USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 8 THR OG1 : rot -79:sc= 0.312 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -174:sc= -0.227 (180deg=-0.277) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 12 SER OG : rot 180:sc=7.44e-05 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= -0.0013 X(o=-0.0013,f=-0.032) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.0995 X(o=0.1,f=0) USER MOD Single : B 33 ASN : amide:sc= -0.0316 K(o=-0.032,f=-1.4) USER MOD Single : B 34 GLN : amide:sc= -0.106 K(o=-0.11,f=-1.1) USER MOD Single : B 35 HIS : no HE2:sc= 0.249 K(o=0.25,f=-3.4!) USER MOD Single : B 39 SER OG : rot 180:sc= 0.00332 USER MOD Single : B 40 HIS : no HD1:sc= -0.0462 X(o=-0.046,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.437 2.111 -0.634 1.00 25.00 N ATOM 2 CA GLY A 1 3.664 1.144 -1.448 1.00 25.00 C ATOM 3 C GLY A 1 4.296 -0.209 -1.562 1.00 25.00 C ATOM 4 O GLY A 1 3.730 -1.173 -2.010 1.00 25.00 O ATOM 0 H1 GLY A 1 3.887 2.986 -0.520 1.00 25.00 H new ATOM 0 H2 GLY A 1 4.632 1.700 0.301 1.00 25.00 H new ATOM 0 H3 GLY A 1 5.335 2.327 -1.111 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.671 1.033 -1.013 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.529 1.555 -2.449 1.00 25.00 H new ATOM 9 N ILE A 2 5.528 -0.262 -1.080 1.00 25.00 N ATOM 10 CA ILE A 2 6.416 -1.449 -1.110 1.00 25.00 C ATOM 11 C ILE A 2 5.707 -2.710 -0.577 1.00 25.00 C ATOM 12 O ILE A 2 5.725 -3.758 -1.243 1.00 25.00 O ATOM 13 CB ILE A 2 7.762 -1.158 -0.317 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.537 -2.462 0.013 1.00 25.00 C ATOM 15 CG2 ILE A 2 7.491 -0.386 1.021 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.196 -3.215 -1.160 1.00 25.00 C ATOM 0 H ILE A 2 5.968 0.544 -0.637 1.00 25.00 H new ATOM 0 HA ILE A 2 6.671 -1.648 -2.151 1.00 25.00 H new ATOM 0 HB ILE A 2 8.369 -0.539 -0.978 1.00 25.00 H new ATOM 0 HG12 ILE A 2 9.316 -2.217 0.735 1.00 25.00 H new ATOM 0 HG13 ILE A 2 7.848 -3.147 0.508 1.00 25.00 H new ATOM 0 HG21 ILE A 2 8.435 -0.206 1.535 1.00 25.00 H new ATOM 0 HG22 ILE A 2 7.010 0.567 0.800 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.839 -0.982 1.659 1.00 25.00 H new ATOM 0 HD11 ILE A 2 9.701 -4.104 -0.783 1.00 25.00 H new ATOM 0 HD12 ILE A 2 8.431 -3.509 -1.879 1.00 25.00 H new ATOM 0 HD13 ILE A 2 9.922 -2.565 -1.648 1.00 25.00 H new ATOM 28 N VAL A 3 5.047 -2.619 0.559 1.00 25.00 N ATOM 29 CA VAL A 3 4.400 -3.801 1.148 1.00 25.00 C ATOM 30 C VAL A 3 3.273 -4.285 0.244 1.00 25.00 C ATOM 31 O VAL A 3 3.145 -5.490 0.014 1.00 25.00 O ATOM 32 CB VAL A 3 3.838 -3.512 2.563 1.00 25.00 C ATOM 33 CG1 VAL A 3 3.258 -4.760 3.202 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.939 -2.932 3.479 1.00 25.00 C ATOM 0 H VAL A 3 4.938 -1.758 1.096 1.00 25.00 H new ATOM 0 HA VAL A 3 5.162 -4.575 1.241 1.00 25.00 H new ATOM 0 HB VAL A 3 3.038 -2.781 2.447 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.874 -4.517 4.193 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.447 -5.143 2.583 1.00 25.00 H new ATOM 0 HG13 VAL A 3 4.036 -5.519 3.290 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.524 -2.736 4.468 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.756 -3.648 3.564 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.315 -2.002 3.052 1.00 25.00 H new ATOM 44 N GLU A 4 2.448 -3.366 -0.226 1.00 25.00 N ATOM 45 CA GLU A 4 1.319 -3.714 -1.064 1.00 25.00 C ATOM 46 C GLU A 4 1.789 -4.381 -2.348 1.00 25.00 C ATOM 47 O GLU A 4 1.199 -5.407 -2.774 1.00 25.00 O ATOM 48 CB GLU A 4 0.520 -2.452 -1.402 1.00 25.00 C ATOM 49 CG GLU A 4 -0.078 -1.790 -0.185 1.00 25.00 C ATOM 50 CD GLU A 4 -0.884 -0.564 -0.535 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.404 0.128 0.285 1.00 25.00 O ATOM 52 OE2 GLU A 4 -0.963 -0.331 -1.798 1.00 25.00 O ATOM 0 H GLU A 4 2.542 -2.368 -0.039 1.00 25.00 H new ATOM 0 HA GLU A 4 0.685 -4.414 -0.520 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.171 -1.742 -1.912 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.278 -2.709 -2.098 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -0.715 -2.504 0.337 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.720 -1.512 0.503 1.00 25.00 H new ATOM 60 N GLN A 5 2.841 -3.843 -2.943 1.00 25.00 N ATOM 61 CA GLN A 5 3.392 -4.399 -4.187 1.00 25.00 C ATOM 62 C GLN A 5 3.941 -5.804 -3.967 1.00 25.00 C ATOM 63 O GLN A 5 3.606 -6.732 -4.700 1.00 25.00 O ATOM 64 CB GLN A 5 4.494 -3.468 -4.679 1.00 25.00 C ATOM 65 CG GLN A 5 3.962 -2.104 -5.163 1.00 25.00 C ATOM 66 CD GLN A 5 5.073 -1.114 -5.422 1.00 25.00 C ATOM 67 OE1 GLN A 5 6.203 -1.489 -5.641 1.00 25.00 O ATOM 68 NE2 GLN A 5 4.743 0.147 -5.389 1.00 25.00 N ATOM 0 H GLN A 5 3.336 -3.023 -2.592 1.00 25.00 H new ATOM 0 HA GLN A 5 2.601 -4.474 -4.933 1.00 25.00 H new ATOM 0 HB2 GLN A 5 5.211 -3.307 -3.874 1.00 25.00 H new ATOM 0 HB3 GLN A 5 5.033 -3.951 -5.494 1.00 25.00 H new ATOM 0 HG2 GLN