USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 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= -0.363 X(o=-0.36,f=-0.29) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.372 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= -0.0675 X(o=-0.067,f=-0.36) USER MOD Single : A 19 TYR OH : rot 30:sc= -1.1! USER MOD Single : B 4 GLN :FLIP amide:sc= -1.33 F(o=-6.3!,f=-1.3) USER MOD Single : B 5 HIS : no HD1:sc= -12! C(o=-12!,f=-19!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0879 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.0358 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.702 4.391 0.574 1.00 0.00 N ATOM 11 CA ILE A 2 -4.446 3.804 0.028 1.00 0.00 C ATOM 12 C ILE A 2 -4.122 4.450 -1.319 1.00 0.00 C ATOM 13 O ILE A 2 -2.976 4.686 -1.647 1.00 0.00 O ATOM 14 CB ILE A 2 -4.629 2.297 -0.163 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.369 1.710 -0.806 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.831 2.038 -1.074 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.377 1.314 0.288 1.00 0.00 C ATOM 0 HA ILE A 2 -3.628 3.987 0.725 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.800 1.827 0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.627 0.840 -1.410 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.916 2.440 -1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.960 0.964 -1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.729 2.457 -0.620 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.661 2.508 -2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.480 0.896 -0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.110 2.194 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.833 0.569 0.940 1.00 0.00 H new ATOM 29 N VAL A 3 -5.124 4.734 -2.105 1.00 0.00 N ATOM 30 CA VAL A 3 -4.875 5.360 -3.433 1.00 0.00 C ATOM 31 C VAL A 3 -4.228 6.731 -3.240 1.00 0.00 C ATOM 32 O VAL A 3 -3.023 6.844 -3.212 1.00 0.00 O ATOM 33 CB VAL A 3 -6.199 5.508 -4.175 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.955 6.151 -5.540 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.814 4.124 -4.364 1.00 0.00 C ATOM 0 H VAL A 3 -6.104 4.559 -1.884 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.203 4.730 -4.016 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.876 6.140 -3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.903 6.255 -6.068 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.505 7.135 -5.404 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.282 5.522 -6.123 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.762 4.216 -4.894 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.134 3.500 -4.943 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.986 3.666 -3.390 1.00 0.00 H new ATOM 45 N GLU A 4 -5.007 7.771 -3.106 1.00 0.00 N ATOM 46 CA GLU A 4 -4.407 9.124 -2.913 1.00 0.00 C ATOM 47 C GLU A 4 -3.271 9.025 -1.898 1.00 0.00 C ATOM 48 O GLU A 4 -2.186 9.527 -2.116 1.00 0.00 O ATOM 49 CB GLU A 4 -5.474 10.093 -2.395 1.00 0.00 C ATOM 50 CG GLU A 4 -5.888 11.044 -3.520 1.00 0.00 C ATOM 51 CD GLU A 4 -6.889 10.343 -4.440 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.107 9.157 -4.250 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.420 11.002 -5.318 1.00 0.00 O ATOM 0 H GLU A 4 -6.027 7.744 -3.122 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.021 9.492 -3.864 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.341 9.538 -2.036 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.086 10.660 -1.549 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.333 11.947 -3.102 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.012 11.355 -4.089 1.00 0.00 H new ATOM 60 N GLN A 5 -3.504 8.372 -0.796 1.00 0.00 N ATOM 61 CA GLN A 5 -2.426 8.233 0.218 1.00 0.00 C ATOM 62 C GLN A 5 -1.173 7.698 -0.473 1.00 0.00 C ATOM 63 O GLN A 5 -0.060 8.023 -0.107 1.00 0.00 O ATOM 64 CB GLN A 5 -2.867 7.254 1.309 1.00 0.00 C ATOM 65 CG GLN A 5 -4.295 7.584 1.752 1.00 0.00 C ATOM 66 CD GLN A 5 -4.422 9.090 1.993 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.822 9.625 2.904 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.183 9.801 1.207 1.00 0.00 N ATOM 0 H GLN A 5 -4.391 7.930 -0.554 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.217 9.201 0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.819 6.231 0.934 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.189 7.314 2.160 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.006 7.266 0.989 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.539 7.038 2.663 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.687 9.352 0.442 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.274 10.806 1.357 1.00 0.00 H new ATOM 77 N CYS A 6 -1.346 6.876 -1.475 1.00 0.00 N ATOM 78 CA CYS A 6 -0.167 6.319 -2.193 1.00 0.00 C ATOM 79 C CYS A 6 -0.017 7.008 -3.555 1.00 0.00 