USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 330 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 12 SER OG : rot 180:sc= 0.00103 USER MOD Set 1.2: B 3 ASN : amide:sc= 0.00391 K(o=0.0049,f=-1.2) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.684 K(o=1.7,f=-1.8) USER MOD Set 2.2: A 9 SER OG : rot 141:sc= 1.05 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.134 K(o=0.13,f=-5.4!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.358 K(o=0.36,f=-0.28) USER MOD Single : B 5 HIS : no HE2:sc= -0.323 K(o=-0.32,f=-2.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.108 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.500 0.990 -4.177 1.00 25.00 N ATOM 10 CA ILE A 2 0.864 1.253 -5.473 1.00 25.00 C ATOM 11 C ILE A 2 0.101 0.019 -5.980 1.00 25.00 C ATOM 12 O ILE A 2 -0.819 0.124 -6.794 1.00 25.00 O ATOM 13 CB ILE A 2 1.922 1.761 -6.508 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.241 2.551 -7.640 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.758 0.597 -7.085 1.00 25.00 C ATOM 16 CD1 ILE A 2 0.655 3.913 -7.222 1.00 25.00 C ATOM 0 HA ILE A 2 0.126 2.045 -5.343 1.00 25.00 H new ATOM 0 HB ILE A 2 2.604 2.428 -5.980 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.967 2.714 -8.437 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.440 1.941 -8.058 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.482 0.988 -7.800 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.284 0.091 -6.276 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.098 -0.111 -7.587 1.00 25.00 H new ATOM 0 HD11 ILE A 2 0.197 4.393 -8.087 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.099 3.763 -6.449 1.00 25.00 H new ATOM 0 HD13 ILE A 2 1.451 4.548 -6.834 1.00 25.00 H new ATOM 28 N VAL A 3 0.428 -1.148 -5.435 1.00 25.00 N ATOM 29 CA VAL A 3 -0.260 -2.389 -5.801 1.00 25.00 C ATOM 30 C VAL A 3 -1.746 -2.316 -5.449 1.00 25.00 C ATOM 31 O VAL A 3 -2.616 -2.611 -6.277 1.00 25.00 O ATOM 32 CB VAL A 3 0.381 -3.613 -5.070 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.372 -4.915 -5.401 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.865 -3.756 -5.464 1.00 25.00 C ATOM 0 H VAL A 3 1.164 -1.264 -4.738 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.155 -2.516 -6.878 1.00 25.00 H new ATOM 0 HB VAL A 3 0.309 -3.436 -3.997 1.00 25.00 H new ATOM 0 HG11 VAL A 3 0.096 -5.749 -4.878 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.411 -4.825 -5.083 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -0.335 -5.093 -6.476 1.00 25.00 H new ATOM 0 HG21 VAL A 3 2.298 -4.613 -4.947 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.943 -3.905 -6.541 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.405 -2.852 -5.183 1.00 25.00 H new ATOM 44 N GLU A 4 -2.054 -1.907 -4.223 1.00 25.00 N ATOM 45 CA GLU A 4 -3.447 -1.846 -3.800 1.00 25.00 C ATOM 46 C GLU A 4 -4.176 -0.750 -4.563 1.00 25.00 C ATOM 47 O GLU A 4 -5.357 -0.882 -4.818 1.00 25.00 O ATOM 48 CB GLU A 4 -3.588 -1.678 -2.273 1.00 25.00 C ATOM 49 CG GLU A 4 -3.042 -0.387 -1.693 1.00 25.00 C ATOM 50 CD GLU A 4 -3.211 -0.312 -0.206 1.00 25.00 C ATOM 51 OE1 GLU A 4 -4.109 0.260 0.330 1.00 25.00 O ATOM 52 OE2 GLU A 4 -2.299 -0.938 0.448 1.00 25.00 O ATOM 0 H GLU A 4 -1.375 -1.619 -3.519 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.914 -2.801 -4.040 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -4.645 -1.751 -2.015 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.083 -2.513 -1.787 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.984 -0.300 -1.940 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.549 0.459 -2.157 1.00 25.00 H new ATOM 60 N GLN A 5 -3.463 0.283 -5.009 1.00 25.00 N ATOM 61 CA GLN A 5 -4.077 1.306 -5.850 1.00 25.00 C ATOM 62 C GLN A 5 -4.438 0.760 -7.229 1.00 25.00 C ATOM 63 O GLN A 5 -5.545 0.942 -7.687 1.00 25.00 O ATOM 64 CB GLN A 5 -3.157 2.518 -6.006 1.00 25.00 C ATOM 65 CG GLN A 5 -3.523 3.683 -5.090 1.00 25.00 C ATOM 66 CD GLN A 5 -4.931 4.201 -5.337 1.00 25.00 C ATOM 67 OE1 GLN A 5 -5.372 4.319 -6.470 1.00 25.00 O ATOM 68 NE2 GLN A 5 -5.637 4.501 -4.281 1.00 25.00 N ATOM 0 H GLN A 5 -2.475 0.432 -4.806 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.994 1.617 -5.349 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.131 2.214 -5.801 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.188 2.857 -7.042 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.434 3.365 -4.051 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.810 4.494 -5.238 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -5.235 4.389 -3.350 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -6.591 4.847 -4.387 1.00 25.00 H new ATOM 77 N CYS A 6 -3.521 0.048 -7.869 1.00 25.00 N ATOM 78 CA CYS A 6 -3.777 -0.531 -9.195 1.00 25.00 C ATOM 79 C CYS A 6 -4.871 -1.601 -9.109 1.00 25.00 C ATOM 80 O CYS A 6 -5.596 -1.865 -10.076 1.00 25.00 O ATOM 81 CB CYS A 6 -2.476 -1.135 -9.736 1.00 25.00 C ATOM 82 SG CYS A 6 -2.470 -1.574 -11.512 1.00 25.00 S ATOM 0 H CYS A 6 -2.591 -0.147 -7.498 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.123 0.250 -9.872 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.668 -0.427 -9.555 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.249 -2.032 -9.160 1.00 25.00 H new ATOM 87 N CYS A 7 -5.008 -2.192 -7.930 1.00 25.00 N ATOM 88 CA CYS A 7 -6.080 -3.146 -7.680 1.00 25.00 C ATOM 89 C CYS A 7 -7.444 -2.466 -7.476 1.00 25.00 C ATOM 90 O CYS A 7 -8.420 -2.823 -8.126 1.00 25.00 O ATOM 91 CB CYS A 7 -5.737 -3.986 -6.445 1.00 25.00 C ATOM 92 SG CYS A 7 -6.879 -5.373 -6.139 1.00 25.00 S ATOM 0 H CYS A 7 -4.392 -2.028 -7.134 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.164 -3.779 -8.564 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.727 -4.381 -6.558 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.730 -3.337 -5.569 1.00 25.00 H new ATOM 97 N THR A 8 -7.521 -1.515 -6.552 1.00 25.00 N ATOM 98 CA THR A 8 -8.803 -0.900 -6.170 1.00 25.00 C ATOM 99 C THR A 8 -9.293 0.153 -7.169 1.00 25.00 C ATOM 100 O THR A 8 -10.492 0.392 -7.296 1.00 25.00 O ATOM 101 CB THR A 8 -8.706 -0.272 -4.743 1.00 25.00 C ATOM 102 OG1 THR A 8 -10.014 -0.008 -4.240 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.910 1.032 -4.735 1.00 25.00 C ATOM 0 H THR A 8 -6.714 -1.147 -6.048 1.00 25.00 H new ATOM 0 HA THR A 8 -9.538 -1.705 -6.172 1.00 25.00 H new ATOM 0 HB THR A 8 -8.186 -0.994 -4.113 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.947 0.384 -3.344 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.872 1.429 -3.720 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.897 0.842 -5.089 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.393 1.757 -5.390 1.00 25.00 H new ATOM 111 N SER A 9 -8.374 0.742 -7.923 1.00 25.00 N ATOM 112 CA SER A 9 -8.706 1.743 -8.931 1.00 25.00 C ATOM 113 C SER A 9 -8.505 1.120 -10.303 1.00 25.00 C ATOM 114 O SER A 9 -7.945 0.033 -10.418 1.00 25.00 O ATOM 115 CB SER A 9 -7.790 2.950 -8.785 1.00 25.00 C ATOM 116 OG SER A 9 -7.860 3.476 -7.473 1.00 25.00 O ATOM 0 H SER A 9 -7.377 0.540 -7.854 1.00 25.00 H new ATOM 0 HA SER A 9 -9.739 2.069 -8.807 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.763 2.663 -9.013 1.00 25.00 H new ATOM 0 HB3 SER A 9 -8.074 3.717 -9.505 1.00 25.00 H new ATOM 0 HG SER A 9 -6.965 3.749 -7.182 1.00 25.00 H new ATOM 122 N ILE A 10 -8.949 1.792 -11.349 1.00 25.00 N ATOM 123 CA ILE A 10 -8.766 1.282 -12.704 1.00 25.00 C ATOM 124 C ILE A 10 -7.370 1.712 -13.146 1.00 25.00 C ATOM 125 O ILE A 10 -7.036 2.895 -13.122 1.00 25.00 O ATOM 126 CB ILE A 10 -9.849 1.861 -13.665 1.00 25.00 C ATOM 127 CG1 ILE A 10 -11.239 1.262 -13.333 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.472 1.616 -15.132 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.465 -0.186 -13.805 1.00 25.00 C ATOM 0 H ILE A 10 -9.436 2.686 -11.292 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.869 0.197 -12.728 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.900 2.940 -13.517 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.384 1.301 -12.253 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -12.005 1.896 -13.780 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.244 2.030 -15.780 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.519 2.099 -15.348 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.384 0.544 -15.311 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.467 -0.508 -13.523 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.359 -0.236 -14.889 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.729 -0.840 -13.338 1.00 25.00 H new ATOM 141 N CYS A 11 -6.542 0.734 -13.481 1.00 25.00 N ATOM 142 CA CYS A 11 -5.163 0.988 -13.857 1.00 25.00 C ATOM 143 C CYS A 11 -5.072 1.304 -15.352 1.00 25.00 C ATOM 144 O CYS A 11 -5.914 0.871 -16.148 1.00 25.00 O ATOM 145 CB CYS A 11 -4.308 -0.232 -13.510 1.00 25.00 C ATOM 146 SG CYS A 11 -2.834 0.159 -12.500 1.00 25.00 S ATOM 0 H CYS A 11 -6.806 -0.251 -13.499 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.790 1.850 -13.305 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.923 -0.954 -12.973 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.986 -0.713 -14.434 1.00 25.00 H new ATOM 151 N SER A 12 -4.053 2.069 -15.719 1.00 25.00 N ATOM 152 CA SER A 12 -3.852 2.516 -17.098 1.00 25.00 C ATOM 153 C SER A 12 -2.429 2.282 -17.579 1.00 25.00 C ATOM 154 O SER A 12 -1.515 2.102 -16.779 1.00 25.00 O ATOM 155 CB SER A 12 -4.164 4.003 -17.195 1.00 25.00 C ATOM 156 OG SER A 12 -5.443 4.262 -16.652 1.00 25.00 O ATOM 0 H SER A 12 -3.339 2.400 -15.070 1.00 25.00 H new ATOM 0 HA SER A 12 -4.521 1.933 -17.731 1.00 25.00 H new ATOM 0 HB2 SER A 12 -3.409 4.578 -16.659 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.129 4.324 -18.236 1.00 25.00 H new ATOM 0 HG SER A 12 -5.638 5.220 -16.716 1.00 25.00 H new ATOM 162 N LEU A 13 -2.253 2.341 -18.892 1.00 25.00 N ATOM 163 CA LEU A 13 -0.961 2.080 -19.531 1.00 25.00 C ATOM 164 C LEU A 13 0.171 2.912 -18.963 1.00 25.00 C ATOM 165 O LEU A 13 1.246 2.402 -18.726 1.00 25.00 O ATOM 166 CB LEU A 13 -1.047 2.401 -21.031 1.00 25.00 C ATOM 167 CG LEU A 13 -1.735 1.368 -21.924 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.986 1.972 -23.297 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.879 0.122 -22.061 1.00 25.00 C ATOM 0 H LEU A 13 -2.999 2.571 -19.548 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.746 1.028 -19.345 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.571 3.350 -21.145 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.034 2.550 -21.404 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.684 1.087 -21.467 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.476 