A 5 3.384 -2.245 -6.076 1.00 25.00 H new ATOM 0 HG3 GLN A 5 3.282 -1.696 -4.415 1.00 25.00 H new ATOM 0 HE21 GLN A 5 3.778 0.417 -5.201 1.00 25.00 H new ATOM 0 HE22 GLN A 5 5.450 0.864 -5.552 1.00 25.00 H new ATOM 77 N CYS A 6 4.768 -5.987 -2.952 1.00 25.00 N ATOM 78 CA CYS A 6 5.418 -7.286 -2.733 1.00 25.00 C ATOM 79 C CYS A 6 4.471 -8.370 -2.207 1.00 25.00 C ATOM 80 O CYS A 6 4.688 -9.546 -2.463 1.00 25.00 O ATOM 81 CB CYS A 6 6.587 -7.142 -1.789 1.00 25.00 C ATOM 82 SG CYS A 6 8.166 -7.651 -2.582 1.00 25.00 S ATOM 0 H CYS A 6 5.009 -5.268 -2.270 1.00 25.00 H new ATOM 0 HA CYS A 6 5.761 -7.612 -3.715 1.00 25.00 H new ATOM 0 HB2 CYS A 6 6.663 -6.106 -1.459 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.414 -7.748 -0.900 1.00 25.00 H new ATOM 87 N CYS A 7 3.409 -7.966 -1.537 1.00 25.00 N ATOM 88 CA CYS A 7 2.427 -8.938 -1.024 1.00 25.00 C ATOM 89 C CYS A 7 1.615 -9.565 -2.178 1.00 25.00 C ATOM 90 O CYS A 7 0.998 -10.600 -2.016 1.00 25.00 O ATOM 91 CB CYS A 7 1.472 -8.249 -0.047 1.00 25.00 C ATOM 92 SG CYS A 7 0.922 -9.295 1.355 1.00 25.00 S ATOM 0 H CYS A 7 3.194 -6.990 -1.331 1.00 25.00 H new ATOM 0 HA CYS A 7 2.971 -9.730 -0.510 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.961 -7.360 0.351 1.00 25.00 H new ATOM 0 HB3 CYS A 7 0.594 -7.911 -0.597 1.00 25.00 H new ATOM 97 N THR A 8 1.591 -8.901 -3.330 1.00 25.00 N ATOM 98 CA THR A 8 0.816 -9.385 -4.495 1.00 25.00 C ATOM 99 C THR A 8 1.684 -9.711 -5.710 1.00 25.00 C ATOM 100 O THR A 8 1.306 -10.519 -6.543 1.00 25.00 O ATOM 101 CB THR A 8 -0.208 -8.319 -4.936 1.00 25.00 C ATOM 102 OG1 THR A 8 0.474 -7.099 -5.224 1.00 25.00 O ATOM 103 CG2 THR A 8 -1.219 -8.036 -3.806 1.00 25.00 C ATOM 0 H THR A 8 2.093 -8.028 -3.493 1.00 25.00 H new ATOM 0 HA THR A 8 0.329 -10.301 -4.160 1.00 25.00 H new ATOM 0 HB THR A 8 -0.732 -8.693 -5.816 1.00 25.00 H new ATOM 0 HG1 THR A 8 0.678 -6.633 -4.387 1.00 25.00 H new ATOM 0 HG21 THR A 8 -1.933 -7.281 -4.137 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.751 -8.954 -3.556 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.689 -7.673 -2.926 1.00 25.00 H new ATOM 111 N SER A 9 2.863 -9.139 -5.804 1.00 25.00 N ATOM 112 CA SER A 9 3.772 -9.404 -6.940 1.00 25.00 C ATOM 113 C SER A 9 4.927 -10.264 -6.432 1.00 25.00 C ATOM 114 O SER A 9 5.095 -10.415 -5.238 1.00 25.00 O ATOM 115 CB SER A 9 4.307 -8.075 -7.481 1.00 25.00 C ATOM 116 OG SER A 9 3.221 -7.246 -7.863 1.00 25.00 O ATOM 0 H SER A 9 3.232 -8.483 -5.115 1.00 25.00 H new ATOM 0 HA SER A 9 3.246 -9.923 -7.741 1.00 25.00 H new ATOM 0 HB2 SER A 9 4.908 -7.577 -6.721 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.959 -8.255 -8.336 1.00 25.00 H new ATOM 0 HG SER A 9 3.564 -6.395 -8.207 1.00 25.00 H new ATOM 122 N ILE A 10 5.695 -10.871 -7.321 1.00 25.00 N ATOM 123 CA ILE A 10 6.815 -11.710 -6.886 1.00 25.00 C ATOM 124 C ILE A 10 8.011 -10.822 -6.522 1.00 25.00 C ATOM 125 O ILE A 10 8.451 -10.024 -7.361 1.00 25.00 O ATOM 126 CB ILE A 10 7.228 -12.692 -8.007 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.019 -13.558 -8.441 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.415 -13.584 -7.558 1.00 25.00 C ATOM 129 CD1 ILE A 10 5.517 -14.612 -7.397 1.00 25.00 C ATOM 0 H ILE A 10 5.573 -10.805 -8.332 1.00 25.00 H new ATOM 0 HA ILE A 10 6.501 -12.284 -6.014 1.00 25.00 H new ATOM 0 HB ILE A 10 7.558 -12.108 -8.866 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.190 -12.893 -8.683 1.00 25.00 H new ATOM 0 HG13 ILE A 10 6.285 -14.083 -9.358 1.00 25.00 H new ATOM 0 HG21 ILE A 10 8.684 -14.265 -8.366 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.271 -12.955 -7.313 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.125 -14.160 -6.679 1.00 25.00 H new ATOM 0 HD11 ILE A 10 4.669 -15.158 -7.810 1.00 25.00 H new ATOM 0 HD12 ILE A 10 6.322 -15.311 -7.169 1.00 25.00 H new ATOM 0 HD13 ILE A 10 5.210 -14.102 -6.484 1.00 25.00 H new ATOM 141 N CYS A 11 8.512 -10.952 -5.293 1.00 25.00 N ATOM 142 CA CYS A 11 9.656 -10.168 -4.822 1.00 25.00 C ATOM 143 C CYS A 11 10.948 -10.781 -5.371 1.00 25.00 C ATOM 144 O CYS A 11 11.013 -11.975 -5.639 1.00 25.00 O ATOM 145 CB CYS A 11 9.671 -10.214 -3.291 1.00 25.00 C ATOM 146 SG CYS A 11 8.088 -9.667 -2.539 1.00 25.00 S ATOM 0 H CYS A 11 8.139 -11.600 -4.599 1.00 25.00 H new ATOM 0 HA CYS A 11 9.579 -9.136 -5.164 1.00 25.00 H new ATOM 0 HB2 CYS A 11 9.888 -11.231 -2.966 1.00 25.00 H new ATOM 0 HB3 CYS A 11 10.479 -9.582 -2.922 1.00 25.00 H new ATOM 151 N SER A 12 11.978 -9.967 -5.506 1.00 25.00 N ATOM 152 CA SER A 12 13.269 -10.466 -5.953 1.00 25.00 C ATOM 153 C SER A 12 14.347 -9.585 -5.314 1.00 25.00 C ATOM 154 O SER A 12 14.089 -8.432 -5.036 1.00 25.00 O ATOM 155 CB SER A 12 13.386 -10.361 -7.480 1.00 25.00 C ATOM 156 OG SER A 12 13.173 -9.022 -7.911 1.00 25.00 O ATOM 0 H SER A 12 11.949 -8.965 -5.315 1.00 25.00 H new ATOM 0 HA SER A 12 13.383 -11.511 -5.667 1.00 25.00 H new ATOM 