C ATOM 80 O CYS A 6 0.958 6.814 -4.252 1.00 0.00 O ATOM 81 CB CYS A 6 -0.364 4.816 -2.394 1.00 0.00 C ATOM 82 SG CYS A 6 -0.454 4.004 -0.780 1.00 0.00 S ATOM 0 H CYS A 6 -2.253 6.568 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 6 0.734 6.494 -1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.277 4.630 -2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.461 4.404 -2.976 1.00 0.00 H new ATOM 87 N CYS A 7 -0.974 7.811 -3.936 1.00 0.00 N ATOM 88 CA CYS A 7 -0.885 8.510 -5.249 1.00 0.00 C ATOM 89 C CYS A 7 -0.513 9.971 -5.008 1.00 0.00 C ATOM 90 O CYS A 7 0.543 10.426 -5.401 1.00 0.00 O ATOM 91 CB CYS A 7 -2.239 8.439 -5.956 1.00 0.00 C ATOM 92 SG CYS A 7 -2.110 9.216 -7.584 1.00 0.00 S ATOM 0 H CYS A 7 -1.814 8.013 -3.394 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.128 8.033 -5.871 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.553 7.400 -6.061 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.000 8.943 -5.360 1.00 0.00 H new ATOM 97 N THR A 8 -1.371 10.708 -4.353 1.00 0.00 N ATOM 98 CA THR A 8 -1.060 12.137 -4.074 1.00 0.00 C ATOM 99 C THR A 8 0.390 12.232 -3.598 1.00 0.00 C ATOM 100 O THR A 8 1.070 13.217 -3.805 1.00 0.00 O ATOM 101 CB THR A 8 -2.016 12.659 -2.996 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.035 14.080 -3.028 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.557 12.182 -1.618 1.00 0.00 C ATOM 0 H THR A 8 -2.271 10.382 -4.001 1.00 0.00 H new ATOM 0 HA THR A 8 -1.185 12.742 -4.972 1.00 0.00 H new ATOM 0 HB THR A 8 -3.018 12.277 -3.189 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.647 14.415 -2.340 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.241 12.557 -0.857 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.549 11.092 -1.594 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.553 12.556 -1.419 1.00 0.00 H new ATOM 111 N SER A 9 0.861 11.188 -2.982 1.00 0.00 N ATOM 112 CA SER A 9 2.265 11.151 -2.496 1.00 0.00 C ATOM 113 C SER A 9 2.811 9.752 -2.784 1.00 0.00 C ATOM 114 O SER A 9 2.067 8.860 -3.138 1.00 0.00 O ATOM 115 CB SER A 9 2.305 11.424 -0.993 1.00 0.00 C ATOM 116 OG SER A 9 1.455 10.501 -0.325 1.00 0.00 O ATOM 0 H SER A 9 0.322 10.343 -2.791 1.00 0.00 H new ATOM 0 HA SER A 9 2.865 11.911 -2.996 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.326 11.330 -0.622 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.984 12.445 -0.789 1.00 0.00 H new ATOM 0 HG SER A 9 1.480 10.672 0.640 1.00 0.00 H new ATOM 122 N ILE A 10 4.087 9.533 -2.643 1.00 0.00 N ATOM 123 CA ILE A 10 4.612 8.170 -2.925 1.00 0.00 C ATOM 124 C ILE A 10 4.339 7.262 -1.724 1.00 0.00 C ATOM 125 O ILE A 10 4.357 7.693 -0.588 1.00 0.00 O ATOM 126 CB ILE A 10 6.108 8.221 -3.201 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.837 8.827 -2.026 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.403 9.060 -4.443 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.260 8.307 -2.088 1.00 0.00 C ATOM 0 H ILE A 10 4.778 10.224 -2.350 1.00 0.00 H new ATOM 0 HA ILE A 10 4.110 7.774 -3.807 1.00 0.00 H new ATOM 0 HB ILE A 10 6.450 7.199 -3.364 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.819 9.916 -2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.361 8.545 -1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.478 9.082 -4.620 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.902 8.621 -5.306 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.040 10.076 -4.290 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.834 8.717 -1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.253 7.219 -2.023 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.718 8.611 -3.029 1.00 0.00 H new ATOM 141 N CYS A 11 4.075 6.008 -1.970 1.00 0.00 N ATOM 142 CA CYS A 11 3.784 5.069 -0.849 1.00 0.00 C ATOM 143 C CYS A 11 4.960 4.111 -0.652 1.00 0.00 C ATOM 144 O CYS A 11 5.494 3.562 -1.595 1.00 0.00 O ATOM 145 CB CYS A 11 2.530 4.262 -1.183 1.00 0.00 C ATOM 146 SG CYS A 11 1.289 4.500 0.113 1.00 0.00 S ATOM 0 H CYS A 11 4.048 5.592 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 11 3.628 5.640 0.066 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.129 4.577 -2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.779 3.205 -1.272 1.00 0.00 H new ATOM 151 N SER A 12 5.358 3.897 0.572 1.00 0.00 N ATOM 152 CA SER A 12 6.488 2.966 0.837 1.00 0.00 C ATOM 153 C SER A 12 5.959 1.530 0.848 1.00 0.00 C ATOM 154 O SER A 12 5.023 1.214 1.553 1.00 0.00 O ATOM 155 CB SER A 12 7.106 3.292 2.197 1.00 0.00 C ATOM 156 OG SER A 12 6.456 2.526 3.203 1.00 0.00 O ATOM 0 H SER A 12 4.948 4.328 1.401 1.00 0.00 H new ATOM 0 HA SER A 12 7.245 3.073 0.061 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.173 3.070 2.187 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.004 4.356 2.410 1.00 0.00 H new ATOM 0 HG SER A 12 6.850 2.731 4.076 1.00 0.00 H new ATOM 162 N LEU A 13 6.544 