USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= -0.192 K(o=-1.8,f=-0.5) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.377 K(o=-1.8,f=-0.5) USER MOD Set 1.3: A 18 ASN : amide:sc= -2.29! K(o=-1.8!,f=-0.5) USER MOD Set 1.4: A 19 TYR OH : rot 57:sc= 1.01 USER MOD Single : A 1 GLY N :NH3+ -172:sc= 0 (180deg=-0.0519) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0412 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -160:sc= -0.191 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.124 K(o=-0.12,f=-0.76) USER MOD Single : B 1 PHE N :NH3+ -140:sc= 0.797 (180deg=0.0898) USER MOD Single : B 3 ASN : amide:sc= -3.76! K(o=-3.8!,f=-1.5) USER MOD Single : B 4 GLN : amide:sc= -1.37 K(o=-1.4,f=-0.22) USER MOD Single : B 5 HIS : no HE2:sc= -2.68 K(o=-2.7,f=-7.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00725 USER MOD Single : B 10 HIS : no HD1:sc= -0.0334 X(o=-0.033,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.130 -6.670 -7.053 1.00 0.00 N ATOM 2 CA GLY A 1 1.049 -6.076 -8.417 1.00 0.00 C ATOM 3 C GLY A 1 1.704 -4.684 -8.455 1.00 0.00 C ATOM 4 O GLY A 1 2.460 -4.373 -9.354 1.00 0.00 O ATOM 0 H1 GLY A 1 0.805 -7.658 -7.085 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.114 -6.640 -6.719 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.527 -6.128 -6.402 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.542 -6.733 -9.133 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.005 -5.999 -8.722 1.00 0.00 H new ATOM 10 N ILE A 2 1.377 -3.898 -7.459 1.00 0.00 N ATOM 11 CA ILE A 2 1.910 -2.503 -7.339 1.00 0.00 C ATOM 12 C ILE A 2 2.932 -2.441 -6.175 1.00 0.00 C ATOM 13 O ILE A 2 2.756 -1.732 -5.205 1.00 0.00 O ATOM 14 CB ILE A 2 0.638 -1.612 -7.148 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.463 -2.029 -8.215 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.004 -0.120 -7.342 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.062 -1.679 -9.665 1.00 0.00 C ATOM 0 H ILE A 2 0.747 -4.171 -6.705 1.00 0.00 H new ATOM 0 HA ILE A 2 2.468 -2.151 -8.207 1.00 0.00 H new ATOM 0 HB ILE A 2 0.247 -1.756 -6.141 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.643 -3.102 -8.143 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.402 -1.531 -7.973 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.113 0.494 -7.207 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.757 0.168 -6.609 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.399 0.030 -8.347 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.854 -1.988 -10.346 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.091 -0.603 -9.751 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.861 -2.198 -9.923 1.00 0.00 H new ATOM 29 N VAL A 3 3.975 -3.206 -6.366 1.00 0.00 N ATOM 30 CA VAL A 3 5.118 -3.353 -5.407 1.00 0.00 C ATOM 31 C VAL A 3 6.382 -2.579 -5.850 1.00 0.00 C ATOM 32 O VAL A 3 7.159 -2.130 -5.028 1.00 0.00 O ATOM 33 CB VAL A 3 5.389 -4.887 -5.290 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.695 -5.473 -6.685 1.00 0.00 C ATOM 35 CG2 VAL A 3 6.573 -5.197 -4.359 1.00 0.00 C ATOM 0 H VAL A 3 4.087 -3.773 -7.206 1.00 0.00 H new ATOM 0 HA VAL A 3 4.859 -2.918 -4.442 1.00 0.00 H new ATOM 0 HB VAL A 3 4.491 -5.340 -4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.883 -6.543 -6.597 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.843 -5.307 -7.344 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.575 -4.983 -7.100 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.724 -6.275 -4.309 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.474 -4.722 -4.746 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.361 -4.813 -3.361 1.00 0.00 H new ATOM 45 N GLU A 4 6.551 -2.432 -7.142 1.00 0.00 N ATOM 46 CA GLU A 4 7.749 -1.697 -7.670 1.00 0.00 C ATOM 47 C GLU A 4 7.476 -0.183 -7.709 1.00 0.00 C ATOM 48 O GLU A 4 8.151 0.572 -8.382 1.00 0.00 O ATOM 49 CB GLU A 4 8.035 -2.261 -9.081 1.00 0.00 C ATOM 50 CG GLU A 4 6.944 -1.790 -10.073 1.00 0.00 C ATOM 51 CD GLU A 4 7.002 -2.639 -11.356 1.00 0.00 C ATOM 52 OE1 GLU A 4 6.580 -3.782 -11.263 1.00 0.00 O ATOM 53 OE2 GLU A 4 7.468 -2.107 -12.349 1.00 0.00 O ATOM 0 H GLU A 4 5.914 -2.788 -7.855 1.00 0.00 H new ATOM 0 HA GLU A 4 8.617 -1.839 -7.026 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.016 -1.929 -9.422 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.061 -3.350 -9.047 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.960 -1.877 -9.613 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.091 -0.738 -10.316 1.00 0.00 H new ATOM 60 N GLN A 5 6.469 0.171 -6.959 1.00 0.00 N ATOM 61 CA GLN A 5 5.994 1.569 -6.810 1.00 0.00 C ATOM 62 C GLN A 5 6.373 1.988 -5.388 1.00 0.00 C ATOM 63 O GLN A 5 6.949 3.034 -5.159 1.00 0.00 O ATOM 64 CB GLN A 5 4.475 1.564 -7.033 1.00 0.00 C ATOM 65 CG GLN A 5 3.882 2.987 -6.926 1.00 0.00 C ATOM 66 CD GLN A 5 2.400 2.910 -7.323 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.064 2.617 -8.453 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.479 3.157 -6.433 1.00 0.00 N ATOM 0 H GLN A 5 5.927 -0.498 -6.412 1.00 0.00 H new ATOM 0 HA GLN A 5 6.433 2.268 -7.522 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.252 1.149 -8.016 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.000 0.915 -6.297 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.986 