USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0586 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0617 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0636 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.334 K(o=-0.33,f=-2.8!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -8.3! C(o=-8.3!,f=-16!) USER MOD Single : B 5 HIS : no HD1:sc= -0.655 K(o=-0.66,f=0.16) USER MOD Single : B 9 SER OG : rot -35:sc= 1.19 USER MOD Single : B 26 TYR OH : rot -100:sc= -3.14! USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 0.188 4.932 3.406 1.00 0.00 N ATOM 30 CA GLY A 3 1.048 6.031 2.890 1.00 0.00 C ATOM 31 C GLY A 3 2.498 5.554 2.892 1.00 0.00 C ATOM 32 O GLY A 3 2.838 4.590 3.547 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.742 6.309 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.941 6.920 3.512 1.00 0.00 H new ATOM 36 N GLU A 4 3.361 6.215 2.172 1.00 0.00 N ATOM 37 CA GLU A 4 4.784 5.780 2.153 1.00 0.00 C ATOM 38 C GLU A 4 5.390 5.970 3.545 1.00 0.00 C ATOM 39 O GLU A 4 6.488 5.528 3.819 1.00 0.00 O ATOM 40 CB GLU A 4 5.567 6.604 1.130 1.00 0.00 C ATOM 41 CG GLU A 4 4.881 6.505 -0.234 1.00 0.00 C ATOM 42 CD GLU A 4 4.426 7.896 -0.679 1.00 0.00 C ATOM 43 OE1 GLU A 4 3.602 8.477 0.009 1.00 0.00 O ATOM 44 OE2 GLU A 4 4.908 8.357 -1.700 1.00 0.00 O ATOM 0 H GLU A 4 3.144 7.031 1.600 1.00 0.00 H new ATOM 0 HA GLU A 4 4.837 4.728 1.874 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.619 7.645 1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.592 6.240 1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.567 6.083 -0.968 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.025 5.833 -0.174 1.00 0.00 H new ATOM 51 N GLN A 5 4.678 6.619 4.426 1.00 0.00 N ATOM 52 CA GLN A 5 5.202 6.834 5.802 1.00 0.00 C ATOM 53 C GLN A 5 5.857 5.546 6.302 1.00 0.00 C ATOM 54 O GLN A 5 6.937 5.567 6.857 1.00 0.00 O ATOM 55 CB GLN A 5 4.050 7.216 6.733 1.00 0.00 C ATOM 56 CG GLN A 5 3.960 8.739 6.837 1.00 0.00 C ATOM 57 CD GLN A 5 4.566 9.198 8.165 1.00 0.00 C ATOM 58 OE1 GLN A 5 5.755 9.430 8.255 1.00 0.00 O ATOM 59 NE2 GLN A 5 3.793 9.340 9.205 1.00 0.00 N ATOM 0 H GLN A 5 3.753 7.010 4.250 1.00 0.00 H new ATOM 0 HA GLN A 5 5.939 7.637 5.790 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.112 6.811 6.353 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.208 6.782 7.721 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.489 9.203 6.004 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.920 9.058 6.771 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.795 9.145 9.129 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.186 9.646 10.095 1.00 0.00 H new ATOM 68 N CYS A 6 5.218 4.422 6.105 1.00 0.00 N ATOM 69 CA CYS A 6 5.822 3.140 6.568 1.00 0.00 C ATOM 70 C CYS A 6 7.119 2.888 5.793 1.00 0.00 C ATOM 71 O CYS A 6 7.122 2.246 4.762 1.00 0.00 O ATOM 72 CB CYS A 6 4.844 1.987 6.324 1.00 0.00 C ATOM 73 SG CYS A 6 5.052 0.752 7.631 1.00 0.00 S ATOM 0 H CYS A 6 4.311 4.337 5.647 1.00 0.00 H new ATOM 0 HA CYS A 6 6.037 3.203 7.635 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.819 2.358 6.316 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.028 1.537 5.348 1.00 0.00 H new ATOM 78 N CYS A 7 8.219 3.399 6.277 1.00 0.00 N ATOM 79 CA CYS A 7 9.512 3.199 5.563 1.00 0.00 C ATOM 80 C CYS A 7 10.565 2.642 6.527 1.00 0.00 C ATOM 81 O CYS A 7 11.539 2.045 6.113 1.00 0.00 O ATOM 82 CB CYS A 7 9.993 4.540 5.005 1.00 0.00 C ATOM 83 SG CYS A 7 11.401 4.268 3.902 1.00 0.00 S ATOM 0 H CYS A 7 8.278 3.946 7.136 1.00 0.00 H new ATOM 0 HA CYS A 7 9.365 2.490 4.748 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.184 5.032 4.464 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.280 5.203 5.821 1.00 0.00 H new ATOM 88 N THR A 8 10.385 2.831 7.807 1.00 0.00 N ATOM 89 CA THR A 8 11.386 2.309 8.781 1.00 0.00 C ATOM 90 C THR A 8 11.014 0.880 9.181 1.00 0.00 C ATOM 91 O THR A 8 11.229 0.463 10.302 1.00 0.00 O ATOM 92 CB THR A 8 11.403 3.199 10.027 1.00 0.00 C ATOM 93 OG1 THR A 8 10.538 4.308 9.826 1.00 0.00 O ATOM 94 CG2 THR A 8 12.826 3.696 10.280 1.00 0.00 C ATOM 0 H THR A 8 9.591 3.322 8.219 1.00 0.00 H new ATOM 0 HA THR A 8 12.374 2.312 8.320 1.00 0.00 H new ATOM 0 HB THR A 8 11.063 2.626 10.890 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.546 4.878 10.623 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.838 4.329 11.167 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.487 2.843 10.434 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.169 4.270 9.419 1.00 0.00 H new ATOM 102 N SER A 9 10.460 0.124 8.273 1.00 0.00 N ATOM 103 CA