0.662 0.066 1.00 0.00 N ATOM 163 CA LEU A 13 6.061 -0.749 0.034 1.00 0.00 C ATOM 164 C LEU A 13 5.787 -1.215 1.462 1.00 0.00 C ATOM 165 O LEU A 13 4.832 -1.920 1.723 1.00 0.00 O ATOM 166 CB LEU A 13 7.107 -1.661 -0.607 1.00 0.00 C ATOM 167 CG LEU A 13 7.783 -0.928 -1.766 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.581 -1.923 -2.604 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.719 -0.264 -2.644 1.00 0.00 C ATOM 0 H LEU A 13 7.331 0.868 -0.549 1.00 0.00 H new ATOM 0 HA LEU A 13 5.147 -0.798 -0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.850 -1.956 0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.636 -2.576 -0.967 1.00 0.00 H new ATOM 0 HG LEU A 13 8.454 -0.166 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.062 -1.399 -3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.341 -2.396 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.910 -2.686 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.203 0.258 -3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.047 -1.025 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.149 0.449 -2.048 1.00 0.00 H new ATOM 181 N TYR A 14 6.613 -0.816 2.393 1.00 0.00 N ATOM 182 CA TYR A 14 6.392 -1.225 3.803 1.00 0.00 C ATOM 183 C TYR A 14 4.913 -1.044 4.138 1.00 0.00 C ATOM 184 O TYR A 14 4.237 -1.972 4.537 1.00 0.00 O ATOM 185 CB TYR A 14 7.243 -0.354 4.729 1.00 0.00 C ATOM 186 CG TYR A 14 8.461 -1.162 5.200 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.586 -1.321 4.362 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.472 -1.760 6.478 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.693 -2.060 4.797 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.584 -2.498 6.904 1.00 0.00 C ATOM 191 CZ TYR A 14 10.692 -2.646 6.065 1.00 0.00 C ATOM 192 OH TYR A 14 11.786 -3.372 6.489 1.00 0.00 O ATOM 0 H TYR A 14 7.429 -0.225 2.234 1.00 0.00 H new ATOM 0 HA TYR A 14 6.677 -2.268 3.938 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.568 0.545 4.206 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.653 -0.029 5.586 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.593 -0.870 3.381 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.619 -1.648 7.131 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.550 -2.177 4.150 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.585 -2.954 7.883 1.00 0.00 H new ATOM 0 HH TYR A 14 11.623 -3.710 7.394 1.00 0.00 H new ATOM 202 N GLN A 15 4.399 0.143 3.960 1.00 0.00 N ATOM 203 CA GLN A 15 2.960 0.378 4.248 1.00 0.00 C ATOM 204 C GLN A 15 2.133 -0.429 3.248 1.00 0.00 C ATOM 205 O GLN A 15 1.187 -1.102 3.606 1.00 0.00 O ATOM 206 CB GLN A 15 2.639 1.866 4.097 1.00 0.00 C ATOM 207 CG GLN A 15 3.518 2.677 5.051 1.00 0.00 C ATOM 208 CD GLN A 15 2.881 4.047 5.294 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.088 4.209 6.199 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.196 5.045 4.515 1.00 0.00 N ATOM 0 H GLN A 15 4.915 0.958 3.628 1.00 0.00 H new ATOM 0 HA GLN A 15 2.726 0.070 5.267 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.811 2.183 3.069 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.586 2.046 4.314 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.634 2.146 5.996 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.516 2.798 4.629 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.862 4.908 3.755 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.776 5.962 4.666 1.00 0.00 H new ATOM 219 N LEU A 16 2.496 -0.379 1.994 1.00 0.00 N ATOM 220 CA LEU A 16 1.754 -1.151 0.972 1.00 0.00 C ATOM 221 C LEU A 16 1.721 -2.617 1.393 1.00 0.00 C ATOM 222 O LEU A 16 0.827 -3.361 1.042 1.00 0.00 O ATOM 223 CB LEU A 16 2.476 -1.017 -0.366 1.00 0.00 C ATOM 224 CG LEU A 16 1.466 -0.712 -1.467 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.046 0.756 -1.390 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.115 -0.982 -2.821 1.00 0.00 C ATOM 0 H LEU A 16 3.280 0.168 1.638 1.00 0.00 H new ATOM 0 HA LEU A 16 0.735 -0.775 0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.220 -0.222 -0.311 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.011 -1.938 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 16 0.586 -1.343 -1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.324 0.970 -2.178 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.592 0.954 -0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.922 1.392 -1.518 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.401 -0.767 -3.616 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.991 -0.344 -2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.417 -2.028 -2.878 1.00 0.00 H new ATOM 238 N GLU A 17 2.695 -3.034 2.152 1.00 0.00 N ATOM 239 CA GLU A 17 2.731 -4.448 2.611 1.00 0.00 C ATOM 240 C GLU A 17 1.543 -4.702 3.531 1.00 0.00 C ATOM 241 O GLU A 17 1.005 -5.789 3.590 1.00 0.00 O ATOM 242 