0 HB2 SER A 12 14.373 -10.698 -7.798 1.00 25.00 H new ATOM 0 HB3 SER A 12 12.657 -11.020 -7.952 1.00 25.00 H new ATOM 0 HG SER A 12 13.253 -8.976 -8.887 1.00 25.00 H new ATOM 162 N LEU A 13 15.529 -10.130 -5.081 1.00 25.00 N ATOM 163 CA LEU A 13 16.633 -9.359 -4.484 1.00 25.00 C ATOM 164 C LEU A 13 17.015 -8.184 -5.377 1.00 25.00 C ATOM 165 O LEU A 13 17.269 -7.076 -4.915 1.00 25.00 O ATOM 166 CB LEU A 13 17.838 -10.302 -4.275 1.00 25.00 C ATOM 167 CG LEU A 13 19.027 -9.750 -3.467 1.00 25.00 C ATOM 168 CD1 LEU A 13 19.704 -10.898 -2.714 1.00 25.00 C ATOM 169 CD2 LEU A 13 20.076 -9.036 -4.353 1.00 25.00 C ATOM 0 H LEU A 13 15.759 -11.101 -5.292 1.00 25.00 H new ATOM 0 HA LEU A 13 16.317 -8.951 -3.524 1.00 25.00 H new ATOM 0 HB2 LEU A 13 17.480 -11.204 -3.778 1.00 25.00 H new ATOM 0 HB3 LEU A 13 18.206 -10.604 -5.256 1.00 25.00 H new ATOM 0 HG LEU A 13 18.629 -9.009 -2.774 1.00 25.00 H new ATOM 0 HD11 LEU A 13 20.546 -10.511 -2.141 1.00 25.00 H new ATOM 0 HD12 LEU A 13 18.987 -11.362 -2.037 1.00 25.00 H new ATOM 0 HD13 LEU A 13 20.062 -11.640 -3.428 1.00 25.00 H new ATOM 0 HD21 LEU A 13 20.890 -8.668 -3.728 1.00 25.00 H new ATOM 0 HD22 LEU A 13 20.471 -9.738 -5.087 1.00 25.00 H new ATOM 0 HD23 LEU A 13 19.607 -8.198 -4.868 1.00 25.00 H new ATOM 181 N TYR A 14 16.990 -8.416 -6.675 1.00 25.00 N ATOM 182 CA TYR A 14 17.335 -7.411 -7.659 1.00 25.00 C ATOM 183 C TYR A 14 16.453 -6.165 -7.514 1.00 25.00 C ATOM 184 O TYR A 14 16.947 -5.056 -7.520 1.00 25.00 O ATOM 185 CB TYR A 14 17.181 -8.034 -9.051 1.00 25.00 C ATOM 186 CG TYR A 14 17.710 -7.159 -10.158 1.00 25.00 C ATOM 187 CD1 TYR A 14 19.055 -7.262 -10.577 1.00 25.00 C ATOM 188 CD2 TYR A 14 16.871 -6.224 -10.808 1.00 25.00 C ATOM 189 CE1 TYR A 14 19.553 -6.458 -11.635 1.00 25.00 C ATOM 190 CE2 TYR A 14 17.369 -5.418 -11.870 1.00 25.00 C ATOM 191 CZ TYR A 14 18.702 -5.545 -12.277 1.00 25.00 C ATOM 192 OH TYR A 14 19.192 -4.760 -13.289 1.00 25.00 O ATOM 0 H TYR A 14 16.727 -9.315 -7.079 1.00 25.00 H new ATOM 0 HA TYR A 14 18.365 -7.087 -7.508 1.00 25.00 H new ATOM 0 HB2 TYR A 14 17.703 -8.991 -9.073 1.00 25.00 H new ATOM 0 HB3 TYR A 14 16.127 -8.242 -9.234 1.00 25.00 H new ATOM 0 HD1 TYR A 14 19.714 -7.963 -10.085 1.00 25.00 H new ATOM 0 HD2 TYR A 14 15.842 -6.121 -10.495 1.00 25.00 H new ATOM 0 HE1 TYR A 14 20.584 -6.548 -11.945 1.00 25.00 H new ATOM 0 HE2 TYR A 14 16.719 -4.709 -12.361 1.00 25.00 H new ATOM 0 HH TYR A 14 18.478 -4.183 -13.630 1.00 25.00 H new ATOM 202 N GLN A 15 15.151 -6.364 -7.373 1.00 25.00 N ATOM 203 CA GLN A 15 14.248 -5.222 -7.179 1.00 25.00 C ATOM 204 C GLN A 15 14.414 -4.641 -5.778 1.00 25.00 C ATOM 205 O GLN A 15 14.409 -3.438 -5.604 1.00 25.00 O ATOM 206 CB GLN A 15 12.787 -5.654 -7.346 1.00 25.00 C ATOM 207 CG GLN A 15 11.839 -4.464 -7.523 1.00 25.00 C ATOM 208 CD GLN A 15 10.407 -4.853 -7.322 1.00 25.00 C ATOM 209 OE1 GLN A 15 9.864 -4.682 -6.259 1.00 25.00 O ATOM 210 NE2 GLN A 15 9.805 -5.407 -8.354 1.00 25.00 N ATOM 0 H GLN A 15 14.698 -7.278 -7.387 1.00 25.00 H new ATOM 0 HA GLN A 15 14.502 -4.472 -7.928 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.703 -6.313 -8.210 1.00 25.00 H new ATOM 0 HB3 GLN A 15 12.481 -6.232 -6.474 1.00 25.00 H new ATOM 0 HG2 GLN A 15 12.105 -3.680 -6.814 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.964 -4.046 -8.522 1.00 25.00 H new ATOM 0 HE21 GLN A 15 10.308 -5.530 -9.233 1.00 25.00 H new ATOM 0 HE22 GLN A 15 8.835 -5.713 -8.275 1.00 25.00 H new ATOM 219 N LEU A 16 14.597 -5.491 -4.772 1.00 25.00 N ATOM 220 CA LEU A 16 14.730 -5.025 -3.401 1.00 25.00 C ATOM 221 C LEU A 16 15.934 -4.113 -3.187 1.00 25.00 C ATOM 222 O LEU A 16 15.902 -3.226 -2.376 1.00 25.00 O ATOM 223 CB LEU A 16 14.827 -6.199 -2.429 1.00 25.00 C ATOM 224 CG LEU A 16 13.771 -6.230 -1.304 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.344 -6.332 -1.896 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.029 -7.385 -0.375 1.00 25.00 C ATOM 0 H LEU A 16 14.656 -6.503 -4.883 1.00 25.00 H new ATOM 0 HA LEU A 16 13.829 -4.444 -3.204 1.00 25.00 H new ATOM 0 HB2 LEU A 16 14.750 -7.125 -2.999 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.817 -6.187 -1.972 1.00 25.00 H new ATOM 0 HG LEU A 16 13.846 -5.300 -0.740 1.00 25.00 H new ATOM 0 HD11 LEU A 16 11.615 -6.352 -1.086 1.00 25.00 H new ATOM 0 HD12 LEU A 16 12.153 -5.470 -2.535 1.00 25.00 H new ATOM 0 HD13 LEU A 16 12.259 -7.246 -2.484 1.00 25.00 H new ATOM 0 HD21 LEU A 16 13.276 -7.393 0.413 1.00 25.00 H new ATOM 0 HD22 LEU A 16 13.980 -8.320 -0.934 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.019 -7.280 0.070 1.00 25.00 H new ATOM 238 N GLU A 17 16.996 -4.283 -3.968 1.00 25.00 N ATOM 239 CA GLU A 17 18.176 -3.421 -3.876 1.00 25.00 C ATOM 240 C GLU A 17 17.821 -1.984 -4.247 1.00 25.00 C ATOM 241 O GLU A 17 18.459 -1.050 -3.775 1.00 25.00 O ATOM 242 CB GLU A 17 19.270 -3.933 -4.786 1.00 25.00 C ATOM 243 CG GLU A 17 20.049 -5.128 -4.225 1.00 25.00 C ATOM 244 CD GLU A 17 21.088 -5.631 -5.186 1.00 25.00 C ATOM 245 OE1 GLU A 17 20.840 -6.086 -6.287 1.00 25.00 O ATOM 246 OE2 GLU A 17 22.295 -5.554 -4.713 1.00 25.00 O ATOM 0 H GLU A 17 17.066 -5.013 -4.677 1.00 25.00 H new ATOM 0 HA GLU A 17 18.533 -3.437 -2.846 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.828 -4.218 -5.741 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.969 -3.121 -4.988 1.00 25.00 H new ATOM 0 HG2 GLU A 17 20.530 -4.839 -3.291 1.00 25.00 H new ATOM 0 HG3 GLU A 17 19.354 -5.934 -3.990 1.00 25.00 H new ATOM 254 N ASN A 18 16.765 -1.801 -5.033 1.00 25.00 N ATOM 255 CA ASN A 18 16.333 -0.445 -5.409 1.00 25.00 C ATOM 256 C ASN A 18 15.761 0.332 -4.222 1.00 25.00 C ATOM 257 O ASN A 18 15.626 1.551 -4.289 1.00 25.00 O ATOM 258 CB ASN A 18 15.305 -0.534 -6.542 1.00 25.00 C ATOM 259 CG ASN A 18 15.093 0.775 -7.218 1.00 25.00 C ATOM 260 OD1 ASN A 18 16.032 1.370 -7.738 1.00 25.00 O ATOM 261 ND2 ASN A 18 13.861 1.237 -7.256 1.00 25.00 N ATOM 0 H ASN A 18 16.197 -2.555 -5.420 1.00 25.00 H new ATOM 0 HA ASN A 18 17.210 0.105 -5.750 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.638 -1.269 -7.275 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.356 -0.891 -6.141 1.00 25.00 H new ATOM 0 HD21 ASN A 18 13.661 2.118 -7.729 1.00 25.00 H new ATOM 0 HD22 ASN A 18 13.106 0.714 -6.812 1.00 25.00 H new ATOM 268 N TYR A 19 15.449 -0.366 -3.147 1.00 25.00 N ATOM 269 CA TYR A 19 14.917 0.254 -1.934 1.00 25.00 C ATOM 270 C TYR A 19 16.063 0.462 -0.920 1.00 25.00 C ATOM 271 O TYR A 19 15.808 0.758 0.245 1.00 25.00 O ATOM 272 CB TYR A 19 13.820 -0.609 -1.296 1.00 25.00 C ATOM 273 CG TYR A 19 12.646 -0.862 -2.196 1.00 25.00 C ATOM 274 CD1 TYR A 19 12.727 -1.839 -3.227 1.00 25.00 C ATOM 275 CD2 TYR A 19 11.448 -0.156 -2.024 1.00 25.00 C ATOM 276 CE1 TYR A 19 11.597 -2.097 -4.061 1.00 25.00 C ATOM 277 CE2 TYR A 19 10.334 -0.402 -2.862 1.00 25.00 C ATOM 278 CZ TYR A 19 10.421 -1.376 -3.866 1.00 25.00 C ATOM 279 OH TYR A 19 9.323 -1.623 -4.626 1.00 25.00 O ATOM 0 H TYR A 19 15.555 -1.379 -3.083 1.00 25.00 H new ATOM 0 HA TYR A 19 14.477 1.213 -2.208 1.00 25.00 H new ATOM 0 HB2 TYR A 19 14.250 -1.565 -0.999 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.470 -0.121 -0.387 1.00 25.00 H new ATOM 0 HD1 TYR A 19 13.645 -2.387 -3.379 1.00 25.00 H new ATOM 0 HD2 TYR A 19 11.374 0.585 -1.242 1.00 25.00 H new ATOM 0 HE1 TYR A 19 11.654 -2.846 -4.837 1.00 25.00 H new ATOM 0 HE2 TYR A 19 9.421 0.159 -2.728 1.00 25.00 H new ATOM 0 HH TYR A 19 8.594 -1.028 -4.351 1.00 25.00 H new ATOM 289 N CYS A 20 17.319 0.314 -1.364 1.00 25.00 N ATOM 290 CA CYS A 20 18.481 0.583 -0.495 1.00 25.00 C ATOM 291 C CYS A 20 18.470 2.029 0.000 1.00 25.00 C ATOM 292 O CYS A 20 18.997 2.353 1.071 1.00 25.00 O ATOM 293 CB CYS A 20 19.817 0.291 -1.230 1.00 25.00 C ATOM 294 SG CYS A 20 21.268 0.205 -0.137 1.00 25.00 S ATOM 0 H CYS A 20 17.559 0.013 -2.309 1.00 25.00 H new ATOM 0 HA CYS A 20 18.404 -0.086 0.362 1.00 25.00 H new ATOM 0 HB2 CYS A 20 19.724 -0.653 -1.767 1.00 25.00 H new ATOM 0 HB3 CYS A 20 19.985 1.067 -1.977 1.00 25.00 H new ATOM 299 N ASN A 21 17.919 2.924 -0.824 1.00 25.00 N ATOM 300 CA ASN A 21 17.836 4.356 -0.499 1.00 25.00 C ATOM 301 C ASN A 21 16.520 4.959 -0.943 1.00 25.00 C ATOM 302 O ASN A 21 15.767 4.457 -1.751 1.00 25.00 O ATOM 303 CB ASN A 21 19.029 5.117 -1.136 1.00 25.00 C ATOM 304 CG ASN A 21 19.818 5.865 -0.088 1.00 25.00 C ATOM 305 OD1 ASN A 21 20.982 5.698 0.119 1.00 25.00 O ATOM 306 ND2 ASN A 21 19.132 6.746 0.624 1.00 25.00 N ATOM 307 OXT ASN A 21 16.236 6.082 -0.382 1.00 25.00 O ATOM 0 H ASN A 21 17.519 2.682 -1.731 1.00 25.00 H new ATOM 0 HA ASN A 21 17.888 4.456 0.585 1.00 25.00 H new ATOM 0 HB2 ASN A 21 19.681 4.412 -1.652 1.00 25.00 H new ATOM 0 HB3 ASN A 21 18.660 5.817 -1.886 1.00 25.00 H new ATOM 0 HD21 ASN A 21 19.598 7.286 1.353 1.00 25.00 H new ATOM 0 HD22 ASN A 21 18.138 6.885 0.443 1.00 25.00 H new ATOM 316 N PHE B 31 18.019 -16.186 -0.970 1.00 25.00 N ATOM 317 CA PHE B 31 16.812 -15.346 -1.176 1.00 25.00 C ATOM 318 C PHE B 31 15.686 -16.094 -1.854 1.00 25.00 C ATOM 319 O PHE B 31 15.853 -16.821 -2.812 1.00 25.00 O ATOM 320 CB PHE B 31 17.179 -14.076 -1.981 1.00 25.00 C ATOM 321 CG PHE B 31 16.072 -13.043 -2.045 1.00 25.00 C ATOM 322 CD1 PHE B 31 14.981 -13.235 -2.906 1.00 25.00 C ATOM 323 CD2 PHE B 31 16.127 -11.907 -1.228 1.00 25.00 C ATOM 324 CE1 PHE B 31 13.955 -12.294 -2.961 1.00 25.00 C ATOM 325 CE2 PHE B 31 15.107 -10.952 -1.279 1.00 25.00 C ATOM 326 CZ PHE B 31 14.031 -11.149 -2.157 1.00 25.00 C ATOM 0 HA PHE B 31 16.449 -15.061 -0.189 1.00 25.00 H new ATOM 0 HB2 PHE B 31 18.063 -13.619 -1.535 1.00 25.00 H new ATOM 0 HB3 PHE B 31 17.449 -14.367 -2.996 1.00 25.00 H new ATOM 0 HD1 PHE B 31 14.936 -14.116 -3.529 1.00 25.00 H new ATOM 0 HD2 PHE B 31 16.961 -11.768 -0.556 1.00 25.00 H new ATOM 0 HE1 PHE B 31 13.110 -12.446 -3.616 1.00 25.00 H new ATOM 0 HE2 PHE B 31 15.147 -10.074 -0.651 1.00 25.00 H new ATOM 0 HZ PHE B 31 13.249 -10.406 -2.214 1.00 25.00 H new ATOM 337 N VAL B 32 14.483 -15.946 -1.292 1.00 25.00 N ATOM 338 CA VAL B 32 13.299 -16.635 -1.842 1.00 25.00 C ATOM 339 C VAL B 32 12.398 -15.652 -2.640 1.00 25.00 C ATOM 340 O VAL B 32 11.834 -14.707 -2.083 1.00 25.00 O ATOM 341 CB VAL B 32 12.457 -17.339 -0.738 1.00 25.00 C ATOM 342 CG1 VAL B 32 13.023 -18.722 -0.454 1.00 25.00 C ATOM 343 CG2 VAL B 32 12.447 -16.525 0.573 1.00 25.00 C ATOM 0 H VAL B 32 14.298 -15.368 -0.472 1.00 25.00 H new ATOM 0 HA VAL B 32 13.677 -17.403 -2.517 1.00 25.00 H new ATOM 0 HB VAL B 32 11.434 -17.419 -1.107 1.00 25.00 H new ATOM 0 HG11 VAL B 32 12.428 -19.207 0.320 1.00 25.00 H new ATOM 0 HG12 VAL B 32 12.993 -19.321 -1.364 1.00 25.00 H new ATOM 0 HG13 VAL B 32 14.054 -18.630 -0.114 1.00 25.00 H new ATOM 0 HG21 VAL B 32 11.850 -17.047 1.321 1.00 25.00 H new ATOM 0 HG22 VAL B 32 13.468 -16.411 0.939 1.00 25.00 H new ATOM 0 HG23 VAL B 32 12.017 -15.541 0.387 1.00 25.00 H new ATOM 353 N ASN B 33 12.316 -15.890 -3.937 1.00 25.00 N ATOM 354 CA ASN B 33 11.489 -15.078 -4.827 1.00 25.00 C ATOM 355 C ASN B 33 10.043 -15.531 -4.692 1.00 25.00 C ATOM 356 O ASN B 33 9.609 -16.452 -5.376 1.00 25.00 O ATOM 357 CB ASN B 33 11.946 -15.236 -6.290 1.00 25.00 C ATOM 358 CG ASN B 33 13.157 -14.398 -6.636 1.00 25.00 C ATOM 359 OD1 ASN B 33 13.897 -13.974 -5.771 1.00 25.00 O ATOM 360 ND2 ASN B 33 13.345 -14.132 -7.902 1.00 25.00 N ATOM 0 H ASN B 33 12.816 -16.646 -4.406 1.00 25.00 H new ATOM 0 HA ASN B 33 11.586 -14.028 -4.551 1.00 25.00 H new ATOM 0 HB2 ASN B 33 12.173 -16.285 -6.480 1.00 25.00 H new ATOM 0 HB3 ASN B 33 11.124 -14.963 -6.951 1.00 25.00 H new ATOM 0 HD21 ASN B 33 14.133 -13.552 -8.190 1.00 25.00 H new ATOM 0 HD22 ASN B 33 12.704 -14.505 -8.602 1.00 25.00 H new ATOM 367 N GLN B 34 9.328 -14.911 -3.780 1.00 25.00 N ATOM 368 CA GLN B 34 7.936 -15.269 -3.498 1.00 25.00 C ATOM 369 C GLN B 34 7.232 -13.989 -3.074 1.00 25.00 C ATOM 370 O GLN B 34 7.872 -12.922 -3.010 1.00 25.00 O ATOM 371 CB GLN B 34 7.876 -16.345 -2.401 1.00 25.00 C ATOM 372 CG GLN B 34 8.532 -15.964 -1.076 1.00 25.00 C ATOM 373 CD GLN B 34 8.642 -17.124 -0.100 1.00 25.00 C ATOM 374 OE1 GLN B 34 8.589 -18.275 -0.480 1.00 25.00 O ATOM 375 NE2 GLN B 34 8.881 -16.826 1.144 1.00 25.00 N ATOM 0 H GLN B 34 9.684 -14.145 -3.209 1.00 25.00 H new ATOM 0 HA GLN B 34 7.445 -15.692 -4.374 1.00 25.00 H new ATOM 0 HB2 GLN B 34 6.831 -16.590 -2.213 1.00 25.00 H new ATOM 0 HB3 GLN B 34 8.353 -17.250 -2.777 1.00 25.00 H new ATOM 0 HG2 GLN B 34 9.529 -15.569 -1.273 1.00 25.00 H new ATOM 0 HG3 GLN B 34 7.958 -15.162 -0.612 1.00 25.00 H new ATOM 0 HE21 GLN B 34 8.920 -15.849 1.436 1.00 25.00 H new ATOM 0 HE22 GLN B 34 9.029 -17.569 1.827 1.00 25.00 H new ATOM 384 N HIS B 35 5.946 -14.070 -2.774 1.00 25.00 N ATOM 385 CA HIS B 35 5.184 -12.898 -2.301 1.00 25.00 C ATOM 386 C HIS B 35 5.547 -12.637 -0.843 1.00 25.00 C ATOM 387 O HIS B 35 4.811 -13.002 0.059 1.00 25.00 O ATOM 388 CB HIS B 35 3.676 -13.137 -2.420 1.00 25.00 C ATOM 389 CG HIS B 35 3.204 -13.417 -3.813 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.301 -12.501 -4.841 1.00 25.00 N ATOM 391 CD2 HIS B 35 2.584 -14.492 -4.358 1.00 25.00 C ATOM 392 CE1 HIS B 35 2.757 -13.024 -5.938 1.00 25.00 C ATOM 393 NE2 HIS B 35 2.338 -14.231 -5.661 1.00 25.00 N ATOM 0 H HIS B 35 5.398 -14.927 -2.845 1.00 25.00 H new ATOM 0 HA HIS B 35 5.439 -12.036 -2.918 1.00 25.00 H new ATOM 0 HB2 HIS B 35 3.401 -13.976 -1.781 1.00 25.00 H new ATOM 0 HB3 HIS B 35 3.150 -12.261 -2.040 1.00 25.00 H new ATOM 0 HD1 HIS B 35 3.721 -11.574 -4.772 1.00 25.00 H new ATOM 0 HD2 HIS B 35 2.329 -15.404 -3.838 1.00 25.00 H new ATOM 0 HE1 HIS B 35 2.676 -12.533 -6.897 1.00 25.00 H new ATOM 402 N LEU B 36 6.690 -12.018 -0.621 1.00 25.00 N ATOM 403 CA LEU B 36 7.118 -11.708 0.721 1.00 25.00 C ATOM 404 C LEU B 36 6.199 -10.626 1.242 1.00 25.00 C ATOM 405 O LEU B 36 5.947 -9.625 0.594 1.00 25.00 O ATOM 406 CB LEU B 36 8.589 -11.244 0.758 1.00 25.00 C ATOM 407 CG LEU B 36 9.653 -12.319 0.440 1.00 25.00 C ATOM 408 CD1 LEU B 36 11.027 -11.666 0.265 1.00 25.00 C ATOM 409 CD2 LEU B 36 9.716 -13.330 1.577 1.00 25.00 C ATOM 0 H LEU B 36 7.335 -11.722 -1.354 1.00 25.00 H new ATOM 0 HA LEU B 36 7.064 -12.599 1.346 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.708 -10.425 0.049 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.796 -10.840 1.749 1.00 25.00 H new ATOM 0 HG LEU B 36 9.377 -12.825 -0.485 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.769 -12.433 0.041 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.987 -10.949 -0.555 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.304 -11.150 1.184 1.00 25.00 H new ATOM 0 HD21 LEU B 36 10.467 -14.087 1.350 1.00 25.00 H new ATOM 0 HD22 LEU B 36 9.983 -12.820 2.503 1.00 25.00 H