3.369 -5.910 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.418 3.674 -7.581 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.744 3.404 -5.480 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.493 3.103 -6.690 1.00 0.00 H new ATOM 77 N CYS A 6 6.005 1.112 -4.484 1.00 0.00 N ATOM 78 CA CYS A 6 6.274 1.326 -3.036 1.00 0.00 C ATOM 79 C CYS A 6 7.418 0.600 -2.367 1.00 0.00 C ATOM 80 O CYS A 6 7.605 0.932 -1.218 1.00 0.00 O ATOM 81 CB CYS A 6 4.975 1.017 -2.240 1.00 0.00 C ATOM 82 SG CYS A 6 3.623 2.206 -2.434 1.00 0.00 S ATOM 0 H CYS A 6 5.520 0.241 -4.699 1.00 0.00 H new ATOM 0 HA CYS A 6 6.601 2.365 -3.013 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.613 0.034 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.228 0.954 -1.182 1.00 0.00 H new ATOM 87 N CYS A 7 8.163 -0.306 -2.962 1.00 0.00 N ATOM 88 CA CYS A 7 9.266 -0.940 -2.174 1.00 0.00 C ATOM 89 C CYS A 7 10.542 -0.561 -2.858 1.00 0.00 C ATOM 90 O CYS A 7 11.574 -0.414 -2.230 1.00 0.00 O ATOM 91 CB CYS A 7 9.147 -2.449 -2.141 1.00 0.00 C ATOM 92 SG CYS A 7 10.234 -3.185 -0.894 1.00 0.00 S ATOM 0 H CYS A 7 8.060 -0.624 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 7 9.226 -0.596 -1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.114 -2.727 -1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 7 9.394 -2.854 -3.122 1.00 0.00 H new ATOM 97 N THR A 8 10.419 -0.419 -4.151 1.00 0.00 N ATOM 98 CA THR A 8 11.601 -0.024 -4.947 1.00 0.00 C ATOM 99 C THR A 8 11.908 1.452 -4.579 1.00 0.00 C ATOM 100 O THR A 8 12.963 1.978 -4.875 1.00 0.00 O ATOM 101 CB THR A 8 11.257 -0.175 -6.448 1.00 0.00 C ATOM 102 OG1 THR A 8 11.073 -1.575 -6.612 1.00 0.00 O ATOM 103 CG2 THR A 8 12.466 0.196 -7.327 1.00 0.00 C ATOM 0 H THR A 8 9.558 -0.559 -4.680 1.00 0.00 H new ATOM 0 HA THR A 8 12.473 -0.645 -4.741 1.00 0.00 H new ATOM 0 HB THR A 8 10.408 0.450 -6.723 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.847 -1.768 -7.546 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.200 0.082 -8.378 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.752 1.230 -7.135 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.303 -0.461 -7.091 1.00 0.00 H new ATOM 111 N SER A 9 10.937 2.046 -3.924 1.00 0.00 N ATOM 112 CA SER A 9 10.977 3.466 -3.454 1.00 0.00 C ATOM 113 C SER A 9 10.129 3.582 -2.184 1.00 0.00 C ATOM 114 O SER A 9 9.794 2.580 -1.581 1.00 0.00 O ATOM 115 CB SER A 9 10.425 4.362 -4.577 1.00 0.00 C ATOM 116 OG SER A 9 11.495 4.456 -5.507 1.00 0.00 O ATOM 0 H SER A 9 10.067 1.570 -3.684 1.00 0.00 H new ATOM 0 HA SER A 9 11.994 3.781 -3.222 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.537 3.925 -5.034 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.139 5.343 -4.199 1.00 0.00 H new ATOM 0 HG SER A 9 11.222 5.016 -6.264 1.00 0.00 H new ATOM 122 N ILE A 10 9.799 4.795 -1.818 1.00 0.00 N ATOM 123 CA ILE A 10 8.975 5.016 -0.595 1.00 0.00 C ATOM 124 C ILE A 10 7.494 5.162 -1.009 1.00 0.00 C ATOM 125 O ILE A 10 6.610 4.720 -0.305 1.00 0.00 O ATOM 126 CB ILE A 10 9.383 6.339 0.155 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.780 6.960 -0.224 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.369 6.027 1.668 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.991 6.118 0.165 1.00 0.00 C ATOM 0 H ILE A 10 10.067 5.644 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 10 9.134 4.165 0.067 1.00 0.00 H new ATOM 0 HB ILE A 10 8.661 7.095 -0.151 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.805 7.128 -1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.868 7.936 0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.647 6.921 2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.369 5.710 1.965 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.081 5.230 1.882 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.904 6.631 -0.138 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.000 5.970 1.245 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.936 5.150 -0.333 1.00 0.00 H new ATOM 141 N CYS A 11 7.294 5.793 -2.140 1.00 0.00 N ATOM 142 CA CYS A 11 5.935 6.060 -2.749 1.00 0.00 C ATOM 143 C CYS A 11 5.204 7.087 -1.854 1.00 0.00 C ATOM 144 O CYS A 11 5.768 7.499 -0.858 1.00 0.00 O ATOM 145 CB CYS A 11 5.186 4.678 -2.884 1.00 0.00 C ATOM 146 SG CYS A 11 4.293 3.884 -1.526 1.00 0.00 S ATOM 0 H CYS A 11 8.061 6.158 -2.704 1.00 0.00 H new ATOM 0 HA CYS A 11 5.990 6.493 -3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.467 4.798 -3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.931 3.958 -3.223 1.00 0.00 H new ATOM 151 N SER A 12 3.998 7.483 -2.192 1.00 0.00 N ATOM 152 CA SER A 12 3.290 8.494 -1.325 1.00 0.00 C ATOM 153 C SER A 12 1.991 8.024 -0.659 1.00 0.00 C ATOM 154 O SER A 12 1.439 6.991 -0.980 1.00 0.00 O ATOM 155 CB SER A 12 2.971 9.733 -2.178 1.00 0.00 C ATOM 156 OG SER A 12 1.796 9.403 -2.904 1.00 0.00 O ATOM 0 H SER A 12 3.480 7.162 -3.010 1.00 0.00 H new ATOM 0 HA SER A 12 3.980 8.696 -0.505 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.811 10.610 -1.551 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.795 9.968 -2.851 1.00 0.00 H new ATOM 0 HG SER A 12 1.715 9.995 -3.681 1.00 0.00 H new ATOM 162 N LEU A 13 1.534 8.851 0.251 1.00 0.00 N ATOM 163 CA LEU A 13 0.274 8.556 1.008 1.00 0.00 C ATOM 164 C LEU A 13 -1.013 8.827 0.203 1.00 0.00 C ATOM 