USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 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 5 GLN : amide:sc=-0.00361 K(o=-0.0066,f=-0.73) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc=-0.00296 USER MOD Single : A 1 GLY N :NH3+ 153:sc= 0.423 (180deg=0.147) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0042 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 X(o=0,f=-0.0058) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : B 33 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : B 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 35 HIS : no HD1:sc= -0.378 X(o=-0.38,f=-0.072) USER MOD Single : B 39 SER OG : rot 180:sc= 0 USER MOD Single : B 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc=-0.00435 X(o=-0.0044,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.003 0.644 -2.979 1.00 25.00 N ATOM 2 CA GLY A 1 1.914 0.395 -1.833 1.00 25.00 C ATOM 3 C GLY A 1 2.943 -0.795 -1.916 1.00 25.00 C ATOM 4 O GLY A 1 2.672 -1.883 -2.379 1.00 25.00 O ATOM 0 H1 GLY A 1 0.134 1.103 -2.638 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.474 1.264 -3.669 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.762 -0.260 -3.434 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.482 1.309 -1.660 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.295 0.233 -0.951 1.00 25.00 H new ATOM 9 N ILE A 2 4.104 -0.566 -1.260 1.00 25.00 N ATOM 10 CA ILE A 2 5.169 -1.574 -1.254 1.00 25.00 C ATOM 11 C ILE A 2 4.669 -2.976 -0.795 1.00 25.00 C ATOM 12 O ILE A 2 4.981 -3.983 -1.445 1.00 25.00 O ATOM 13 CB ILE A 2 6.429 -1.082 -0.387 1.00 25.00 C ATOM 14 CG1 ILE A 2 7.605 -2.077 -0.489 1.00 25.00 C ATOM 15 CG2 ILE A 2 6.022 -0.818 1.126 1.00 25.00 C ATOM 16 CD1 ILE A 2 8.801 -1.807 0.475 1.00 25.00 C ATOM 0 H ILE A 2 4.317 0.287 -0.743 1.00 25.00 H new ATOM 0 HA ILE A 2 5.496 -1.690 -2.287 1.00 25.00 H new ATOM 0 HB ILE A 2 6.766 -0.134 -0.806 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.226 -3.081 -0.297 1.00 25.00 H new ATOM 0 HG13 ILE A 2 7.978 -2.068 -1.513 1.00 25.00 H new ATOM 0 HG21 ILE A 2 6.897 -0.486 1.686 1.00 25.00 H new ATOM 0 HG22 ILE A 2 5.252 -0.048 1.167 1.00 25.00 H new ATOM 0 HG23 ILE A 2 5.638 -1.739 1.565 1.00 25.00 H new ATOM 0 HD11 ILE A 2 9.571 -2.563 0.321 1.00 25.00 H new ATOM 0 HD12 ILE A 2 9.216 -0.820 0.272 1.00 25.00 H new ATOM 0 HD13 ILE A 2 8.453 -1.849 1.507 1.00 25.00 H new ATOM 28 N VAL A 3 3.880 -3.083 0.269 1.00 25.00 N ATOM 29 CA VAL A 3 3.459 -4.400 0.722 1.00 25.00 C ATOM 30 C VAL A 3 2.586 -5.129 -0.308 1.00 25.00 C ATOM 31 O VAL A 3 2.935 -6.262 -0.676 1.00 25.00 O ATOM 32 CB VAL A 3 2.710 -4.339 2.057 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.377 -5.743 2.591 1.00 25.00 C ATOM 34 CG2 VAL A 3 3.589 -3.613 3.112 1.00 25.00 C ATOM 0 H VAL A 3 3.529 -2.299 0.818 1.00 25.00 H new ATOM 0 HA VAL A 3 4.382 -4.964 0.856 1.00 25.00 H new ATOM 0 HB VAL A 3 1.778 -3.800 1.885 1.00 25.00 H new ATOM 0 HG11 VAL A 3 1.846 -5.655 3.539 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.749 -6.267 1.870 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.300 -6.303 2.742 1.00 25.00 H new ATOM 0 HG21 VAL A 3 3.056 -3.570 4.062 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.523 -4.159 3.245 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.805 -2.601 2.771 1.00 25.00 H new ATOM 44 N GLU A 4 1.504 -4.544 -0.745 1.00 25.00 N ATOM 45 CA GLU A 4 0.578 -5.243 -1.656 1.00 25.00 C ATOM 46 C GLU A 4 1.359 -5.507 -2.942 1.00 25.00 C ATOM 47 O GLU A 4 1.162 -6.575 -3.541 1.00 25.00 O ATOM 48 CB GLU A 4 -0.715 -4.431 -1.897 1.00 25.00 C ATOM 49 CG GLU A 4 -0.588 -2.992 -2.505 1.00 25.00 C ATOM 50 CD GLU A 4 -0.406 -2.994 -3.982 1.00 25.00 C ATOM 51 OE1 GLU A 4 -0.700 -3.886 -4.688 1.00 25.00 O ATOM 52 OE2 GLU A 4 0.224 -1.971 -4.414 1.00 25.00 O ATOM 0 H GLU A 4 1.225 -3.594 -0.500 1.00 25.00 H new ATOM 0 HA GLU A 4 0.234 -6.183 -1.224 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -1.356 -5.015 -2.557 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.235 -4.344 -0.943 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.481 -2.419 -2.256 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.257 -2.482 -2.042 1.00 25.00 H new ATOM 60 N GLN A 5 2.189 -4.591 -3.342 1.00 25.00 N ATOM 61 CA GLN A 5 2.957 -4.741 -4.576 1.00 25.00 C ATOM 62 C GLN A 5 3.900 -5.956 -4.488 1.00 25.00 C ATOM 63 O GLN A 5 4.040 -6.665 -5.468 1.00 25.00 O ATOM 64 CB GLN A 5 3.682 -3.419 -4.847 1.00 25.00 C ATOM 65 CG GLN A 5 4.355 -3.377 -6.173 1.00 25.00 C ATOM 66 CD GLN A 5 5.057 -2.053 -6.398 1.00 25.00 C ATOM 67 OE1 GLN A 5 5.797 -1.607 -5.545 1.00 25.00 O ATOM 68 NE2 GLN A 5 4.753 -1.391 -7.496 1.00 25.00 N ATOM 0 H GLN A 5 2.363 -3.721 -2.839 1.00 25.00 H new ATOM 0 HA GLN A 5 2.303 -4.948 -5.423 1.00 25.00 H new ATOM 0 HB2 GLN A 5 2.965 -2.600 -4.785 1.00 25.00 H new ATOM 0 HB3 GLN A 5 4.424 -3.253 -4.066 1.00 25.00 H new ATOM 0 