new ATOM 0 HD23 LEU B 36 8.743 -13.808 1.693 1.00 25.00 H new ATOM 421 N CYS B 37 5.767 -10.831 2.469 1.00 25.00 N ATOM 422 CA CYS B 37 4.849 -9.930 3.117 1.00 25.00 C ATOM 423 C CYS B 37 5.126 -10.082 4.616 1.00 25.00 C ATOM 424 O CYS B 37 5.806 -11.043 5.034 1.00 25.00 O ATOM 425 CB CYS B 37 3.410 -10.318 2.743 1.00 25.00 C ATOM 426 SG CYS B 37 2.257 -8.923 2.843 1.00 25.00 S ATOM 0 H CYS B 37 6.045 -11.628 3.041 1.00 25.00 H new ATOM 0 HA CYS B 37 4.975 -8.891 2.814 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.399 -10.721 1.730 1.00 25.00 H new ATOM 0 HB3 CYS B 37 3.069 -11.113 3.406 1.00 25.00 H new ATOM 431 N GLY B 38 4.588 -9.191 5.412 1.00 25.00 N ATOM 432 CA GLY B 38 4.784 -9.274 6.856 1.00 25.00 C ATOM 433 C GLY B 38 6.220 -9.121 7.276 1.00 25.00 C ATOM 434 O GLY B 38 7.008 -8.457 6.594 1.00 25.00 O ATOM 0 H GLY B 38 4.017 -8.406 5.099 1.00 25.00 H new ATOM 0 HA2 GLY B 38 4.188 -8.501 7.341 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.410 -10.234 7.211 1.00 25.00 H new ATOM 438 N SER B 39 6.594 -9.783 8.372 1.00 25.00 N ATOM 439 CA SER B 39 7.945 -9.647 8.938 1.00 25.00 C ATOM 440 C SER B 39 9.050 -10.098 7.965 1.00 25.00 C ATOM 441 O SER B 39 10.128 -9.557 7.936 1.00 25.00 O ATOM 442 CB SER B 39 8.061 -10.478 10.210 1.00 25.00 C ATOM 443 OG SER B 39 7.563 -11.788 10.001 1.00 25.00 O ATOM 0 H SER B 39 5.985 -10.418 8.887 1.00 25.00 H new ATOM 0 HA SER B 39 8.087 -8.586 9.145 1.00 25.00 H new ATOM 0 HB2 SER B 39 9.103 -10.526 10.525 1.00 25.00 H new ATOM 0 HB3 SER B 39 7.506 -9.997 11.016 1.00 25.00 H new ATOM 0 HG SER B 39 7.648 -12.306 10.829 1.00 25.00 H new ATOM 449 N HIS B 40 8.741 -11.078 7.140 1.00 25.00 N ATOM 450 CA HIS B 40 9.682 -11.638 6.196 1.00 25.00 C ATOM 451 C HIS B 40 10.119 -10.645 5.110 1.00 25.00 C ATOM 452 O HIS B 40 11.285 -10.673 4.659 1.00 25.00 O ATOM 453 CB HIS B 40 9.102 -12.893 5.550 1.00 25.00 C ATOM 454 CG HIS B 40 9.064 -14.057 6.475 1.00 25.00 C ATOM 455 ND1 HIS B 40 8.356 -15.226 6.218 1.00 25.00 N ATOM 456 CD2 HIS B 40 9.659 -14.278 7.669 1.00 25.00 C ATOM 457 CE1 HIS B 40 8.542 -16.078 7.221 1.00 25.00 C ATOM 458 NE2 HIS B 40 9.322 -15.519 8.105 1.00 25.00 N ATOM 0 H HIS B 40 7.818 -11.512 7.107 1.00 25.00 H new ATOM 0 HA HIS B 40 10.575 -11.891 6.768 1.00 25.00 H new ATOM 0 HB2 HIS B 40 8.092 -12.681 5.200 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.696 -13.152 4.673 1.00 25.00 H new ATOM 0 HD2 HIS B 40 10.298 -13.581 8.191 1.00 25.00 H new ATOM 0 HE1 HIS B 40 8.118 -17.069 7.292 1.00 25.00 H new ATOM 0 HE2 HIS B 40 9.628 -15.944 8.980 1.00 25.00 H new ATOM 467 N LEU B 41 9.224 -9.748 4.713 1.00 25.00 N ATOM 468 CA LEU B 41 9.568 -8.734 3.731 1.00 25.00 C ATOM 469 C LEU B 41 10.586 -7.773 4.320 1.00 25.00 C ATOM 470 O LEU B 41 11.623 -7.526 3.710 1.00 25.00 O ATOM 471 CB LEU B 41 8.308 -8.006 3.262 1.00 25.00 C ATOM 472 CG LEU B 41 8.515 -6.924 2.173 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.201 -7.441 0.878 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.135 -6.343 1.831 1.00 25.00 C ATOM 0 H LEU B 41 8.264 -9.704 5.054 1.00 25.00 H new ATOM 0 HA LEU B 41 10.018 -9.208 2.859 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.605 -8.747 2.881 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.840 -7.537 4.127 1.00 25.00 H new ATOM 0 HG LEU B 41 9.194 -6.174 2.579 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.307 -6.619 0.170 1.00 25.00 H new ATOM 0 HD12 LEU B 41 10.186 -7.839 1.122 1.00 25.00 H new ATOM 0 HD13 LEU B 41 8.592 -8.228 0.433 1.00 25.00 H new ATOM 0 HD21 LEU B 41 7.243 -5.575 1.065 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.488 -7.137 1.460 1.00 25.00 H new ATOM 0 HD23 LEU B 41 6.694 -5.903 2.725 1.00 25.00 H new ATOM 486 N VAL B 42 10.314 -7.238 5.501 1.00 25.00 N ATOM 487 CA VAL B 42 11.218 -6.235 6.096 1.00 25.00 C ATOM 488 C VAL B 42 12.532 -6.888 6.532 1.00 25.00 C ATOM 489 O VAL B 42 13.579 -6.267 6.443 1.00 25.00 O ATOM 490 CB VAL B 42 10.537 -5.430 7.278 1.00 25.00 C ATOM 491 CG1 VAL B 42 9.301 -4.666 6.749 1.00 25.00 C ATOM 492 CG2 VAL B 42 10.088 -6.366 8.414 1.00 25.00 C ATOM 0 H VAL B 42 9.496 -7.468 6.065 1.00 25.00 H new ATOM 0 HA VAL B 42 11.444 -5.500 5.324 1.00 25.00 H new ATOM 0 HB VAL B 42 11.277 -4.733 7.670 1.00 25.00 H new ATOM 0 HG11 VAL B 42 8.837 -4.114 7.567 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.610 -3.969 5.970 1.00 25.00 H new ATOM 0 HG13 VAL B 42 8.584 -5.376 6.337 1.00 25.00 H new ATOM 0 HG21 VAL B 42 9.625 -5.779 9.207 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.367 -7.087 8.028 1.00 25.00 H new ATOM 0 HG23 VAL B 42 10.953 -6.896 8.812 1.00 25.00 H new ATOM 502 N GLU B 43 12.485 -8.160 6.907 1.00 25.00 N ATOM 503 CA GLU B 43 13.699 -8.910 7.282 1.00 25.00 C ATOM 504 C GLU B 43 14.593 -9.028 6.072 1.00 25.00 C ATOM 505 O GLU B 43 15.780 -8.719 6.143 1.00 25.00 O ATOM 506 CB GLU B 43 13.347 -10.281 