485 7.135 2.822 1.00 0.00 N ATOM 0 H ARG A 38 5.755 6.178 1.531 1.00 0.00 H new ATOM 0 HA ARG A 38 7.796 6.556 -0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.416 5.447 2.324 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.536 4.460 1.407 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.907 6.473 0.913 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.786 7.462 1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.695 6.844 3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.655 5.143 3.388 1.00 0.00 H new ATOM 0 HE ARG A 38 11.860 5.279 2.529 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.636 8.441 3.553 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.238 9.186 3.541 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.903 6.252 2.529 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.074 7.956 2.965 1.00 0.00 H new ATOM 572 N TYR A 39 6.340 3.614 -0.447 1.00 0.00 N ATOM 573 CA TYR A 39 6.228 2.385 -1.217 1.00 0.00 C ATOM 574 C TYR A 39 5.566 2.612 -2.568 1.00 0.00 C ATOM 575 O TYR A 39 6.049 2.124 -3.589 1.00 0.00 O ATOM 576 CB TYR A 39 5.458 1.324 -0.422 1.00 0.00 C ATOM 577 CG TYR A 39 5.740 -0.087 -0.881 1.00 0.00 C ATOM 578 CD1 TYR A 39 5.047 -0.640 -1.951 1.00 0.00 C ATOM 579 CD2 TYR A 39 6.708 -0.860 -0.254 1.00 0.00 C ATOM 580 CE1 TYR A 39 5.312 -1.926 -2.382 1.00 0.00 C ATOM 581 CE2 TYR A 39 6.977 -2.147 -0.678 1.00 0.00 C ATOM 582 CZ TYR A 39 6.278 -2.675 -1.743 1.00 0.00 C ATOM 583 OH TYR A 39 6.544 -3.955 -2.170 1.00 0.00 O ATOM 0 H TYR A 39 5.635 3.720 0.283 1.00 0.00 H new ATOM 0 HA TYR A 39 7.241 2.029 -1.405 1.00 0.00 H new ATOM 0 HB2 TYR A 39 5.715 1.414 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.389 1.520 -0.508 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.290 -0.056 -2.453 1.00 0.00 H new ATOM 0 HD2 TYR A 39 7.259 -0.449 0.578 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.765 -2.343 -3.215 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.731 -2.737 -0.178 1.00 0.00 H new ATOM 0 HH TYR A 39 7.251 -4.345 -1.615 1.00 0.00 H new ATOM 593 N CYS A 40 4.467 3.352 -2.580 1.00 0.00 N ATOM 594 CA CYS A 40 3.767 3.622 -3.830 1.00 0.00 C ATOM 595 C CYS A 40 4.681 4.366 -4.790 1.00 0.00 C ATOM 596 O CYS A 40 4.728 4.058 -5.980 1.00 0.00 O ATOM 597 CB CYS A 40 2.480 4.419 -3.589 1.00 0.00 C ATOM 598 SG CYS A 40 1.519 4.758 -5.102 1.00 0.00 S ATOM 0 H CYS A 40 4.044 3.772 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 40 3.487 2.667 -4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.851 3.870 -2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.736 5.366 -3.114 1.00 0.00 H new ATOM 603 N ASN A 41 5.426 5.333 -4.263 1.00 0.00 N ATOM 604 CA ASN A 41 6.351 6.094 -5.082 1.00 0.00 C ATOM 605 C ASN A 41 7.543 5.230 -5.473 1.00 0.00 C ATOM 606 O ASN A 41 8.267 5.535 -6.420 1.00 0.00 O ATOM 607 CB ASN A 41 6.793 7.377 -4.355 1.00 0.00 C ATOM 608 CG ASN A 41 8.233 7.339 -3.871 1.00 0.00 C ATOM 609 OD1 ASN A 41 9.035 8.208 -4.209 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.565 6.330 -3.075 1.00 0.00 N ATOM 0 H ASN A 41 5.405 5.603 -3.280 1.00 0.00 H new ATOM 0 HA ASN A 41 5.844 6.397 -5.998 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.667 8.226 -5.026 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.136 7.545 -3.501 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.518 6.254 -2.719 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.867 5.631 -2.820 1.00 0.00 H new ATOM 617 N ALA A 42 7.720 4.138 -4.746 1.00 0.00 N ATOM 618 CA ALA A 42 8.799 3.203 -5.017 1.00 0.00 C ATOM 619 C ALA A 42 8.235 1.890 -5.539 1.00 0.00 C ATOM 620 O ALA A 42 8.838 0.829 -5.383 1.00 0.00 O ATOM 621 CB ALA A 42 9.639 2.973 -3.771 1.00 0.00 C ATOM 0 H ALA A 42 7.126 3.877 -3.959 1.00 0.00 H new ATOM 0 HA ALA A 42 9.446 3.631 -5.782 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.441 2.270 -3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.068 3.919 -3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.011 2.565 -2.979 1.00 0.00 H new ATOM 627 N SER A 43 7.066 1.983 -6.160 1.00 0.00 N ATOM 628 CA SER A 43 6.391 0.823 -6.716 1.00 0.00 C ATOM 629 C SER A 43 5.938 1.080 -8.154 1.00 0.00 C ATOM 630 O SER A 43 5.745 0.139 -8.924 1.00 0.00 O ATOM 631 CB SER A 43 5.188 0.442 -5.851 1.00 0.00 C ATOM 632 OG SER A 43 4.438 -0.600 -6.451 1.00 0.00 O ATOM 0 H SER A 43 6.563 2.861 -6.291 1.00 0.00 H new ATOM 0 HA SER A 43 7.102 -0.003 -6.725 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.530 0.127 -4.865 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.551 1.314 -5.704 1.00 0.00 H new ATOM 0 HG SER A 43 3.676 -0.826 -5.878 1.00 0.00 H new ATOM 638 N VAL A 44 5.767 2.352 -8.518 1.00 0.00 N ATOM 639 CA VAL A 44 5.338 2.699 -9.864 1.00 0.00 C ATOM 640 C VAL A 44 6.027 3.967 -10.362 1.00 0.00 C ATOM 641 O VAL A 44 5.372 4.926 -10.772 1.00 0.00 O ATOM 642 CB VAL A 44 3.806 2.881 -9.944 1.00 0.00 C ATOM 643 CG1 VAL A 44 3.357 4.067 -9.103 1.00 0.00 C ATOM 644 CG2 VAL A 44 3.364 3.046 -11.391 1.00 0.00 C ATOM 0 H VAL A 44 5.919 3.150 -7.901 1.00 0.00 H new ATOM 0 HA VAL A 44 5.626 1.866 -10.506 1.00 0.00 H new ATOM 0 HB VAL A 44 3.333 1.985 -9.541 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.275 4.175 -9.175 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.637 3.902 -8.063 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.837 4.975 -9.468 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.282 3.173 -11.429 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.848 3.923 -11.821 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.645 2.160 -11.961 1.00 0.00 H new