HG2 GLN A 5 5.078 -4.190 -6.241 1.00 25.00 H new ATOM 0 HG3 GLN A 5 3.619 -3.538 -6.961 1.00 25.00 H new ATOM 0 HE21 GLN A 5 4.126 -1.807 -8.185 1.00 25.00 H new ATOM 0 HE22 GLN A 5 5.144 -0.463 -7.657 1.00 25.00 H new ATOM 77 N CYS A 6 4.553 -6.179 -3.344 1.00 25.00 N ATOM 78 CA CYS A 6 5.478 -7.325 -3.207 1.00 25.00 C ATOM 79 C CYS A 6 4.782 -8.654 -2.828 1.00 25.00 C ATOM 80 O CYS A 6 5.336 -9.766 -2.950 1.00 25.00 O ATOM 81 CB CYS A 6 6.577 -7.032 -2.186 1.00 25.00 C ATOM 82 SG CYS A 6 7.745 -5.724 -2.707 1.00 25.00 S ATOM 0 H CYS A 6 4.467 -5.598 -2.510 1.00 25.00 H new ATOM 0 HA CYS A 6 5.909 -7.455 -4.200 1.00 25.00 H new ATOM 0 HB2 CYS A 6 6.115 -6.738 -1.244 1.00 25.00 H new ATOM 0 HB3 CYS A 6 7.135 -7.949 -1.995 1.00 25.00 H new ATOM 87 N CYS A 7 3.550 -8.545 -2.320 1.00 25.00 N ATOM 88 CA CYS A 7 2.718 -9.726 -2.017 1.00 25.00 C ATOM 89 C CYS A 7 1.973 -10.276 -3.257 1.00 25.00 C ATOM 90 O CYS A 7 1.995 -11.482 -3.505 1.00 25.00 O ATOM 91 CB CYS A 7 1.730 -9.385 -0.907 1.00 25.00 C ATOM 92 SG CYS A 7 2.512 -9.168 0.693 1.00 25.00 S ATOM 0 H CYS A 7 3.102 -7.653 -2.108 1.00 25.00 H new ATOM 0 HA CYS A 7 3.389 -10.519 -1.687 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.198 -8.471 -1.171 1.00 25.00 H new ATOM 0 HB3 CYS A 7 0.986 -10.178 -0.836 1.00 25.00 H new ATOM 97 N THR A 8 1.386 -9.412 -4.083 1.00 25.00 N ATOM 98 CA THR A 8 0.580 -9.881 -5.218 1.00 25.00 C ATOM 99 C THR A 8 1.441 -10.380 -6.353 1.00 25.00 C ATOM 100 O THR A 8 1.091 -11.287 -7.097 1.00 25.00 O ATOM 101 CB THR A 8 -0.362 -8.701 -5.634 1.00 25.00 C ATOM 102 OG1 THR A 8 -1.434 -9.160 -6.453 1.00 25.00 O ATOM 103 CG2 THR A 8 0.404 -7.609 -6.414 1.00 25.00 C ATOM 0 H THR A 8 1.449 -8.398 -3.994 1.00 25.00 H new ATOM 0 HA THR A 8 -0.022 -10.744 -4.933 1.00 25.00 H new ATOM 0 HB THR A 8 -0.755 -8.281 -4.708 1.00 25.00 H new ATOM 0 HG1 THR A 8 -2.007 -8.403 -6.697 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.282 -6.807 -6.686 1.00 25.00 H new ATOM 0 HG22 THR A 8 1.202 -7.208 -5.789 1.00 25.00 H new ATOM 0 HG23 THR A 8 0.833 -8.041 -7.318 1.00 25.00 H new ATOM 111 N SER A 9 2.638 -9.851 -6.417 1.00 25.00 N ATOM 112 CA SER A 9 3.636 -10.311 -7.361 1.00 25.00 C ATOM 113 C SER A 9 4.895 -10.344 -6.590 1.00 25.00 C ATOM 114 O SER A 9 5.122 -9.490 -5.738 1.00 25.00 O ATOM 115 CB SER A 9 3.694 -9.378 -8.517 1.00 25.00 C ATOM 116 OG SER A 9 2.451 -9.440 -9.177 1.00 25.00 O ATOM 0 H SER A 9 2.952 -9.088 -5.817 1.00 25.00 H new ATOM 0 HA SER A 9 3.420 -11.293 -7.783 1.00 25.00 H new ATOM 0 HB2 SER A 9 3.898 -8.362 -8.179 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.501 -9.657 -9.194 1.00 25.00 H new ATOM 0 HG SER A 9 2.458 -8.832 -9.946 1.00 25.00 H new ATOM 122 N ILE A 10 5.753 -11.274 -6.909 1.00 25.00 N ATOM 123 CA ILE A 10 7.002 -11.401 -6.145 1.00 25.00 C ATOM 124 C ILE A 10 7.928 -10.269 -6.566 1.00 25.00 C ATOM 125 O ILE A 10 8.357 -10.166 -7.725 1.00 25.00 O ATOM 126 CB ILE A 10 7.737 -12.743 -6.422 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.819 -13.892 -5.989 1.00 25.00 C ATOM 128 CG2 ILE A 10 9.105 -12.773 -5.698 1.00 25.00 C ATOM 129 CD1 ILE A 10 7.216 -15.296 -6.418 1.00 25.00 C ATOM 0 H ILE A 10 5.633 -11.946 -7.667 1.00 25.00 H new ATOM 0 HA ILE A 10 6.750 -11.365 -5.085 1.00 25.00 H new ATOM 0 HB ILE A 10 7.952 -12.851 -7.485 1.00 25.00 H new ATOM 0 HG12 ILE A 10 6.749 -13.878 -4.901 1.00 25.00 H new ATOM 0 HG13 ILE A 10 5.820 -13.690 -6.375 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.605 -13.720 -5.903 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.724 -11.951 -6.056 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.951 -12.670 -4.624 1.00 25.00 H new ATOM 0 HD11 ILE A 10 6.482 -16.011 -6.046 1.00 25.00 H new ATOM 0 HD12 ILE A 10 7.253 -15.347 -7.506 1.00 25.00 H new ATOM 0 HD13 ILE A 10 8.197 -15.537 -6.010 1.00 25.00 H new ATOM 141 N CYS A 11 8.289 -9.427 -5.618 1.00 25.00 N ATOM 142 CA CYS A 11 9.322 -8.408 -5.843 1.00 25.00 C ATOM 143 C CYS A 11 10.677 -9.080 -6.119 1.00 25.00 C ATOM 144 O CYS A 11 11.135 -9.882 -5.285 1.00 25.00 O ATOM 145 CB CYS A 11 9.429 -7.473 -4.633 1.00 25.00 C ATOM 146 SG CYS A 11 8.162 -6.115 -4.670 1.00 25.00 S ATOM 0 H CYS A 11 7.888 -9.420 -4.680 1.00 25.00 H new ATOM 0 HA CYS A 11 9.040 -7.814 -6.712 1.00 25.00 H new ATOM 0 HB2 CYS A 11 9.309 -8.053 -3.718 1.00 25.00 H new ATOM 0 HB3 CYS A 11 10.426 -7.034 -4.604 1.00 25.00 H new ATOM 151 N SER A 12 11.337 -8.741 -7.208 1.00 25.00 N ATOM 152 CA SER A 12 12.621 -9.326 -7.463 1.00 25.00 C ATOM 153 C SER A 12 13.643 -8.695 -6.539 1.00 25.00 C ATOM 154 O SER A 12 13.490 -7.555 -6.144 1.00 25.00 O ATOM 155 CB SER A 12 13.039 -9.086 -8.911 1.00 25.00 C ATOM 156 OG SER A 12 13.109 -7.708 -9.174 1.00 25.00 O ATOM 0 H SER A 12 11.009 -8.079 -7.911 1.00 25.00 H new ATOM 0 HA SER A 12 12.563 -10.400 -7.287 1.00 25.00 H new ATOM 0 HB2 SER A 12 14.008 -9.549 -9.099 1.00 25.00 H new ATOM 