SER A 9 10.078 -1.277 8.603 1.00 0.00 C ATOM 104 C SER A 9 9.461 -1.941 7.372 1.00 0.00 C ATOM 105 O SER A 9 9.847 -1.674 6.252 1.00 0.00 O ATOM 106 CB SER A 9 9.061 -1.273 9.744 1.00 0.00 C ATOM 107 OG SER A 9 7.842 -0.702 9.285 1.00 0.00 O ATOM 0 H SER A 9 10.256 0.416 7.317 1.00 0.00 H new ATOM 0 HA SER A 9 10.965 -1.832 8.909 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.889 -2.290 10.097 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.447 -0.703 10.589 1.00 0.00 H new ATOM 0 HG SER A 9 7.187 -0.699 10.014 1.00 0.00 H new ATOM 113 N ILE A 10 8.506 -2.808 7.571 1.00 0.00 N ATOM 114 CA ILE A 10 7.867 -3.492 6.412 1.00 0.00 C ATOM 115 C ILE A 10 6.371 -3.668 6.686 1.00 0.00 C ATOM 116 O ILE A 10 5.902 -4.758 6.950 1.00 0.00 O ATOM 117 CB ILE A 10 8.520 -4.860 6.215 1.00 0.00 C ATOM 118 CG1 ILE A 10 7.959 -5.517 4.951 1.00 0.00 C ATOM 119 CG2 ILE A 10 8.223 -5.746 7.425 1.00 0.00 C ATOM 120 CD1 ILE A 10 8.619 -6.881 4.751 1.00 0.00 C ATOM 0 H ILE A 10 8.141 -3.072 8.486 1.00 0.00 H new ATOM 0 HA ILE A 10 7.999 -2.893 5.511 1.00 0.00 H new ATOM 0 HB ILE A 10 9.598 -4.736 6.112 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.879 -5.633 5.037 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.143 -4.881 4.085 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.689 -6.722 7.285 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.623 -5.279 8.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.145 -5.870 7.529 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.220 -7.350 3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.696 -6.752 4.646 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.412 -7.515 5.613 1.00 0.00 H new ATOM 132 N CYS A 11 5.618 -2.602 6.630 1.00 0.00 N ATOM 133 CA CYS A 11 4.152 -2.704 6.891 1.00 0.00 C ATOM 134 C CYS A 11 3.589 -3.945 6.193 1.00 0.00 C ATOM 135 O CYS A 11 3.479 -3.992 4.984 1.00 0.00 O ATOM 136 CB CYS A 11 3.449 -1.458 6.351 1.00 0.00 C ATOM 137 SG CYS A 11 3.291 -0.233 7.672 1.00 0.00 S ATOM 0 H CYS A 11 5.955 -1.664 6.415 1.00 0.00 H new ATOM 0 HA CYS A 11 3.983 -2.783 7.965 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.016 -1.040 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.464 -1.722 5.966 1.00 0.00 H new ATOM 142 N SER A 12 3.227 -4.948 6.946 1.00 0.00 N ATOM 143 CA SER A 12 2.668 -6.180 6.323 1.00 0.00 C ATOM 144 C SER A 12 1.527 -5.795 5.379 1.00 0.00 C ATOM 145 O SER A 12 0.917 -4.753 5.520 1.00 0.00 O ATOM 146 CB SER A 12 2.136 -7.108 7.416 1.00 0.00 C ATOM 147 OG SER A 12 0.969 -7.769 6.944 1.00 0.00 O ATOM 0 H SER A 12 3.294 -4.967 7.964 1.00 0.00 H new ATOM 0 HA SER A 12 3.449 -6.693 5.762 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.896 -7.839 7.690 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.905 -6.536 8.315 1.00 0.00 H new ATOM 0 HG SER A 12 0.626 -8.366 7.642 1.00 0.00 H new ATOM 153 N LEU A 13 1.231 -6.625 4.417 1.00 0.00 N ATOM 154 CA LEU A 13 0.128 -6.299 3.468 1.00 0.00 C ATOM 155 C LEU A 13 -1.216 -6.644 4.111 1.00 0.00 C ATOM 156 O LEU A 13 -2.170 -5.898 4.020 1.00 0.00 O ATOM 157 CB LEU A 13 0.305 -7.106 2.187 1.00 0.00 C ATOM 158 CG LEU A 13 1.256 -6.353 1.260 1.00 0.00 C ATOM 159 CD1 LEU A 13 2.625 -7.025 1.286 1.00 0.00 C ATOM 160 CD2 LEU A 13 0.699 -6.365 -0.161 1.00 0.00 C ATOM 0 H LEU A 13 1.704 -7.513 4.247 1.00 0.00 H new ATOM 0 HA LEU A 13 0.153 -5.235 3.231 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.704 -8.094 2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.658 -7.256 1.699 1.00 0.00 H new ATOM 0 HG LEU A 13 1.355 -5.321 1.596 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.306 -6.489 0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.019 -7.009 2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.530 -8.057 0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.378 -5.827 -0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.598 -7.395 -0.504 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.278 -5.881 -0.173 1.00 0.00 H new ATOM 172 N TYR A 14 -1.296 -7.773 4.760 1.00 0.00 N ATOM 173 CA TYR A 14 -2.575 -8.175 5.411 1.00 0.00 C ATOM 174 C TYR A 14 -3.038 -7.066 6.360 1.00 0.00 C ATOM 175 O TYR A 14 -4.217 -6.841 6.538 1.00 0.00 O ATOM 176 CB TYR A 14 -2.355 -9.465 6.203 1.00 0.00 C ATOM 177 CG TYR A 14 -2.125 -10.611 5.247 1.00 0.00 C ATOM 178 CD1 TYR A 14 -3.215 -11.309 4.713 1.00 0.00 C ATOM 179 CD2 TYR A 14 -0.820 -10.978 4.895 1.00 0.00 C ATOM 180 CE1 TYR A 14 -3.001 -12.370 3.829 1.00 0.00 C ATOM 181 CE2 TYR A 14 -0.606 -12.040 4.011 1.00 0.00 C ATOM 182 CZ TYR A 14 -1.696 -12.737 3.477 1.00 0.00 C ATOM 