165 O LEU A 13 -2.111 8.836 0.725 1.00 0.00 O ATOM 166 CB LEU A 13 0.279 9.395 2.297 1.00 0.00 C ATOM 167 CG LEU A 13 0.076 10.936 2.106 1.00 0.00 C ATOM 168 CD1 LEU A 13 -0.079 11.574 3.510 1.00 0.00 C ATOM 169 CD2 LEU A 13 1.292 11.616 1.424 1.00 0.00 C ATOM 0 H LEU A 13 1.986 9.729 0.505 1.00 0.00 H new ATOM 0 HA LEU A 13 0.263 7.488 1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.507 9.022 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.227 9.233 2.810 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.800 11.080 1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.222 12.650 3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.942 11.140 4.014 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.819 11.382 4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.099 12.683 1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.182 11.469 2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.451 11.175 0.440 1.00 0.00 H new ATOM 181 N TYR A 14 -0.800 9.030 -1.065 1.00 0.00 N ATOM 182 CA TYR A 14 -1.871 9.300 -2.077 1.00 0.00 C ATOM 183 C TYR A 14 -1.881 7.969 -2.785 1.00 0.00 C ATOM 184 O TYR A 14 -2.885 7.304 -2.910 1.00 0.00 O ATOM 185 CB TYR A 14 -1.455 10.381 -3.081 1.00 0.00 C ATOM 186 CG TYR A 14 -2.361 10.332 -4.333 1.00 0.00 C ATOM 187 CD1 TYR A 14 -3.742 10.267 -4.248 1.00 0.00 C ATOM 188 CD2 TYR A 14 -1.779 10.356 -5.585 1.00 0.00 C ATOM 189 CE1 TYR A 14 -4.517 10.221 -5.392 1.00 0.00 C ATOM 190 CE2 TYR A 14 -2.551 10.309 -6.726 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.925 10.243 -6.638 1.00 0.00 C ATOM 192 OH TYR A 14 -4.697 10.197 -7.780 1.00 0.00 O ATOM 0 H TYR A 14 0.136 9.019 -1.470 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.811 9.644 -1.646 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.521 11.364 -2.615 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.415 10.235 -3.371 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.218 10.252 -3.279 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.704 10.412 -5.671 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.593 10.168 -5.310 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.076 10.324 -7.696 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.116 10.222 -8.569 1.00 0.00 H new ATOM 202 N GLN A 15 -0.711 7.634 -3.250 1.00 0.00 N ATOM 203 CA GLN A 15 -0.545 6.344 -3.969 1.00 0.00 C ATOM 204 C GLN A 15 -1.160 5.222 -3.136 1.00 0.00 C ATOM 205 O GLN A 15 -1.940 4.442 -3.648 1.00 0.00 O ATOM 206 CB GLN A 15 0.958 6.141 -4.225 1.00 0.00 C ATOM 207 CG GLN A 15 1.415 7.195 -5.281 1.00 0.00 C ATOM 208 CD GLN A 15 0.595 7.057 -6.583 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.329 5.971 -7.059 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.170 8.132 -7.189 1.00 0.00 N ATOM 0 H GLN A 15 0.135 8.197 -3.163 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.060 6.343 -4.930 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.521 6.260 -3.300 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.150 5.131 -4.587 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.295 8.199 -4.875 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.475 7.064 -5.498 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.383 9.052 -6.804 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.376 8.052 -8.047 1.00 0.00 H new ATOM 219 N LEU A 16 -0.792 5.176 -1.884 1.00 0.00 N ATOM 220 CA LEU A 16 -1.330 4.128 -0.946 1.00 0.00 C ATOM 221 C LEU A 16 -2.857 3.991 -1.103 1.00 0.00 C ATOM 222 O LEU A 16 -3.395 2.902 -1.117 1.00 0.00 O ATOM 223 CB LEU A 16 -0.969 4.520 0.522 1.00 0.00 C ATOM 224 CG LEU A 16 0.205 3.669 1.112 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.149 2.169 1.166 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.491 3.857 0.298 1.00 0.00 C ATOM 0 H LEU A 16 -0.132 5.827 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.879 3.166 -1.187 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.697 5.575 0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.850 4.399 1.152 1.00 0.00 H new ATOM 0 HG LEU A 16 0.369 4.026 2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.691 1.612 1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.027 2.025 1.796 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.361 1.809 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.288 3.253 0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.319 3.544 -0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.782 4.907 0.314 1.00 0.00 H new ATOM 238 N GLU A 17 -3.496 5.127 -1.215 1.00 0.00 N ATOM 239 CA GLU A 17 -4.989 5.174 -1.382 1.00 0.00 C ATOM 240 C GLU A 17 -5.409 4.230 -2.522 1.00 0.00 C ATOM 241 O GLU A 17 -6.337 3.461 -2.383 1.00 0.00 O ATOM 242 CB GLU A 17 -5.436 6.611 -1.723 1.00 0.00 C ATOM 243 CG GLU A 17 -5.030 7.532 -0.552 1.00 0.00 C ATOM 244 CD GLU A 17 -5.315 9.025 -0.832 1.00 0.00 C ATOM 245 OE1 GLU A 17 -5.964 9.336 -1.818 1.00 0.00 O ATOM 246 OE2 GLU A 17 -4.847 9.800 -0.013 1.00 0.00 O ATOM 0 H GLU A 17 -3.043 6.041 -1.198 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.460 4.860 -0.451 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.969 6.945 -2.649 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.514 6.647 -1.879 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.567 7.227 0.346 