CB GLU A 17 4.034 -4.708 3.370 1.00 0.00 C ATOM 243 CG GLU A 17 4.873 -5.731 2.603 1.00 0.00 C ATOM 244 CD GLU A 17 5.279 -6.867 3.543 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.288 -6.721 4.214 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.576 -7.862 3.576 1.00 0.00 O ATOM 0 H GLU A 17 3.470 -2.454 2.475 1.00 0.00 H new ATOM 0 HA GLU A 17 2.679 -5.116 1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.591 -3.779 3.487 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.817 -5.078 4.372 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.303 -6.127 1.762 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.761 -5.252 2.190 1.00 0.00 H new ATOM 253 N ASN A 18 1.123 -3.696 4.242 1.00 0.00 N ATOM 254 CA ASN A 18 -0.042 -3.863 5.151 1.00 0.00 C ATOM 255 C ASN A 18 -1.252 -4.286 4.322 1.00 0.00 C ATOM 256 O ASN A 18 -2.237 -4.776 4.840 1.00 0.00 O ATOM 257 CB ASN A 18 -0.339 -2.536 5.854 1.00 0.00 C ATOM 258 CG ASN A 18 0.398 -2.490 7.194 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.285 -3.398 7.994 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.154 -1.465 7.473 1.00 0.00 N ATOM 0 H ASN A 18 1.537 -2.764 4.233 1.00 0.00 H new ATOM 0 HA ASN A 18 0.178 -4.622 5.902 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.026 -1.702 5.226 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.412 -2.429 6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.651 -1.425 8.363 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.249 -0.703 6.801 1.00 0.00 H new ATOM 267 N TYR A 19 -1.181 -4.099 3.032 1.00 0.00 N ATOM 268 CA TYR A 19 -2.319 -4.487 2.157 1.00 0.00 C ATOM 269 C TYR A 19 -2.100 -5.910 1.642 1.00 0.00 C ATOM 270 O TYR A 19 -3.032 -6.585 1.252 1.00 0.00 O ATOM 271 CB TYR A 19 -2.402 -3.523 0.972 1.00 0.00 C ATOM 272 CG TYR A 19 -3.325 -2.353 1.337 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.191 -1.695 2.580 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.323 -1.921 0.439 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.039 -0.629 2.908 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.165 -0.854 0.778 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.022 -0.209 2.010 1.00 0.00 C ATOM 278 OH TYR A 19 -5.853 0.842 2.339 1.00 0.00 O ATOM 0 H TYR A 19 -0.381 -3.693 2.547 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.248 -4.444 2.726 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.409 -3.153 0.719 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.783 -4.041 0.092 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.433 -2.015 3.279 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.439 -2.415 -0.514 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.932 -0.130 3.860 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.927 -0.529 0.085 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.379 1.461 2.933 1.00 0.00 H new ATOM 288 N CYS A 20 -0.877 -6.375 1.637 1.00 0.00 N ATOM 289 CA CYS A 20 -0.616 -7.755 1.148 1.00 0.00 C ATOM 290 C CYS A 20 -1.664 -8.697 1.740 1.00 0.00 C ATOM 291 O CYS A 20 -1.628 -9.031 2.907 1.00 0.00 O ATOM 292 CB CYS A 20 0.776 -8.223 1.578 1.00 0.00 C ATOM 293 SG CYS A 20 0.944 -9.949 1.099 1.00 0.00 S ATOM 0 H CYS A 20 -0.054 -5.859 1.949 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.669 -7.761 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.547 -7.617 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.902 -8.111 2.655 1.00 0.00 H new ATOM 366 N GLN B 4 8.157 7.183 -5.139 1.00 0.00 N ATOM 367 CA GLN B 4 7.359 5.933 -5.223 1.00 0.00 C ATOM 368 C GLN B 4 5.860 6.253 -5.304 1.00 0.00 C ATOM 369 O GLN B 4 5.121 6.006 -4.372 1.00 0.00 O ATOM 370 CB GLN B 4 7.626 5.078 -3.982 1.00 0.00 C ATOM 371 CG GLN B 4 8.232 3.738 -4.407 1.00 0.00 C ATOM 372 CD GLN B 4 7.403 3.139 -5.544 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.100 3.197 -5.487 1.00 0.00 O flip ATOM 374 NE2 GLN B 4 7.945 2.613 -6.495 1.00 0.00 N flip ATOM 0 HA GLN B 4 7.651 5.391 -6.122 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.305 5.599 -3.307 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.698 4.912 -3.435 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.263 3.880 -4.731 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.255 3.053 -3.560 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.963 2.567 -6.541 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.382 2.217 -7.248 1.00 0.00 H new ATOM 383 N HIS B 5 5.396 6.800 -6.398 1.00 0.00 N ATOM 384 CA HIS B 5 3.941 7.119 -6.494 1.00 0.00 C ATOM 385 C HIS B 5 3.175 5.873 -6.936 1.00 0.00 C ATOM 386 O HIS B 5 3.658 5.078 -7.718 1.00 0.00 O ATOM 387 CB HIS B 5 3.705 8.247 -7.505 1.00 0.00 C ATOM 388 CG HIS B 5 3.487 9.554 -6.784 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.213 9.894 -5.663 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.626 