USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 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= -0.262 K(o=-0.26,f=-0.96) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 92:sc= 0.832 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0711 X(o=-0.071,f=-0.46) USER MOD Single : A 18 ASN : amide:sc= 0.0802 X(o=0.08,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -8.03! C(o=-8!,f=-14!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.117 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.240 2.827 0.443 1.00 0.00 N ATOM 11 CA ILE A 2 -3.973 2.511 -0.273 1.00 0.00 C ATOM 12 C ILE A 2 -4.004 3.175 -1.650 1.00 0.00 C ATOM 13 O ILE A 2 -2.980 3.472 -2.232 1.00 0.00 O ATOM 14 CB ILE A 2 -3.844 0.987 -0.422 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.915 0.636 -1.593 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.225 0.386 -0.682 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.615 1.437 -1.488 1.00 0.00 C ATOM 0 HA ILE A 2 -3.118 2.886 0.289 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.423 0.580 0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.696 -0.432 -1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.411 0.854 -2.539 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.137 -0.695 -0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.885 0.616 0.154 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.639 0.808 -1.598 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.962 1.182 -2.323 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.841 2.503 -1.517 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.115 1.198 -0.550 1.00 0.00 H new ATOM 29 N VAL A 3 -5.172 3.407 -2.179 1.00 0.00 N ATOM 30 CA VAL A 3 -5.261 4.043 -3.518 1.00 0.00 C ATOM 31 C VAL A 3 -4.901 5.526 -3.418 1.00 0.00 C ATOM 32 O VAL A 3 -4.073 6.023 -4.155 1.00 0.00 O ATOM 33 CB VAL A 3 -6.677 3.894 -4.068 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.677 4.547 -3.118 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.757 4.570 -5.435 1.00 0.00 C ATOM 0 H VAL A 3 -6.066 3.184 -1.742 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.559 3.551 -4.191 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.918 2.835 -4.164 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.685 4.436 -3.518 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.619 4.066 -2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.442 5.606 -3.015 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.766 4.467 -5.833 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.513 5.628 -5.333 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.048 4.099 -6.116 1.00 0.00 H new ATOM 45 N GLU A 4 -5.515 6.237 -2.516 1.00 0.00 N ATOM 46 CA GLU A 4 -5.203 7.687 -2.378 1.00 0.00 C ATOM 47 C GLU A 4 -3.940 7.854 -1.539 1.00 0.00 C ATOM 48 O GLU A 4 -3.023 8.555 -1.915 1.00 0.00 O ATOM 49 CB GLU A 4 -6.371 8.401 -1.696 1.00 0.00 C ATOM 50 CG GLU A 4 -7.622 8.287 -2.570 1.00 0.00 C ATOM 51 CD GLU A 4 -8.177 9.684 -2.852 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.382 10.602 -2.980 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.387 9.813 -2.937 1.00 0.00 O ATOM 0 H GLU A 4 -6.218 5.879 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.044 8.121 -3.365 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.558 7.961 -0.717 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.124 9.450 -1.532 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.380 7.785 -3.506 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.375 7.680 -2.068 1.00 0.00 H new ATOM 60 N GLN A 5 -3.876 7.212 -0.407 1.00 0.00 N ATOM 61 CA GLN A 5 -2.660 7.339 0.440 1.00 0.00 C ATOM 62 C GLN A 5 -1.423 7.192 -0.446 1.00 0.00 C ATOM 63 O GLN A 5 -0.360 7.692 -0.133 1.00 0.00 O ATOM 64 CB GLN A 5 -2.658 6.242 1.506 1.00 0.00 C ATOM 65 CG GLN A 5 -3.964 6.301 2.301 1.00 0.00 C ATOM 66 CD GLN A 5 -3.651 6.441 3.791 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.705 7.108 4.164 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.410 5.839 4.664 1.00 0.00 N ATOM 0 H GLN A 5 -4.609 6.608 -0.034 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.652 8.313 0.930 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.549 5.264 1.037 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.807 6.371 2.174 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.568 7.144 1.965 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.550 5.399 2.125 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.203 5.280 4.350 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.210 5.927 5.660 1.00 0.00 H new ATOM 77 N CYS A 6 -1.551 6.510 -1.554 1.00 0.00 N ATOM 78 CA CYS A 6 -0.381 6.335 -2.457 1.00 0.00 C ATOM 79 C CYS A 6 -0.535 7.226 -3.694 1.00 0.00 C ATOM 80 O CYS A 6 0.434 7.720 -4.229 1.00 0.00 O ATOM 81 CB CYS A 6 -0.284 