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.967 7.403 -0.347 1.00 0.00 H new ATOM 253 N ASN A 18 -4.688 4.351 -3.612 1.00 0.00 N ATOM 254 CA ASN A 18 -4.944 3.513 -4.839 1.00 0.00 C ATOM 255 C ASN A 18 -4.931 1.978 -4.626 1.00 0.00 C ATOM 256 O ASN A 18 -5.130 1.254 -5.585 1.00 0.00 O ATOM 257 CB ASN A 18 -3.894 3.815 -5.944 1.00 0.00 C ATOM 258 CG ASN A 18 -3.809 5.315 -6.251 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.796 6.015 -6.356 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.633 5.851 -6.414 1.00 0.00 N ATOM 0 H ASN A 18 -3.915 5.009 -3.709 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.957 3.798 -5.124 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.916 3.453 -5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.155 3.272 -6.852 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.551 6.845 -6.627 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.794 5.277 -6.329 1.00 0.00 H new ATOM 267 N TYR A 19 -4.704 1.502 -3.421 1.00 0.00 N ATOM 268 CA TYR A 19 -4.695 0.015 -3.186 1.00 0.00 C ATOM 269 C TYR A 19 -5.930 -0.297 -2.292 1.00 0.00 C ATOM 270 O TYR A 19 -5.838 -1.024 -1.323 1.00 0.00 O ATOM 271 CB TYR A 19 -3.412 -0.443 -2.421 1.00 0.00 C ATOM 272 CG TYR A 19 -2.043 -0.006 -2.999 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.712 1.319 -3.248 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.072 -0.966 -3.236 1.00 0.00 C ATOM 275 CE1 TYR A 19 -0.453 1.662 -3.714 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.170 -0.622 -3.695 1.00 0.00 C ATOM 277 CZ TYR A 19 0.497 0.689 -3.937 1.00 0.00 C ATOM 278 OH TYR A 19 1.765 0.999 -4.382 1.00 0.00 O ATOM 0 H TYR A 19 -4.526 2.073 -2.595 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.718 -0.506 -4.143 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.479 -0.072 -1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.423 -1.532 -2.367 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.446 2.093 -3.076 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.300 -2.006 -3.055 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.215 2.698 -3.904 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.905 -1.394 -3.870 1.00 0.00 H new ATOM 0 HH TYR A 19 2.188 1.624 -3.756 1.00 0.00 H new ATOM 288 N CYS A 20 -7.054 0.276 -2.654 1.00 0.00 N ATOM 289 CA CYS A 20 -8.346 0.106 -1.931 1.00 0.00 C ATOM 290 C CYS A 20 -9.433 -0.382 -2.906 1.00 0.00 C ATOM 291 O CYS A 20 -9.111 -0.858 -3.975 1.00 0.00 O ATOM 292 CB CYS A 20 -8.706 1.495 -1.307 1.00 0.00 C ATOM 293 SG CYS A 20 -9.966 1.605 -0.013 1.00 0.00 S ATOM 0 H CYS A 20 -7.124 0.887 -3.468 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.270 -0.644 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.786 1.916 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.021 2.145 -2.123 1.00 0.00 H new ATOM 298 N ASN A 21 -10.673 -0.248 -2.490 1.00 0.00 N ATOM 299 CA ASN A 21 -11.882 -0.662 -3.291 1.00 0.00 C ATOM 300 C ASN A 21 -11.616 -1.639 -4.441 1.00 0.00 C ATOM 301 O ASN A 21 -12.120 -2.742 -4.467 1.00 0.00 O ATOM 302 CB ASN A 21 -12.551 0.604 -3.864 1.00 0.00 C ATOM 303 CG ASN A 21 -13.119 1.457 -2.710 1.00 0.00 C ATOM 304 OD1 ASN A 21 -12.392 2.008 -1.907 1.00 0.00 O ATOM 305 ND2 ASN A 21 -14.414 1.592 -2.590 1.00 0.00 N ATOM 0 H ASN A 21 -10.909 0.152 -1.582 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.521 -1.203 -2.593 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.826 1.184 -4.435 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.350 0.326 -4.551 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.800 2.153 -1.831 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.038 1.136 -3.256 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 0.146 10.387 8.127 1.00 0.00 N ATOM 314 CA PHE B 1 1.259 9.414 8.318 1.00 0.00 C ATOM 315 C PHE B 1 2.285 9.527 7.174 1.00 0.00 C ATOM 316 O PHE B 1 2.109 10.311 6.260 1.00 0.00 O ATOM 317 CB PHE B 1 0.631 7.985 8.400 1.00 0.00 C ATOM 318 CG PHE B 1 -0.141 7.643 7.114 1.00 0.00 C ATOM 319 CD1 PHE B 1 0.539 7.134 6.037 1.00 0.00 C ATOM 320 CD2 PHE B 1 -1.501 7.847 7.009 1.00 0.00 C ATOM 321 CE1 PHE B 1 -0.090 6.824 4.860 1.00 0.00 C ATOM 322 CE2 PHE B 1 -2.157 7.541 5.831 1.00 0.00 C ATOM 323 CZ PHE B 1 -1.453 7.029 4.751 1.00 0.00 C ATOM 0 H1 PHE B 1 -0.115 10.800 9.045 1.00 0.00 H new ATOM 0 H2 PHE B 1 0.453 11.143 7.482 1.00 0.00 H new ATOM 0 H3 PHE B 1 -0.677 9.898 7.721 1.00 0.00 H new ATOM 0 HA PHE B 1 1.802 9.626 9.239 1.00 0.00 H new ATOM 0 HB2 PHE B 1 1.417 7.248 8.562 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -0.041 7.928 9.257 1.00 0.00 H new ATOM 0 HD1 PHE B 1 1.604 6.973 6.119 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -2.054 8.246 7.847 1.00 0.00 H new ATOM 0 HE1 PHE B 1 0.471 6.425 4.028 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -3.222 7.701 5.751 1.00 0.00 H new ATOM 0 HZ PHE B 1 -1.966 6.792 3.831 1.00 0.00 H new ATOM 335 N VAL B 2 3.324 8.735 7.266 1.00 0.00 N ATOM 336 CA VAL B 2 4.415 8.723 6.240 1.00 0.00 C ATOM 337 C VAL B 2 4.476 7.376 5.500 1.00 0.00 C ATOM 338 O VAL B 2 3.620 6.534 5.659 1.00 0.00 O ATOM 339 CB VAL B 2 5.775 9.006 6.941 1.00 0.00 C ATOM 340 CG1 VAL B 2 5.803 10.433 7.522 1.00 0.00 C ATOM 341 CG2 VAL B 2 6.024 7.992 8.079 1.00 0.00 C ATOM 0 H VAL B 2 3.466 8.077 8.032 1.00 0.00 H new ATOM 0 HA VAL B 