10.587 -7.042 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.781 11.105 -5.277 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.810 11.568 -6.091 1.00 0.00 N ATOM 0 H HIS B 5 5.953 7.037 -7.219 1.00 0.00 H new ATOM 0 HA HIS B 5 3.587 7.444 -5.515 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.561 8.331 -8.174 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.838 8.015 -8.124 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.919 10.627 -7.857 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.163 11.642 -4.421 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.316 12.457 -6.018 1.00 0.00 H new ATOM 400 N LEU B 6 1.986 5.693 -6.430 1.00 0.00 N ATOM 401 CA LEU B 6 1.185 4.494 -6.803 1.00 0.00 C ATOM 402 C LEU B 6 -0.181 4.933 -7.327 1.00 0.00 C ATOM 403 O LEU B 6 -1.166 4.920 -6.614 1.00 0.00 O ATOM 404 CB LEU B 6 1.005 3.610 -5.570 1.00 0.00 C ATOM 405 CG LEU B 6 2.369 3.109 -5.089 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.134 2.487 -6.258 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.178 4.276 -4.532 1.00 0.00 C ATOM 0 H LEU B 6 1.534 6.327 -5.772 1.00 0.00 H new ATOM 0 HA LEU B 6 1.702 3.934 -7.582 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.513 4.172 -4.776 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.360 2.764 -5.808 1.00 0.00 H new ATOM 0 HG LEU B 6 2.217 2.361 -4.311 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.104 2.132 -5.910 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.564 1.650 -6.661 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.279 3.235 -7.037 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.148 3.916 -4.190 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.322 5.024 -5.312 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.642 4.724 -3.695 1.00 0.00 H new ATOM 419 N CYS B 7 -0.246 5.326 -8.567 1.00 0.00 N ATOM 420 CA CYS B 7 -1.543 5.769 -9.144 1.00 0.00 C ATOM 421 C CYS B 7 -1.958 4.820 -10.272 1.00 0.00 C ATOM 422 O CYS B 7 -1.136 4.333 -11.023 1.00 0.00 O ATOM 423 CB CYS B 7 -1.392 7.185 -9.702 1.00 0.00 C ATOM 424 SG CYS B 7 -0.584 8.239 -8.473 1.00 0.00 S ATOM 0 H CYS B 7 0.547 5.359 -9.208 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.306 5.760 -8.366 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.805 7.164 -10.620 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.370 7.592 -9.958 1.00 0.00 H new ATOM 429 N GLY B 8 -3.231 4.560 -10.400 1.00 0.00 N ATOM 430 CA GLY B 8 -3.705 3.652 -11.481 1.00 0.00 C ATOM 431 C GLY B 8 -3.073 2.267 -11.317 1.00 0.00 C ATOM 432 O GLY B 8 -3.262 1.599 -10.317 1.00 0.00 O ATOM 0 H GLY B 8 -3.964 4.939 -9.800 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.792 3.571 -11.449 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.445 4.066 -12.455 1.00 0.00 H new ATOM 436 N SER B 9 -2.328 1.827 -12.294 1.00 0.00 N ATOM 437 CA SER B 9 -1.693 0.485 -12.195 1.00 0.00 C ATOM 438 C SER B 9 -0.641 0.492 -11.089 1.00 0.00 C ATOM 439 O SER B 9 -0.607 -0.391 -10.258 1.00 0.00 O ATOM 440 CB SER B 9 -1.026 0.130 -13.521 1.00 0.00 C ATOM 441 OG SER B 9 -1.564 0.946 -14.553 1.00 0.00 O ATOM 0 H SER B 9 -2.133 2.339 -13.154 1.00 0.00 H new ATOM 0 HA SER B 9 -2.460 -0.254 -11.964 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.052 0.278 -13.450 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.189 -0.923 -13.752 1.00 0.00 H new ATOM 0 HG SER B 9 -1.136 0.721 -15.405 1.00 0.00 H new ATOM 447 N ASP B 10 0.218 1.479 -11.069 1.00 0.00 N ATOM 448 CA ASP B 10 1.263 1.529 -10.005 1.00 0.00 C ATOM 449 C ASP B 10 0.620 1.160 -8.671 1.00 0.00 C ATOM 450 O ASP B 10 1.244 0.593 -7.799 1.00 0.00 O ATOM 451 CB ASP B 10 1.846 2.941 -9.917 1.00 0.00 C ATOM 452 CG ASP B 10 2.152 3.456 -11.324 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.220 3.851 -12.006 1.00 0.00 O ATOM 454 OD2 ASP B 10 3.313 3.444 -11.698 1.00 0.00 O ATOM 0 H ASP B 10 0.241 2.247 -11.739 1.00 0.00 H new ATOM 0 HA ASP B 10 2.064 0.829 -10.241 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.140 3.607 -9.420 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.755 2.934 -9.315 1.00 0.00 H new ATOM 459 N LEU B 11 -0.634 1.472 -8.520 1.00 0.00 N ATOM 460 CA LEU B 11 -1.343 1.137 -7.258 1.00 0.00 C ATOM 461 C LEU B 11 -1.539 -0.377 -7.184 1.00 0.00 C ATOM 462 O LEU B 11 -1.313 -0.992 -6.160 1.00 0.00 O ATOM 463 CB LEU B 11 -2.701 1.844 -7.252 1.00 0.00 C ATOM 464 CG LEU B 11 -3.338 1.792 -5.858 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.283 2.043 -4.779 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.409 2.877 -5.763 1.00 0.00 C ATOM 0 H LEU B 11 -1.202 1.948 -9.221 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.761 1.465 -6.396 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.577 2.882 -7.561 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.364 1.373 -7.977 