0 HB3 SER A 12 12.324 -9.557 -9.586 1.00 25.00 H new ATOM 0 HG SER A 12 13.380 -7.566 -10.105 1.00 25.00 H new ATOM 162 N LEU A 13 14.685 -9.405 -6.220 1.00 25.00 N ATOM 163 CA LEU A 13 15.693 -8.889 -5.300 1.00 25.00 C ATOM 164 C LEU A 13 16.314 -7.581 -5.833 1.00 25.00 C ATOM 165 O LEU A 13 16.651 -6.685 -5.088 1.00 25.00 O ATOM 166 CB LEU A 13 16.763 -9.948 -5.104 1.00 25.00 C ATOM 167 CG LEU A 13 17.800 -9.572 -4.046 1.00 25.00 C ATOM 168 CD1 LEU A 13 17.217 -9.517 -2.607 1.00 25.00 C ATOM 169 CD2 LEU A 13 18.917 -10.623 -4.122 1.00 25.00 C ATOM 0 H LEU A 13 14.872 -10.343 -6.575 1.00 25.00 H new ATOM 0 HA LEU A 13 15.223 -8.659 -4.344 1.00 25.00 H new ATOM 0 HB2 LEU A 13 16.287 -10.887 -4.819 1.00 25.00 H new ATOM 0 HB3 LEU A 13 17.270 -10.123 -6.053 1.00 25.00 H new ATOM 0 HG LEU A 13 18.167 -8.567 -4.253 1.00 25.00 H new ATOM 0 HD11 LEU A 13 18.005 -9.245 -1.905 1.00 25.00 H new ATOM 0 HD12 LEU A 13 16.421 -8.774 -2.565 1.00 25.00 H new ATOM 0 HD13 LEU A 13 16.815 -10.494 -2.340 1.00 25.00 H new ATOM 0 HD21 LEU A 13 19.683 -10.394 -3.381 1.00 25.00 H new ATOM 0 HD22 LEU A 13 18.502 -11.611 -3.921 1.00 25.00 H new ATOM 0 HD23 LEU A 13 19.360 -10.611 -5.118 1.00 25.00 H new ATOM 181 N TYR A 14 16.402 -7.486 -7.149 1.00 25.00 N ATOM 182 CA TYR A 14 16.921 -6.286 -7.896 1.00 25.00 C ATOM 183 C TYR A 14 16.049 -5.096 -7.661 1.00 25.00 C ATOM 184 O TYR A 14 16.541 -3.975 -7.545 1.00 25.00 O ATOM 185 CB TYR A 14 16.969 -6.618 -9.422 1.00 25.00 C ATOM 186 CG TYR A 14 17.580 -5.445 -10.300 1.00 25.00 C ATOM 187 CD1 TYR A 14 18.945 -5.042 -10.134 1.00 25.00 C ATOM 188 CD2 TYR A 14 16.778 -4.760 -11.256 1.00 25.00 C ATOM 189 CE1 TYR A 14 19.479 -3.976 -10.909 1.00 25.00 C ATOM 190 CE2 TYR A 14 17.296 -3.683 -12.019 1.00 25.00 C ATOM 191 CZ TYR A 14 18.669 -3.296 -11.809 1.00 25.00 C ATOM 192 OH TYR A 14 19.206 -2.184 -12.472 1.00 25.00 O ATOM 0 H TYR A 14 16.115 -8.244 -7.769 1.00 25.00 H new ATOM 0 HA TYR A 14 17.922 -6.049 -7.536 1.00 25.00 H new ATOM 0 HB2 TYR A 14 17.561 -7.521 -9.572 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.960 -6.836 -9.771 1.00 25.00 H new ATOM 0 HD1 TYR A 14 19.572 -5.551 -9.416 1.00 25.00 H new ATOM 0 HD2 TYR A 14 15.753 -5.067 -11.403 1.00 25.00 H new ATOM 0 HE1 TYR A 14 20.516 -3.695 -10.798 1.00 25.00 H new ATOM 0 HE2 TYR A 14 16.678 -3.166 -12.739 1.00 25.00 H new ATOM 0 HH TYR A 14 18.531 -1.804 -13.073 1.00 25.00 H new ATOM 202 N GLN A 15 14.712 -5.299 -7.629 1.00 25.00 N ATOM 203 CA GLN A 15 13.823 -4.152 -7.394 1.00 25.00 C ATOM 204 C GLN A 15 13.748 -3.878 -5.894 1.00 25.00 C ATOM 205 O GLN A 15 13.643 -2.752 -5.476 1.00 25.00 O ATOM 206 CB GLN A 15 12.446 -4.487 -7.936 1.00 25.00 C ATOM 207 CG GLN A 15 11.486 -3.347 -8.069 1.00 25.00 C ATOM 208 CD GLN A 15 11.700 -2.498 -9.346 1.00 25.00 C ATOM 209 OE1 GLN A 15 12.440 -1.540 -9.363 1.00 25.00 O ATOM 210 NE2 GLN A 15 11.019 -2.877 -10.409 1.00 25.00 N ATOM 0 H GLN A 15 14.249 -6.199 -7.756 1.00 25.00 H new ATOM 0 HA GLN A 15 14.204 -3.263 -7.897 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.568 -4.947 -8.917 1.00 25.00 H new ATOM 0 HB3 GLN A 15 11.997 -5.238 -7.286 1.00 25.00 H new ATOM 0 HG2 GLN A 15 10.469 -3.739 -8.070 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.578 -2.702 -7.195 1.00 25.00 H new ATOM 0 HE21 GLN A 15 10.405 -3.690 -10.358 1.00 25.00 H new ATOM 0 HE22 GLN A 15 11.106 -2.358 -11.283 1.00 25.00 H new ATOM 219 N LEU A 16 13.940 -4.918 -5.085 1.00 25.00 N ATOM 220 CA LEU A 16 13.910 -4.794 -3.617 1.00 25.00 C ATOM 221 C LEU A 16 15.057 -3.957 -3.105 1.00 25.00 C ATOM 222 O LEU A 16 14.902 -3.143 -2.202 1.00 25.00 O ATOM 223 CB LEU A 16 13.951 -6.199 -2.990 1.00 25.00 C ATOM 224 CG LEU A 16 13.783 -6.305 -1.469 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.712 -7.393 -1.150 1.00 25.00 C ATOM 226 CD2 LEU A 16 15.111 -6.637 -0.772 1.00 25.00 C ATOM 0 H LEU A 16 14.120 -5.865 -5.418 1.00 25.00 H new ATOM 0 HA LEU A 16 12.988 -4.288 -3.332 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.169 -6.798 -3.457 1.00 25.00 H new ATOM 0 HB3 LEU A 16 14.904 -6.657 -3.255 1.00 25.00 H new ATOM 0 HG LEU A 16 13.454 -5.338 -1.088 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.587 -7.475 -0.070 1.00 25.00 H new ATOM 0 HD12 LEU A 16 11.762 -7.113 -1.606 1.00 25.00 H new ATOM 0 HD13 LEU A 16 13.038 -8.353 -1.551 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.950 -6.704 0.304 1.00 25.00 H new ATOM 0 HD22 LEU A 16 15.488 -7.590 -1.142 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.838 -5.853 -0.982 1.00 25.00 H new ATOM 238 N GLU A 17 16.190 -4.106 -3.765 1.00 25.00 N ATOM 239 CA GLU A 17 17.365 -3.255 -3.499 1.00 25.00 C ATOM 240 C GLU A 17 17.094 -1.762 -3.705 1.00 25.00 C ATOM 241 O GLU A 17 17.679 -0.903 -3.037 1.00 25.00 O ATOM 242 CB GLU A 17 18.509 -3.705 -4.424 1.00 25.00 C ATOM 243 CG GLU A 17 19.229 -5.035 -4.091 1.00 25.00 C ATOM 244 CD GLU A 