USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 333 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 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.102 K(o=0.1,f=-1.7!) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 8 THR OG1 : rot -87:sc= 1.24 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.674 K(o=0.67,f=0) USER MOD Single : A 19 TYR OH : rot 130:sc= -0.455 USER MOD Single : A 21 ASN : amide:sc=-0.000274 X(o=-0.00027,f=0) USER MOD Single : B 1 PHE N :NH3+ -109:sc= 0.103 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0458 X(o=-0.046,f=-0.31) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.646 K(o=-0.65,f=-3.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00734 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 10 N ILE A 2 1.979 -1.269 -3.807 1.00 25.00 N ATOM 11 CA ILE A 2 1.342 -1.443 -5.106 1.00 25.00 C ATOM 12 C ILE A 2 0.686 -2.827 -5.270 1.00 25.00 C ATOM 13 O ILE A 2 -0.363 -2.942 -5.927 1.00 25.00 O ATOM 14 CB ILE A 2 2.402 -1.181 -6.255 1.00 25.00 C ATOM 15 CG1 ILE A 2 1.691 -1.093 -7.616 1.00 25.00 C ATOM 16 CG2 ILE A 2 3.517 -2.277 -6.228 1.00 25.00 C ATOM 17 CD1 ILE A 2 2.603 -0.567 -8.734 1.00 25.00 C ATOM 0 HA ILE A 2 0.535 -0.714 -5.177 1.00 25.00 H new ATOM 0 HB ILE A 2 2.896 -0.224 -6.086 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.320 -2.080 -7.891 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.823 -0.440 -7.525 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.237 -2.083 -7.023 1.00 25.00 H new ATOM 0 HG22 ILE A 2 4.026 -2.255 -5.264 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.066 -3.258 -6.378 1.00 25.00 H new ATOM 0 HD11 ILE A 2 2.046 -0.527 -9.670 1.00 25.00 H new ATOM 0 HD12 ILE A 2 2.953 0.433 -8.478 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.458 -1.233 -8.849 1.00 25.00 H new ATOM 29 N VAL A 3 1.246 -3.847 -4.616 1.00 25.00 N ATOM 30 CA VAL A 3 0.704 -5.210 -4.725 1.00 25.00 C ATOM 31 C VAL A 3 -0.721 -5.259 -4.198 1.00 25.00 C ATOM 32 O VAL A 3 -1.598 -5.812 -4.840 1.00 25.00 O ATOM 33 CB VAL A 3 1.612 -6.215 -3.949 1.00 25.00 C ATOM 34 CG1 VAL A 3 1.164 -7.669 -4.179 1.00 25.00 C ATOM 35 CG2 VAL A 3 3.070 -6.071 -4.413 1.00 25.00 C ATOM 0 H VAL A 3 2.064 -3.761 -4.012 1.00 25.00 H new ATOM 0 HA VAL A 3 0.689 -5.497 -5.776 1.00 25.00 H new ATOM 0 HB VAL A 3 1.527 -5.983 -2.887 1.00 25.00 H new ATOM 0 HG11 VAL A 3 1.817 -8.343 -3.625 1.00 25.00 H new ATOM 0 HG12 VAL A 3 0.138 -7.792 -3.833 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.219 -7.903 -5.242 1.00 25.00 H new ATOM 0 HG21 VAL A 3 3.697 -6.776 -3.867 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.134 -6.280 -5.481 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.414 -5.055 -4.221 1.00 25.00 H new ATOM 45 N GLU A 4 -0.958 -4.647 -3.050 1.00 25.00 N ATOM 46 CA GLU A 4 -2.293 -4.602 -2.474 1.00 25.00 C ATOM 47 C GLU A 4 -3.214 -3.826 -3.381 1.00 25.00 C ATOM 48 O GLU A 4 -4.350 -4.238 -3.592 1.00 25.00 O ATOM 49 CB GLU A 4 -2.236 -3.886 -1.127 1.00 25.00 C ATOM 50 CG GLU A 4 -1.453 -4.633 -0.063 1.00 25.00 C ATOM 51 CD GLU A 4 -1.178 -3.757 1.132 1.00 