183 OH TYR A 14 -1.485 -13.785 2.605 1.00 0.00 O ATOM 0 H TYR A 14 -0.529 -8.436 4.868 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.336 -8.339 4.648 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.498 -9.354 6.867 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.221 -9.670 6.832 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.222 -11.027 4.984 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.021 -10.440 5.307 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.842 -12.907 3.417 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.401 -12.323 3.740 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.522 -13.907 2.467 1.00 0.00 H new ATOM 193 N GLN A 15 -2.117 -6.372 6.972 1.00 0.00 N ATOM 194 CA GLN A 15 -2.494 -5.284 7.906 1.00 0.00 C ATOM 195 C GLN A 15 -3.179 -4.156 7.134 1.00 0.00 C ATOM 196 O GLN A 15 -4.096 -3.523 7.620 1.00 0.00 O ATOM 197 CB GLN A 15 -1.225 -4.757 8.566 1.00 0.00 C ATOM 198 CG GLN A 15 -1.039 -5.437 9.922 1.00 0.00 C ATOM 199 CD GLN A 15 -0.902 -4.375 11.014 1.00 0.00 C ATOM 200 OE1 GLN A 15 0.161 -3.817 11.204 1.00 0.00 O ATOM 201 NE2 GLN A 15 -1.939 -4.069 11.745 1.00 0.00 N ATOM 0 H GLN A 15 -1.113 -6.517 6.861 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.182 -5.661 8.662 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.363 -4.951 7.928 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.290 -3.677 8.694 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.889 -6.085 10.135 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.152 -6.071 9.904 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.831 -4.537 11.586 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.857 -3.362 12.475 1.00 0.00 H new ATOM 210 N LEU A 16 -2.743 -3.900 5.932 1.00 0.00 N ATOM 211 CA LEU A 16 -3.366 -2.816 5.125 1.00 0.00 C ATOM 212 C LEU A 16 -4.749 -3.271 4.641 1.00 0.00 C ATOM 213 O LEU A 16 -5.462 -2.533 3.991 1.00 0.00 O ATOM 214 CB LEU A 16 -2.473 -2.515 3.913 1.00 0.00 C ATOM 215 CG LEU A 16 -1.621 -1.265 4.176 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.105 -1.268 5.617 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.425 -1.259 3.221 1.00 0.00 C ATOM 0 H LEU A 16 -1.980 -4.397 5.473 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.473 -1.918 5.734 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.826 -3.368 3.709 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.090 -2.363 3.027 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.236 -0.379 4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.503 -0.376 5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.950 -1.274 6.306 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.495 -2.156 5.783 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.183 -0.373 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.177 -2.152 3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.782 -1.247 2.191 1.00 0.00 H new ATOM 229 N GLU A 17 -5.129 -4.486 4.942 1.00 0.00 N ATOM 230 CA GLU A 17 -6.460 -4.991 4.489 1.00 0.00 C ATOM 231 C GLU A 17 -7.581 -4.150 5.101 1.00 0.00 C ATOM 232 O GLU A 17 -8.677 -4.086 4.579 1.00 0.00 O ATOM 233 CB GLU A 17 -6.629 -6.446 4.923 1.00 0.00 C ATOM 234 CG GLU A 17 -5.923 -7.362 3.922 1.00 0.00 C ATOM 235 CD GLU A 17 -6.122 -8.823 4.333 1.00 0.00 C ATOM 236 OE1 GLU A 17 -6.884 -9.061 5.255 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.506 -9.679 3.719 1.00 0.00 O ATOM 0 H GLU A 17 -4.575 -5.151 5.482 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.512 -4.920 3.403 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.213 -6.590 5.920 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.688 -6.699 4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.321 -7.198 2.921 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.860 -7.126 3.885 1.00 0.00 H new ATOM 244 N ASN A 18 -7.321 -3.511 6.206 1.00 0.00 N ATOM 245 CA ASN A 18 -8.377 -2.680 6.853 1.00 0.00 C ATOM 246 C ASN A 18 -8.754 -1.510 5.941 1.00 0.00 C ATOM 247 O ASN A 18 -9.835 -0.963 6.031 1.00 0.00 O ATOM 248 CB ASN A 18 -7.845 -2.136 8.174 1.00 0.00 C ATOM 249 CG ASN A 18 -8.372 -2.990 9.329 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.400 -3.626 9.209 1.00 0.00 O ATOM 251 ND2 ASN A 18 -7.707 -3.030 10.451 1.00 0.00 N ATOM 0 H ASN A 18 -6.424 -3.527 6.690 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.260 -3.294 7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.755 -2.144 8.170 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.155 -1.099 8.304 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.050 -3.595 11.227 