4.872 -2.891 1.00 0.00 C ATOM 82 SG CYS A 6 0.696 3.950 -1.680 1.00 0.00 S ATOM 0 H CYS A 6 -2.414 6.068 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 6 0.526 6.619 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.281 4.439 -2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.177 4.803 -3.876 1.00 0.00 H new ATOM 87 N CYS A 7 -1.739 7.440 -4.157 1.00 0.00 N ATOM 88 CA CYS A 7 -1.921 8.301 -5.363 1.00 0.00 C ATOM 89 C CYS A 7 -2.017 9.765 -4.932 1.00 0.00 C ATOM 90 O CYS A 7 -1.587 10.659 -5.634 1.00 0.00 O ATOM 91 CB CYS A 7 -3.200 7.894 -6.097 1.00 0.00 C ATOM 92 SG CYS A 7 -3.210 8.629 -7.753 1.00 0.00 S ATOM 0 H CYS A 7 -2.597 7.060 -3.757 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.069 8.175 -6.032 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.260 6.808 -6.170 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.074 8.225 -5.536 1.00 0.00 H new ATOM 97 N THR A 8 -2.574 10.019 -3.781 1.00 0.00 N ATOM 98 CA THR A 8 -2.694 11.423 -3.302 1.00 0.00 C ATOM 99 C THR A 8 -1.460 11.781 -2.470 1.00 0.00 C ATOM 100 O THR A 8 -1.175 12.936 -2.225 1.00 0.00 O ATOM 101 CB THR A 8 -3.955 11.564 -2.446 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.251 12.942 -2.262 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.732 10.904 -1.085 1.00 0.00 C ATOM 0 H THR A 8 -2.952 9.312 -3.150 1.00 0.00 H new ATOM 0 HA THR A 8 -2.763 12.098 -4.155 1.00 0.00 H new ATOM 0 HB THR A 8 -4.789 11.076 -2.950 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.059 13.033 -1.715 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.632 11.007 -0.479 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.508 9.847 -1.226 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.897 11.388 -0.579 1.00 0.00 H new ATOM 111 N SER A 9 -0.728 10.792 -2.034 1.00 0.00 N ATOM 112 CA SER A 9 0.489 11.063 -1.218 1.00 0.00 C ATOM 113 C SER A 9 1.566 10.030 -1.557 1.00 0.00 C ATOM 114 O SER A 9 1.322 9.080 -2.274 1.00 0.00 O ATOM 115 CB SER A 9 0.137 10.963 0.267 1.00 0.00 C ATOM 116 OG SER A 9 -0.985 10.106 0.427 1.00 0.00 O ATOM 0 H SER A 9 -0.921 9.806 -2.208 1.00 0.00 H new ATOM 0 HA SER A 9 0.861 12.064 -1.437 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.987 10.577 0.829 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.086 11.952 0.667 1.00 0.00 H new ATOM 0 HG SER A 9 -0.677 9.187 0.572 1.00 0.00 H new ATOM 122 N ILE A 10 2.756 10.206 -1.052 1.00 0.00 N ATOM 123 CA ILE A 10 3.844 9.233 -1.352 1.00 0.00 C ATOM 124 C ILE A 10 3.762 8.056 -0.376 1.00 0.00 C ATOM 125 O ILE A 10 3.194 8.162 0.692 1.00 0.00 O ATOM 126 CB ILE A 10 5.201 9.923 -1.209 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.404 10.890 -2.378 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.314 8.873 -1.218 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.526 12.319 -1.845 1.00 0.00 C ATOM 0 H ILE A 10 3.022 10.981 -0.445 1.00 0.00 H new ATOM 0 HA ILE A 10 3.730 8.866 -2.372 1.00 0.00 H new ATOM 0 HB ILE A 10 5.231 10.474 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.302 10.621 -2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.566 10.820 -3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.281 9.366 -1.116 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.170 8.183 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.286 8.321 -2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.671 13.007 -2.678 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.616 12.586 -1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.379 12.384 -1.169 1.00 0.00 H new ATOM 141 N CYS A 11 4.325 6.933 -0.735 1.00 0.00 N ATOM 142 CA CYS A 11 4.279 5.752 0.174 1.00 0.00 C ATOM 143 C CYS A 11 5.382 4.763 -0.211 1.00 0.00 C ATOM 144 O CYS A 11 5.792 4.687 -1.351 1.00 0.00 O ATOM 145 CB CYS A 11 2.914 5.067 0.050 1.00 0.00 C ATOM 146 SG CYS A 11 2.497 4.864 -1.700 1.00 0.00 S ATOM 0 H CYS A 11 4.814 6.783 -1.617 1.00 0.00 H new ATOM 0 HA CYS A 11 4.431 6.081 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.936 4.096 0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.150 5.662 0.550 1.00 0.00 H new ATOM 151 N SER A 12 5.864 4.002 0.735 1.00 0.00 N ATOM 152 CA SER A 12 6.935 3.015 0.431 1.00 0.00 C ATOM 153 C SER A 12 6.369 1.602 0.549 1.00 0.00 C ATOM 154 O SER A 12 5.396 1.372 1.240 1.00 0.00 O ATOM 155 CB SER A 12 8.087 3.189 1.424 1.00 0.00 C ATOM 156 OG SER A 12 9.305 3.343 0.706 1.00 0.00 O ATOM 0 H SER A 12 5.559 4.023 1.708 1.00 0.00 H new ATOM 0 HA SER A 12 7.303 3.177 -0.582 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.910 4.060 2.055 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.147 2.324 2.084 1.00 0.00 H new ATOM 0 HG SER A 12 10.045 3.456 1.338 1.00 0.00 H new ATOM 162 N LEU A 13 6.967 0.651 -0.119 1.00 0.00 N ATOM 163 CA LEU A 13 6.454 -0.744 -0.036 1.00 0.00 C ATOM 164 C LEU A 13 6.147 -1.069 1.426 1.00 0.00 C ATOM 165 O LEU A 13 5.303 -1.888 1.729 1.00 0.00 O ATOM 166 CB LEU A 13 7.502 -1.729 -0.566 1.00 0.00 C ATOM 167 CG LEU A 13 8.245 -1.113 -1.752 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.589 -0.559 -1.277 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.486 -2.188 -2.815 1.00 0.00 C ATOM 0 H LEU A 13 7.784 0.781 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 13 5.552 -0.833 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.208 -1.982 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.019 -2.657 -0.871 1.00 0.00 H new ATOM 0 HG LEU A 13 7.648 -0.307 -2.177 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.120 -0.119 -2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.420 0.204 -0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.186 -1.366 -0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.016 -1.751 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.085 -2.993 -2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.529 -2.587 -3.153 1.00 0.00 H new ATOM 181 N TYR A 14 6.828 -0.424 2.335 1.00 0.00 N ATOM 182 CA TYR A 14 6.578 -0.684 3.777 1.00 0.00 C ATOM 183 C TYR A 14 5.082 -0.553 4.055 1.00 0.00 C ATOM 184 O TYR A 14 4.441 -1.476 4.516 1.00 0.00 O ATOM 185 CB TYR A 14 7.345 0.335 4.624 1.00 0.00 C ATOM 186 CG TYR A 14 8.803 -0.125 4.771 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.521 -0.595 3.649 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.444 -0.089 6.027 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.851 -1.016 3.788 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.773 -0.511 6.154 1.00 0.00 C ATOM 191 CZ TYR A 14 11.475 -0.973 5.037 1.00 0.00 C ATOM 192 OH TYR A 14 12.784 -1.388 5.167 1.00 0.00 O ATOM 0 H TYR A 14 7.547 0.272 2.138 1.00 0.00 H new ATOM 0 HA TYR A 14 6.915 -1.689 4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.307 1.318 4.155 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.881 0.432 5.606 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.044 -0.630 2.681 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.907 0.266 6.895 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.395 -1.375 2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.258 -0.479 7.119 1.00 0.00 H new ATOM 0 HH TYR A 14 13.066 -1.293 6.101 1.00 0.00 H new ATOM 202 N GLN A 15 4.519 0.589 3.772 1.00 0.00 N ATOM 203 CA GLN A 15 3.064 0.781 4.013 1.00 0.00 C ATOM 204 C GLN A 15 2.277 -0.161 3.101 1.00 0.00 C ATOM 205 O GLN A 15 1.203 -0.617 3.439 1.00 0.00 O ATOM 206 CB GLN A 15 2.680 2.230 3.705 1.00 0.00 C ATOM 207 CG GLN A 15 3.600 3.179 4.476 1.00 0.00 C ATOM 208 CD GLN A 15 2.879 3.684 5.728 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.754 4.138 5.654 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.484 3.625 6.883 1.00 0.00 N ATOM 0 H GLN A 15 5.005 1.397 3.384 1.00 0.00 H new ATOM 0 HA GLN A 15 2.833 0.562 5.055 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.761 2.419 2.634 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.641 2.409 3.983 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.519 2.664 4.756 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.885 4.020 3.844 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.428 3.244 6.945 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.013 3.960 7.723 1.00 0.00 H new ATOM 219 N LEU A 16 2.806 -0.461 1.943 1.00 0.00 N ATOM 220 CA LEU A 16 2.087 -1.377 1.015 1.00 0.00 C ATOM 221 C LEU A 16 2.124 -2.791 1.576 1.00 0.00 C ATOM 222 O LEU A 16 1.172 -3.539 1.465 1.00 0.00 O ATOM 223 CB LEU A 16 2.754 -1.348 -0.363 1.00 0.00 C ATOM 224 CG LEU A 16 3.084 0.094 -0.767 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.058 0.217 -2.292 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.063 1.070 -0.165 1.00 0.00 C ATOM 0 H LEU A 16 3.702 -0.112 1.603 1.00 0.00 H new ATOM 0 HA LEU A 16 1.051 -1.053 0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.666 -1.945 -0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.093 -1.798 -1.104 1.00 0.00 H new ATOM 0 HG LEU A 16 4.076 0.342 -0.390 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.293 1.242 -2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.796 -0.458 -2.724 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.066 -0.045 -2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.314 2.088 -0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.065 0.821 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.084 0.994 0.922 1.00 0.00 H new ATOM 238 N GLU A 17 3.204 -3.159 2.192 1.00 0.00 N ATOM 239 CA GLU A 17 3.282 -4.522 2.777 1.00 0.00 C ATOM 240 C GLU A 17 2.071 -4.711 3.683 1.00 0.00 C ATOM 241 O GLU A 17 1.593 -5.809 3.892 1.00 0.00 O ATOM 242 CB GLU A 17 4.571 -4.663 3.593 1.00 0.00 C ATOM 243 CG GLU A 17 5.730 -5.013 2.657 1.00 0.00 C ATOM 244 CD GLU