1.236 -23.934 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.625 2.849 -23.197 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.036 2.264 -23.745 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.387 -0.600 -22.700 1.00 25.00 H new ATOM 0 HD22 LEU A 13 0.081 0.387 -22.504 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.715 -0.317 -21.077 1.00 25.00 H new ATOM 181 N TYR A 14 -0.079 4.192 -18.750 1.00 25.00 N ATOM 182 CA TYR A 14 0.975 5.104 -18.302 1.00 25.00 C ATOM 183 C TYR A 14 1.460 4.706 -16.918 1.00 25.00 C ATOM 184 O TYR A 14 2.648 4.685 -16.625 1.00 25.00 O ATOM 185 CB TYR A 14 0.451 6.533 -18.267 1.00 25.00 C ATOM 186 CG TYR A 14 -0.778 6.698 -19.115 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.683 6.711 -20.518 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.055 6.800 -18.522 1.00 25.00 C ATOM 189 CE1 TYR A 14 -1.837 6.822 -21.322 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.213 6.912 -19.321 1.00 25.00 C ATOM 191 CZ TYR A 14 -3.095 6.923 -20.711 1.00 25.00 C ATOM 192 OH TYR A 14 -4.224 7.025 -21.481 1.00 25.00 O ATOM 0 H TYR A 14 -0.993 4.627 -18.877 1.00 25.00 H new ATOM 0 HA TYR A 14 1.807 5.044 -19.003 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.223 6.811 -17.238 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.228 7.213 -18.616 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.287 6.635 -20.987 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.147 6.792 -17.446 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -1.752 6.829 -22.399 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.186 6.989 -18.858 1.00 25.00 H new ATOM 0 HH TYR A 14 -5.011 7.085 -20.901 1.00 25.00 H new ATOM 202 N GLN A 15 0.507 4.359 -16.069 1.00 25.00 N ATOM 203 CA GLN A 15 0.812 3.962 -14.704 1.00 25.00 C ATOM 204 C GLN A 15 1.613 2.681 -14.726 1.00 25.00 C ATOM 205 O GLN A 15 2.589 2.552 -14.017 1.00 25.00 O ATOM 206 CB GLN A 15 -0.485 3.750 -13.915 1.00 25.00 C ATOM 207 CG GLN A 15 -1.384 4.981 -13.868 1.00 25.00 C ATOM 208 CD GLN A 15 -2.672 4.703 -13.138 1.00 25.00 C ATOM 209 OE1 GLN A 15 -3.461 3.891 -13.583 1.00 25.00 O ATOM 210 NE2 GLN A 15 -2.887 5.358 -12.032 1.00 25.00 N ATOM 0 H GLN A 15 -0.486 4.344 -16.301 1.00 25.00 H new ATOM 0 HA GLN A 15 1.392 4.748 -14.220 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -1.039 2.923 -14.360 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.235 3.455 -12.896 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.856 5.798 -13.377 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -1.605 5.309 -14.884 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -2.198 6.030 -11.695 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -3.744 5.198 -11.503 1.00 25.00 H new ATOM 219 N LEU A 16 1.225 1.753 -15.585 1.00 25.00 N ATOM 220 CA LEU A 16 1.948 0.499 -15.705 1.00 25.00 C ATOM 221 C LEU A 16 3.372 0.727 -16.222 1.00 25.00 C ATOM 222 O LEU A 16 4.319 0.156 -15.704 1.00 25.00 O ATOM 223 CB LEU A 16 1.202 -0.443 -16.651 1.00 25.00 C ATOM 224 CG LEU A 16 -0.154 -0.982 -16.171 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.729 -1.851 -17.273 1.00 25.00 C ATOM 226 CD2 LEU A 16 -0.049 -1.790 -14.874 1.00 25.00 C ATOM 0 H LEU A 16 0.420 1.843 -16.205 1.00 25.00 H new ATOM 0 HA LEU A 16 2.012 0.049 -14.714 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.044 0.079 -17.595 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.850 -1.294 -16.862 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.802 -0.133 -15.953 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.694 -2.247 -16.958 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.859 -1.255 -18.176 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.047 -2.676 -17.479 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.038 -2.144 -14.585 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.611 -2.643 -15.029 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.355 -1.158 -14.083 1.00 25.00 H new ATOM 238 N GLU A 17 3.525 1.586 -17.216 1.00 25.00 N ATOM 239 CA GLU A 17 4.839 1.884 -17.769 1.00 25.00 C ATOM 240 C GLU A 17 5.730 2.557 -16.726 1.00 25.00 C ATOM 241 O GLU A 17 6.930 2.319 -16.691 1.00 25.00 O ATOM 242 CB GLU A 17 4.702 2.771 -19.007 1.00 25.00 C ATOM 243 CG GLU A 17 4.163 2.023 -20.229 1.00 25.00 C ATOM 244 CD GLU A 17 3.862 2.942 -21.382 1.00 25.00 C ATOM 245 OE1 GLU A 17 3.021 3.799 -21.346 1.00 25.00 O ATOM 246 OE2 GLU A 17 4.603 2.724 -22.423 1.00 25.00 O ATOM 0 H GLU A 17 2.756 2.090 -17.658 1.00 25.00 H new ATOM 0 HA GLU A 17 5.309 0.945 -18.060 1.00 25.00 H new ATOM 0 HB2 GLU A 17 4.038 3.604 -18.777 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.675 3.197 -19.250 1.00 25.00 H new ATOM 0 HG2 GLU A 17 4.892 1.277 -20.545 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.256 1.486 -19.951 1.00 25.00 H new ATOM 254 N ASN A 18 5.137 3.335 -15.832 1.00 25.00 N ATOM 255 CA ASN A 18 5.884 3.968 -14.749 1.00 25.00 C ATOM 256 C ASN A 18 6.407 2.962 -13.716 1.00 25.00 C ATOM 257 O ASN A 18 7.225 3.309 -12.880 1.00 25.00 O ATOM 258 CB ASN A 18 5.004 4.995 -14.031 1.00 25.00 C ATOM 259 CG ASN A 18 4.720 6.214 -14.871 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.443 6.535 -15.797 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.675 6.923 -14.532 1.00 25.00 N