2 4.206 9.497 5.501 1.00 0.00 H new ATOM 0 HB VAL B 2 6.560 8.907 6.191 1.00 0.00 H new ATOM 0 HG11 VAL B 2 6.763 10.609 8.007 1.00 0.00 H new ATOM 0 HG12 VAL B 2 5.665 11.156 6.718 1.00 0.00 H new ATOM 0 HG13 VAL B 2 5.001 10.544 8.252 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.980 8.208 8.556 1.00 0.00 H new ATOM 0 HG22 VAL B 2 5.225 8.069 8.816 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.043 6.982 7.669 1.00 0.00 H new ATOM 351 N ASN B 3 5.499 7.204 4.707 1.00 0.00 N ATOM 352 CA ASN B 3 5.645 5.927 3.930 1.00 0.00 C ATOM 353 C ASN B 3 6.890 5.083 4.283 1.00 0.00 C ATOM 354 O ASN B 3 7.786 5.537 4.967 1.00 0.00 O ATOM 355 CB ASN B 3 5.682 6.286 2.435 1.00 0.00 C ATOM 356 CG ASN B 3 4.346 6.902 1.999 1.00 0.00 C ATOM 357 OD1 ASN B 3 3.928 7.950 2.450 1.00 0.00 O ATOM 358 ND2 ASN B 3 3.641 6.266 1.109 1.00 0.00 N ATOM 0 H ASN B 3 6.242 7.888 4.560 1.00 0.00 H new ATOM 0 HA ASN B 3 4.792 5.301 4.193 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.493 6.988 2.243 1.00 0.00 H new ATOM 0 HB3 ASN B 3 5.888 5.393 1.845 1.00 0.00 H new ATOM 0 HD21 ASN B 3 2.748 6.648 0.797 1.00 0.00 H new ATOM 0 HD22 ASN B 3 3.981 5.385 0.723 1.00 0.00 H new ATOM 365 N GLN B 4 6.876 3.867 3.783 1.00 0.00 N ATOM 366 CA GLN B 4 7.969 2.849 3.973 1.00 0.00 C ATOM 367 C GLN B 4 8.084 2.083 2.633 1.00 0.00 C ATOM 368 O GLN B 4 7.348 2.359 1.703 1.00 0.00 O ATOM 369 CB GLN B 4 7.561 1.874 5.139 1.00 0.00 C ATOM 370 CG GLN B 4 8.601 0.727 5.407 1.00 0.00 C ATOM 371 CD GLN B 4 10.002 1.281 5.726 1.00 0.00 C ATOM 372 OE1 GLN B 4 10.178 2.072 6.632 1.00 0.00 O ATOM 373 NE2 GLN B 4 11.029 0.892 5.014 1.00 0.00 N ATOM 0 H GLN B 4 6.103 3.519 3.216 1.00 0.00 H new ATOM 0 HA GLN B 4 8.922 3.308 4.236 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.430 2.453 6.053 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.595 1.427 4.904 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.256 0.112 6.239 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.658 0.078 4.533 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.898 0.229 4.250 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.960 1.252 5.223 1.00 0.00 H new ATOM 382 N HIS B 5 8.998 1.145 2.576 1.00 0.00 N ATOM 383 CA HIS B 5 9.170 0.351 1.324 1.00 0.00 C ATOM 384 C HIS B 5 8.364 -0.938 1.554 1.00 0.00 C ATOM 385 O HIS B 5 8.521 -1.611 2.555 1.00 0.00 O ATOM 386 CB HIS B 5 10.657 0.028 1.083 1.00 0.00 C ATOM 387 CG HIS B 5 11.421 1.330 0.884 1.00 0.00 C ATOM 388 ND1 HIS B 5 12.155 1.576 -0.148 1.00 0.00 N ATOM 389 CD2 HIS B 5 11.522 2.476 1.658 1.00 0.00 C ATOM 390 CE1 HIS B 5 12.678 2.751 -0.044 1.00 0.00 C ATOM 391 NE2 HIS B 5 12.310 3.349 1.065 1.00 0.00 N ATOM 0 H HIS B 5 9.628 0.897 3.339 1.00 0.00 H new ATOM 0 HA HIS B 5 8.826 0.896 0.445 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.065 -0.522 1.931 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.766 -0.610 0.206 1.00 0.00 H new ATOM 0 HD1 HIS B 5 12.300 0.937 -0.930 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.028 2.630 2.606 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.337 3.189 -0.779 1.00 0.00 H new ATOM 399 N LEU B 6 7.526 -1.239 0.594 1.00 0.00 N ATOM 400 CA LEU B 6 6.638 -2.442 0.642 1.00 0.00 C ATOM 401 C LEU B 6 6.892 -3.628 -0.308 1.00 0.00 C ATOM 402 O LEU B 6 6.293 -3.696 -1.363 1.00 0.00 O ATOM 403 CB LEU B 6 5.208 -1.943 0.425 1.00 0.00 C ATOM 404 CG LEU B 6 4.778 -0.886 1.472 1.00 0.00 C ATOM 405 CD1 LEU B 6 3.340 -0.428 1.154 1.00 0.00 C ATOM 406 CD2 LEU B 6 4.835 -1.501 2.894 1.00 0.00 C ATOM 0 H LEU B 6 7.417 -0.679 -0.252 1.00 0.00 H new ATOM 0 HA LEU B 6 6.855 -2.885 1.614 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.125 -1.514 -0.574 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.522 -2.789 0.466 1.00 0.00 H new ATOM 0 HG LEU B 6 5.453 -0.031 1.434 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.025 0.317 1.885 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.309 0.008 0.155 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.667 -1.285 1.197 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.532 -0.753 3.626 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.161 -2.356 2.948 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.853 -1.827 3.109 1.00 0.00 H new ATOM 418 N CYS B 7 7.767 -4.530 0.055 1.00 0.00 N ATOM 419 CA CYS B 7 8.042 -5.709 -0.832 1.00 0.00 C ATOM 420 C CYS B 7 7.140 -6.887 -0.420 1.00 0.00 C ATOM 421 O CYS B 7 7.277 -7.463 0.641 1.00 0.00 O ATOM 422 CB CYS B 7 9.530 -6.092 -0.709 1.00 0.00 C ATOM 423 SG CYS B 7 10.698 -5.023 -1.587 1.00 0.00 S ATOM 0 H CYS B 7 8.303 -4.505 0.923 1.00 0.00 H new ATOM 0 HA CYS B 7 7.825 -5.457 -1.870 1.00 0.00 H new ATOM 0 HB2 CYS B 7 9.797 -6.098 0.348 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.654 -7.111 -1.075 1.00 0.00 H new ATOM 428 N GLY B 8 6.236 -7.178 -1.326 1.00 0.00 N ATOM 429 CA GLY B 8 5.217 -8.272 -1.203 1.00 0.00 C ATOM 430 C GLY B 8 4.592 -8.495 0.183 1.00 0.00 C ATOM 431 O GLY B 8 3.462 -8.104 0.397 1.00 0.00 O ATOM 0 H GLY B 8 6.161 -6.665 -2.204 1.00 0.00 H new ATOM 0 HA2 GLY B 8 4.412 -8.065 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY B 8 5.683 -9.206 -1.518 1.00 0.00 H new ATOM 435 N SER B 9 5.318 -9.097 1.090 1.00 0.00 N ATOM 436 CA SER B 9 4.777 -9.352 2.466 1.00 0.00 C ATOM 437 C