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.776 0.806 -5.704 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.752 2.003 -3.796 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.508 1.279 -4.843 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.837 3.026 -4.928 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.869 2.849 -4.775 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.953 3.854 -5.923 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.171 2.704 -6.523 1.00 0.00 H new ATOM 478 N VAL B 12 -1.953 -0.990 -8.262 1.00 0.00 N ATOM 479 CA VAL B 12 -2.154 -2.461 -8.239 1.00 0.00 C ATOM 480 C VAL B 12 -0.832 -3.163 -8.569 1.00 0.00 C ATOM 481 O VAL B 12 -0.557 -4.245 -8.088 1.00 0.00 O ATOM 482 CB VAL B 12 -3.243 -2.837 -9.252 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.633 -3.091 -10.633 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.952 -4.100 -8.774 1.00 0.00 C ATOM 0 H VAL B 12 -2.159 -0.535 -9.151 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.474 -2.781 -7.248 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.951 -2.012 -9.331 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.422 -3.356 -11.336 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.127 -2.190 -10.979 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.915 -3.908 -10.569 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.728 -4.374 -9.489 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.231 -4.913 -8.692 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.405 -3.916 -7.800 1.00 0.00 H new ATOM 494 N GLU B 13 -0.006 -2.550 -9.372 1.00 0.00 N ATOM 495 CA GLU B 13 1.298 -3.179 -9.709 1.00 0.00 C ATOM 496 C GLU B 13 2.182 -3.126 -8.470 1.00 0.00 C ATOM 497 O GLU B 13 2.949 -4.027 -8.191 1.00 0.00 O ATOM 498 CB GLU B 13 1.966 -2.415 -10.853 1.00 0.00 C ATOM 499 CG GLU B 13 1.411 -2.906 -12.193 1.00 0.00 C ATOM 500 CD GLU B 13 2.375 -3.927 -12.801 1.00 0.00 C ATOM 501 OE1 GLU B 13 2.464 -5.020 -12.267 1.00 0.00 O ATOM 502 OE2 GLU B 13 3.007 -3.598 -13.792 1.00 0.00 O ATOM 0 H GLU B 13 -0.179 -1.644 -9.807 1.00 0.00 H new ATOM 0 HA GLU B 13 1.147 -4.211 -10.024 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.786 -1.346 -10.743 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.046 -2.561 -10.820 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.430 -3.358 -12.049 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.278 -2.065 -12.874 1.00 0.00 H new ATOM 509 N ALA B 14 2.055 -2.079 -7.709 1.00 0.00 N ATOM 510 CA ALA B 14 2.858 -1.963 -6.469 1.00 0.00 C ATOM 511 C ALA B 14 2.390 -3.052 -5.514 1.00 0.00 C ATOM 512 O ALA B 14 3.153 -3.904 -5.111 1.00 0.00 O ATOM 513 CB ALA B 14 2.642 -0.586 -5.839 1.00 0.00 C ATOM 0 H ALA B 14 1.427 -1.297 -7.895 1.00 0.00 H new ATOM 0 HA ALA B 14 3.920 -2.077 -6.686 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.235 -0.506 -4.928 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.951 0.188 -6.542 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.587 -0.458 -5.598 1.00 0.00 H new ATOM 519 N LEU B 15 1.128 -3.051 -5.175 1.00 0.00 N ATOM 520 CA LEU B 15 0.609 -4.108 -4.269 1.00 0.00 C ATOM 521 C LEU B 15 1.072 -5.467 -4.794 1.00 0.00 C ATOM 522 O LEU B 15 1.186 -6.430 -4.064 1.00 0.00 O ATOM 523 CB LEU B 15 -0.917 -4.057 -4.251 1.00 0.00 C ATOM 524 CG LEU B 15 -1.378 -3.242 -3.044 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.846 -1.861 -3.506 1.00 0.00 C ATOM 526 CD2 LEU B 15 -2.532 -3.968 -2.356 1.00 0.00 C ATOM 0 H LEU B 15 0.440 -2.366 -5.486 1.00 0.00 H new ATOM 0 HA LEU B 15 0.982 -3.953 -3.257 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.289 -3.607 -5.172 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.326 -5.066 -4.201 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.550 -3.126 -2.345 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.175 -1.281 -2.644 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.023 -1.344 -3.999 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.675 -1.973 -4.205 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.864 -3.389 -1.494 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.359 -4.082 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.198 -4.952 -2.026 1.00 0.00 H new ATOM 538 N TYR B 16 1.342 -5.544 -6.067 1.00 0.00 N ATOM 539 CA TYR B 16 1.804 -6.826 -6.664 1.00 0.00 C ATOM 540 C TYR B 16 3.223 -7.138 -6.179 1.00 0.00 C ATOM 541 O TYR B 16 3.622 -8.282 -6.098 1.00 0.00 O ATOM 542 CB TYR B 16 1.808 -6.696 -8.190 1.00 0.00 C ATOM 543 CG TYR B 16 0.870 -7.750 -8.793 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.902 -9.085 -8.333 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.037 -7.401 -9.815 1.00 0.00 C ATOM 546 CE1 TYR B 16 0.044 -10.044 -8.888 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.889 -8.368 -10.365 