25.00 C ATOM 52 OE1 GLU A 4 -0.175 -2.996 1.120 1.00 25.00 O ATOM 53 OE2 GLU A 4 -2.012 -3.758 2.046 1.00 25.00 O ATOM 0 H GLU A 4 -0.243 -4.174 -2.497 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.661 -5.621 -2.351 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -1.789 -2.902 -1.269 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.253 -3.725 -0.769 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.012 -5.515 0.251 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -0.511 -4.986 -0.482 1.00 25.00 H new ATOM 60 N GLN A 5 -2.724 -2.738 -3.945 1.00 25.00 N ATOM 61 CA GLN A 5 -3.529 -1.901 -4.824 1.00 25.00 C ATOM 62 C GLN A 5 -3.915 -2.652 -6.116 1.00 25.00 C ATOM 63 O GLN A 5 -4.942 -2.353 -6.715 1.00 25.00 O ATOM 64 CB GLN A 5 -2.760 -0.619 -5.133 1.00 25.00 C ATOM 65 CG GLN A 5 -3.643 0.546 -5.597 1.00 25.00 C ATOM 66 CD GLN A 5 -2.833 1.780 -5.933 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.667 1.688 -6.283 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.443 2.933 -5.817 1.00 25.00 N ATOM 0 H GLN A 5 -1.768 -2.409 -3.811 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.461 -1.645 -4.320 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.213 -0.313 -4.242 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.020 -0.829 -5.905 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.215 0.240 -6.473 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.363 0.788 -4.815 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -4.419 2.966 -5.521 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.942 3.798 -6.022 1.00 25.00 H new ATOM 77 N CYS A 6 -3.113 -3.629 -6.537 1.00 25.00 N ATOM 78 CA CYS A 6 -3.470 -4.459 -7.688 1.00 25.00 C ATOM 79 C CYS A 6 -4.433 -5.579 -7.257 1.00 25.00 C ATOM 80 O CYS A 6 -5.392 -5.882 -7.956 1.00 25.00 O ATOM 81 CB CYS A 6 -2.216 -5.067 -8.327 1.00 25.00 C ATOM 82 SG CYS A 6 -2.258 -5.228 -10.154 1.00 25.00 S ATOM 0 H CYS A 6 -2.220 -3.864 -6.104 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.965 -3.827 -8.425 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.357 -4.454 -8.054 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.053 -6.055 -7.896 1.00 25.00 H new ATOM 87 N CYS A 7 -4.167 -6.193 -6.124 1.00 25.00 N ATOM 88 CA CYS A 7 -5.031 -7.298 -5.659 1.00 25.00 C ATOM 89 C CYS A 7 -6.426 -6.849 -5.192 1.00 25.00 C ATOM 90 O CYS A 7 -7.361 -7.639 -5.190 1.00 25.00 O ATOM 91 CB CYS A 7 -4.352 -8.034 -4.513 1.00 25.00 C ATOM 92 SG CYS A 7 -2.812 -8.842 -5.002 1.00 25.00 S ATOM 0 H CYS A 7 -3.385 -5.967 -5.510 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.175 -7.946 -6.524 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.145 -7.329 -3.708 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.037 -8.782 -4.113 1.00 25.00 H new ATOM 97 N THR A 8 -6.556 -5.568 -4.822 1.00 25.00 N ATOM 98 CA THR A 8 -7.857 -5.030 -4.380 1.00 25.00 C ATOM 99 C THR A 8 -8.781 -4.785 -5.559 1.00 25.00 C ATOM 100 O THR A 8 -8.928 -3.653 -6.036 1.00 25.00 O ATOM 101 CB THR A 8 -7.726 -3.751 -3.546 1.00 25.00 C ATOM 102 OG1 THR A 8 -6.669 -2.951 -4.069 