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.844 -2.496 10.552 1.00 0.00 H new ATOM 258 N TYR A 19 -7.865 -1.114 5.074 1.00 0.00 N ATOM 259 CA TYR A 19 -8.163 0.033 4.165 1.00 0.00 C ATOM 260 C TYR A 19 -9.005 -0.432 2.972 1.00 0.00 C ATOM 261 O TYR A 19 -9.508 0.374 2.215 1.00 0.00 O ATOM 262 CB TYR A 19 -6.848 0.624 3.656 1.00 0.00 C ATOM 263 CG TYR A 19 -6.018 1.092 4.826 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.348 2.280 5.489 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.920 0.335 5.251 1.00 0.00 C ATOM 266 CE1 TYR A 19 -5.578 2.711 6.574 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.151 0.767 6.336 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.479 1.955 6.999 1.00 0.00 C ATOM 269 OH TYR A 19 -3.718 2.380 8.069 1.00 0.00 O ATOM 0 H TYR A 19 -6.943 -1.534 4.954 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.724 0.786 4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.299 -0.124 3.083 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.048 1.457 2.983 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.196 2.863 5.163 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.667 -0.583 4.741 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.832 3.628 7.085 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.303 0.183 6.663 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.995 1.738 8.232 1.00 0.00 H new ATOM 279 N CYS A 20 -9.161 -1.715 2.788 1.00 0.00 N ATOM 280 CA CYS A 20 -9.971 -2.202 1.632 1.00 0.00 C ATOM 281 C CYS A 20 -11.255 -1.374 1.535 1.00 0.00 C ATOM 282 O CYS A 20 -11.631 -0.672 2.452 1.00 0.00 O ATOM 283 CB CYS A 20 -10.285 -3.701 1.814 1.00 0.00 C ATOM 284 SG CYS A 20 -11.843 -4.171 1.005 1.00 0.00 S ATOM 0 H CYS A 20 -8.766 -2.443 3.383 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.411 -2.085 0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.469 -4.295 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.344 -3.933 2.877 1.00 0.00 H new ATOM 289 N ASN A 21 -11.920 -1.457 0.422 1.00 0.00 N ATOM 290 CA ASN A 21 -13.181 -0.685 0.235 1.00 0.00 C ATOM 291 C ASN A 21 -14.247 -1.206 1.201 1.00 0.00 C ATOM 292 O ASN A 21 -13.960 -2.153 1.914 1.00 0.00 O ATOM 293 CB ASN A 21 -13.670 -0.852 -1.205 1.00 0.00 C ATOM 294 CG ASN A 21 -13.030 0.216 -2.090 1.00 0.00 C ATOM 295 OD1 ASN A 21 -11.886 0.580 -1.899 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.731 0.735 -3.055 1.00 0.00 N ATOM 0 H ASN A 21 -11.644 -2.031 -0.375 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.995 0.370 0.436 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.414 -1.845 -1.574 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.756 -0.768 -1.243 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.321 1.451 -3.655 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.691 0.426 -3.211 1.00 0.00 H new ATOM 368 N HIS B 5 10.061 -2.637 1.210 1.00 0.00 N ATOM 369 CA HIS B 5 10.028 -1.358 1.972 1.00 0.00 C ATOM 370 C HIS B 5 9.106 -0.361 1.264 1.00 0.00 C ATOM 371 O HIS B 5 8.996 -0.352 0.054 1.00 0.00 O ATOM 372 CB HIS B 5 11.441 -0.777 2.053 1.00 0.00 C ATOM 373 CG HIS B 5 12.310 -1.691 2.874 1.00 0.00 C ATOM 374 ND1 HIS B 5 13.442 -2.297 2.354 1.00 0.00 N ATOM 375 CD2 HIS B 5 12.225 -2.111 4.179 1.00 0.00 C ATOM 376 CE1 HIS B 5 13.988 -3.044 3.331 1.00 0.00 C ATOM 377 NE2 HIS B 5 13.286 -2.965 4.465 1.00 0.00 N ATOM 0 HA HIS B 5 9.653 -1.546 2.978 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.857 -0.663 1.052 1.00 0.00 H new ATOM 0 HB3 HIS B 5 11.413 0.216 2.501 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.453 -1.823 4.877 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.884 -3.635 3.213 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.485 -3.431 5.350 1.00 0.00 H new ATOM 385 N LEU B 6 8.443 0.476 2.013 1.00 0.00 N ATOM 386 CA LEU B 6 7.523 1.474 1.394 1.00 0.00 C ATOM 387 C LEU B 6 8.086 2.880 1.605 1.00 0.00 C ATOM 388 O LEU B 6 8.009 3.436 2.683 1.00 0.00 O ATOM 389 CB LEU B 6 6.144 1.368 2.053 1.00 0.00 C ATOM 390 CG LEU B 6 5.886 -0.086 2.456 1.00 0.00 C ATOM 391 CD1 LEU B 6 4.502 -0.208 3.093 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.956 -0.974 1.212 1.00 0.00 C ATOM 0 H LEU B 6 8.498 0.513 3.031 1.00 0.00 H new ATOM 0 HA LEU B 6 7.431 1.277 0.326 1.00 0.00 H new ATOM 0 HB2 LEU B 6 6.097 2.014 2.930 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.372 1.709 1.364 1.00 0.00 H new ATOM 0 HG LEU B 6 6.641 -0.402 3.176 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.323 -1.245 3.378 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.452 0.426 3.978 