17 20.421 -4.831 -3.251 1.00 25.00 C ATOM 245 OE1 GLU A 17 21.523 -4.984 -3.632 1.00 25.00 O ATOM 246 OE2 GLU A 17 20.140 -4.411 -2.065 1.00 25.00 O ATOM 0 H GLU A 17 16.335 -4.806 -4.493 1.00 25.00 H new ATOM 0 HA GLU A 17 17.629 -3.376 -2.448 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.110 -3.785 -5.435 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.258 -2.914 -4.439 1.00 25.00 H new ATOM 0 HG2 GLU A 17 18.536 -5.702 -3.578 1.00 25.00 H new ATOM 0 HG3 GLU A 17 19.521 -5.529 -5.018 1.00 25.00 H new ATOM 254 N ASN A 18 16.116 -1.463 -4.569 1.00 25.00 N ATOM 255 CA ASN A 18 15.781 -0.061 -4.902 1.00 25.00 C ATOM 256 C ASN A 18 15.133 0.627 -3.704 1.00 25.00 C ATOM 257 O ASN A 18 15.141 1.827 -3.589 1.00 25.00 O ATOM 258 CB ASN A 18 14.834 -0.024 -6.065 1.00 25.00 C ATOM 259 CG ASN A 18 14.631 1.409 -6.620 1.00 25.00 C ATOM 260 OD1 ASN A 18 13.795 2.160 -6.173 1.00 25.00 O ATOM 261 ND2 ASN A 18 15.404 1.763 -7.603 1.00 25.00 N ATOM 0 H ASN A 18 15.545 -2.159 -5.048 1.00 25.00 H new ATOM 0 HA ASN A 18 16.701 0.463 -5.163 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.213 -0.667 -6.859 1.00 25.00 H new ATOM 0 HB3 ASN A 18 13.871 -0.431 -5.758 1.00 25.00 H new ATOM 0 HD21 ASN A 18 15.313 2.692 -8.014 1.00 25.00 H new ATOM 0 HD22 ASN A 18 16.102 1.112 -7.963 1.00 25.00 H new ATOM 268 N TYR A 19 14.581 -0.173 -2.773 1.00 25.00 N ATOM 269 CA TYR A 19 13.933 0.369 -1.584 1.00 25.00 C ATOM 270 C TYR A 19 14.975 0.703 -0.483 1.00 25.00 C ATOM 271 O TYR A 19 14.637 1.291 0.540 1.00 25.00 O ATOM 272 CB TYR A 19 12.934 -0.686 -1.082 1.00 25.00 C ATOM 273 CG TYR A 19 11.745 -0.859 -2.009 1.00 25.00 C ATOM 274 CD1 TYR A 19 10.667 -0.018 -1.900 1.00 25.00 C ATOM 275 CD2 TYR A 19 11.716 -1.864 -2.996 1.00 25.00 C ATOM 276 CE1 TYR A 19 9.491 -0.188 -2.752 1.00 25.00 C ATOM 277 CE2 TYR A 19 10.580 -2.035 -3.872 1.00 25.00 C ATOM 278 CZ TYR A 19 9.491 -1.179 -3.724 1.00 25.00 C ATOM 279 OH TYR A 19 8.315 -1.240 -4.420 1.00 25.00 O ATOM 0 H TYR A 19 14.575 -1.191 -2.829 1.00 25.00 H new ATOM 0 HA TYR A 19 13.419 1.299 -1.827 1.00 25.00 H new ATOM 0 HB2 TYR A 19 13.446 -1.642 -0.973 1.00 25.00 H new ATOM 0 HB3 TYR A 19 12.578 -0.401 -0.092 1.00 25.00 H new ATOM 0 HD1 TYR A 19 10.687 0.782 -1.174 1.00 25.00 H new ATOM 0 HD2 TYR A 19 12.565 -2.524 -3.100 1.00 25.00 H new ATOM 0 HE1 TYR A 19 8.630 0.452 -2.626 1.00 25.00 H new ATOM 0 HE2 TYR A 19 10.575 -2.809 -4.625 1.00 25.00 H new ATOM 0 HH TYR A 19 8.369 -1.952 -5.091 1.00 25.00 H new ATOM 289 N CYS A 20 16.222 0.342 -0.712 1.00 25.00 N ATOM 290 CA CYS A 20 17.282 0.661 0.218 1.00 25.00 C ATOM 291 C CYS A 20 17.729 2.077 -0.042 1.00 25.00 C ATOM 292 O CYS A 20 18.355 2.384 -1.061 1.00 25.00 O ATOM 293 CB CYS A 20 18.475 -0.291 0.070 1.00 25.00 C ATOM 294 SG CYS A 20 19.679 -0.069 1.417 1.00 25.00 S ATOM 0 H CYS A 20 16.525 -0.174 -1.538 1.00 25.00 H new ATOM 0 HA CYS A 20 16.902 0.552 1.234 1.00 25.00 H new ATOM 0 HB2 CYS A 20 18.120 -1.322 0.064 1.00 25.00 H new ATOM 0 HB3 CYS A 20 18.964 -0.117 -0.888 1.00 25.00 H new ATOM 299 N ASN A 21 17.410 2.970 0.893 1.00 25.00 N ATOM 300 CA ASN A 21 17.749 4.417 0.715 1.00 25.00 C ATOM 301 C ASN A 21 17.884 5.180 2.034 1.00 25.00 C ATOM 302 O ASN A 21 18.936 5.692 2.421 1.00 25.00 O ATOM 303 CB ASN A 21 16.755 5.083 -0.244 1.00 25.00 C ATOM 304 CG ASN A 21 16.997 6.575 -0.295 1.00 25.00 C ATOM 305 OD1 ASN A 21 16.379 7.342 0.411 1.00 25.00 O ATOM 306 ND2 ASN A 21 17.911 6.978 -1.126 1.00 25.00 N ATOM 307 OXT ASN A 21 16.783 5.275 2.759 1.00 25.00 O ATOM 0 H ASN A 21 16.931 2.746 1.765 1.00 25.00 H new ATOM 0 HA ASN A 21 18.741 4.459 0.266 1.00 25.00 H new ATOM 0 HB2 ASN A 21 16.859 4.656 -1.241 1.00 25.00 H new ATOM 0 HB3 ASN A 21 15.734 4.884 0.083 1.00 25.00 H new ATOM 0 HD21 ASN A 21 18.130 7.971 -1.201 1.00 25.00 H new ATOM 0 HD22 ASN A 21 18.409 6.301 -1.704 1.00 25.00 H new ATOM 316 N PHE B 31 18.704 -14.425 -2.871 1.00 25.00 N ATOM 317 CA PHE B 31 18.234 -15.634 -2.142 1.00 25.00 C ATOM 318 C PHE B 31 16.968 -16.328 -2.701 1.00 25.00 C ATOM 319 O PHE B 31 16.373 -15.937 -3.712 1.00 25.00 O ATOM 320 CB PHE B 31 18.066 -15.262 -0.682 1.00 25.00 C ATOM 321 CG PHE B 31 16.929 -14.319 -0.437 1.00 25.00 C ATOM 322 CD1 PHE B 31 17.103 -12.919 -0.541 1.00 25.00 C ATOM 323 CD2 PHE B 31 15.682 -14.808 -0.042 1.00 25.00 C ATOM 324 CE1 PHE B 31 16.055 -12.048 -0.260 1.00 25.00 C ATOM 325 CE2 PHE B 31 14.617 -13.935 0.231 1.00 25.00 C ATOM 326 CZ PHE B 31 14.815 -12.550 0.118 1.00 25.00 C ATOM 0 HA PHE B 31 19.000 -16.396 -2.282 1.00 25.00 H new ATOM 0 HB2 PHE B 31 17.908 -16.169 -0.099 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.989 -14.808 -0.322 1.00 25.00 H new ATOM 0 HD1 PHE B 31 18.061 -12.521 -0.842 1.00 25.00 H new ATOM 0 HD2 PHE B 31 15.535 -15.874 0.055 1.00 25.00 H new ATOM 0 HE1 PHE B 31 16.205 -10.981 -0.336 1.00 25.00 H new ATOM 0 HE2 PHE B 31 13.654 -14.326 0.525 1.00 25.00 H new