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.405 -4.077 -2.089 1.00 25.00 C ATOM 0 H THR A 8 -5.792 -4.892 -4.818 1.00 25.00 H new ATOM 0 HA THR A 8 -8.291 -5.795 -3.736 1.00 25.00 H new ATOM 0 HB THR A 8 -8.675 -3.218 -3.593 1.00 25.00 H new ATOM 0 HG1 THR A 8 -5.821 -3.221 -3.659 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.317 -3.152 -1.520 1.00 25.00 H new ATOM 0 HG22 THR A 8 -8.204 -4.688 -1.668 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.464 -4.625 -2.038 1.00 25.00 H new ATOM 111 N SER A 9 -9.377 -5.886 -6.004 1.00 25.00 N ATOM 112 CA SER A 9 -10.274 -5.958 -7.169 1.00 25.00 C ATOM 113 C SER A 9 -9.442 -6.050 -8.451 1.00 25.00 C ATOM 114 O SER A 9 -8.280 -6.472 -8.423 1.00 25.00 O ATOM 115 CB SER A 9 -11.284 -4.819 -7.250 1.00 25.00 C ATOM 116 OG SER A 9 -11.846 -4.566 -5.974 1.00 25.00 O ATOM 0 H SER A 9 -9.249 -6.791 -5.551 1.00 25.00 H new ATOM 0 HA SER A 9 -10.875 -6.860 -7.048 1.00 25.00 H new ATOM 0 HB2 SER A 9 -10.797 -3.919 -7.625 1.00 25.00 H new ATOM 0 HB3 SER A 9 -12.073 -5.073 -7.958 1.00 25.00 H new ATOM 0 HG SER A 9 -12.491 -3.831 -6.041 1.00 25.00 H new ATOM 122 N ILE A 10 -10.050 -5.748 -9.576 1.00 25.00 N ATOM 123 CA ILE A 10 -9.401 -5.912 -10.880 1.00 25.00 C ATOM 124 C ILE A 10 -8.276 -4.854 -11.078 1.00 25.00 C ATOM 125 O ILE A 10 -8.498 -3.650 -10.919 1.00 25.00 O ATOM 126 CB ILE A 10 -10.488 -5.783 -12.027 1.00 25.00 C ATOM 127 CG1 ILE A 10 -11.478 -6.968 -11.962 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.826 -5.680 -13.409 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.936 -8.336 -12.432 1.00 25.00 C ATOM 0 H ILE A 10 -11.001 -5.384 -9.625 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.942 -6.900 -10.924 1.00 25.00 H new ATOM 0 HB ILE A 10 -11.049 -4.862 -11.869 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.822 -7.071 -10.933 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -12.350 -6.719 -12.566 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.596 -5.593 -14.176 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.182 -4.801 -13.439 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.229 -6.573 -13.594 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.719 -9.089 -12.341 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.621 -8.264 -13.473 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.085 -8.622 -11.814 1.00 25.00 H new ATOM 141 N CYS A 11 -7.077 -5.328 -11.422 1.00 25.00 N ATOM 142 CA CYS A 11 -5.931 -4.463 -11.719 1.00 25.00 C ATOM 143 C CYS A 11 -6.167 -3.649 -12.985 1.00 25.00 C ATOM 144 O CYS A 11 -6.889 -4.082 -13.883 1.00 25.00 O ATOM 145 CB CYS A 11 -4.669 -5.310 -11.998 1.00 25.00 C ATOM 146 SG CYS A 11 -3.979 -6.214 -10.587 1.00 25.00 S ATOM 0 H CYS A 11 -6.872 -6.324 -11.503 1.00 25.00 H new ATOM 0 HA CYS A 11 -5.803 -3.816 -10.852 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.906 -6.029 -12.782 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.896 -4.651 -12.393 1.00 25.00 H new ATOM 151 N SER A 12 -5.451 -2.541 -13.100 1.00 25.00 N ATOM 152 CA SER A 12 -5.515 -1.732 -14.312 1.00 25.00 C ATOM 153 C SER A 12 -4.177 -1.784 -15.054 1.00 25.00 C ATOM 154 O SER A 12 -3.129 -2.035 -14.466 1.00 25.00 O ATOM 155 CB SER A 12 -5.852 -0.285 -13.951 1.00 25.00 C ATOM 156 OG SER A 12 -7.140 -0.208 -13.383 1.00 25.00 O ATOM 0 H SER A 12 -4.825 -2.183 -12.379 1.00 25.00 H new ATOM 0 HA SER A 12 -6.294 -2.131 -14.962 1.00 25.00 H new ATOM 0 HB2 SER A 12 -5.114 0.103 -13.249 1.00 25.00 H new ATOM 0 HB3 SER A 12 -5.803 0.340 -14.843 1.00 25.00 H new ATOM 0 HG SER A 12 -7.342 0.724 -13.155 1.00 25.00 H new ATOM 162 N LEU A 13 -4.231 -1.507 -16.352 1.00 25.00 N ATOM 163 CA LEU A 13 -3.011 -1.527 -17.191 1.00 25.00 C ATOM 164 C LEU A 13 -1.961 -0.530 -16.697 1.00 25.00 C ATOM 165 O LEU A 13 -0.801 -0.874 -16.643 1.00 25.00 O ATOM 166 CB LEU A 13 -3.361 -1.189 -18.656 1.00 25.00 C ATOM 167 CG LEU A 13 -2.173 -1.176 -19.624 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.523 -2.594 -19.789 1.00 25.00 C ATOM 169 CD2 LEU A 13 -2.628 -0.644 -20.985 1.00 25.00 C ATOM 0 H LEU A 13 -5.087 -1.268 -16.852 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.597 -2.533 -17.123 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -4.093 -1.913 -19.014 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -3.841 -0.211 -18.682 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.410 -0.521 -19.203 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -0.686 -2.532 -20.485 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.165 -2.945 -18.821 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.265 -3.292 -20.176 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.783 -0.635 -21.673 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -3.413 -1.287 -21.383 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.013 0.369 -20.869 1.00 25.00 H new ATOM 181 N TYR A 14 -2.372 0.652 -16.287 1.00 25.00 N ATOM 182 CA TYR A 14 -1.396 1.659 -15.870 1.00 25.00 C ATOM 183 C TYR A 14 -0.755 1.274 -14.530 1.00 25.00 C ATOM 184 O TYR A 14 0.409 1.546 -14.289 1.00 25.00 O ATOM 185 CB TYR A 14 -2.010 3.052 -15.805 1.00 25.00 C ATOM 186 CG TYR A 14 -3.035 3.224 -14.710 1.00 25.00 C ATOM 187 CD1 TYR A 14 -4.402 2.934 -14.932 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.651 3.685 -13.428 1.00 25.00 C ATOM 189 CE1 TYR A 14 -5.362 3.116 -13.877 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.595 3.873 -12.403 1.00 25.00 C ATOM 191 CZ TYR A 14 -4.950 3.572 -12.634 1.00 25.00 C ATOM 192 OH TYR A 14 -5.873 3.751 -11.633 1.00 25.00 O ATOM 0 H TYR A 14 -3.348 0.943 -16.231 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.613 1.689 -16.627 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -1.214 3.782 -15.660 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -2.477 3.276 -16.764 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -4.726 2.575 -15.898 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -1.610 3.897 -13.233 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -6.405 2.897 -14.053 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -3.281 4.248 -11.440 1.00 25.00 H new ATOM 0 HH TYR A 14 -5.421 4.074 -10.825 1.00 25.00 H new ATOM 202 N GLN A 15 -1.462 0.520 -13.709 1.00 