SER B 9 4.696 -8.081 3.291 1.00 0.00 C ATOM 438 O SER B 9 4.006 -8.057 4.294 1.00 0.00 O ATOM 439 CB SER B 9 5.686 -10.373 3.151 1.00 0.00 C ATOM 440 OG SER B 9 6.992 -9.805 3.091 1.00 0.00 O ATOM 0 H SER B 9 6.271 -9.427 0.938 1.00 0.00 H new ATOM 0 HA SER B 9 3.760 -9.735 2.382 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.378 -10.546 4.182 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.651 -11.336 2.642 1.00 0.00 H new ATOM 0 HG SER B 9 7.632 -10.412 3.518 1.00 0.00 H new ATOM 446 N HIS B 10 5.396 -7.066 2.866 1.00 0.00 N ATOM 447 CA HIS B 10 5.323 -5.804 3.635 1.00 0.00 C ATOM 448 C HIS B 10 4.121 -5.117 3.013 1.00 0.00 C ATOM 449 O HIS B 10 3.356 -4.500 3.723 1.00 0.00 O ATOM 450 CB HIS B 10 6.461 -4.881 3.425 1.00 0.00 C ATOM 451 CG HIS B 10 7.744 -5.369 4.123 1.00 0.00 C ATOM 452 ND1 HIS B 10 8.864 -4.722 4.118 1.00 0.00 N ATOM 453 CD2 HIS B 10 8.009 -6.504 4.869 1.00 0.00 C ATOM 454 CE1 HIS B 10 9.752 -5.382 4.790 1.00 0.00 C ATOM 455 NE2 HIS B 10 9.262 -6.497 5.277 1.00 0.00 N ATOM 0 H HIS B 10 5.998 -7.058 2.043 1.00 0.00 H new ATOM 0 HA HIS B 10 5.297 -6.026 4.702 1.00 0.00 H new ATOM 0 HB2 HIS B 10 6.649 -4.776 2.356 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.199 -3.892 3.801 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.293 -7.283 5.085 1.00 0.00 H new ATOM 0 HE1 HIS B 10 10.771 -5.055 4.932 1.00 0.00 H new ATOM 0 HE2 HIS B 10 9.741 -7.198 5.842 1.00 0.00 H new ATOM 463 N LEU B 11 3.985 -5.216 1.712 1.00 0.00 N ATOM 464 CA LEU B 11 2.818 -4.582 1.030 1.00 0.00 C ATOM 465 C LEU B 11 1.570 -4.919 1.799 1.00 0.00 C ATOM 466 O LEU B 11 0.914 -4.023 2.263 1.00 0.00 O ATOM 467 CB LEU B 11 2.634 -5.119 -0.383 1.00 0.00 C ATOM 468 CG LEU B 11 3.139 -4.191 -1.458 1.00 0.00 C ATOM 469 CD1 LEU B 11 2.865 -4.838 -2.824 1.00 0.00 C ATOM 470 CD2 LEU B 11 2.468 -2.799 -1.397 1.00 0.00 C ATOM 0 H LEU B 11 4.632 -5.708 1.096 1.00 0.00 H new ATOM 0 HA LEU B 11 2.999 -3.508 0.987 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.152 -6.074 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.575 -5.314 -0.552 1.00 0.00 H new ATOM 0 HG LEU B 11 4.207 -4.037 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.224 -4.181 -3.616 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.383 -5.795 -2.884 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.793 -4.998 -2.943 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.866 -2.168 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.391 -2.908 -1.525 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.673 -2.338 -0.431 1.00 0.00 H new ATOM 482 N VAL B 12 1.319 -6.196 1.897 1.00 0.00 N ATOM 483 CA VAL B 12 0.121 -6.732 2.624 1.00 0.00 C ATOM 484 C VAL B 12 -0.015 -6.294 4.083 1.00 0.00 C ATOM 485 O VAL B 12 -0.982 -6.674 4.710 1.00 0.00 O ATOM 486 CB VAL B 12 0.132 -8.294 2.546 1.00 0.00 C ATOM 487 CG1 VAL B 12 -0.344 -8.715 1.143 1.00 0.00 C ATOM 488 CG2 VAL B 12 1.478 -8.864 2.833 1.00 0.00 C ATOM 0 H VAL B 12 1.913 -6.918 1.490 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.744 -6.303 2.118 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.540 -8.686 3.310 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.343 -9.803 1.070 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.354 -8.341 0.974 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.327 -8.300 0.391 1.00 0.00 H new ATOM 0 HG21 VAL B 12 1.434 -9.951 2.767 1.00 0.00 H new ATOM 0 HG22 VAL B 12 2.196 -8.485 2.106 1.00 0.00 H new ATOM 0 HG23 VAL B 12 1.790 -8.574 3.836 1.00 0.00 H new ATOM 498 N GLU B 13 0.917 -5.519 4.601 1.00 0.00 N ATOM 499 CA GLU B 13 0.811 -5.080 6.005 1.00 0.00 C ATOM 500 C GLU B 13 0.456 -3.623 5.867 1.00 0.00 C ATOM 501 O GLU B 13 -0.248 -3.093 6.704 1.00 0.00 O ATOM 502 CB GLU B 13 2.195 -5.360 6.712 1.00 0.00 C ATOM 503 CG GLU B 13 2.340 -4.576 8.049 1.00 0.00 C ATOM 504 CD GLU B 13 2.649 -3.068 7.824 1.00 0.00 C ATOM 505 OE1 GLU B 13 3.112 -2.708 6.747 1.00 0.00 O ATOM 506 OE2 GLU B 13 2.398 -2.349 8.777 1.00 0.00 O ATOM 0 H GLU B 13 1.739 -5.181 4.100 1.00 0.00 H new ATOM 0 HA GLU B 13 0.072 -5.591 6.623 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.292 -6.428 6.906 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.007 -5.083 6.040 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.420 -4.673 8.625 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.137 -5.022 8.644 1.00 0.00 H new ATOM 513 N ALA B 14 0.946 -3.018 4.814 1.00 0.00 N ATOM 514 CA ALA B 14 0.644 -1.586 4.587 1.00 0.00 C ATOM 515 C ALA B 14 -0.521 -1.517 3.583 1.00 0.00 C ATOM 516 O ALA B 14 -0.999 -0.445 3.269 1.00 0.00 O ATOM 517 CB ALA B 14 1.879 -0.891 4.015 1.00 0.00 C ATOM 0 H ALA B 14 1.538 -3.457 4.109 1.00 0.00 H new ATOM 0 HA ALA B 14 0.372 -1.088 5.518 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.658 0.163 3.847 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.706 -0.981 4.719 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.155 -1.359 3.070 1.00 0.00 H new ATOM 523 N LEU B 15 -0.934 -2.678 3.119 1.00 0.00 N ATOM 524 CA LEU B 15 -2.056 -2.782 2.141 1.00 0.00 C ATOM 525 C LEU B 15 -3.323 -3.074 2.920 1.00 0.00 C ATOM 526 O LEU B 15 -4.404 -2.799 2.440 1.00 0.00 O ATOM 527 CB LEU B 15 -1.679 -3.899 1.166 1.00 0.00 C ATOM 528 CG LEU B 15 -2.828 -4.531 0.329 1.00 0.00 C ATOM 529 CD1 LEU