A 17 7.057 -4.783 3.381 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.064 -4.029 4.339 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.045 -5.366 2.964 1.00 0.00 O ATOM 0 H GLU A 17 4.034 -2.580 2.317 1.00 0.00 H new ATOM 0 HA GLU A 17 3.288 -5.276 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.784 -3.733 4.121 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.453 -5.439 4.349 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.653 -6.052 2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.683 -4.399 1.757 1.00 0.00 H new ATOM 253 N ASN A 18 1.562 -3.632 4.204 1.00 0.00 N ATOM 254 CA ASN A 18 0.372 -3.714 5.087 1.00 0.00 C ATOM 255 C ASN A 18 -0.877 -3.880 4.222 1.00 0.00 C ATOM 256 O ASN A 18 -1.931 -4.248 4.702 1.00 0.00 O ATOM 257 CB ASN A 18 0.260 -2.431 5.913 1.00 0.00 C ATOM 258 CG ASN A 18 1.286 -2.465 7.047 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.004 -2.955 8.123 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.475 -1.965 6.850 1.00 0.00 N ATOM 0 H ASN A 18 1.923 -2.690 4.054 1.00 0.00 H new ATOM 0 HA ASN A 18 0.468 -4.566 5.761 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.431 -1.561 5.279 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.746 -2.335 6.321 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.167 -1.985 7.599 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.712 -1.554 5.947 1.00 0.00 H new ATOM 267 N TYR A 19 -0.765 -3.629 2.944 1.00 0.00 N ATOM 268 CA TYR A 19 -1.945 -3.793 2.056 1.00 0.00 C ATOM 269 C TYR A 19 -1.964 -5.229 1.544 1.00 0.00 C ATOM 270 O TYR A 19 -2.974 -5.725 1.086 1.00 0.00 O ATOM 271 CB TYR A 19 -1.844 -2.831 0.870 1.00 0.00 C ATOM 272 CG TYR A 19 -1.929 -1.385 1.375 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.790 -1.046 2.444 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.149 -0.372 0.782 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.862 0.276 2.899 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.230 0.946 1.244 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.084 1.270 2.299 1.00 0.00 C ATOM 278 OH TYR A 19 -2.158 2.572 2.753 1.00 0.00 O ATOM 0 H TYR A 19 0.090 -3.319 2.482 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.859 -3.574 2.609 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.904 -2.988 0.340 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.647 -3.027 0.160 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.394 -1.810 2.911 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.485 -0.615 -0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.521 0.529 3.716 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.629 1.716 0.782 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.553 3.136 2.228 1.00 0.00 H new ATOM 288 N CYS A 20 -0.849 -5.907 1.623 1.00 0.00 N ATOM 289 CA CYS A 20 -0.804 -7.307 1.146 1.00 0.00 C ATOM 290 C CYS A 20 -1.860 -8.123 1.885 1.00 0.00 C ATOM 291 O CYS A 20 -1.785 -8.324 3.080 1.00 0.00 O ATOM 292 CB CYS A 20 0.570 -7.919 1.395 1.00 0.00 C ATOM 293 SG CYS A 20 0.595 -9.503 0.552 1.00 0.00 S ATOM 0 H CYS A 20 0.028 -5.546 1.998 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.001 -7.318 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.357 -7.267 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.748 -8.047 2.463 1.00 0.00 H new ATOM 366 N GLN B 4 7.285 8.474 -4.107 1.00 0.00 N ATOM 367 CA GLN B 4 6.338 9.120 -5.057 1.00 0.00 C ATOM 368 C GLN B 4 4.916 8.628 -4.778 1.00 0.00 C ATOM 369 O GLN B 4 4.689 7.817 -3.904 1.00 0.00 O ATOM 370 CB GLN B 4 6.729 8.764 -6.491 1.00 0.00 C ATOM 371 CG GLN B 4 6.994 10.049 -7.279 1.00 0.00 C ATOM 372 CD GLN B 4 6.563 9.855 -8.733 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.390 9.914 -9.044 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.469 9.622 -9.642 1.00 0.00 N ATOM 0 HA GLN B 4 6.379 10.202 -4.928 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.618 8.134 -6.491 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.932 8.191 -6.965 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.447 10.880 -6.834 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.053 10.304 -7.234 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.454 9.573 -9.380 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.193 9.489 -10.615 1.00 0.00 H new ATOM 383 N HIS B 5 3.958 9.116 -5.518 1.00 0.00 N ATOM 384 CA HIS B 5 2.551 8.682 -5.298 1.00 0.00 C ATOM 385 C HIS B 5 2.173 7.622 -6.336 1.00 0.00 C ATOM 386 O HIS B 5 2.315 7.829 -7.525 1.00 0.00 O ATOM 387 CB HIS B 5 1.620 9.887 -5.440 1.00 0.00 C ATOM 388 CG HIS B 5 2.270 11.098 -4.826 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.781 11.668 -3.669 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.357 11.831 -5.216 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.573 12.714 -3.393 