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.743 0.108 2.377 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.773 -2.011 1.494 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.201 -0.655 0.494 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.944 -0.890 0.760 1.00 0.00 H new ATOM 404 N CYS B 7 8.661 3.459 0.585 1.00 0.00 N ATOM 405 CA CYS B 7 9.236 4.824 0.729 1.00 0.00 C ATOM 406 C CYS B 7 8.999 5.625 -0.556 1.00 0.00 C ATOM 407 O CYS B 7 9.748 6.524 -0.882 1.00 0.00 O ATOM 408 CB CYS B 7 10.738 4.710 0.986 1.00 0.00 C ATOM 409 SG CYS B 7 11.177 5.664 2.459 1.00 0.00 S ATOM 0 H CYS B 7 8.756 3.044 -0.342 1.00 0.00 H new ATOM 0 HA CYS B 7 8.755 5.334 1.563 1.00 0.00 H new ATOM 0 HB2 CYS B 7 11.015 3.665 1.122 1.00 0.00 H new ATOM 0 HB3 CYS B 7 11.294 5.078 0.123 1.00 0.00 H new ATOM 414 N GLY B 8 7.965 5.308 -1.289 1.00 0.00 N ATOM 415 CA GLY B 8 7.692 6.059 -2.549 1.00 0.00 C ATOM 416 C GLY B 8 6.996 5.144 -3.560 1.00 0.00 C ATOM 417 O GLY B 8 7.572 4.195 -4.052 1.00 0.00 O ATOM 0 H GLY B 8 7.301 4.565 -1.071 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.065 6.925 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.625 6.435 -2.968 1.00 0.00 H new ATOM 421 N SER B 9 5.760 5.424 -3.874 1.00 0.00 N ATOM 422 CA SER B 9 5.027 4.573 -4.854 1.00 0.00 C ATOM 423 C SER B 9 5.154 3.100 -4.457 1.00 0.00 C ATOM 424 O SER B 9 4.977 2.213 -5.269 1.00 0.00 O ATOM 425 CB SER B 9 5.620 4.775 -6.250 1.00 0.00 C ATOM 426 OG SER B 9 4.945 3.927 -7.171 1.00 0.00 O ATOM 0 H SER B 9 5.226 6.206 -3.494 1.00 0.00 H new ATOM 0 HA SER B 9 3.975 4.857 -4.859 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.518 5.817 -6.554 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.686 4.548 -6.242 1.00 0.00 H new ATOM 0 HG SER B 9 4.707 3.086 -6.728 1.00 0.00 H new ATOM 432 N GLU B 10 5.459 2.829 -3.217 1.00 0.00 N ATOM 433 CA GLU B 10 5.595 1.413 -2.777 1.00 0.00 C ATOM 434 C GLU B 10 4.499 1.086 -1.760 1.00 0.00 C ATOM 435 O GLU B 10 4.399 -0.026 -1.279 1.00 0.00 O ATOM 436 CB GLU B 10 6.966 1.217 -2.130 1.00 0.00 C ATOM 437 CG GLU B 10 8.045 1.233 -3.214 1.00 0.00 C ATOM 438 CD GLU B 10 9.376 0.766 -2.620 1.00 0.00 C ATOM 439 OE1 GLU B 10 10.028 1.570 -1.974 1.00 0.00 O ATOM 440 OE2 GLU B 10 9.721 -0.386 -2.823 1.00 0.00 O ATOM 0 H GLU B 10 5.620 3.527 -2.491 1.00 0.00 H new ATOM 0 HA GLU B 10 5.498 0.751 -3.638 1.00 0.00 H new ATOM 0 HB2 GLU B 10 7.154 2.007 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.993 0.272 -1.588 1.00 0.00 H new ATOM 0 HG2 GLU B 10 7.755 0.583 -4.039 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.150 2.238 -3.622 1.00 0.00 H new ATOM 447 N LEU B 11 3.677 2.043 -1.425 1.00 0.00 N ATOM 448 CA LEU B 11 2.595 1.780 -0.439 1.00 0.00 C ATOM 449 C LEU B 11 1.309 1.411 -1.182 1.00 0.00 C ATOM 450 O LEU B 11 0.612 0.488 -0.812 1.00 0.00 O ATOM 451 CB LEU B 11 2.363 3.036 0.398 1.00 0.00 C ATOM 452 CG LEU B 11 1.690 2.658 1.720 1.00 0.00 C ATOM 453 CD1 LEU B 11 0.423 1.844 1.444 1.00 0.00 C ATOM 454 CD2 LEU B 11 2.655 1.823 2.562 1.00 0.00 C ATOM 0 H LEU B 11 3.709 2.994 -1.792 1.00 0.00 H new ATOM 0 HA LEU B 11 2.883 0.956 0.214 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.312 3.536 0.592 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.738 3.740 -0.151 1.00 0.00 H new ATOM 0 HG LEU B 11 1.424 3.567 2.259 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.051 1.578 2.389 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.268 2.438 0.845 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.685 0.936 0.901 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.177 1.553 3.504 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.922 0.917 2.018 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.555 2.403 2.765 1.00 0.00 H new ATOM 466 N VAL B 12 0.991 2.119 -2.233 1.00 0.00 N ATOM 467 CA VAL B 12 -0.246 1.791 -2.992 1.00 0.00 C ATOM 468 C VAL B 12 -0.177 0.320 -3.403 1.00 0.00 C ATOM 469 O VAL B 12 -1.147 -0.407 -3.326 1.00 0.00 O ATOM 470 CB VAL B 12 -0.356 2.722 -4.219 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.142 1.953 -5.530 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.745 3.363 -4.236 1.00 0.00 C ATOM 0 H VAL B 12 1.531 2.905 -2.595 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.135 1.944 -2.381 1.00 0.00 H new ATOM 0 HB VAL B 12 0.420 3.484 -4.140 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.226 2.639 -6.372 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.850 1.500 -5.529 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.897 1.172 -5.621 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.831 