7.803 1.00 25.00 C ATOM 507 CG GLU B 43 14.525 -11.148 8.327 1.00 25.00 C ATOM 508 CD GLU B 43 14.039 -12.488 8.823 1.00 25.00 C ATOM 509 OE1 GLU B 43 13.856 -12.749 9.977 1.00 25.00 O ATOM 510 OE2 GLU B 43 13.690 -13.288 7.871 1.00 25.00 O ATOM 0 H GLU B 43 11.623 -8.703 6.963 1.00 25.00 H new ATOM 0 HA GLU B 43 14.218 -8.374 8.077 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.624 -10.164 8.611 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.847 -10.831 7.006 1.00 25.00 H new ATOM 0 HG2 GLU B 43 15.254 -11.295 7.530 1.00 25.00 H new ATOM 0 HG3 GLU B 43 15.036 -10.622 9.134 1.00 25.00 H new ATOM 518 N ALA B 44 14.020 -9.431 4.936 1.00 25.00 N ATOM 519 CA ALA B 44 14.815 -9.575 3.705 1.00 25.00 C ATOM 520 C ALA B 44 15.408 -8.203 3.293 1.00 25.00 C ATOM 521 O ALA B 44 16.564 -8.076 2.954 1.00 25.00 O ATOM 522 CB ALA B 44 13.962 -10.160 2.597 1.00 25.00 C ATOM 0 H ALA B 44 13.031 -9.660 4.838 1.00 25.00 H new ATOM 0 HA ALA B 44 15.642 -10.260 3.890 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.561 -10.262 1.692 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.594 -11.140 2.900 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.117 -9.500 2.401 1.00 25.00 H new ATOM 528 N LEU B 45 14.590 -7.179 3.356 1.00 25.00 N ATOM 529 CA LEU B 45 15.021 -5.831 2.975 1.00 25.00 C ATOM 530 C LEU B 45 16.102 -5.315 3.935 1.00 25.00 C ATOM 531 O LEU B 45 17.095 -4.764 3.488 1.00 25.00 O ATOM 532 CB LEU B 45 13.794 -4.923 2.874 1.00 25.00 C ATOM 533 CG LEU B 45 13.898 -3.769 1.843 1.00 25.00 C ATOM 534 CD1 LEU B 45 12.490 -3.366 1.412 1.00 25.00 C ATOM 535 CD2 LEU B 45 14.659 -2.548 2.303 1.00 25.00 C ATOM 0 H LEU B 45 13.620 -7.241 3.666 1.00 25.00 H new ATOM 0 HA LEU B 45 15.491 -5.843 1.992 1.00 25.00 H new ATOM 0 HB2 LEU B 45 12.930 -5.537 2.620 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.601 -4.492 3.857 1.00 25.00 H new ATOM 0 HG LEU B 45 14.484 -4.165 1.014 1.00 25.00 H new ATOM 0 HD11 LEU B 45 12.550 -2.555 0.687 1.00 25.00 H new ATOM 0 HD12 LEU B 45 11.989 -4.222 0.959 1.00 25.00 H new ATOM 0 HD13 LEU B 45 11.924 -3.033 2.282 1.00 25.00 H new ATOM 0 HD21 LEU B 45 14.670 -1.805 1.506 1.00 25.00 H new ATOM 0 HD22 LEU B 45 14.174 -2.128 3.184 1.00 25.00 H new ATOM 0 HD23 LEU B 45 15.682 -2.829 2.551 1.00 25.00 H new ATOM 547 N TYR B 46 15.975 -5.602 5.225 1.00 25.00 N ATOM 548 CA TYR B 46 17.002 -5.228 6.198 1.00 25.00 C ATOM 549 C TYR B 46 18.319 -5.849 5.774 1.00 25.00 C ATOM 550 O TYR B 46 19.326 -5.119 5.646 1.00 25.00 O ATOM 551 CB TYR B 46 16.630 -5.698 7.623 1.00 25.00 C ATOM 552 CG TYR B 46 17.653 -5.350 8.687 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.806 -6.113 8.869 1.00 25.00 C ATOM 554 CD2 TYR B 46 17.434 -4.240 9.524 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.753 -5.771 9.886 1.00 25.00 C ATOM 556 CE2 TYR B 46 18.351 -3.904 10.545 1.00 25.00 C ATOM 557 CZ TYR B 46 19.514 -4.680 10.707 1.00 25.00 C ATOM 558 OH TYR B 46 20.404 -4.308 11.662 1.00 25.00 O ATOM 0 H TYR B 46 15.174 -6.091 5.624 1.00 25.00 H new ATOM 0 HA TYR B 46 17.085 -4.141 6.223 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.673 -5.256 7.899 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.491 -6.779 7.611 1.00 25.00 H new ATOM 0 HD1 TYR B 46 18.986 -6.970 8.237 1.00 25.00 H new ATOM 0 HD2 TYR B 46 16.550 -3.635 9.384 1.00 25.00 H new ATOM 0 HE1 TYR B 46 20.649 -6.360 10.013 1.00 25.00 H new ATOM 0 HE2 TYR B 46 18.162 -3.061 11.194 1.00 25.00 H new ATOM 0 HH TYR B 46 20.065 -3.521 12.137 1.00 25.00 H new ATOM 568 N LEU B 47 18.305 -7.163 5.545 1.00 25.00 N ATOM 569 CA LEU B 47 19.519 -7.898 5.203 1.00 25.00 C ATOM 570 C LEU B 47 20.152 -7.432 3.888 1.00 25.00 C ATOM 571 O LEU B 47 21.365 -7.404 3.763 1.00 25.00 O ATOM 572 CB LEU B 47 19.208 -9.401 5.109 1.00 25.00 C ATOM 573 CG LEU B 47 18.788 -10.157 6.372 1.00 25.00 C ATOM 574 CD1 LEU B 47 18.318 -11.533 5.987 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.943 -10.267 7.386 1.00 25.00 C ATOM 0 H LEU B 47 17.464 -7.739 5.591 1.00 25.00 H new ATOM 0 HA LEU B 47 20.239 -7.701 5.998 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.414 -9.526 4.372 1.00 25.00 H new ATOM 0 HB3 LEU B 47 20.094 -9.895 4.710 1.00 25.00 H new ATOM 0 HG LEU B 47 17.983 -9.600 6.851 1.00 25.00 H new ATOM 0 HD11 LEU B 47 18.017 -12.078 6.882 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.468 -11.451 5.309 1.00 25.00 H new ATOM 0 HD13 LEU B 47 19.128 -12.068 5.491 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.603 -10.810 8.268 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.777 -10.800 6.931 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.267 -9.268 7.678 1.00 25.00 H new ATOM 587 N VAL B 48 19.330 -7.033 2.933 1.00 25.00 N ATOM 588 CA VAL B 48 19.853 -6.565 1.637 1.00 25.00 C ATOM 589 C VAL B 48 20.523 -5.218 1.801 1.00 25.00 C ATOM 590 O VAL B 48 21.611 -5.018 1.284 1.00 25.00 