B 15 -3.592 -3.528 -0.522 1.00 0.00 C ATOM 530 CD2 LEU B 15 -2.197 -5.584 -0.602 1.00 0.00 C ATOM 0 H LEU B 15 -0.527 -3.574 3.387 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.230 -1.869 1.572 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.934 -3.506 0.474 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.198 -4.695 1.734 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.549 -4.957 1.027 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.376 -4.044 -1.076 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.040 -2.771 0.122 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.908 -3.049 -1.223 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.976 -6.049 -1.206 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.470 -5.103 -1.256 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.698 -6.346 -0.004 1.00 0.00 H new ATOM 542 N TYR B 16 -3.174 -3.617 4.099 1.00 0.00 N ATOM 543 CA TYR B 16 -4.402 -3.899 4.883 1.00 0.00 C ATOM 544 C TYR B 16 -4.628 -2.646 5.697 1.00 0.00 C ATOM 545 O TYR B 16 -5.726 -2.119 5.733 1.00 0.00 O ATOM 546 CB TYR B 16 -4.214 -5.094 5.842 1.00 0.00 C ATOM 547 CG TYR B 16 -5.625 -5.165 6.424 1.00 0.00 C ATOM 548 CD1 TYR B 16 -6.601 -5.772 5.674 1.00 0.00 C ATOM 549 CD2 TYR B 16 -5.956 -4.591 7.632 1.00 0.00 C ATOM 550 CE1 TYR B 16 -7.897 -5.808 6.090 1.00 0.00 C ATOM 551 CE2 TYR B 16 -7.270 -4.627 8.066 1.00 0.00 C ATOM 552 CZ TYR B 16 -8.248 -5.238 7.296 1.00 0.00 C ATOM 553 OH TYR B 16 -9.559 -5.266 7.729 1.00 0.00 O ATOM 0 H TYR B 16 -2.288 -3.868 4.537 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.234 -4.154 4.226 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.927 -6.008 5.323 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.455 -4.908 6.602 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.335 -6.231 4.733 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -5.196 -4.117 8.236 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -8.649 -6.282 5.477 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -7.535 -4.176 9.011 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.626 -4.820 8.599 1.00 0.00 H new ATOM 563 N LEU B 17 -3.561 -2.230 6.327 1.00 0.00 N ATOM 564 CA LEU B 17 -3.595 -1.007 7.169 1.00 0.00 C ATOM 565 C LEU B 17 -4.177 0.139 6.308 1.00 0.00 C ATOM 566 O LEU B 17 -4.667 1.107 6.854 1.00 0.00 O ATOM 567 CB LEU B 17 -2.146 -0.712 7.637 1.00 0.00 C ATOM 568 CG LEU B 17 -2.099 -0.278 9.139 1.00 0.00 C ATOM 569 CD1 LEU B 17 -2.964 0.964 9.412 1.00 0.00 C ATOM 570 CD2 LEU B 17 -2.557 -1.434 10.077 1.00 0.00 C ATOM 0 H LEU B 17 -2.655 -2.697 6.290 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.221 -1.123 8.054 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.530 -1.600 7.496 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.717 0.075 7.017 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.059 -0.029 9.351 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.900 1.227 10.468 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.605 1.797 8.808 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -4.001 0.749 9.154 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.513 -1.100 11.114 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -3.580 -1.719 9.831 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.899 -2.293 9.944 1.00 0.00 H new ATOM 582 N VAL B 18 -4.122 0.004 4.994 1.00 0.00 N ATOM 583 CA VAL B 18 -4.678 1.082 4.123 1.00 0.00 C ATOM 584 C VAL B 18 -6.083 0.700 3.650 1.00 0.00 C ATOM 585 O VAL B 18 -7.019 1.447 3.865 1.00 0.00 O ATOM 586 CB VAL B 18 -3.725 1.324 2.886 1.00 0.00 C ATOM 587 CG1 VAL B 18 -3.913 0.362 1.708 1.00 0.00 C ATOM 588 CG2 VAL B 18 -3.918 2.767 2.375 1.00 0.00 C ATOM 0 H VAL B 18 -3.722 -0.795 4.502 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.743 2.006 4.697 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.718 1.141 3.261 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -3.210 0.617 0.915 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.730 -0.660 2.040 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -4.932 0.444 1.330 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.263 2.941 1.521 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.955 2.910 2.072 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.672 3.471 3.170 1.00 0.00 H new ATOM 598 N CYS B 19 -6.188 -0.446 3.027 1.00 0.00 N ATOM 599 CA CYS B 19 -7.506 -0.914 2.518 1.00 0.00 C ATOM 600 C CYS B 19 -7.507 -2.342 2.074 1.00 0.00 C ATOM 601 O CYS B 19 -8.091 -3.179 2.739 1.00 0.00 O ATOM 602 CB CYS B 19 -7.931 0.014 1.329 1.00 0.00 C ATOM 603 SG CYS B 19 -8.812 1.563 1.644 1.00 0.00 S ATOM 0 H CYS B 19 -5.409 -1.080 2.849 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.216 -0.858 3.343 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.025 0.265 0.777 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.555 -0.582 0.663 1.00 0.00 H new ATOM 608 N GLY B 20 -6.858 -2.575 0.969 1.00 0.00 N ATOM 609 CA GLY B 20 -6.809 -3.944 0.443 1.00 0.00 C ATOM 610 C GLY B 20 -7.587 -3.797 -0.848 1.00 0.00 C ATOM 611 O GLY B 20 -7.078 -3.506 -1.913 1.00 0.00 O ATOM 0 H GLY B 20 -6.365 -1.873 0.417 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.787 -4.281 0.270 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.271 -4.661 1.121 1.00 0.00 H