25.00 N ATOM 203 CA GLN A 15 -0.881 0.037 -12.466 1.00 25.00 C ATOM 204 C GLN A 15 0.115 -1.069 -12.784 1.00 25.00 C ATOM 205 O GLN A 15 1.143 -1.173 -12.153 1.00 25.00 O ATOM 206 CB GLN A 15 -1.961 -0.534 -11.544 1.00 25.00 C ATOM 207 CG GLN A 15 -2.857 0.509 -10.923 1.00 25.00 C ATOM 208 CD GLN A 15 -4.037 -0.084 -10.189 1.00 25.00 C ATOM 209 OE1 GLN A 15 -5.143 -0.092 -10.680 1.00 25.00 O ATOM 210 NE2 GLN A 15 -3.776 -0.637 -9.019 1.00 25.00 N ATOM 0 H GLN A 15 -2.426 0.231 -13.875 1.00 25.00 H new ATOM 0 HA GLN A 15 -0.391 0.872 -11.965 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.575 -1.233 -12.111 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -1.480 -1.104 -10.749 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -2.273 1.115 -10.230 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -3.221 1.178 -11.703 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -2.829 -0.608 -8.641 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.521 -1.093 -8.493 1.00 25.00 H new ATOM 219 N LEU A 16 -0.192 -1.867 -13.788 1.00 25.00 N ATOM 220 CA LEU A 16 0.729 -2.931 -14.254 1.00 25.00 C ATOM 221 C LEU A 16 1.990 -2.292 -14.802 1.00 25.00 C ATOM 222 O LEU A 16 3.080 -2.677 -14.418 1.00 25.00 O ATOM 223 CB LEU A 16 0.042 -3.794 -15.324 1.00 25.00 C ATOM 224 CG LEU A 16 0.693 -5.131 -15.692 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.313 -5.900 -16.529 1.00 25.00 C ATOM 226 CD2 LEU A 16 2.012 -4.999 -16.469 1.00 25.00 C ATOM 0 H LEU A 16 -1.068 -1.813 -14.308 1.00 25.00 H new ATOM 0 HA LEU A 16 0.995 -3.580 -13.419 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -0.974 -3.998 -14.987 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -0.037 -3.199 -16.234 1.00 25.00 H new ATOM 0 HG LEU A 16 0.953 -5.644 -14.766 1.00 25.00 H new ATOM 0 HD11 LEU A 16 0.111 -6.863 -16.814 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.221 -6.061 -15.949 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.552 -5.329 -17.426 1.00 25.00 H new ATOM 0 HD21 LEU A 16 2.405 -5.991 -16.689 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.833 -4.464 -17.402 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.735 -4.447 -15.868 1.00 25.00 H new ATOM 238 N GLU A 17 1.857 -1.289 -15.633 1.00 25.00 N ATOM 239 CA GLU A 17 3.037 -0.631 -16.195 1.00 25.00 C ATOM 240 C GLU A 17 3.842 0.087 -15.126 1.00 25.00 C ATOM 241 O GLU A 17 5.051 0.143 -15.192 1.00 25.00 O ATOM 242 CB GLU A 17 2.659 0.313 -17.321 1.00 25.00 C ATOM 243 CG GLU A 17 2.266 -0.452 -18.600 1.00 25.00 C ATOM 244 CD GLU A 17 1.989 0.451 -19.785 1.00 25.00 C ATOM 245 OE1 GLU A 17 1.544 1.605 -19.591 1.00 25.00 O ATOM 246 OE2 GLU A 17 2.160 -0.025 -20.934 1.00 25.00 O ATOM 0 H GLU A 17 0.963 -0.906 -15.939 1.00 25.00 H new ATOM 0 HA GLU A 17 3.673 -1.412 -16.613 1.00 25.00 H new ATOM 0 HB2 GLU A 17 1.828 0.943 -17.004 1.00 25.00 H new ATOM 0 HB3 GLU A 17 3.497 0.976 -17.537 1.00 25.00 H new ATOM 0 HG2 GLU A 17 3.067 -1.144 -18.860 1.00 25.00 H new ATOM 0 HG3 GLU A 17 1.380 -1.053 -18.396 1.00 25.00 H new ATOM 253 N ASN A 18 3.190 0.531 -14.068 1.00 25.00 N ATOM 254 CA ASN A 