ATOM 0 HZ PHE B 31 14.001 -11.872 0.326 1.00 25.00 H new ATOM 337 N VAL B 32 16.485 -17.344 -1.966 1.00 25.00 N ATOM 338 CA VAL B 32 15.308 -18.092 -2.418 1.00 25.00 C ATOM 339 C VAL B 32 14.077 -17.169 -2.376 1.00 25.00 C ATOM 340 O VAL B 32 13.693 -16.671 -1.285 1.00 25.00 O ATOM 341 CB VAL B 32 15.164 -19.414 -1.557 1.00 25.00 C ATOM 342 CG1 VAL B 32 15.206 -19.154 -0.049 1.00 25.00 C ATOM 343 CG2 VAL B 32 13.818 -20.131 -1.907 1.00 25.00 C ATOM 0 H VAL B 32 16.881 -17.658 -1.080 1.00 25.00 H new ATOM 0 HA VAL B 32 15.411 -18.416 -3.453 1.00 25.00 H new ATOM 0 HB VAL B 32 16.018 -20.043 -1.808 1.00 25.00 H new ATOM 0 HG11 VAL B 32 15.102 -20.098 0.486 1.00 25.00 H new ATOM 0 HG12 VAL B 32 16.157 -18.690 0.214 1.00 25.00 H new ATOM 0 HG13 VAL B 32 14.389 -18.488 0.228 1.00 25.00 H new ATOM 0 HG21 VAL B 32 13.724 -21.039 -1.312 1.00 25.00 H new ATOM 0 HG22 VAL B 32 12.983 -19.465 -1.687 1.00 25.00 H new ATOM 0 HG23 VAL B 32 13.808 -20.388 -2.966 1.00 25.00 H new ATOM 353 N ASN B 33 13.485 -16.927 -3.545 1.00 25.00 N ATOM 354 CA ASN B 33 12.355 -16.021 -3.670 1.00 25.00 C ATOM 355 C ASN B 33 11.054 -16.561 -3.056 1.00 25.00 C ATOM 356 O ASN B 33 10.843 -17.780 -3.085 1.00 25.00 O ATOM 357 CB ASN B 33 12.176 -15.601 -5.145 1.00 25.00 C ATOM 358 CG ASN B 33 11.620 -16.749 -6.063 1.00 25.00 C ATOM 359 OD1 ASN B 33 10.430 -17.058 -6.080 1.00 25.00 O ATOM 360 ND2 ASN B 33 12.476 -17.278 -6.891 1.00 25.00 N ATOM 0 H ASN B 33 13.777 -17.353 -4.425 1.00 25.00 H new ATOM 0 HA ASN B 33 12.588 -15.136 -3.078 1.00 25.00 H new ATOM 0 HB2 ASN B 33 11.498 -14.749 -5.192 1.00 25.00 H new ATOM 0 HB3 ASN B 33 13.136 -15.266 -5.538 1.00 25.00 H new ATOM 0 HD21 ASN B 33 12.164 -17.967 -7.576 1.00 25.00 H new ATOM 0 HD22 ASN B 33 13.458 -17.003 -6.855 1.00 25.00 H new ATOM 367 N GLN B 34 10.208 -15.682 -2.536 1.00 25.00 N ATOM 368 CA GLN B 34 8.864 -16.091 -2.002 1.00 25.00 C ATOM 369 C GLN B 34 7.987 -14.872 -1.953 1.00 25.00 C ATOM 370 O GLN B 34 8.449 -13.794 -2.203 1.00 25.00 O ATOM 371 CB GLN B 34 9.026 -16.701 -0.610 1.00 25.00 C ATOM 372 CG GLN B 34 9.689 -15.765 0.362 1.00 25.00 C ATOM 373 CD GLN B 34 9.915 -16.362 1.660 1.00 25.00 C ATOM 374 OE1 GLN B 34 9.115 -16.153 2.591 1.00 25.00 O ATOM 375 NE2 GLN B 34 10.998 -17.050 1.797 1.00 25.00 N ATOM 0 H GLN B 34 10.402 -14.683 -2.461 1.00 25.00 H new ATOM 0 HA GLN B 34 8.407 -16.842 -2.647 1.00 25.00 H new ATOM 0 HB2 GLN B 34 8.046 -16.983 -0.225 1.00 25.00 H new ATOM 0 HB3 GLN B 34 9.614 -17.616 -0.685 1.00 25.00 H new ATOM 0 HG2 GLN B 34 10.643 -15.437 -0.052 1.00 25.00 H new ATOM 0 HG3 GLN B 34 9.070 -14.876 0.481 1.00 25.00 H new ATOM 0 HE21 GLN B 34 11.618 -17.190 0.999 1.00 25.00 H new ATOM 0 HE22 GLN B 34 11.234 -17.454 2.703 1.00 25.00 H new ATOM 384 N HIS B 35 6.750 -15.001 -1.552 1.00 25.00 N ATOM 385 CA HIS B 35 5.913 -13.793 -1.388 1.00 25.00 C ATOM 386 C HIS B 35 6.260 -13.207 -0.044 1.00 25.00 C ATOM 387 O HIS B 35 5.730 -13.678 0.983 1.00 25.00 O ATOM 388 CB HIS B 35 4.427 -14.086 -1.559 1.00 25.00 C ATOM 389 CG HIS B 35 4.078 -14.577 -2.921 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.967 -13.733 -4.023 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.783 -15.809 -3.404 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.609 -14.426 -5.065 1.00 25.00 C ATOM 393 NE2 HIS B 35 3.531 -15.685 -4.726 1.00 25.00 N ATOM 0 H HIS B 35 6.292 -15.886 -1.334 1.00 25.00 H new ATOM 0 HA HIS B 35 6.122 -13.066 -2.172 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.123 -14.830 -0.823 1.00 25.00 H new ATOM 0 HB3 HIS B 35 3.858 -13.180 -1.350 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.754 -16.726 -2.834 1.00 25.00 H new ATOM 0 HE1 HIS B 35 3.409 -14.026 -6.048 1.00 25.00 H new ATOM 0 HE2 HIS B 35 3.314 -16.454 -5.360 1.00 25.00 H new ATOM 402 N LEU B 36 7.200 -12.265 -0.034 1.00 25.00 N ATOM 403 CA LEU B 36 7.692 -11.683 1.194 1.00 25.00 C ATOM 404 C LEU B 36 6.573 -10.804 1.784 1.00 25.00 C ATOM 405 O LEU B 36 6.452 -9.625 1.431 1.00 25.00 O ATOM 406 CB LEU B 36 8.967 -10.874 0.922 1.00 25.00 C ATOM 407 CG LEU B 36 10.229 -11.650 0.499 1.00 25.00 C ATOM 408 CD1 LEU B 36 11.236 -10.646 -0.141 1.00 25.00 C ATOM 409 CD2 LEU B 36 10.909 -12.384 1.677 1.00 25.00 C ATOM 0 H LEU B 36 7.635 -11.891 -0.877 1.00 25.00 H new ATOM 0 HA LEU B 36 7.955 -12.459 1.913 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.743 -10.147 0.142 1.00 25.00 H new ATOM 0 HB3 LEU B 36 9.206 -10.311 1.824 1.00 25.00 H new ATOM 0 HG LEU B 36 9.925 -12.416 -0.214 1.00 25.00 H new ATOM 0 HD11 LEU B 36 12.136 -11.179 -0.447 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.778 -10.177 -1.012 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.498 -9.879 0.588 1.00 25.00 H new ATOM 0 HD21 LEU B 36 11.792 -12.912 1.316 1.00 25.00 H new ATOM 0 HD22 LEU B 36 11.205 -11.659 2.435 1.00 25.00 H new ATOM 0 HD23 LEU B 36 10.211 -13.099 2.112 1.00 25.00 H new