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.849 -9.685 -9.901 1.00 0.00 C ATOM 549 OH TYR B 16 -1.690 -10.634 -10.445 1.00 0.00 O ATOM 0 H TYR B 16 1.262 -4.768 -6.724 1.00 0.00 H new ATOM 0 HA TYR B 16 1.134 -7.631 -6.362 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.486 -5.697 -8.482 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.819 -6.830 -8.575 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.590 -9.368 -7.550 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.075 -6.384 -10.175 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.073 -11.063 -8.532 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.579 -8.094 -11.150 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.247 -10.219 -11.136 1.00 0.00 H new ATOM 559 N LEU B 17 3.994 -6.130 -5.866 1.00 0.00 N ATOM 560 CA LEU B 17 5.389 -6.380 -5.399 1.00 0.00 C ATOM 561 C LEU B 17 5.453 -6.337 -3.863 1.00 0.00 C ATOM 562 O LEU B 17 6.483 -6.596 -3.273 1.00 0.00 O ATOM 563 CB LEU B 17 6.326 -5.332 -6.032 1.00 0.00 C ATOM 564 CG LEU B 17 6.797 -4.306 -4.999 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.880 -3.431 -5.622 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.616 -3.433 -4.572 1.00 0.00 C ATOM 0 H LEU B 17 3.720 -5.149 -5.913 1.00 0.00 H new ATOM 0 HA LEU B 17 5.713 -7.373 -5.711 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.190 -5.832 -6.470 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.808 -4.821 -6.844 1.00 0.00 H new ATOM 0 HG LEU B 17 7.199 -4.820 -4.126 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.220 -2.697 -4.891 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.720 -4.054 -5.928 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.475 -2.915 -6.492 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.951 -2.702 -3.836 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.214 -2.914 -5.442 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.840 -4.060 -4.133 1.00 0.00 H new ATOM 578 N VAL B 18 4.367 -6.021 -3.211 1.00 0.00 N ATOM 579 CA VAL B 18 4.389 -5.974 -1.719 1.00 0.00 C ATOM 580 C VAL B 18 4.181 -7.383 -1.171 1.00 0.00 C ATOM 581 O VAL B 18 4.889 -7.844 -0.298 1.00 0.00 O ATOM 582 CB VAL B 18 3.273 -5.049 -1.202 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.088 -3.881 -2.169 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.949 -5.829 -1.084 1.00 0.00 C ATOM 0 H VAL B 18 3.471 -5.795 -3.642 1.00 0.00 H new ATOM 0 HA VAL B 18 5.351 -5.586 -1.385 1.00 0.00 H new ATOM 0 HB VAL B 18 3.554 -4.672 -0.219 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.297 -3.227 -1.802 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.019 -3.319 -2.243 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.815 -4.263 -3.153 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.167 -5.164 -0.717 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.667 -6.217 -2.063 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.076 -6.658 -0.388 1.00 0.00 H new ATOM 594 N CYS B 19 3.203 -8.058 -1.688 1.00 0.00 N ATOM 595 CA CYS B 19 2.908 -9.432 -1.226 1.00 0.00 C ATOM 596 C CYS B 19 4.054 -10.358 -1.629 1.00 0.00 C ATOM 597 O CYS B 19 4.437 -11.251 -0.899 1.00 0.00 O ATOM 598 CB CYS B 19 1.611 -9.915 -1.891 1.00 0.00 C ATOM 599 SG CYS B 19 0.189 -9.908 -0.767 1.00 0.00 S ATOM 0 H CYS B 19 2.586 -7.710 -2.422 1.00 0.00 H new ATOM 0 HA CYS B 19 2.795 -9.441 -0.142 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.391 -9.279 -2.749 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.760 -10.925 -2.272 1.00 0.00 H new ATOM 604 N GLY B 20 4.598 -10.149 -2.791 1.00 0.00 N ATOM 605 CA GLY B 20 5.717 -11.012 -3.262 1.00 0.00 C ATOM 606 C GLY B 20 5.179 -12.049 -4.250 1.00 0.00 C ATOM 607 O GLY B 20 5.866 -12.978 -4.627 1.00 0.00 O ATOM 0 H GLY B 20 4.316 -9.414 -3.440 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.484 -10.403 -3.739 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.187 -11.511 -2.415 1.00 0.00 H new ATOM 626 N ARG B 22 1.799 -13.193 -3.813 1.00 0.00 N ATOM 627 CA ARG B 22 0.685 -13.891 -3.110 1.00 0.00 C ATOM 628 C ARG B 22 -0.630 -13.150 -3.367 1.00 0.00 C ATOM 629 O ARG B 22 -1.658 -13.481 -2.813 1.00 0.00 O ATOM 630 CB ARG B 22 0.971 -13.915 -1.607 1.00 0.00 C ATOM 631 CG ARG B 22 2.478 -14.039 -1.375 1.00 0.00 C ATOM 632 CD ARG B 22 2.738 -14.983 -0.200 1.00 0.00 C ATOM 633 NE ARG B 22 3.254 -16.284 -0.711 1.00 0.00 N ATOM 634 CZ ARG B 22 3.400 -17.293 0.103 1.00 0.00 C ATOM 635 NH1 ARG B 22 3.991 -17.123 1.253 1.00 0.00 N ATOM 636 NH2 ARG B 22 2.954 -18.473 -0.234 1.00 0.00 N ATOM 0 HA ARG B 22 0.603 -14.912 -3.484 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.594 -13.005 -1.140 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.451 -14.752 -1.141 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.965 -14.417 -2.274 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.907 -13.058 -1.169 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.459 -14.538 0.485 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.818 -15.141 0.364 1.00 0.00 H new ATOM 0 HE ARG B 22 3.493 -16.386 -1.697 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.339 -16.201 1.516 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.105 -17.912 1.889 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.492 -18.606 -1.133 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.068 -19.262 0.402 1.00 0.00 H new ATOM 650 N GLY B 23 -0.604 -12.149 -4.204 1.00 0.00 N ATOM 651 CA GLY B 23 -1.853 -11.389 -4.494 1.00 0.00 C ATOM 652 C GLY B 23 -1.837 -10.066 -3.723 1.00 0.00 C ATOM 653 O GLY B 23 -0.799 -9.593 -3.306 1.00 0.00 O ATOM 0 H GLY B 23 0.227 -11.825 -4.699 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.935 -11.198 -5.564 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.724 -11.978 -4.208 1.00 0.00 H new ATOM 657 N PHE B 24 -2.980 -9.466 -3.531 1.00 0.00 N ATOM 658 CA PHE B 24 -3.031 -8.179 -2.790 1.00 0.00 C ATOM 659 C PHE B 24 -4.476 -7.674 -2.756 1.00 0.00 C ATOM 660 O PHE B 24 -5.397 -8.378 -3.121 1.00 0.00 O ATOM 661 CB PHE B 24 -2.142 -7.156 -3.494 1.00 0.00 C ATOM 662 CG PHE B 24 -2.588 -7.004 -4.930 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.799 -6.366 -5.225 1.00 0.00 C ATOM 664 CD2 PHE B 24 -1.791 -7.507 -5.967 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.214 -6.229 -6.557 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.205 -7.371 -7.299 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.416 -6.732 -7.594 1.00 0.00 C ATOM 0 H PHE B 24 -3.881 -9.814 -3.857 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.675 -8.324 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.198 -6.196 -2.981 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.101 -7.477 -3.457 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.414 -5.979 -4.426 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.857 -8.000 -5.740 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.148 -5.736 -6.784 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.590 -7.759 -8.098 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.735 -6.627 -8.620 1.00 0.00 H new ATOM 677 N PHE B 25 -4.682 -6.465 -2.320 1.00 0.00 N ATOM 678 CA PHE B 25 -6.069 -5.921 -2.264 1.00 0.00 C ATOM 679 C PHE B 25 -6.074 -4.462 -2.729 1.00 0.00 C ATOM 680 O PHE B 25 -6.137 -3.546 -1.933 1.00 0.00 O ATOM 681 CB PHE B 25 -6.595 -6.003 -0.829 1.00 0.00 C ATOM 682 CG PHE B 25 -7.600 -7.161 -0.729 1.00 0.00 C ATOM 683 CD1 PHE B 25 -7.155 -8.478 -0.486 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.983 -6.926 -0.889 1.00 0.00 C ATOM 685 CE1 PHE B 25 -8.075 -9.531 -0.403 1.00 0.00 C ATOM 686 CE2 PHE B 25 -9.894 -7.986 -0.804 1.00 0.00 C ATOM 687 CZ PHE B 25 -9.440 -9.285 -0.561 1.00 0.00 C ATOM 0 H PHE B 25 -3.952 -5.829 -2.000 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.711 -6.509 -2.920 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.770 -6.160 -0.134 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.073 -5.064 -0.549 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.100 -8.675 -0.363 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.340 -5.924 -1.078 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.727 -10.536 -0.216 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.951 -7.799 -0.927 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.146 -10.100 -0.495 1.00 0.00 H new ATOM 697 N TYR B 26 -6.017 -4.242 -4.015 1.00 0.00 N ATOM 698 CA TYR B 26 -6.028 -2.846 -4.538 1.00 0.00 C ATOM 699 C TYR B 26 -7.462 -2.322 -4.535 1.00 0.00 C ATOM 700 O TYR B 26 -7.830 -1.482 -3.739 1.00 0.00 O ATOM 701 CB TYR B 26 -5.478 -2.829 -5.971 1.00 0.00 C ATOM 702 CG TYR B 26 -5.794 -1.474 -6.626 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.011 -0.323 -5.833 1.00 0.00 C ATOM 704 CD2 TYR B 26 -5.875 -1.359 -8.028 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.302 0.906 -6.437 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.167 -0.124 -8.623 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.379 1.005 -7.829 1.00 0.00 C ATOM 708 OH TYR B 26 -6.666 2.219 -8.420 1.00 0.00 O ATOM 0 H TYR B 26 -5.963 -4.970 -4.727 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.404 -2.213 -3.907 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.401 -2.997 -5.961 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.922 -3.638 -6.552 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.952 -0.393 -4.757 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.711 -2.228 -8.648 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.468 1.781 -5.825 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.228 -0.045 -9.698 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.681 2.113 -9.394 1.00 0.00 H new