4.022 -5.100 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.505 2.584 -4.297 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.890 3.940 -3.323 1.00 0.00 H new ATOM 482 N GLU B 13 0.975 -0.126 -3.822 1.00 0.00 N ATOM 483 CA GLU B 13 1.118 -1.552 -4.216 1.00 0.00 C ATOM 484 C GLU B 13 0.716 -2.418 -3.026 1.00 0.00 C ATOM 485 O GLU B 13 -0.002 -3.389 -3.160 1.00 0.00 O ATOM 486 CB GLU B 13 2.574 -1.840 -4.586 1.00 0.00 C ATOM 487 CG GLU B 13 2.680 -3.241 -5.187 1.00 0.00 C ATOM 488 CD GLU B 13 3.624 -4.094 -4.337 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.823 -3.892 -4.435 1.00 0.00 O ATOM 490 OE2 GLU B 13 3.132 -4.935 -3.604 1.00 0.00 O ATOM 0 H GLU B 13 1.822 0.436 -3.908 1.00 0.00 H new ATOM 0 HA GLU B 13 0.484 -1.770 -5.076 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.932 -1.098 -5.300 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.207 -1.763 -3.702 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.694 -3.705 -5.230 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.050 -3.182 -6.211 1.00 0.00 H new ATOM 497 N ALA B 14 1.166 -2.058 -1.855 1.00 0.00 N ATOM 498 CA ALA B 14 0.805 -2.841 -0.644 1.00 0.00 C ATOM 499 C ALA B 14 -0.714 -2.833 -0.485 1.00 0.00 C ATOM 500 O ALA B 14 -1.310 -3.788 -0.029 1.00 0.00 O ATOM 501 CB ALA B 14 1.452 -2.208 0.590 1.00 0.00 C ATOM 0 H ALA B 14 1.769 -1.253 -1.687 1.00 0.00 H new ATOM 0 HA ALA B 14 1.162 -3.866 -0.748 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.186 -2.784 1.476 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.536 -2.205 0.471 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.096 -1.184 0.702 1.00 0.00 H new ATOM 507 N LEU B 15 -1.347 -1.755 -0.862 1.00 0.00 N ATOM 508 CA LEU B 15 -2.827 -1.675 -0.739 1.00 0.00 C ATOM 509 C LEU B 15 -3.477 -2.524 -1.834 1.00 0.00 C ATOM 510 O LEU B 15 -4.606 -2.955 -1.710 1.00 0.00 O ATOM 511 CB LEU B 15 -3.268 -0.219 -0.882 1.00 0.00 C ATOM 512 CG LEU B 15 -3.003 0.514 0.430 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.755 1.996 0.149 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.221 0.364 1.343 1.00 0.00 C ATOM 0 H LEU B 15 -0.900 -0.925 -1.251 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.135 -2.052 0.236 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.725 0.260 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.328 -0.170 -1.133 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.125 0.089 0.916 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.566 2.518 1.087 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.890 2.102 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.632 2.426 -0.335 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.038 0.886 2.282 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.097 0.792 0.855 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.398 -0.693 1.543 1.00 0.00 H new ATOM 526 N GLU B 16 -2.773 -2.772 -2.904 1.00 0.00 N ATOM 527 CA GLU B 16 -3.353 -3.599 -4.000 1.00 0.00 C ATOM 528 C GLU B 16 -3.690 -4.990 -3.460 1.00 0.00 C ATOM 529 O GLU B 16 -4.659 -5.604 -3.858 1.00 0.00 O ATOM 530 CB GLU B 16 -2.341 -3.729 -5.137 1.00 0.00 C ATOM 531 CG GLU B 16 -2.469 -2.531 -6.078 1.00 0.00 C ATOM 532 CD GLU B 16 -2.312 -3.001 -7.524 1.00 0.00 C ATOM 533 OE1 GLU B 16 -1.496 -3.879 -7.756 1.00 0.00 O ATOM 534 OE2 GLU B 16 -3.009 -2.477 -8.378 1.00 0.00 O ATOM 0 H GLU B 16 -1.823 -2.439 -3.067 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.258 -3.121 -4.375 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.330 -3.780 -4.733 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.513 -4.655 -5.686 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.438 -2.051 -5.943 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.709 -1.786 -5.842 1.00 0.00 H new ATOM 541 N LEU B 17 -2.894 -5.491 -2.555 1.00 0.00 N ATOM 542 CA LEU B 17 -3.163 -6.842 -1.986 1.00 0.00 C ATOM 543 C LEU B 17 -4.339 -6.753 -1.010 1.00 0.00 C ATOM 544 O LEU B 17 -4.993 -7.734 -0.717 1.00 0.00 O ATOM 545 CB LEU B 17 -1.916 -7.333 -1.244 1.00 0.00 C ATOM 546 CG LEU B 17 -2.081 -8.808 -0.870 1.00 0.00 C ATOM 547 CD1 LEU B 17 -0.714 -9.408 -0.535 1.00 0.00 C ATOM 548 CD2 LEU B 17 -2.995 -8.925 0.353 1.00 0.00 C ATOM 0 H LEU B 17 -2.067 -5.022 -2.185 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.408 -7.539 -2.787 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.034 -7.204 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.758 -6.736 -0.346 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.520 -9.346 -1.710 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.833 -10.458 -0.269 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.058 -9.325 -1.402 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.276 -8.868 0.305 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -3.113 -9.975 0.620 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.553 -8.385 1.190 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -3.971 -8.498 0.120 1.00 0.00 H new ATOM 560 N VAL B 18 -4.609 -5.582 -0.504 1.00 0.00 N ATOM 561 CA VAL B 18 -5.735 -5.424 0.456 1.00 0.00 C ATOM 562 C VAL B 18 -7.022 -5.988 -0.151 1.00 0.00 C ATOM 563 O VAL B 18 -7.434 -7.086 0.164 1.00 0.00 O ATOM 564 CB VAL B 18 -5.917 -3.939 0.779 1.00 0.00 C ATOM 565 CG1 VAL B 18 -7.226 -3.736 1.542 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.745 -3.476 1.642 1.00 0.00 C ATOM 0 H VAL B 18 -4.096 -4.726 -0.715 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.511 -5.971 1.372 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.949 -3.361 -0.144 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.353 -2.678 1.771 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -8.061 -4.078 0.930 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -7.199 -4.307 2.470 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.863 -2.419 1.879 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.722 -4.055 2.565 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.812 -3.624 1.098 1.00 0.00 H new ATOM 576 N CYS B 19 -7.658 -5.253 -1.019 1.00 0.00 N ATOM 577 CA CYS B 19 -8.910 -5.760 -1.640 1.00 0.00 C ATOM 578 C CYS B 19 -8.685 -5.927 -3.143 1.00 0.00 C ATOM 579 O CYS B 19 -9.176 -6.855 -3.752 1.00 0.00 O ATOM 580 CB CYS B 19 -10.052 -4.771 -1.380 1.00 0.00 C ATOM 581 SG CYS B 19 -11.310 -5.574 -0.352 1.00 0.00 S ATOM 0 H CYS B 19 -7.365 -4.325 -1.324 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.178 -6.723 -1.205 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.671 -3.880 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -10.489 -4.445 -2.324 1.00 0.00 H new ATOM 586 N GLY B 20 -7.924 -5.046 -3.739 1.00 0.00 N ATOM 587 CA GLY B 20 -7.640 -5.158 -5.200 1.00 0.00 C ATOM 588 C GLY B 20 -8.913 -4.912 -6.013 1.00 0.00 C ATOM 589 O GLY B 20 -9.151 -3.824 -6.498 1.00 0.00 O ATOM 0 H GLY B 20 -7.486 -4.251 -3.274 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.875 -4.436 -5.484 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.243 -6.148 -5.425 1.00 0.00 H new ATOM 593 N GLU B 21 -9.727 -5.918 -6.176 1.00 0.00 N ATOM 594 CA GLU B 21 -10.978 -5.746 -6.968 1.00 0.00 C ATOM 595 C GLU B 21 -11.838 -4.656 -6.332 1.00 0.00 C ATOM 596 O GLU B 21 -12.114 -3.638 -6.936 1.00 0.00 O ATOM 597 CB GLU B 21 -11.756 -7.065 -6.986 1.00 0.00 C ATOM 598 CG GLU B 21 -13.022 -6.900 -7.829 1.00 0.00 C ATOM 599 CD GLU B 21 -14.211 -6.604 -6.913 1.00 0.00 C ATOM 600 OE1 GLU B 21 -14.534 -7.455 -6.101 1.00 0.00 O ATOM 601 OE2 GLU B 21 -14.779 -5.531 -7.038 1.00 0.00 O ATOM 0 H GLU B 21 -9.580 -6.853 -5.795 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.725 -5.459 -7.989 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.134 -7.861 -7.397 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.019 -7.358 -5.970 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.891 -6.089 -8.546 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.209 -7.807 -8.404 1.00 0.00 H new ATOM 608 N ARG B 22 -12.264 -4.855 -5.116 1.00 0.00 N ATOM 609 CA ARG B 22 -13.103 -3.822 -4.448 1.00 0.00 C ATOM 610 C ARG B 22 -12.319 -2.511 -4.371 1.00 0.00 C ATOM 611 O ARG B 22 -12.886 -1.441 -4.269 1.00 0.00 O ATOM 612 CB ARG B 22 -13.453 -4.286 -3.034 1.00 0.00 C ATOM 613 CG ARG B 22 -14.925 -3.988 -2.745 1.00 0.00 C ATOM 614 CD ARG B 22 -15.295 -4.588 -1.391 1.00 0.00 C ATOM 615 NE ARG B 22 -15.767 -5.994 -1.582 1.00 0.00 N ATOM 616 CZ ARG B 22 -16.739 -6.277 -2.407 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.433 -5.322 -2.966 1.00 0.00 N ATOM 618 NH2 ARG B 22 -17.049 -7.524 -2.640 1.00 0.00 N ATOM 0 H ARG B 22 -12.068 -5.686 -4.557 1.00 0.00 H new ATOM 0 HA ARG B 22 -14.020 -3.670 -5.018 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -13.261 -5.354 -2.933 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -12.819 -3.778 -2.307 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.098 -2.912 -2.740 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -15.555 -4.408 -3.528 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -14.432 -4.570 -0.725 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -16.075 -3.992 -0.918 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.321 -6.747 