O ATOM 591 CB VAL B 48 18.672 -6.481 0.600 1.00 25.00 C ATOM 592 CG1 VAL B 48 19.095 -5.726 -0.651 1.00 25.00 C ATOM 593 CG2 VAL B 48 18.252 -7.865 0.210 1.00 25.00 C ATOM 0 H VAL B 48 18.313 -7.019 3.016 1.00 25.00 H new ATOM 0 HA VAL B 48 20.598 -7.269 1.267 1.00 25.00 H new ATOM 0 HB VAL B 48 17.844 -5.949 1.069 1.00 25.00 H new ATOM 0 HG11 VAL B 48 18.260 -5.683 -1.350 1.00 25.00 H new ATOM 0 HG12 VAL B 48 19.394 -4.713 -0.381 1.00 25.00 H new ATOM 0 HG13 VAL B 48 19.934 -6.240 -1.120 1.00 25.00 H new ATOM 0 HG21 VAL B 48 17.434 -7.808 -0.508 1.00 25.00 H new ATOM 0 HG22 VAL B 48 19.095 -8.388 -0.241 1.00 25.00 H new ATOM 0 HG23 VAL B 48 17.920 -8.408 1.095 1.00 25.00 H new ATOM 603 N CYS B 49 19.874 -4.302 2.508 1.00 25.00 N ATOM 604 CA CYS B 49 20.381 -2.914 2.668 1.00 25.00 C ATOM 605 C CYS B 49 19.785 -2.084 3.806 1.00 25.00 C ATOM 606 O CYS B 49 20.172 -0.924 4.008 1.00 25.00 O ATOM 607 CB CYS B 49 20.033 -2.160 1.392 1.00 25.00 C ATOM 608 SG CYS B 49 21.469 -1.776 0.310 1.00 25.00 S ATOM 0 H CYS B 49 18.991 -4.480 2.987 1.00 25.00 H new ATOM 0 HA CYS B 49 21.442 -3.029 2.891 1.00 25.00 H new ATOM 0 HB2 CYS B 49 19.314 -2.749 0.823 1.00 25.00 H new ATOM 0 HB3 CYS B 49 19.538 -1.227 1.661 1.00 25.00 H new ATOM 613 N GLY B 50 18.768 -2.583 4.459 1.00 25.00 N ATOM 614 CA GLY B 50 17.904 -1.722 5.268 1.00 25.00 C ATOM 615 C GLY B 50 18.276 -1.629 6.726 1.00 25.00 C ATOM 616 O GLY B 50 17.387 -1.591 7.568 1.00 25.00 O ATOM 0 H GLY B 50 18.508 -3.569 4.456 1.00 25.00 H new ATOM 0 HA2 GLY B 50 17.916 -0.719 4.842 1.00 25.00 H new ATOM 0 HA3 GLY B 50 16.880 -2.088 5.193 1.00 25.00 H new ATOM 620 N GLU B 51 19.566 -1.596 7.040 1.00 25.00 N ATOM 621 CA GLU B 51 20.002 -1.521 8.432 1.00 25.00 C ATOM 622 C GLU B 51 19.510 -0.238 9.107 1.00 25.00 C ATOM 623 O GLU B 51 19.103 -0.249 10.253 1.00 25.00 O ATOM 624 CB GLU B 51 21.505 -1.672 8.507 1.00 25.00 C ATOM 625 CG GLU B 51 21.988 -2.999 7.952 1.00 25.00 C ATOM 626 CD GLU B 51 23.315 -3.424 8.515 1.00 25.00 C ATOM 627 OE1 GLU B 51 23.489 -4.460 9.054 1.00 25.00 O ATOM 628 OE2 GLU B 51 24.253 -2.522 8.385 1.00 25.00 O ATOM 0 H GLU B 51 20.323 -1.620 6.357 1.00 25.00 H new ATOM 0 HA GLU B 51 19.553 -2.345 8.987 1.00 25.00 H new ATOM 0 HB2 GLU B 51 21.976 -0.859 7.955 1.00 25.00 H new ATOM 0 HB3 GLU B 51 21.824 -1.579 9.545 1.00 25.00 H new ATOM 0 HG2 GLU B 51 21.246 -3.768 8.167 1.00 25.00 H new ATOM 0 HG3 GLU B 51 22.067 -2.926 6.867 1.00 25.00 H new ATOM 636 N GLN B 52 19.516 0.876 8.378 1.00 25.00 N ATOM 637 CA GLN B 52 19.042 2.128 8.945 1.00 25.00 C ATOM 638 C GLN B 52 17.527 2.281 8.733 1.00 25.00 C ATOM 639 O GLN B 52 16.918 3.282 9.146 1.00 25.00 O ATOM 640 CB GLN B 52 19.784 3.315 8.331 1.00 25.00 C ATOM 641 CG GLN B 52 19.530 3.480 6.834 1.00 25.00 C ATOM 642 CD GLN B 52 20.383 4.566 6.211 1.00 25.00 C ATOM 643 OE1 GLN B 52 20.452 5.656 6.729 1.00 25.00 O ATOM 644 NE2 GLN B 52 21.040 4.273 5.102 1.00 25.00 N ATOM 0 H GLN B 52 19.838 0.934 7.412 1.00 25.00 H new ATOM 0 HA GLN B 52 19.242 2.111 10.016 1.00 25.00 H new ATOM 0 HB2 GLN B 52 19.484 4.228 8.846 1.00 25.00 H new ATOM 0 HB3 GLN B 52 20.854 3.192 8.499 1.00 25.00 H new ATOM 0 HG2 GLN B 52 19.728 2.534 6.330 1.00 25.00 H new ATOM 0 HG3 GLN B 52 18.478 3.713 6.672 1.00 25.00 H new ATOM 0 HE21 GLN B 52 20.959 3.343 4.692 1.00 25.00 H new ATOM 0 HE22 GLN B 52 21.628 4.977 4.656 1.00 25.00 H new ATOM 653 N GLY B 53 16.933 1.309 8.054 1.00 25.00 N ATOM 654 CA GLY B 53 15.531 1.360 7.688 1.00 25.00 C ATOM 655 C GLY B 53 14.627 0.689 8.690 1.00 25.00 C ATOM 656 O GLY B 53 13.473 1.077 8.823 1.00 25.00 O ATOM 0 H GLY B 53 17.413 0.464 7.743 1.00 25.00 H new ATOM 0 HA2 GLY B 53 15.229 2.402 7.578 1.00 25.00 H new ATOM 0 HA3 GLY B 53 15.399 0.885 6.716 1.00 25.00 H new ATOM 660 N PHE B 54 15.121 -0.322 9.406 1.00 25.00 N ATOM 661 CA PHE B 54 14.281 -1.060 10.369 1.00 25.00 C ATOM 662 C PHE B 54 15.001 -1.274 11.678 1.00 25.00 C ATOM 663 O PHE B 54 15.872 -2.146 11.782 1.00 25.00 O ATOM 664 CB PHE B 54 13.827 -2.413 9.798 1.00 25.00 C ATOM 665 CG PHE B 54 13.411 -2.364 8.340 1.00 25.00 C ATOM 666 CD1 PHE B 54 12.125 -1.960 7.968 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.316 -2.718 7.345 1.00 25.00 C ATOM 668 CE1 PHE B 54 11.730 -1.892 6.614 1.00 25.00 C ATOM 669 CE2 PHE B 54 13.962 -2.664 5.970 1.00 25.00 C ATOM 670 CZ PHE B 54 12.650 -2.273 5.599 1.00 25.00 C ATOM 0 H PHE B 54 16.085 -0.651 9.344 1.00 25.00 H new ATOM 0 HA PHE B 54 13.399 -0.447 10.553 1.00 25.00 H new ATOM 0 HB2 PHE B 54 14.639 -3.132 9.909 1.00 25.00 H new ATOM 0 HB3 PHE B 54 12.990 -2.783 10.391 1.00 25.00 H new ATOM 0 HD1 PHE B 54 11.415 -1.693 8.737 1.00 25.00 H new ATOM 0 HD2 PHE B 54 15.308 -3.041 7.623 1.00 25.00 H new ATOM 0 HE1 PHE B 54 10.738 -1.554 6.352 1.00 25.00 H new ATOM 0 HE2 PHE B 54 14.688 -2.919 5.212 1.00 25.00 H new ATOM 0 HZ PHE B 54 12.354 -2.265 4.560 1.00 25.00 H new