18 3.884 1.106 -12.913 1.00 25.00 C ATOM 255 C ASN A 18 4.713 0.101 -12.088 1.00 25.00 C ATOM 256 O ASN A 18 5.447 0.496 -11.189 1.00 25.00 O ATOM 257 CB ASN A 18 2.875 1.781 -11.976 1.00 25.00 C ATOM 258 CG ASN A 18 2.811 3.258 -12.162 1.00 25.00 C ATOM 259 OD1 ASN A 18 3.446 4.003 -11.418 1.00 25.00 O ATOM 260 ND2 ASN A 18 2.020 3.692 -13.089 1.00 25.00 N ATOM 0 H ASN A 18 2.174 0.508 -13.977 1.00 25.00 H new ATOM 0 HA ASN A 18 4.588 1.822 -13.337 1.00 25.00 H new ATOM 0 HB2 ASN A 18 1.886 1.355 -12.147 1.00 25.00 H new ATOM 0 HB3 ASN A 18 3.143 1.561 -10.943 1.00 25.00 H new ATOM 0 HD21 ASN A 18 1.901 4.695 -13.229 1.00 25.00 H new ATOM 0 HD22 ASN A 18 1.516 3.031 -13.680 1.00 25.00 H new ATOM 267 N TYR A 19 4.653 -1.183 -12.420 1.00 25.00 N ATOM 268 CA TYR A 19 5.585 -2.174 -11.825 1.00 25.00 C ATOM 269 C TYR A 19 6.913 -2.212 -12.610 1.00 25.00 C ATOM 270 O TYR A 19 7.913 -2.731 -12.108 1.00 25.00 O ATOM 271 CB TYR A 19 5.031 -3.596 -11.887 1.00 25.00 C ATOM 272 CG TYR A 19 4.009 -3.948 -10.847 1.00 25.00 C ATOM 273 CD1 TYR A 19 2.653 -3.680 -11.047 1.00 25.00 C ATOM 274 CD2 TYR A 19 4.396 -4.599 -9.660 1.00 25.00 C ATOM 275 CE1 TYR A 19 1.679 -4.078 -10.121 1.00 25.00 C ATOM 276 CE2 TYR A 19 3.421 -5.008 -8.707 1.00 25.00 C ATOM 277 CZ TYR A 19 2.078 -4.760 -8.952 1.00 25.00 C ATOM 278 OH TYR A 19 1.141 -5.187 -8.056 1.00 25.00 O ATOM 0 H TYR A 19 3.986 -1.573 -13.086 1.00 25.00 H new ATOM 0 HA TYR A 19 5.726 -1.860 -10.791 1.00 25.00 H new ATOM 0 HB2 TYR A 19 4.587 -3.750 -12.871 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.864 -4.294 -11.800 1.00 25.00 H new ATOM 0 HD1 TYR A 19 2.347 -3.152 -11.938 1.00 25.00 H new ATOM 0 HD2 TYR A 19 5.442 -4.790 -9.471 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.635 -3.865 -10.300 1.00 25.00 H new ATOM 0 HE2 TYR A 19 3.725 -5.508 -7.799 1.00 25.00 H new ATOM 0 HH TYR A 19 1.298 -6.131 -7.843 1.00 25.00 H new ATOM 288 N CYS A 20 6.892 -1.790 -13.872 1.00 25.00 N ATOM 289 CA CYS A 20 8.058 -1.889 -14.731 1.00 25.00 C ATOM 290 C CYS A 20 8.971 -0.727 -14.397 1.00 25.00 C ATOM 291 O CYS A 20 8.532 0.310 -13.973 1.00 25.00 O ATOM 292 CB CYS A 20 7.696 -1.875 -16.219 1.00 25.00 C ATOM 293 SG CYS A 20 6.725 -3.341 -16.696 1.00 25.00 S ATOM 0 H CYS A 20 6.074 -1.375 -14.319 1.00 25.00 H new ATOM 0 HA CYS A 20 8.552 -2.844 -14.551 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.127 -0.973 -16.446 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.608 -1.834 -16.814 1.00 25.00 H new ATOM 298 N ASN A 21 10.258 -0.931 -14.614 1.00 25.00 N ATOM 299 CA ASN A 21 11.282 0.093 -14.324 1.00 25.00 C ATOM 300 C ASN A 21 11.295 1.144 -15.447 1.00 25.00 C ATOM 301 O ASN A 21 11.295 0.712 -16.632 1.00 25.00 O ATOM 302 CB ASN A 21 12.685 -0.538 -14.241 1.00 25.00 C ATOM 303 CG ASN A 21 12.764 -1.646 -13.191 1.00 25.00 C ATOM 304 OD1 ASN A 21 12.663 -1.411 -11.993 1.00 25.00 O ATOM 305 ND2 ASN A 21 13.034 -2.823 -13.647 1.00 25.00 N ATOM 306 OXT ASN A 21 11.401 2.349 -15.133 1.00 25.00 O ATOM 0 H ASN A 21 10.635 -1.800 -14.993 1.00 25.00 H new ATOM 0 HA ASN A 21 11.034 0.553 -13.367 