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.217 -4.347 -2.759 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -18.191 -5.552 -3.609 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -16.533 -8.273 -2.178 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -17.808 -7.749 -3.284 1.00 0.00 H new ATOM 632 N GLY B 23 -11.017 -2.588 -4.415 1.00 0.00 N ATOM 633 CA GLY B 23 -10.193 -1.349 -4.339 1.00 0.00 C ATOM 634 C GLY B 23 -10.046 -0.934 -2.875 1.00 0.00 C ATOM 635 O GLY B 23 -10.431 -1.655 -1.978 1.00 0.00 O ATOM 0 H GLY B 23 -10.488 -3.456 -4.500 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.212 -1.522 -4.781 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.663 -0.549 -4.911 1.00 0.00 H new ATOM 639 N PHE B 24 -9.497 0.220 -2.624 1.00 0.00 N ATOM 640 CA PHE B 24 -9.337 0.673 -1.213 1.00 0.00 C ATOM 641 C PHE B 24 -9.555 2.182 -1.132 1.00 0.00 C ATOM 642 O PHE B 24 -9.721 2.852 -2.132 1.00 0.00 O ATOM 643 CB PHE B 24 -7.928 0.339 -0.708 1.00 0.00 C ATOM 644 CG PHE B 24 -6.954 0.345 -1.863 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.944 -0.713 -2.780 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.056 1.409 -2.014 1.00 0.00 C ATOM 647 CE1 PHE B 24 -6.040 -0.707 -3.846 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.152 1.415 -3.081 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.142 0.358 -3.998 1.00 0.00 C ATOM 0 H PHE B 24 -9.152 0.869 -3.332 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.072 0.160 -0.593 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.619 1.066 0.043 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.927 -0.638 -0.225 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.635 -1.534 -2.664 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.062 2.225 -1.306 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.034 -1.524 -4.553 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.461 2.237 -3.197 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.443 0.363 -4.822 1.00 0.00 H new ATOM 659 N PHE B 25 -9.547 2.724 0.053 1.00 0.00 N ATOM 660 CA PHE B 25 -9.745 4.192 0.204 1.00 0.00 C ATOM 661 C PHE B 25 -8.411 4.839 0.566 1.00 0.00 C ATOM 662 O PHE B 25 -8.233 5.356 1.651 1.00 0.00 O ATOM 663 CB PHE B 25 -10.762 4.462 1.312 1.00 0.00 C ATOM 664 CG PHE B 25 -12.150 4.176 0.794 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.872 5.180 0.139 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.712 2.907 0.964 1.00 0.00 C ATOM 667 CE1 PHE B 25 -14.158 4.915 -0.346 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.998 2.640 0.479 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.721 3.644 -0.175 1.00 0.00 C ATOM 0 H PHE B 25 -9.412 2.213 0.925 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.116 4.611 -0.731 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.548 3.836 2.178 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.691 5.498 1.642 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.437 6.160 0.008 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.154 2.133 1.469 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.715 5.690 -0.851 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -14.432 1.660 0.610 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.714 3.439 -0.548 1.00 0.00 H new ATOM 679 N TYR B 26 -7.467 4.805 -0.333 1.00 0.00 N ATOM 680 CA TYR B 26 -6.139 5.409 -0.039 1.00 0.00 C ATOM 681 C TYR B 26 -6.321 6.834 0.486 1.00 0.00 C ATOM 682 O TYR B 26 -6.824 7.702 -0.200 1.00 0.00 O ATOM 683 CB TYR B 26 -5.294 5.434 -1.312 1.00 0.00 C ATOM 684 CG TYR B 26 -3.839 5.396 -0.931 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.307 6.403 -0.121 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.023 4.351 -1.375 1.00 0.00 C ATOM 687 CE1 TYR B 26 -1.959 6.369 0.245 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.675 4.314 -1.012 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.141 5.323 -0.201 1.00 0.00 C ATOM 690 OH TYR B 26 0.191 5.284 0.155 1.00 0.00 O ATOM 0 H TYR B 26 -7.558 4.385 -1.258 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.633 4.811 0.719 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.540 4.582 -1.945 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.509 6.333 -1.890 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.939 7.209 0.223 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.435 3.572 -1.999 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.548 7.148 0.871 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.045 3.508 -1.357 1.00 0.00 H new ATOM 0 HH TYR B 26 0.738 5.620 -0.586 1.00 0.00 H new