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.550 12.854 -4.311 1.00 0.00 N ATOM 0 H HIS B 5 4.090 9.797 -6.266 1.00 0.00 H new ATOM 0 HA HIS B 5 2.454 8.260 -4.298 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.404 10.071 -6.492 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.668 9.684 -4.950 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.964 11.640 -6.089 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.444 13.364 -2.540 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.279 13.567 -4.332 1.00 0.00 H new ATOM 400 N LEU B 6 1.694 6.490 -5.899 1.00 0.00 N ATOM 401 CA LEU B 6 1.312 5.423 -6.863 1.00 0.00 C ATOM 402 C LEU B 6 -0.088 5.687 -7.404 1.00 0.00 C ATOM 403 O LEU B 6 -0.947 6.198 -6.716 1.00 0.00 O ATOM 404 CB LEU B 6 1.330 4.068 -6.167 1.00 0.00 C ATOM 405 CG LEU B 6 2.618 3.917 -5.359 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.831 2.442 -5.048 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.809 4.440 -6.170 1.00 0.00 C ATOM 0 H LEU B 6 1.551 6.259 -4.916 1.00 0.00 H new ATOM 0 HA LEU B 6 2.026 5.422 -7.687 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.465 3.975 -5.510 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.257 3.269 -6.905 1.00 0.00 H new ATOM 0 HG LEU B 6 2.538 4.490 -4.435 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.748 2.320 -4.471 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.986 2.066 -4.470 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.911 1.882 -5.979 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.723 4.329 -5.587 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.897 3.871 -7.095 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.655 5.493 -6.405 1.00 0.00 H new ATOM 419 N CYS B 7 -0.318 5.328 -8.634 1.00 0.00 N ATOM 420 CA CYS B 7 -1.660 5.544 -9.241 1.00 0.00 C ATOM 421 C CYS B 7 -1.882 4.530 -10.365 1.00 0.00 C ATOM 422 O CYS B 7 -0.969 3.849 -10.796 1.00 0.00 O ATOM 423 CB CYS B 7 -1.740 6.963 -9.817 1.00 0.00 C ATOM 424 SG CYS B 7 -1.394 8.177 -8.518 1.00 0.00 S ATOM 0 H CYS B 7 0.369 4.892 -9.249 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.426 5.416 -8.477 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.024 7.075 -10.631 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.730 7.139 -10.237 1.00 0.00 H new ATOM 429 N GLY B 8 -3.090 4.427 -10.847 1.00 0.00 N ATOM 430 CA GLY B 8 -3.377 3.464 -11.947 1.00 0.00 C ATOM 431 C GLY B 8 -2.714 2.118 -11.647 1.00 0.00 C ATOM 432 O GLY B 8 -2.852 1.567 -10.572 1.00 0.00 O ATOM 0 H GLY B 8 -3.892 4.969 -10.526 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.454 3.333 -12.055 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.007 3.859 -12.893 1.00 0.00 H new ATOM 436 N SER B 9 -2.001 1.578 -12.597 1.00 0.00 N ATOM 437 CA SER B 9 -1.338 0.265 -12.371 1.00 0.00 C ATOM 438 C SER B 9 -0.205 0.422 -11.357 1.00 0.00 C ATOM 439 O SER B 9 -0.054 -0.383 -10.460 1.00 0.00 O ATOM 440 CB SER B 9 -0.772 -0.261 -13.684 1.00 0.00 C ATOM 441 OG SER B 9 -1.104 0.639 -14.735 1.00 0.00 O ATOM 0 H SER B 9 -1.850 1.989 -13.518 1.00 0.00 H new ATOM 0 HA SER B 9 -2.074 -0.440 -11.985 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.310 -0.368 -13.610 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.176 -1.251 -13.897 1.00 0.00 H new ATOM 0 HG SER B 9 -0.739 0.303 -15.580 1.00 0.00 H new ATOM 447 N ASP B 10 0.590 1.452 -11.481 1.00 0.00 N ATOM 448 CA ASP B 10 1.697 1.637 -10.503 1.00 0.00 C ATOM 449 C ASP B 10 1.119 1.457 -9.106 1.00 0.00 C ATOM 450 O ASP B 10 1.796 1.063 -8.177 1.00 0.00 O ATOM 451 CB ASP B 10 2.282 3.046 -10.640 1.00 0.00 C ATOM 452 CG ASP B 10 3.366 3.049 -11.718 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.020 3.216 -12.876 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.523 2.884 -11.369 1.00 0.00 O ATOM 0 H ASP B 10 0.521 2.164 -12.208 1.00 0.00 H new ATOM 0 HA ASP B 10 2.490 0.912 -10.686 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.495 3.754 -10.900 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.701 3.371 -9.688 1.00 0.00 H new ATOM 459 N LEU B 11 -0.145 1.734 -8.967 1.00 0.00 N ATOM 460 CA LEU B 11 -0.815 1.576 -7.655 1.00 0.00 C ATOM 461 C LEU B 11 -0.915 0.087 -7.330 1.00 0.00 C ATOM 462 O LEU B 11 -0.560 -0.347 -6.251 1.00 0.00 O ATOM 463 CB LEU B 11 -2.214 2.190 -7.752 1.00 0.00 C ATOM 464 CG LEU B 11 -2.937 2.140 -6.402 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.948 2.342 -5.249 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.978 3.256 -6.371 1.00 0.00 C ATOM 0 H LEU B 11 -0.748 2.068 -9.719 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.251 2.076 -6.867 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.137 3.224 -8.088 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.798 1.654 -8.500 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.411 1.165 -6.284 