ATOM 0 H ASN A 18 4.139 3.545 -15.833 1.00 25.00 H new ATOM 0 HA ASN A 18 6.745 4.451 -15.211 1.00 25.00 H new ATOM 0 HB2 ASN A 18 4.061 4.525 -13.751 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.494 5.303 -13.107 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.445 7.772 -15.048 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.089 6.627 -13.751 1.00 25.00 H new ATOM 268 N TYR A 19 5.937 1.721 -13.763 1.00 25.00 N ATOM 269 CA TYR A 19 6.424 0.691 -12.833 1.00 25.00 C ATOM 270 C TYR A 19 7.590 -0.070 -13.476 1.00 25.00 C ATOM 271 O TYR A 19 8.171 -0.963 -12.865 1.00 25.00 O ATOM 272 CB TYR A 19 5.308 -0.308 -12.471 1.00 25.00 C ATOM 273 CG TYR A 19 4.006 0.316 -11.977 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.978 1.592 -11.365 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.784 -0.376 -12.125 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.746 2.166 -10.941 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.557 0.195 -11.702 1.00 25.00 C ATOM 278 CZ TYR A 19 1.546 1.460 -11.121 1.00 25.00 C ATOM 279 OH TYR A 19 0.348 1.999 -10.735 1.00 25.00 O ATOM 0 H TYR A 19 5.229 1.399 -14.423 1.00 25.00 H new ATOM 0 HA TYR A 19 6.754 1.187 -11.920 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.089 -0.916 -13.349 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.683 -0.982 -11.701 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.900 2.135 -11.218 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.784 -1.360 -12.569 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.735 3.143 -10.481 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.633 -0.350 -11.830 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.375 1.369 -10.938 1.00 25.00 H new ATOM 289 N CYS A 20 7.898 0.271 -14.720 1.00 25.00 N ATOM 290 CA CYS A 20 8.935 -0.409 -15.496 1.00 25.00 C ATOM 291 C CYS A 20 10.190 0.434 -15.652 1.00 25.00 C ATOM 292 O CYS A 20 10.241 1.606 -15.297 1.00 25.00 O ATOM 293 CB CYS A 20 8.416 -0.725 -16.893 1.00 25.00 C ATOM 294 SG CYS A 20 6.993 -1.846 -16.933 1.00 25.00 S ATOM 0 H CYS A 20 7.437 1.028 -15.224 1.00 25.00 H new ATOM 0 HA CYS A 20 9.185 -1.318 -14.949 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.140 0.208 -17.384 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.225 -1.165 -17.476 1.00 25.00 H new ATOM 299 N ASN A 21 11.213 -0.192 -16.248 1.00 25.00 N ATOM 300 CA ASN A 21 12.492 0.456 -16.544 1.00 25.00 C ATOM 301 C ASN A 21 12.357 1.513 -17.642 1.00 25.00 C ATOM 302 O ASN A 21 12.069 1.284 -18.802 1.00 25.00 O ATOM 303 CB ASN A 21 13.536 -0.616 -16.904 1.00 25.00 C ATOM 304 CG ASN A 21 14.824 -0.343 -16.194 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.672 0.411 -16.612 1.00 25.00 O ATOM 306 ND2 ASN A 21 15.011 -1.016 -15.065 1.00 25.00 N ATOM 307 OXT ASN A 21 12.604 2.711 -17.240 1.00 25.00 O ATOM 0 H ASN A 21 11.174 -1.169 -16.539 1.00 25.00 H new ATOM 0 HA ASN A 21 12.829 0.988 -15.654 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.164 -1.603 -16.630 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.701 -0.626 -17.981 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.878 -0.900 -14.540 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.288 -1.649 -14.723 1.00 25.00 H new ATOM 316 N PHE B 1 -5.170 -2.214 -25.699 1.00 25.00 N ATOM 317 CA PHE B 1 -5.203 -2.327 -24.216 1.00 25.00 C ATOM 318 C PHE B 1 -6.537 -1.957 -23.576 1.00 25.00 C ATOM 319 O PHE B 1 -7.231 -1.051 -23.972 1.00 25.00 O ATOM 320 CB PHE B 1 -4.107 -1.425 -23.652 1.00 25.00 C ATOM 321 CG PHE B 1 -3.936 -1.519 -22.153 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.664 -0.686 -21.297 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.024 -2.444 -21.620 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.480 -0.782 -19.918 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.837 -2.528 -20.240 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.570 -1.700 -19.392 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.228 -2.484 -26.047 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.886 -2.846 -26.111 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.374 -1.233 -25.977 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.047 -3.379 -23.975 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.161 -1.679 -24.131 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.331 -0.392 -23.917 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.365 0.028 -21.702 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.466 -3.092 -22.280 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -5.044 -0.143 -19.254 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.127 -3.232 -19.831 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.433 -1.769 -18.323 1.00 25.00 H new ATOM 337 N VAL B 2 -6.911 -2.711 -22.534 1.00 25.00 N ATOM 338 CA VAL B 2 -8.153 -2.475 -21.808 1.00 25.00 C ATOM 339 C VAL B 2 -7.823 -1.979 -20.400 1.00 25.00 C ATOM 340 O VAL B 2 -7.153 -2.657 -19.620 1.00 25.00 O ATOM 341 CB VAL B 2 -9.064 -3.758 -21.783 1.00 25.00 C ATOM 342 CG1 VAL B 2 -8.263 -5.040 -21.433 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.245 -3.583 -20.817 1.00 25.00 C ATOM 0 H VAL B 2 -6.362 -3.494 -22.178 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.728 -1.707 -22.325 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.456 -3.882 -22.792 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -8.935 -5.899 -21.428 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -7.481 -5.195 -22.177 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -7.810 -4.928 -20.448 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -10.856 -4.486 -20.822 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -9.868 -3.405 -19.810 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -10.851 -2.733 -21.133 1.00 25.00 H new ATOM 353 N ASN B 3 -8.273 -0.772 -20.086 1.00 25.00 N ATOM 354 CA ASN B 3 -8.080 -0.204 -18.761 1.00 25.00 C ATOM 355 C ASN B 3 -8.935 -1.015 -17.796 1.00 25.00 C ATOM 356 O ASN B 3 -10.135 -1.169 -18.012 1.00 25.00 O ATOM 357 CB ASN B 3 -8.523 1.262 -18.739 1.00 25.00 C ATOM 358 CG ASN B 3 -7.752 2.112 -19.705 1.00 25.00 C ATOM 359 OD1 ASN B 3 -7.925 2.008 -20.907 1.00 25.00 O ATOM 360 ND2 ASN B 3 -6.905 2.960 -19.199 1.00 25.00 N ATOM 0 H ASN B 3 -8.776 -0.166 -20.734 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.028 -0.241 -18.479 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.585 1.320 -18.977 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -8.400 1.660 -17.732 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.360 3.565 -19.814 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.786 3.020 -18.188 1.00 25.00 H new ATOM 367 N GLN B 4 -8.331 -1.562 -16.751 1.00 25.00 N ATOM 368 CA GLN B 4 -9.063 -2.413 -15.820 1.00 25.00 C ATOM 369 C GLN B 4 -8.386 -2.462 -14.454 1.00 25.00 C ATOM 370 O GLN B 4 -7.271 -1.990 -14.280 1.00 25.00 O ATOM 371 CB GLN B 4 -9.169 -3.839 -16.382 1.00 25.00 C ATOM 372 CG GLN B 4 -7.827 -4.557 -16.549 1.00 25.00 C ATOM 373 CD GLN B 4 -8.012 -6.029 -16.805 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.961 -6.495 -17.923 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.247 -6.774 -15.751 1.00 25.00 N ATOM 0 H GLN B 4 -7.344 -1.434 -16.526 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.058 -1.985 -15.697 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.803 -4.430 -15.721 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.668 -3.798 -17.350 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.275 -4.110 -17.376 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.225 -4.416 -15.651 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.283 -6.350 -14.824 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.393 -7.778 -15.858 1.00 25.00 H new ATOM 384 N HIS B 5 -9.060 -3.081 -13.497 1.00 25.00 N ATOM 385 CA HIS B 5 -8.484 -3.331 -12.179 1.00 25.00 C ATOM 386 C HIS B 5 -7.470 -4.462 -12.332 1.00 25.00 C ATOM 387 O HIS B 5 -7.751 -5.449 -13.033 1.00 25.00 O ATOM 388 CB HIS B 5 -9.586 -3.750 -11.195 1.00 25.00 C ATOM 389 CG HIS B 5 -10.542 -2.647 -10.861 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.223 -1.606 -9.997 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.820 -2.382 -11.256 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.249 -0.776 -9.913 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.228 -1.231 -10.647 1.00 25.00 N ATOM 0 H HIS B 5 -10.015 -3.423 -13.607 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.006 -2.431 -11.792 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.142 -4.586 -11.620 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.123 -4.109 -10.276 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.336 -1.499 -9.505 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.409 -2.981 -11.935 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.273 0.133 -9.330 1.00 25.00 H new ATOM 402 N LEU B 6 -6.306 -4.330 -11.716 1.00 25.00 N ATOM 403 CA LEU B 6 -5.251 -5.345 -11.828 1.00 25.00 C ATOM 404 C LEU B 6 -4.690 -5.654 -10.445 1.00 25.00 C ATOM 405 O LEU B 6 -4.126 -4.783 -9.795 1.00 25.00 O ATOM 406 CB LEU B 6 -4.126 -4.830 -12.733 1.00 25.00 C ATOM 407 CG LEU B 6 -4.452 -4.585 -14.217 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.321 -3.818 -14.858 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.672 -5.892 -14.971 1.00 25.00 C ATOM 0 H LEU B 6 -6.060 -3.532 -11.131 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.673 -6.252 -12.261 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.760 -3.894 -12.312 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.304 -5.544 -12.684 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.376 -4.010 -14.268 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.550 -3.643 -15.909 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.196 -2.862 -14.350 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.399 -4.394 -14.778 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.900 -5.676 -16.015 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.770 -6.501 -14.915 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.504 -6.435 -14.523 1.00 25.00 H new ATOM 421 N CYS B 7 -4.857 -6.887 -9.992 1.00 25.00 N ATOM 422 CA CYS B 7 -4.398 -7.290 -8.668 1.00 25.00 C ATOM 423 C CYS B 7 -3.534 -8.541 -8.782 1.00 25.00 C ATOM 424 O CYS B 7 -3.787 -9.388 -9.642 1.00 25.00 O ATOM 425 CB CYS B 7 -5.604 -7.611 -7.789 1.00 25.00 C ATOM 426 SG CYS B 7 -6.952 -6.393 -7.898 1.00 25.00 S ATOM 0 H CYS B 7 -5.309 -7.631 -10.524 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.818 -6.478 -8.230 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -5.992 -8.591 -8.067 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.275 -7.681 -6.752 1.00 25.00 H new ATOM 431 N GLY B 8 -2.554 -8.678 -7.903 1.00 25.00 N ATOM 432 CA GLY B 8 -1.740 -9.884 -7.872 1.00 25.00 C ATOM 433 C GLY B 8 -1.120 -10.260 -9.200 1.00 25.00 C ATOM 434 O GLY B 8 -0.496 -9.436 -9.875 1.00 25.00 O ATOM 0 H GLY B 8 -2.304 -7.976 -7.207 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -0.944 -9.751 -7.139 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -2.356 -10.714 -7.526 1.00 25.00 H new ATOM 438 N SER B 9 -1.334 -11.505 -9.599 1.00 25.00 N ATOM 439 CA SER B 9 -0.800 -12.040 -10.844 1.00 25.00 C ATOM 440 C SER B 9 -1.193 -11.227 -12.078 1.00 25.00 C ATOM 441 O SER B 9 -0.452 -11.184 -13.048 1.00 25.00 O ATOM 442 CB SER B 9 -1.309 -13.471 -11.003 1.00 25.00 C ATOM 443 OG SER B 9 -1.494 -14.064 -9.724 1.00 25.00 O ATOM 0 H SER B 9 -1.886 -12.177 -9.066 1.00 25.00 H new ATOM 0 HA SER B 9 0.287 -11.997 -10.780 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.250 -13.473 -11.554 1.00 25.00 H new ATOM 0 HB3 SER B 9 -0.598 -14.057 -11.586 1.00 25.00 H new ATOM 0 HG SER B 9 -1.822 -14.981 -9.833 1.00 25.00 H new ATOM 449 N HIS B 10 -2.339 -10.556 -12.039 1.00 25.00 N ATOM 450 CA HIS B 10 -2.778 -9.772 -13.198 1.00 25.00 C ATOM 451 C HIS B 10 -1.885 -8.570 -13.396 1.00 25.00 C ATOM 452 O HIS B 10 -1.644 -8.148 -14.518 1.00 25.00 O ATOM 453 CB HIS B 10 -4.214 -9.283 -13.023 1.00 25.00 C ATOM 454 CG HIS B 10 -5.250 -10.270 -13.463 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.482 -9.897 -14.015 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.268 -11.626 -13.465 1.00 25.00 C ATOM 457 CE1 HIS B 10 -7.169 -10.999 -14.306 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.456 -12.042 -13.983 1.00 25.00 N ATOM 0 H HIS B 10 -2.971 -10.535 -11.239 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.722 -10.426 -14.068 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.380 -9.041 -11.973 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.344 -8.359 -13.587 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -4.473 -12.268 -13.115 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.158 -11.025 -14.740 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -6.743 -13.014 -14.100 1.00 25.00 H new ATOM 467 N LEU B 11 -1.406 -8.007 -12.299 1.00 25.00 N ATOM 468 CA LEU B 11 -0.586 -6.806 -12.359 1.00 25.00 C ATOM 469 C LEU B 11 0.733 -7.132 -13.045 1.00 25.00 C ATOM 470 O LEU B 11 1.107 -6.487 -14.009 1.00 25.00 O ATOM 471 CB LEU B 11 -0.351 -6.270 -10.947 1.00 25.00 C ATOM 472 CG LEU B 11 -0.603 -4.775 -10.738 1.00 25.00 C ATOM 473 CD1 LEU B 11 -0.599 -4.511 -9.249 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.429 -3.894 -11.429 1.00 25.00 C ATOM 0 H LEU B 11 -1.570 -8.361 -11.357 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.098 -6.035 -12.935 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.991 -6.824 -10.260 1.00 25.00 H new ATOM 0 HB3 LEU B 11 0.680 -6.486 -10.667 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.564 -4.521 -11.186 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.777 -3.451 -9.067 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.385 -5.098 -8.773 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.368 -4.794 -8.832 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.195 -2.846 -11.243 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.421 -4.120 -11.037 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.411 -4.085 -12.502 1.00 25.00 H new ATOM 486 N VAL B 12 1.408 -8.172 -12.580 1.00 25.00 N ATOM 487 CA VAL B 12 2.704 -8.542 -13.151 1.00 25.00 C ATOM 488 C VAL B 12 2.577 -9.059 -14.582 1.00 25.00 C ATOM 489 O VAL B 12 3.462 -8.840 -15.400 1.00 25.00 O ATOM 490 CB VAL B 12 3.463 -9.572 -12.260 1.00 25.00 C ATOM 491 CG1 VAL B 12 3.781 -8.939 -10.906 1.00 25.00 C ATOM 492 CG2 VAL B 12 2.659 -10.863 -12.033 1.00 25.00 C ATOM 0 H VAL B 12 1.089 -8.771 -11.819 1.00 25.00 H new ATOM 0 HA VAL B 12 3.295 -7.627 -13.181 1.00 25.00 H new ATOM 0 HB VAL B 12 4.378 -9.841 -12.788 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.312 -9.659 -10.283 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.405 -8.058 -11.054 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.853 -8.648 -10.414 1.00 25.00 H new ATOM 0 HG21 VAL B 12 3.234 -11.545 -11.406 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.717 -10.623 -11.539 1.00 25.00 H new ATOM 0 HG23 VAL B 12 2.454 -11.338 -12.993 1.00 25.00 H new ATOM 502 N GLU B 13 1.457 -9.685 -14.915 1.00 25.00 N ATOM 503 CA GLU B 13 1.230 -10.133 -16.286 1.00 25.00 C ATOM 504 C GLU B 13 1.049 -8.923 -17.193 1.00 25.00 C ATOM 505 O GLU B 13 1.584 -8.888 -18.297 1.00 25.00 O ATOM 506 CB GLU B 13 -0.010 -11.027 -16.349 1.00 25.00 C ATOM 507 CG GLU B 13 0.250 -12.454 -15.864 1.00 25.00 C ATOM 508 CD GLU B 13 -1.022 -13.224 -15.615 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.111 -12.716 -15.503 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.833 -14.501 -15.510 1.00 25.00 O ATOM 0 H GLU B 13 0.699 -9.893 -14.266 1.00 25.00 H new ATOM 0 HA GLU B 13 2.092 -10.709 -16.623 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.801 -10.583 -15.744 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.374 -11.060 -17.376 