ATOM 421 N CYS B 37 5.842 -11.345 2.754 1.00 25.00 N ATOM 422 CA CYS B 37 4.765 -10.611 3.445 1.00 25.00 C ATOM 423 C CYS B 37 4.876 -10.973 4.949 1.00 25.00 C ATOM 424 O CYS B 37 5.527 -11.916 5.297 1.00 25.00 O ATOM 425 CB CYS B 37 3.419 -11.084 2.904 1.00 25.00 C ATOM 426 SG CYS B 37 3.355 -10.964 1.103 1.00 25.00 S ATOM 0 H CYS B 37 5.972 -12.300 3.089 1.00 25.00 H new ATOM 0 HA CYS B 37 4.848 -9.535 3.293 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.245 -12.116 3.208 1.00 25.00 H new ATOM 0 HB3 CYS B 37 2.619 -10.485 3.339 1.00 25.00 H new ATOM 431 N GLY B 38 4.183 -10.247 5.805 1.00 25.00 N ATOM 432 CA GLY B 38 4.176 -10.602 7.210 1.00 25.00 C ATOM 433 C GLY B 38 5.562 -10.596 7.837 1.00 25.00 C ATOM 434 O GLY B 38 6.145 -11.627 8.134 1.00 25.00 O ATOM 0 H GLY B 38 3.629 -9.426 5.560 1.00 25.00 H new ATOM 0 HA2 GLY B 38 3.537 -9.904 7.751 1.00 25.00 H new ATOM 0 HA3 GLY B 38 3.736 -11.593 7.326 1.00 25.00 H new ATOM 438 N SER B 39 6.142 -9.420 7.958 1.00 25.00 N ATOM 439 CA SER B 39 7.484 -9.192 8.536 1.00 25.00 C ATOM 440 C SER B 39 8.655 -9.680 7.663 1.00 25.00 C ATOM 441 O SER B 39 9.745 -9.115 7.707 1.00 25.00 O ATOM 442 CB SER B 39 7.574 -9.793 9.950 1.00 25.00 C ATOM 443 OG SER B 39 6.535 -9.223 10.729 1.00 25.00 O ATOM 0 H SER B 39 5.692 -8.558 7.652 1.00 25.00 H new ATOM 0 HA SER B 39 7.595 -8.109 8.585 1.00 25.00 H new ATOM 0 HB2 SER B 39 7.472 -10.878 9.912 1.00 25.00 H new ATOM 0 HB3 SER B 39 8.546 -9.580 10.395 1.00 25.00 H new ATOM 0 HG SER B 39 6.568 -9.590 11.637 1.00 25.00 H new ATOM 449 N HIS B 40 8.421 -10.657 6.824 1.00 25.00 N ATOM 450 CA HIS B 40 9.487 -11.178 5.933 1.00 25.00 C ATOM 451 C HIS B 40 10.052 -10.137 4.971 1.00 25.00 C ATOM 452 O HIS B 40 11.220 -10.162 4.695 1.00 25.00 O ATOM 453 CB HIS B 40 9.003 -12.362 5.119 1.00 25.00 C ATOM 454 CG HIS B 40 9.081 -13.688 5.841 1.00 25.00 C ATOM 455 ND1 HIS B 40 10.091 -14.627 5.625 1.00 25.00 N ATOM 456 CD2 HIS B 40 8.278 -14.258 6.789 1.00 25.00 C ATOM 457 CE1 HIS B 40 9.870 -15.675 6.409 1.00 25.00 C ATOM 458 NE2 HIS B 40 8.795 -15.466 7.107 1.00 25.00 N ATOM 0 H HIS B 40 7.518 -11.120 6.722 1.00 25.00 H new ATOM 0 HA HIS B 40 10.285 -11.480 6.611 1.00 25.00 H new ATOM 0 HB2 HIS B 40 7.970 -12.185 4.821 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.593 -12.424 4.204 1.00 25.00 H new ATOM 0 HD2 HIS B 40 7.386 -13.820 7.211 1.00 25.00 H new ATOM 0 HE1 HIS B 40 10.486 -16.561 6.459 1.00 25.00 H new ATOM 0 HE2 HIS B 40 8.401 -16.113 7.790 1.00 25.00 H new ATOM 467 N LEU B 41 9.226 -9.241 4.485 1.00 25.00 N ATOM 468 CA LEU B 41 9.676 -8.219 3.527 1.00 25.00 C ATOM 469 C LEU B 41 10.760 -7.305 4.134 1.00 25.00 C ATOM 470 O LEU B 41 11.830 -7.122 3.553 1.00 25.00 O ATOM 471 CB LEU B 41 8.463 -7.383 3.048 1.00 25.00 C ATOM 472 CG LEU B 41 8.560 -6.401 1.846 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.179 -7.069 0.621 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.150 -5.962 1.477 1.00 25.00 C ATOM 0 H LEU B 41 8.237 -9.186 4.727 1.00 25.00 H new ATOM 0 HA LEU B 41 10.124 -8.727 2.673 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.668 -8.090 2.812 1.00 25.00 H new ATOM 0 HB3 LEU B 41 8.127 -6.799 3.904 1.00 25.00 H new ATOM 0 HG LEU B 41 9.188 -5.560 2.139 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.230 -6.351 -0.198 1.00 25.00 H new ATOM 0 HD12 LEU B 41 10.184 -7.414 0.864 1.00 25.00 H new ATOM 0 HD13 LEU B 41 8.566 -7.919 0.321 1.00 25.00 H new ATOM 0 HD21 LEU B 41 7.193 -5.271 0.635 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.558 -6.835 1.201 1.00 25.00 H new ATOM 0 HD23 LEU B 41 6.689 -5.465 2.330 1.00 25.00 H new ATOM 486 N VAL B 42 10.474 -6.767 5.299 1.00 25.00 N ATOM 487 CA VAL B 42 11.395 -5.844 5.924 1.00 25.00 C ATOM 488 C VAL B 42 12.603 -6.601 6.448 1.00 25.00 C ATOM 489 O VAL B 42 13.676 -6.081 6.536 1.00 25.00 O ATOM 490 CB VAL B 42 10.748 -5.059 7.064 1.00 25.00 C ATOM 491 CG1 VAL B 42 9.739 -4.051 6.510 1.00 25.00 C ATOM 492 CG2 VAL B 42 10.028 -5.966 8.085 1.00 25.00 C ATOM 0 H VAL B 42 9.621 -6.950 5.828 1.00 25.00 H new ATOM 0 HA VAL B 42 11.701 -5.125 5.164 1.00 25.00 H new ATOM 0 HB VAL B 42 11.560 -4.547 7.581 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.286 -3.499 7.334 1.00 25.00 H new ATOM 0 HG12 VAL B 42 10.249 -3.355 5.844 1.00 25.00 H new ATOM 0 HG13 VAL B 42 8.962 -4.580 5.957 1.00 25.00 H new ATOM 0 HG21 VAL B 42 9.588 -5.352 8.871 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.242 -6.528 7.581 1.00 25.00 H new ATOM 0 HG23 VAL B 42 10.745 -6.659 8.525 1.00 25.00 H new ATOM 502 N GLU B 43 12.423 -7.854 6.827 1.00 25.00 N ATOM 503 CA GLU B 43 13.546 -8.668 7.289 1.00 25.00 C ATOM 504 C GLU B 43 14.481 -8.977 6.083 1.00 25.00 C ATOM 505 O GLU B 43 15.685 -8.886 6.223 1.00 25.00 O ATOM 506 CB GLU B 43 13.043 -9.964 7.941 1.00 25.00 C ATOM 507 CG GLU B 43 13.697 -10.307 9.274 1.00 25.00 C ATOM 508 CD GLU B 43 15.152 -10.691 