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.483 2.303 -4.300 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.195 1.555 -5.274 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.462 3.312 -5.352 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.504 3.237 -5.416 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.483 4.219 -6.493 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.692 3.110 -7.182 1.00 0.00 H new ATOM 478 N VAL B 12 -1.378 -0.707 -8.259 1.00 0.00 N ATOM 479 CA VAL B 12 -1.479 -2.165 -7.994 1.00 0.00 C ATOM 480 C VAL B 12 -0.106 -2.805 -8.214 1.00 0.00 C ATOM 481 O VAL B 12 0.295 -3.693 -7.489 1.00 0.00 O ATOM 482 CB VAL B 12 -2.511 -2.781 -8.941 1.00 0.00 C ATOM 483 CG1 VAL B 12 -1.888 -3.011 -10.319 1.00 0.00 C ATOM 484 CG2 VAL B 12 -2.979 -4.115 -8.370 1.00 0.00 C ATOM 0 H VAL B 12 -1.688 -0.408 -9.184 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.796 -2.341 -6.966 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.357 -2.101 -9.042 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.631 -3.450 -10.985 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.550 -2.059 -10.729 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.039 -3.688 -10.226 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.715 -4.560 -9.040 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.127 -4.787 -8.270 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.431 -3.953 -7.391 1.00 0.00 H new ATOM 494 N GLU B 13 0.631 -2.350 -9.195 1.00 0.00 N ATOM 495 CA GLU B 13 1.979 -2.933 -9.421 1.00 0.00 C ATOM 496 C GLU B 13 2.723 -2.878 -8.096 1.00 0.00 C ATOM 497 O GLU B 13 3.474 -3.765 -7.744 1.00 0.00 O ATOM 498 CB GLU B 13 2.731 -2.122 -10.478 1.00 0.00 C ATOM 499 CG GLU B 13 3.029 -3.010 -11.688 1.00 0.00 C ATOM 500 CD GLU B 13 3.171 -2.141 -12.939 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.820 -1.111 -12.850 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.627 -2.519 -13.964 1.00 0.00 O ATOM 0 H GLU B 13 0.358 -1.609 -9.840 1.00 0.00 H new ATOM 0 HA GLU B 13 1.900 -3.960 -9.777 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.135 -1.262 -10.783 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.660 -1.734 -10.061 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.945 -3.576 -11.520 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.227 -3.735 -11.826 1.00 0.00 H new ATOM 509 N ALA B 14 2.476 -1.845 -7.346 1.00 0.00 N ATOM 510 CA ALA B 14 3.116 -1.714 -6.015 1.00 0.00 C ATOM 511 C ALA B 14 2.535 -2.802 -5.118 1.00 0.00 C ATOM 512 O ALA B 14 3.244 -3.589 -4.532 1.00 0.00 O ATOM 513 CB ALA B 14 2.794 -0.335 -5.434 1.00 0.00 C ATOM 0 H ALA B 14 1.852 -1.080 -7.602 1.00 0.00 H new ATOM 0 HA ALA B 14 4.198 -1.819 -6.089 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.263 -0.234 -4.455 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.175 0.439 -6.100 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.714 -0.226 -5.332 1.00 0.00 H new ATOM 519 N LEU B 15 1.237 -2.868 -5.036 1.00 0.00 N ATOM 520 CA LEU B 15 0.591 -3.920 -4.207 1.00 0.00 C ATOM 521 C LEU B 15 1.084 -5.297 -4.676 1.00 0.00 C ATOM 522 O LEU B 15 0.911 -6.294 -4.002 1.00 0.00 O ATOM 523 CB LEU B 15 -0.932 -3.847 -4.394 1.00 0.00 C ATOM 524 CG LEU B 15 -1.566 -2.844 -3.416 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.276 -3.249 -1.983 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.003 -1.448 -3.643 1.00 0.00 C ATOM 0 H LEU B 15 0.593 -2.235 -5.510 1.00 0.00 H new ATOM 0 HA LEU B 15 0.843 -3.769 -3.157 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.161 -3.554 -5.419 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.368 -4.834 -4.240 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.642 -2.842 -3.592 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.731 -2.530 -1.302 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.690 -4.239 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.198 -3.269 -1.822 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.463 -0.752 -2.942 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.076 -1.461 -3.486 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.218 -1.131 -4.663 1.00 0.00 H new ATOM 538 N TYR B 16 1.681 -5.361 -5.839 1.00 0.00 N ATOM 539 CA TYR B 16 2.170 -6.665 -6.368 1.00 0.00 C ATOM 540 C TYR B 16 3.527 -7.030 -5.747 1.00 0.00 C ATOM 541 O TYR B 16 3.661 -8.038 -5.081 1.00 0.00 O ATOM 542 CB TYR B 16 2.331 -6.557 -7.887 1.00 0.00 C ATOM 543 CG TYR B 16 1.193 -7.321 -8.579 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.958 -8.682 -8.283 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.367 -6.674 -9.522 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.080 -9.374 -8.920 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.668 -7.376 -10.153 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.890 -8.722 -9.853 1.00 0.00 C ATOM 549 OH TYR B 16 -1.910 -9.408 -10.479 1.00 0.00 O ATOM 0 H TYR B 16 1.851 -4.560 -6.447 1.00 0.00 H new ATOM 0 HA TYR B 16 1.447 -7.440 -6.113 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.318 -5.510 -8.191 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.295 -6.965 -8.191 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.581 -9.191 -7.563 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.533 -5.633 -9.758 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.255 -10.415 -8.689 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.297 -6.875 -10.874 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.377 -8.808 -11.097 1.00 0.00 H new ATOM 559 N LEU B 17 4.539 -6.235 -5.981 1.00 0.00 N ATOM 560 CA LEU B 17 5.887 -6.560 -5.425 1.00 0.00 C ATOM 561 C LEU B 17 5.857 -6.537 -3.889 1.00 0.00 C ATOM 562 O LEU B 17 6.693 -7.133 -3.240 1.00 0.00 O ATOM 563 CB LEU B 17 6.929 -5.575 -5.993 1.00 0.00 C ATOM 564 CG LEU B 17 7.305 -4.498 -4.973 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.558 -3.771 -5.454 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.154 -3.506 -4.847 1.00 0.00 C ATOM 0 H LEU B 17 4.491 -5.377 -6.531 1.00 0.00 H new ATOM 0 HA LEU B 17 6.172 -7.568 -5.725 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.823 -6.123 -6.290 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.531 -5.103 -6.891 1.00 0.00 H new ATOM 0 HG LEU B 17 7.499 -4.955 -4.003 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.832 -3.002 -4.732 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.377 -4.484 -5.553 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.361 -3.308 -6.421 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.415 -2.736 -4.121 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.965 -3.043 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.258 -4.029 -4.514 1.00 0.00 H new ATOM 578 N VAL B 18 4.904 -5.866 -3.301 1.00 0.00 N ATOM 579 CA VAL B 18 4.839 -5.828 -1.811 1.00 0.00 C ATOM 580 C VAL B 18 4.352 -7.177 -1.299 1.00 0.00 C ATOM 581 O VAL B 18 4.838 -7.710 -0.320 1.00 0.00 O ATOM 582 CB VAL B 18 3.841 -4.759 -1.384 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.135 -3.467 -2.140 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.428 -5.250 -1.714 1.00 0.00 C ATOM 0 H VAL B 18 4.172 -5.345 -3.784 1.00 0.00 H new ATOM 0 HA VAL B 18 5.826 -5.606 -1.406 1.00 0.00 H new ATOM 0 HB VAL B 18 3.922 -4.570 -0.314 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.423 -2.699 -1.838 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.147 -3.134 -1.911 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.045 -3.644 -3.212 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.701 -4.495 -1.414 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.346 -5.427 -2.786 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.230 -6.178 -1.177 1.00 0.00 H new ATOM 594 N CYS B 19 3.379 -7.714 -1.963 1.00 0.00 N ATOM 595 CA CYS B 19 2.809 -9.015 -1.558 1.00 0.00 C ATOM 596 C CYS B 19 3.790 -10.129 -1.904 1.00 0.00 C ATOM 597 O CYS B 19 4.267 -10.850 -1.049 1.00 0.00 O ATOM 598 CB CYS B 19 1.501 -9.233 -2.329 1.00 0.00 C ATOM 599 SG CYS B 19 0.050 -8.950 -1.306 1.00 0.00 S ATOM 0 H CYS B 19 2.946 -7.296 -2.787 1.00 0.00 H new ATOM 0 HA CYS B 19 2.620 -9.023 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.473 -8.563 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.476 -10.251 -2.717 1.00 0.00 H new ATOM 604 N GLY B 20 4.088 -10.270 -3.159 1.00 0.00 N ATOM 605 CA GLY B 20 5.033 -11.335 -3.594 1.00 0.00 C ATOM 606 C GLY B 20 4.388 -12.166 -4.705 1.00 0.00 C ATOM 607 O GLY B 20 5.032 -12.974 -5.343 1.00 0.00 O ATOM 0 H GLY B 20 3.716 -9.690 -3.911 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.961 -10.889 -3.951 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.291 -11.974 -2.750 1.00 0.00 H new ATOM 626 N ARG B 22 0.838 -13.151 -4.225 1.00 0.00 N ATOM 627 CA ARG B 22 -0.330 -13.837 -3.604 1.00 0.00 C ATOM 628 C ARG B 22 -1.598 -13.024 -3.871 1.00 0.00 C ATOM 629 O ARG B 22 -2.238 -13.171 -4.893 1.00 0.00 O ATOM 630 CB ARG B 22 -0.106 -13.963 -2.096 1.00 0.00 C ATOM 631 CG ARG B 22 0.814 -15.152 -1.815 1.00 0.00 C ATOM 632 CD ARG B 22 1.976 -14.701 -0.929 1.00 0.00 C ATOM 633 NE ARG B 22 2.552 -15.881 -0.226 1.00 0.00 N ATOM 634 CZ ARG B 22 3.749 -16.300 -0.531 1.00 0.00 C ATOM 635 NH1 ARG B 22 4.724 -15.445 -0.668 1.00 0.00 N ATOM 636 NH2 ARG B 22 3.970 -17.575 -0.701 1.00 0.00 N ATOM 0 HA ARG B 22 -0.441 -14.832 -4.036 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.337 -13.047 -1.705 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.060 -14.099 -1.586 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.256 -15.949 -1.323 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.194 -15.560 -2.751 