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.850 -12.982 -16.605 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.835 -12.420 -14.945 1.00 25.00 H new ATOM 518 N ALA B 14 0.329 -7.914 -16.719 1.00 25.00 N ATOM 519 CA ALA B 14 0.121 -6.715 -17.511 1.00 25.00 C ATOM 520 C ALA B 14 1.457 -6.012 -17.719 1.00 25.00 C ATOM 521 O ALA B 14 1.738 -5.531 -18.801 1.00 25.00 O ATOM 522 CB ALA B 14 -0.872 -5.792 -16.821 1.00 25.00 C ATOM 0 H ALA B 14 -0.115 -7.904 -15.801 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.292 -6.988 -18.482 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.018 -4.897 -17.426 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.825 -6.308 -16.700 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.486 -5.509 -15.842 1.00 25.00 H new ATOM 528 N LEU B 15 2.300 -5.982 -16.695 1.00 25.00 N ATOM 529 CA LEU B 15 3.613 -5.346 -16.814 1.00 25.00 C ATOM 530 C LEU B 15 4.532 -6.100 -17.758 1.00 25.00 C ATOM 531 O LEU B 15 5.238 -5.491 -18.569 1.00 25.00 O ATOM 532 CB LEU B 15 4.269 -5.210 -15.441 1.00 25.00 C ATOM 533 CG LEU B 15 3.526 -4.277 -14.480 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.190 -4.223 -13.111 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.454 -2.898 -15.078 1.00 25.00 C ATOM 0 H LEU B 15 2.104 -6.386 -15.779 1.00 25.00 H new ATOM 0 HA LEU B 15 3.451 -4.354 -17.236 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.342 -6.198 -14.986 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.287 -4.843 -15.572 1.00 25.00 H new ATOM 0 HG LEU B 15 2.520 -4.672 -14.335 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.630 -3.550 -12.461 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.204 -5.221 -12.674 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.212 -3.859 -13.216 1.00 25.00 H new ATOM 0 HD21 LEU B 15 2.925 -2.233 -14.395 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.463 -2.520 -15.244 1.00 25.00 H new ATOM 0 HD23 LEU B 15 2.921 -2.941 -16.028 1.00 25.00 H new ATOM 547 N TYR B 16 4.482 -7.418 -17.710 1.00 25.00 N ATOM 548 CA TYR B 16 5.253 -8.234 -18.629 1.00 25.00 C ATOM 549 C TYR B 16 4.832 -7.920 -20.063 1.00 25.00 C ATOM 550 O TYR B 16 5.672 -7.743 -20.939 1.00 25.00 O ATOM 551 CB TYR B 16 5.033 -9.716 -18.319 1.00 25.00 C ATOM 552 CG TYR B 16 5.516 -10.631 -19.419 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.891 -10.889 -19.598 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.596 -11.233 -20.303 1.00 25.00 C ATOM 555 CE1 TYR B 16 7.340 -11.735 -20.643 1.00 25.00 C ATOM 556 CE2 TYR B 16 5.045 -12.079 -21.350 1.00 25.00 C ATOM 557 CZ TYR B 16 6.415 -12.316 -21.511 1.00 25.00 C ATOM 558 OH TYR B 16 6.857 -13.135 -22.522 1.00 25.00 O ATOM 0 H TYR B 16 3.916 -7.946 -17.045 1.00 25.00 H new ATOM 0 HA TYR B 16 6.314 -8.010 -18.514 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.550 -9.968 -17.393 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.971 -9.891 -18.149 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.610 -10.437 -18.931 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.539 -11.048 -20.182 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.395 -11.929 -20.767 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.333 -12.538 -22.020 1.00 25.00 H new ATOM 0 HH TYR B 16 6.090 -13.461 -23.038 1.00 25.00 H new ATOM 568 N LEU B 17 3.534 -7.825 -20.304 1.00 25.00 N ATOM 569 CA LEU B 17 3.038 -7.523 -21.646 1.00 25.00 C ATOM 570 C LEU B 17 3.327 -6.089 -22.099 1.00 25.00 C ATOM 571 O LEU B 17 3.648 -5.862 -23.258 1.00 25.00 O ATOM 572 CB LEU B 17 1.520 -7.763 -21.705 1.00 25.00 C ATOM 573 CG LEU B 17 1.072 -9.229 -21.588 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.439 -9.285 -21.375 1.00 25.00 C ATOM 575 CD2 LEU B 17 1.447 -10.051 -22.829 1.00 25.00 C ATOM 0 H LEU B 17 2.808 -7.950 -19.599 1.00 25.00 H new ATOM 0 HA LEU B 17 3.571 -8.190 -22.324 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.049 -7.193 -20.904 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.143 -7.361 -22.646 1.00 25.00 H new ATOM 0 HG LEU B 17 1.592 -9.666 -20.735 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.756 -10.324 -21.292 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.697 -8.753 -20.460 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.943 -8.818 -22.221 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.110 -11.080 -22.700 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.969 -9.620 -23.709 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.529 -10.038 -22.961 1.00 25.00 H new ATOM 587 N VAL B 18 3.167 -5.125 -21.202 1.00 25.00 N ATOM 588 CA VAL B 18 3.283 -3.713 -21.575 1.00 25.00 C ATOM 589 C VAL B 18 4.747 -3.247 -21.715 1.00 25.00 C ATOM 590 O VAL B 18 5.025 -2.281 -22.431 1.00 25.00 O ATOM 591 CB VAL B 18 2.487 -2.799 -20.569 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.241 -2.538 -19.288 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.119 -1.474 -21.220 1.00 25.00 C ATOM 0 H VAL B 18 2.958 -5.288 -20.217 1.00 25.00 H new ATOM 0 HA VAL B 18 2.834 -3.613 -22.563 1.00 25.00 H new ATOM 0 HB VAL B 18 1.582 -3.349 -20.311 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.641 -1.903 -18.636 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.444 -3.484 -18.786 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.183 -2.038 -19.515 