9.123 1.00 25.00 C ATOM 509 OE1 GLU B 43 15.499 -11.806 8.839 1.00 25.00 O ATOM 510 OE2 GLU B 43 16.002 -9.715 9.266 1.00 25.00 O ATOM 0 H GLU B 43 11.521 -8.331 6.826 1.00 25.00 H new ATOM 0 HA GLU B 43 14.107 -8.117 8.044 1.00 25.00 H new ATOM 0 HB2 GLU B 43 11.966 -9.884 8.091 1.00 25.00 H new ATOM 0 HB3 GLU B 43 13.208 -10.790 7.249 1.00 25.00 H new ATOM 0 HG2 GLU B 43 13.618 -9.451 9.945 1.00 25.00 H new ATOM 0 HG3 GLU B 43 13.154 -11.129 9.741 1.00 25.00 H new ATOM 518 N ALA B 44 13.933 -9.307 4.931 1.00 25.00 N ATOM 519 CA ALA B 44 14.769 -9.598 3.761 1.00 25.00 C ATOM 520 C ALA B 44 15.560 -8.351 3.377 1.00 25.00 C ATOM 521 O ALA B 44 16.755 -8.377 3.091 1.00 25.00 O ATOM 522 CB ALA B 44 13.929 -10.031 2.585 1.00 25.00 C ATOM 0 H ALA B 44 12.929 -9.382 4.770 1.00 25.00 H new ATOM 0 HA ALA B 44 15.447 -10.411 4.022 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.576 -10.240 1.733 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.372 -10.931 2.847 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.231 -9.236 2.324 1.00 25.00 H new ATOM 528 N LEU B 45 14.851 -7.220 3.456 1.00 25.00 N ATOM 529 CA LEU B 45 15.421 -5.922 3.092 1.00 25.00 C ATOM 530 C LEU B 45 16.542 -5.564 4.095 1.00 25.00 C ATOM 531 O LEU B 45 17.576 -5.080 3.683 1.00 25.00 O ATOM 532 CB LEU B 45 14.284 -4.871 3.096 1.00 25.00 C ATOM 533 CG LEU B 45 14.270 -3.772 2.029 1.00 25.00 C ATOM 534 CD1 LEU B 45 13.023 -2.975 2.229 1.00 25.00 C ATOM 535 CD2 LEU B 45 15.521 -2.880 2.059 1.00 25.00 C ATOM 0 H LEU B 45 13.881 -7.179 3.769 1.00 25.00 H new ATOM 0 HA LEU B 45 15.862 -5.948 2.096 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.340 -5.411 3.022 1.00 25.00 H new ATOM 0 HB3 LEU B 45 14.295 -4.381 4.070 1.00 25.00 H new ATOM 0 HG LEU B 45 14.284 -4.233 1.041 1.00 25.00 H new ATOM 0 HD11 LEU B 45 12.976 -2.179 1.485 1.00 25.00 H new ATOM 0 HD12 LEU B 45 12.155 -3.625 2.120 1.00 25.00 H new ATOM 0 HD13 LEU B 45 13.027 -2.538 3.228 1.00 25.00 H new ATOM 0 HD21 LEU B 45 15.447 -2.123 1.278 1.00 25.00 H new ATOM 0 HD22 LEU B 45 15.597 -2.393 3.031 1.00 25.00 H new ATOM 0 HD23 LEU B 45 16.408 -3.491 1.889 1.00 25.00 H new ATOM 547 N TYR B 46 16.344 -5.880 5.360 1.00 25.00 N ATOM 548 CA TYR B 46 17.381 -5.715 6.391 1.00 25.00 C ATOM 549 C TYR B 46 18.593 -6.645 6.209 1.00 25.00 C ATOM 550 O TYR B 46 19.726 -6.241 6.430 1.00 25.00 O ATOM 551 CB TYR B 46 16.761 -5.919 7.781 1.00 25.00 C ATOM 552 CG TYR B 46 17.771 -5.873 8.908 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.103 -4.664 9.564 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.378 -7.089 9.352 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.120 -4.631 10.586 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.406 -7.074 10.378 1.00 25.00 C ATOM 557 CZ TYR B 46 19.742 -5.861 10.999 1.00 25.00 C ATOM 558 OH TYR B 46 20.713 -5.803 11.940 1.00 25.00 O ATOM 0 H TYR B 46 15.465 -6.259 5.714 1.00 25.00 H new ATOM 0 HA TYR B 46 17.764 -4.700 6.288 1.00 25.00 H new ATOM 0 HB2 TYR B 46 16.006 -5.151 7.949 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.248 -6.880 7.803 1.00 25.00 H new ATOM 0 HD1 TYR B 46 17.588 -3.754 9.296 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.069 -8.029 8.920 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.411 -3.694 11.036 1.00 25.00 H new ATOM 0 HE2 TYR B 46 19.907 -7.988 10.660 1.00 25.00 H new ATOM 0 HH TYR B 46 21.044 -6.707 12.124 1.00 25.00 H new ATOM 568 N LEU B 47 18.349 -7.880 5.782 1.00 25.00 N ATOM 569 CA LEU B 47 19.421 -8.844 5.562 1.00 25.00 C ATOM 570 C LEU B 47 20.298 -8.447 4.376 1.00 25.00 C ATOM 571 O LEU B 47 21.504 -8.653 4.418 1.00 25.00 O ATOM 572 CB LEU B 47 18.853 -10.250 5.317 1.00 25.00 C ATOM 573 CG LEU B 47 18.390 -11.053 6.563 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.545 -12.216 6.104 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.570 -11.583 7.446 1.00 25.00 C ATOM 0 H LEU B 47 17.415 -8.237 5.581 1.00 25.00 H new ATOM 0 HA LEU B 47 20.031 -8.850 6.465 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.004 -10.159 4.639 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.613 -10.836 4.800 1.00 25.00 H new ATOM 0 HG LEU B 47 17.821 -10.368 7.191 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.213 -12.789 6.970 1.00 25.00 H new ATOM 0 HD12 LEU B 47 16.677 -11.843 5.561 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.134 -12.858 5.449 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.169 -12.134 8.297 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.201 -12.243 6.851 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.162 -10.741 7.805 1.00 25.00 H new ATOM 587 N VAL B 48 19.713 -7.890 3.334 1.00 25.00 N ATOM 588 CA VAL B 48 20.468 -7.493 2.134 1.00 25.00 C ATOM 589 C VAL B 48 21.060 -6.056 2.162 1.00 25.00 C ATOM 590 O VAL B 48 22.102 -5.790 1.555 1.00 25.00 O ATOM 591 CB VAL B 48 19.590 -7.721 0.871 