new ATOM 615 N GLU B 21 -8.851 -4.012 -0.633 1.00 0.00 N ATOM 616 CA GLU B 21 -9.900 -3.930 -1.681 1.00 0.00 C ATOM 617 C GLU B 21 -11.021 -3.152 -0.929 1.00 0.00 C ATOM 618 O GLU B 21 -12.202 -3.364 -1.131 1.00 0.00 O ATOM 619 CB GLU B 21 -10.297 -5.388 -2.078 1.00 0.00 C ATOM 620 CG GLU B 21 -9.033 -6.145 -2.598 1.00 0.00 C ATOM 621 CD GLU B 21 -9.404 -7.541 -3.128 1.00 0.00 C ATOM 622 OE1 GLU B 21 -10.017 -7.588 -4.181 1.00 0.00 O ATOM 623 OE2 GLU B 21 -9.060 -8.495 -2.452 1.00 0.00 O ATOM 0 H GLU B 21 -9.219 -4.257 0.286 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.632 -3.440 -2.617 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.719 -5.909 -1.218 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.067 -5.370 -2.849 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.558 -5.566 -3.390 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.305 -6.240 -1.793 1.00 0.00 H new ATOM 630 N ARG B 22 -10.528 -2.271 -0.079 1.00 0.00 N ATOM 631 CA ARG B 22 -11.266 -1.332 0.849 1.00 0.00 C ATOM 632 C ARG B 22 -10.964 -2.007 2.186 1.00 0.00 C ATOM 633 O ARG B 22 -10.525 -1.420 3.154 1.00 0.00 O ATOM 634 CB ARG B 22 -12.777 -1.310 0.589 1.00 0.00 C ATOM 635 CG ARG B 22 -13.398 -0.197 1.470 1.00 0.00 C ATOM 636 CD ARG B 22 -14.806 0.144 0.975 1.00 0.00 C ATOM 637 NE ARG B 22 -15.630 -1.096 0.968 1.00 0.00 N ATOM 638 CZ ARG B 22 -16.186 -1.490 -0.149 1.00 0.00 C ATOM 639 NH1 ARG B 22 -17.169 -0.790 -0.651 1.00 0.00 N ATOM 640 NH2 ARG B 22 -15.746 -2.562 -0.750 1.00 0.00 N ATOM 0 H ARG B 22 -9.519 -2.157 0.014 1.00 0.00 H new ATOM 0 HA ARG B 22 -10.967 -0.288 0.757 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.980 -1.119 -0.465 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.219 -2.277 0.829 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -13.439 -0.525 2.509 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -12.769 0.693 1.442 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -15.261 0.895 1.621 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -14.760 0.571 -0.027 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.760 -1.633 1.825 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.493 0.051 -0.173 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -17.612 -1.084 -1.521 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -14.971 -3.090 -0.349 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -16.177 -2.872 -1.621 1.00 0.00 H new ATOM 654 N GLY B 23 -11.245 -3.272 2.130 1.00 0.00 N ATOM 655 CA GLY B 23 -11.058 -4.236 3.236 1.00 0.00 C ATOM 656 C GLY B 23 -10.625 -5.441 2.412 1.00 0.00 C ATOM 657 O GLY B 23 -10.921 -5.534 1.233 1.00 0.00 O ATOM 0 H GLY B 23 -11.628 -3.706 1.290 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.300 -3.918 3.951 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.973 -4.416 3.800 1.00 0.00 H new ATOM 661 N PHE B 24 -9.939 -6.341 3.039 1.00 0.00 N ATOM 662 CA PHE B 24 -9.488 -7.544 2.292 1.00 0.00 C ATOM 663 C PHE B 24 -8.991 -8.593 3.277 1.00 0.00 C ATOM 664 O PHE B 24 -8.751 -8.309 4.433 1.00 0.00 O ATOM 665 CB PHE B 24 -8.385 -7.076 1.238 1.00 0.00 C ATOM 666 CG PHE B 24 -6.899 -7.095 1.677 1.00 0.00 C ATOM 667 CD1 PHE B 24 -6.240 -6.102 2.403 1.00 0.00 C ATOM 668 CD2 PHE B 24 -6.184 -8.216 1.274 1.00 0.00 C ATOM 669 CE1 PHE B 24 -4.896 -6.283 2.688 1.00 0.00 C ATOM 670 CE2 PHE B 24 -4.853 -8.371 1.571 1.00 0.00 C ATOM 671 CZ PHE B 24 -4.205 -7.400 2.280 1.00 0.00 C ATOM 0 H PHE B 24 -9.671 -6.303 4.022 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.299 -8.014 1.736 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.479 -7.707 0.355 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.628 -6.059 0.930 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.763 -5.217 2.734 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.690 -8.987 0.711 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.374 -5.522 3.249 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.322 -9.254 1.247 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.157 -7.509 2.519 1.00 0.00 H new ATOM 681 N PHE B 25 -8.862 -9.787 2.772 1.00 0.00 N ATOM 682 CA PHE B 25 -8.398 -10.941 3.595 1.00 0.00 C ATOM 683 C PHE B 25 -7.130 -11.563 3.001 1.00 0.00 C ATOM 684 O PHE B 25 -7.067 -11.952 1.851 1.00 0.00 O ATOM 685 CB PHE B 25 -9.561 -11.968 3.651 1.00 0.00 C ATOM 686 CG PHE B 25 -10.812 -11.344 4.310 1.00 0.00 C ATOM 687 CD1 PHE B 25 -11.606 -10.422 3.643 1.00 0.00 C ATOM 688 CD2 PHE B 25 -11.150 -11.696 5.601 1.00 0.00 C ATOM 689 CE1 PHE B 25 -12.710 -9.865 4.256 1.00 0.00 C ATOM 690 CE2 PHE B 25 -12.252 -11.139 6.219 1.00 0.00 C ATOM 691 CZ PHE B 25 -13.037 -10.220 5.548 1.00 0.00 C ATOM 0 H PHE B 25 -9.064 -10.018 1.799 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.139 -10.614 4.602 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.805 -12.304 2.643 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.249 -12.848 4.213 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.357 -10.137 2.632 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.546 -12.415 6.134 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.319 -9.150 3.723 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.502 -11.422 7.231 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.899 -9.784 6.031 1.00 0.00 H new TER 701 PHE B 25