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.570 -0.859 -20.507 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.027 -0.954 -21.525 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.496 -1.659 -22.095 1.00 25.00 H new ATOM 603 N CYS B 19 5.676 -3.911 -21.029 1.00 25.00 N ATOM 604 CA CYS B 19 7.089 -3.484 -21.046 1.00 25.00 C ATOM 605 C CYS B 19 8.084 -4.510 -21.619 1.00 25.00 C ATOM 606 O CYS B 19 9.205 -4.150 -22.004 1.00 25.00 O ATOM 607 CB CYS B 19 7.511 -3.129 -19.634 1.00 25.00 C ATOM 608 SG CYS B 19 6.486 -1.822 -18.896 1.00 25.00 S ATOM 0 H CYS B 19 5.488 -4.736 -20.460 1.00 25.00 H new ATOM 0 HA CYS B 19 7.128 -2.630 -21.722 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.458 -4.021 -19.010 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.552 -2.806 -19.642 1.00 25.00 H new ATOM 613 N GLY B 20 7.695 -5.773 -21.674 1.00 25.00 N ATOM 614 CA GLY B 20 8.541 -6.796 -22.268 1.00 25.00 C ATOM 615 C GLY B 20 9.854 -6.997 -21.541 1.00 25.00 C ATOM 616 O GLY B 20 9.910 -7.132 -20.322 1.00 25.00 O ATOM 0 H GLY B 20 6.803 -6.114 -21.316 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.997 -7.740 -22.285 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.747 -6.528 -23.304 1.00 25.00 H new ATOM 620 N GLU B 21 10.931 -6.984 -22.315 1.00 25.00 N ATOM 621 CA GLU B 21 12.283 -7.182 -21.777 1.00 25.00 C ATOM 622 C GLU B 21 12.741 -6.027 -20.880 1.00 25.00 C ATOM 623 O GLU B 21 13.757 -6.132 -20.208 1.00 25.00 O ATOM 624 CB GLU B 21 13.288 -7.335 -22.924 1.00 25.00 C ATOM 625 CG GLU B 21 13.062 -8.583 -23.781 1.00 25.00 C ATOM 626 CD GLU B 21 14.123 -8.760 -24.834 1.00 25.00 C ATOM 627 OE1 GLU B 21 14.993 -7.963 -25.047 1.00 25.00 O ATOM 628 OE2 GLU B 21 14.009 -9.850 -25.502 1.00 25.00 O ATOM 0 H GLU B 21 10.901 -6.838 -23.324 1.00 25.00 H new ATOM 0 HA GLU B 21 12.244 -8.086 -21.170 1.00 25.00 H new ATOM 0 HB2 GLU B 21 13.234 -6.453 -23.562 1.00 25.00 H new ATOM 0 HB3 GLU B 21 14.296 -7.368 -22.510 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.043 -9.463 -23.138 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.086 -8.518 -24.261 1.00 25.00 H new ATOM 636 N ARG B 22 11.992 -4.930 -20.861 1.00 25.00 N ATOM 637 CA ARG B 22 12.334 -3.777 -20.022 1.00 25.00 C ATOM 638 C ARG B 22 11.313 -3.634 -18.904 1.00 25.00 C ATOM 639 O ARG B 22 11.039 -2.536 -18.428 1.00 25.00 O ATOM 640 CB ARG B 22 12.410 -2.503 -20.864 1.00 25.00 C ATOM 641 CG ARG B 22 13.410 -2.626 -22.019 1.00 25.00 C ATOM 642 CD ARG B 22 14.093 -1.297 -22.307 1.00 25.00 C ATOM 643 NE ARG B 22 15.063 -0.967 -21.243 1.00 25.00 N ATOM 644 CZ ARG B 22 15.837 0.111 -21.219 1.00 25.00 C ATOM 645 NH1 ARG B 22 15.820 1.007 -22.180 1.00 25.00 N ATOM 646 NH2 ARG B 22 16.646 0.297 -20.212 1.00 25.00 N ATOM 0 H ARG B 22 11.144 -4.811 -21.415 1.00 25.00 H new ATOM 0 HA ARG B 22 13.316 -3.939 -19.577 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.422 -2.276 -21.265 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.696 -1.666 -20.227 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.161 -3.377 -21.773 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.893 -2.973 -22.914 1.00 25.00 H new ATOM 0 HD2 ARG B 22 14.603 -1.346 -23.269 1.00 25.00 H new ATOM 0 HD3 ARG B 22 13.346 -0.507 -22.382 1.00 25.00 H new ATOM 0 HE ARG B 22 15.145 -1.620 -20.464 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.197 0.886 -22.979 1.00 25.00 H new ATOM 0 HH12 ARG B 22 16.429 1.823 -22.127 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.680 -0.383 -19.452 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.245 1.122 -20.185 1.00 25.00 H new ATOM 660 N GLY B 23 10.749 -4.765 -18.511 1.00 25.00 N ATOM 661 CA GLY B 23 9.770 -4.804 -17.440 1.00 25.00 C ATOM 662 C GLY B 23 10.211 -4.306 -16.074 1.00 25.00 C ATOM 663 O GLY B 23 11.319 -3.817 -15.851 1.00 25.00 O ATOM 0 H GLY B 23 10.956 -5.675 -18.923 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.907 -4.216 -17.751 1.00 25.00 H new ATOM 0 HA3 GLY B 23 9.431 -5.834 -17.330 1.00 25.00 H new ATOM 667 N PHE B 24 9.270 -4.424 -15.158 1.00 25.00 N ATOM 668 CA PHE B 24 9.422 -4.023 -13.778 1.00 25.00 C ATOM 669 C PHE B 24 10.417 -4.906 -13.044 1.00 25.00 C ATOM 670 O PHE B 24 10.797 -5.977 -13.505 1.00 25.00 O ATOM 671 CB PHE B 24 8.063 -4.141 -13.075 1.00 25.00 C ATOM 672 CG PHE B 24 7.606 -5.569 -12.873 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.124 -6.331 -13.951 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.668 -6.161 -11.597 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.719 -7.672 -13.774 1.00 25.00 C ATOM 676 CE2 PHE B 24 7.271 -7.508 -11.408 1.00 25.00 C ATOM 677 CZ PHE B 24 6.805 -8.262 -12.501 1.00 25.00 C ATOM 0 H PHE B 24 8.350 -4.814 -15.363 1.00 25.00 H new ATOM 0 HA PHE B 24 9.790 -2.997 -13.763 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.121 -3.647 -12.105 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.313 -3.608 -13.660 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.062 -5.883 -14.932 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.021 -5.584 -10.755 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.345 -8.241 -14.612 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.326 -7.955 -10.427 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.514 -9.293 -12.362 1.00 25.00 H new