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.384 -6.773 0.793 1.00 25.00 C ATOM 593 CG2 VAL B 48 20.424 -7.583 -0.429 1.00 25.00 C ATOM 0 H VAL B 48 18.713 -7.696 3.282 1.00 25.00 H new ATOM 0 HA VAL B 48 21.348 -8.135 2.108 1.00 25.00 H new ATOM 0 HB VAL B 48 19.211 -8.739 0.963 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.813 -6.984 -0.111 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.748 -6.920 1.666 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.734 -5.741 0.768 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.781 -7.748 -1.293 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.853 -6.582 -0.482 1.00 25.00 H new ATOM 0 HG23 VAL B 48 21.226 -8.321 -0.427 1.00 25.00 H new ATOM 603 N CYS B 49 20.411 -5.134 2.893 1.00 25.00 N ATOM 604 CA CYS B 49 20.829 -3.723 2.906 1.00 25.00 C ATOM 605 C CYS B 49 20.338 -2.975 4.185 1.00 25.00 C ATOM 606 O CYS B 49 20.047 -1.766 4.159 1.00 25.00 O ATOM 607 CB CYS B 49 20.189 -3.026 1.662 1.00 25.00 C ATOM 608 SG CYS B 49 21.060 -1.539 1.064 1.00 25.00 S ATOM 0 H CYS B 49 19.601 -5.339 3.478 1.00 25.00 H new ATOM 0 HA CYS B 49 21.918 -3.687 2.890 1.00 25.00 H new ATOM 0 HB2 CYS B 49 20.138 -3.749 0.848 1.00 25.00 H new ATOM 0 HB3 CYS B 49 19.163 -2.751 1.908 1.00 25.00 H new ATOM 613 N GLY B 50 20.257 -3.664 5.320 1.00 25.00 N ATOM 614 CA GLY B 50 19.871 -3.031 6.590 1.00 25.00 C ATOM 615 C GLY B 50 20.956 -2.113 7.169 1.00 25.00 C ATOM 616 O GLY B 50 20.765 -0.935 7.238 1.00 25.00 O ATOM 0 H GLY B 50 20.453 -4.662 5.392 1.00 25.00 H new ATOM 0 HA2 GLY B 50 18.960 -2.452 6.437 1.00 25.00 H new ATOM 0 HA3 GLY B 50 19.637 -3.808 7.318 1.00 25.00 H new ATOM 620 N GLU B 51 22.131 -2.650 7.473 1.00 25.00 N ATOM 621 CA GLU B 51 23.301 -1.871 7.887 1.00 25.00 C ATOM 622 C GLU B 51 23.047 -0.813 8.954 1.00 25.00 C ATOM 623 O GLU B 51 23.486 0.326 8.785 1.00 25.00 O ATOM 624 CB GLU B 51 23.936 -1.247 6.623 1.00 25.00 C ATOM 625 CG GLU B 51 25.434 -0.933 6.712 1.00 25.00 C ATOM 626 CD GLU B 51 25.868 -0.008 5.608 1.00 25.00 C ATOM 627 OE1 GLU B 51 26.345 1.087 5.794 1.00 25.00 O ATOM 628 OE2 GLU B 51 25.727 -0.490 4.420 1.00 25.00 O ATOM 0 H GLU B 51 22.305 -3.655 7.440 1.00 25.00 H new ATOM 0 HA GLU B 51 23.982 -2.566 8.378 1.00 25.00 H new ATOM 0 HB2 GLU B 51 23.776 -1.927 5.786 1.00 25.00 H new ATOM 0 HB3 GLU B 51 23.404 -0.324 6.390 1.00 25.00 H new ATOM 0 HG2 GLU B 51 25.655 -0.478 7.678 1.00 25.00 H new ATOM 0 HG3 GLU B 51 26.005 -1.860 6.658 1.00 25.00 H new ATOM 636 N GLN B 52 22.373 -1.185 10.022 1.00 25.00 N ATOM 637 CA GLN B 52 22.010 -0.265 11.146 1.00 25.00 C ATOM 638 C GLN B 52 21.164 0.933 10.740 1.00 25.00 C ATOM 639 O GLN B 52 21.033 1.893 11.459 1.00 25.00 O ATOM 640 CB GLN B 52 23.289 0.203 11.869 1.00 25.00 C ATOM 641 CG GLN B 52 24.277 -0.920 12.304 1.00 25.00 C ATOM 642 CD GLN B 52 25.379 -0.395 13.194 1.00 25.00 C ATOM 643 OE1 GLN B 52 25.164 -0.056 14.339 1.00 25.00 O ATOM 644 NE2 GLN B 52 26.598 -0.437 12.672 1.00 25.00 N ATOM 0 H GLN B 52 22.045 -2.141 10.162 1.00 25.00 H new ATOM 0 HA GLN B 52 21.379 -0.848 11.817 1.00 25.00 H new ATOM 0 HB2 GLN B 52 23.821 0.894 11.214 1.00 25.00 H new ATOM 0 HB3 GLN B 52 22.996 0.766 12.756 1.00 25.00 H new ATOM 0 HG2 GLN B 52 23.728 -1.701 12.830 1.00 25.00 H new ATOM 0 HG3 GLN B 52 24.715 -1.380 11.418 1.00 25.00 H new ATOM 0 HE21 GLN B 52 26.728 -0.729 11.703 1.00 25.00 H new ATOM 0 HE22 GLN B 52 27.405 -0.177 13.239 1.00 25.00 H new ATOM 653 N GLY B 53 20.508 0.830 9.571 1.00 25.00 N ATOM 654 CA GLY B 53 19.559 1.850 9.126 1.00 25.00 C ATOM 655 C GLY B 53 18.147 1.425 9.536 1.00 25.00 C ATOM 656 O GLY B 53 17.907 1.030 10.711 1.00 25.00 O ATOM 0 H GLY B 53 20.621 0.051 8.923 1.00 25.00 H new ATOM 0 HA2 GLY B 53 19.806 2.814 9.570 1.00 25.00 H new ATOM 0 HA3 GLY B 53 19.617 1.973 8.044 1.00 25.00 H new ATOM 660 N PHE B 54 17.213 1.516 8.585 1.00 25.00 N ATOM 661 CA PHE B 54 15.823 1.115 8.795 1.00 25.00 C ATOM 662 C PHE B 54 15.063 1.933 9.892 1.00 25.00 C ATOM 663 O PHE B 54 13.954 1.536 10.367 1.00 25.00 O ATOM 664 CB PHE B 54 15.783 -0.402 9.085 1.00 25.00 C ATOM 665 CG PHE B 54 15.053 -1.151 8.057 1.00 25.00 C ATOM 666 CD1 PHE B 54 13.649 -1.230 8.125 1.00 25.00 C ATOM 667 CD2 PHE B 54 15.735 -1.783 7.018 1.00 25.00 C ATOM 668 CE1 PHE B 54 12.924 -1.990 7.201 1.00 25.00 C ATOM 669 CE2 PHE B 54 15.005 -2.572 6.016 1.00 25.00 C ATOM 670 CZ PHE B 54 13.575 -2.651 6.151 1.00 25.00 C ATOM 0 H PHE B 54 17.402 1.870 7.647 1.00 25.00 H new ATOM 0 HA PHE B 54 15.281 1.343 7.877 1.00 25.00 H new ATOM 0 HB2 PHE B 54 16.802 -0.783 9.153 1.00 25.00 H new ATOM 0 HB3 PHE B 54 15.315 -0.571 10.055 1.00 25.00 H new ATOM 0 HD1 PHE B 54 13.124 -0.696 8.903 1.00 25.00 H new ATOM 0 HD2 PHE B 54 16.809 -1.692 6.949 1.00 25.00 H new ATOM 0 HE1 PHE B 54 11.851 -2.068 7.298 1.00 25.00 H new ATOM 0 HE2 PHE B 54 15.521 -3.073 5.210 1.00 25.00 H new ATOM 0 HZ PHE B 54 13.000 -3.223 5.439 1.00 25.00 H new