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.742 -14.216 -1.534 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.630 -13.965 -0.203 1.00 0.00 H new ATOM 0 HE ARG B 22 2.011 -16.361 0.493 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.551 -14.448 -0.537 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.660 -15.773 -0.906 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.207 -18.243 -0.595 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.906 -17.903 -0.940 1.00 0.00 H new ATOM 650 N GLY B 23 -1.966 -12.169 -2.961 1.00 0.00 N ATOM 651 CA GLY B 23 -3.191 -11.345 -3.160 1.00 0.00 C ATOM 652 C GLY B 23 -3.022 -9.998 -2.457 1.00 0.00 C ATOM 653 O GLY B 23 -2.528 -9.924 -1.350 1.00 0.00 O ATOM 0 H GLY B 23 -1.471 -12.004 -2.085 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.369 -11.191 -4.224 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.061 -11.867 -2.763 1.00 0.00 H new ATOM 657 N PHE B 24 -3.428 -8.932 -3.090 1.00 0.00 N ATOM 658 CA PHE B 24 -3.290 -7.593 -2.458 1.00 0.00 C ATOM 659 C PHE B 24 -4.664 -6.933 -2.360 1.00 0.00 C ATOM 660 O PHE B 24 -5.684 -7.565 -2.553 1.00 0.00 O ATOM 661 CB PHE B 24 -2.359 -6.724 -3.304 1.00 0.00 C ATOM 662 CG PHE B 24 -2.786 -6.794 -4.750 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.812 -5.965 -5.218 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.157 -7.692 -5.623 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.210 -6.030 -6.561 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.554 -7.758 -6.965 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.581 -6.927 -7.433 1.00 0.00 C ATOM 0 H PHE B 24 -3.850 -8.932 -4.019 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.871 -7.702 -1.458 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.389 -5.692 -2.954 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.329 -7.066 -3.200 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.298 -5.275 -4.544 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.367 -8.333 -5.261 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.001 -5.389 -6.922 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.069 -8.449 -7.639 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.888 -6.979 -8.467 1.00 0.00 H new ATOM 677 N PHE B 25 -4.698 -5.667 -2.058 1.00 0.00 N ATOM 678 CA PHE B 25 -6.007 -4.963 -1.941 1.00 0.00 C ATOM 679 C PHE B 25 -5.950 -3.632 -2.694 1.00 0.00 C ATOM 680 O PHE B 25 -5.898 -2.574 -2.100 1.00 0.00 O ATOM 681 CB PHE B 25 -6.307 -4.698 -0.465 1.00 0.00 C ATOM 682 CG PHE B 25 -7.820 -4.788 -0.229 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.489 -6.031 -0.317 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.568 -3.631 0.075 1.00 0.00 C ATOM 685 CE1 PHE B 25 -9.871 -6.105 -0.102 1.00 0.00 C ATOM 686 CE2 PHE B 25 -9.950 -3.718 0.289 1.00 0.00 C ATOM 687 CZ PHE B 25 -10.599 -4.952 0.201 1.00 0.00 C ATOM 0 H PHE B 25 -3.876 -5.087 -1.887 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.791 -5.586 -2.371 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.786 -5.424 0.159 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.941 -3.712 -0.179 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.932 -6.926 -0.551 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.073 -2.674 0.143 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.376 -7.057 -0.171 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.515 -2.828 0.523 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.664 -5.015 0.367 1.00 0.00 H new ATOM 697 N TYR B 26 -5.965 -3.678 -3.997 1.00 0.00 N ATOM 698 CA TYR B 26 -5.920 -2.419 -4.791 1.00 0.00 C ATOM 699 C TYR B 26 -7.350 -1.939 -5.048 1.00 0.00 C ATOM 700 O TYR B 26 -7.585 -0.791 -5.369 1.00 0.00 O ATOM 701 CB TYR B 26 -5.212 -2.684 -6.126 1.00 0.00 C ATOM 702 CG TYR B 26 -5.525 -1.547 -7.112 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.412 -0.197 -6.711 1.00 0.00 C ATOM 704 CD2 TYR B 26 -5.936 -1.837 -8.429 1.00 0.00 C ATOM 705 CE1 TYR B 26 -5.700 0.834 -7.616 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.222 -0.799 -9.325 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.105 0.532 -8.919 1.00 0.00 C ATOM 708 OH TYR B 26 -6.388 1.551 -9.806 1.00 0.00 O ATOM 0 H TYR B 26 -6.007 -4.536 -4.547 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.373 -1.653 -4.242 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.136 -2.757 -5.970 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.540 -3.638 -6.540 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.103 0.041 -5.704 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.031 -2.864 -8.749 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.609 1.864 -7.306 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.534 -1.029 -10.333 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.654 1.169 -10.669 1.00 0.00 H new