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.956 -0.945 -15.215 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.415 0.236 -14.004 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.172 -3.601 -13.002 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.109 -2.975 -14.653 1.00 25.00 H new ATOM 314 N PHE B 1 -2.721 -7.552 -23.146 1.00 25.00 N ATOM 315 CA PHE B 1 -3.280 -7.561 -21.756 1.00 25.00 C ATOM 316 C PHE B 1 -4.692 -7.005 -21.772 1.00 25.00 C ATOM 317 O PHE B 1 -5.007 -6.228 -22.660 1.00 25.00 O ATOM 318 CB PHE B 1 -2.405 -6.706 -20.865 1.00 25.00 C ATOM 319 CG PHE B 1 -2.754 -6.837 -19.430 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.369 -7.989 -18.715 1.00 25.00 C ATOM 321 CD2 PHE B 1 -3.485 -5.825 -18.774 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.693 -8.123 -17.370 1.00 25.00 C ATOM 323 CE2 PHE B 1 -3.804 -5.953 -17.414 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.399 -7.100 -16.716 1.00 25.00 C ATOM 0 H1 PHE B 1 -2.653 -8.528 -23.499 1.00 25.00 H new ATOM 0 H2 PHE B 1 -3.347 -7.001 -23.768 1.00 25.00 H new ATOM 0 H3 PHE B 1 -1.775 -7.121 -23.137 1.00 25.00 H new ATOM 0 HA PHE B 1 -3.303 -8.582 -21.375 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -1.362 -6.987 -21.009 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -2.498 -5.662 -21.164 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -1.819 -8.772 -19.215 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -3.800 -4.948 -19.321 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.403 -9.012 -16.829 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.357 -5.175 -16.909 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.632 -7.198 -15.666 1.00 25.00 H new ATOM 336 N VAL B 2 -5.533 -7.381 -20.808 1.00 25.00 N ATOM 337 CA VAL B 2 -6.864 -6.812 -20.727 1.00 25.00 C ATOM 338 C VAL B 2 -7.099 -6.312 -19.289 1.00 25.00 C ATOM 339 O VAL B 2 -7.023 -5.114 -19.065 1.00 25.00 O ATOM 340 CB VAL B 2 -7.976 -7.818 -21.144 1.00 25.00 C ATOM 341 CG1 VAL B 2 -9.352 -7.091 -21.205 1.00 25.00 C ATOM 342 CG2 VAL B 2 -7.660 -8.449 -22.510 1.00 25.00 C ATOM 0 H VAL B 2 -5.314 -8.067 -20.086 1.00 25.00 H new ATOM 0 HA VAL B 2 -6.923 -5.984 -21.434 1.00 25.00 H new ATOM 0 HB VAL B 2 -8.017 -8.612 -20.399 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -10.126 -7.801 -21.497 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.590 -6.679 -20.224 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -9.305 -6.284 -21.936 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -8.451 -9.148 -22.780 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -7.594 -7.666 -23.266 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -6.710 -8.980 -22.454 1.00 25.00 H new ATOM 352 N ASN B 3 -7.364 -7.215 -18.347 1.00 25.00 N ATOM 353 CA ASN B 3 -7.655 -6.852 -16.947 1.00 25.00 C ATOM 354 C ASN B 3 -7.200 -8.006 -16.011 1.00 25.00 C ATOM 355 O ASN B 3 -6.017 -8.301 -15.957 1.00 25.00 O ATOM 356 CB ASN B 3 -9.151 -6.583 -16.800 1.00 25.00 C ATOM 357 CG ASN B 3 -9.535 -5.207 -17.262 1.00 25.00 C ATOM 358 OD1 ASN B 3 -8.932 -4.235 -16.869 1.00 25.00 O ATOM 359 ND2 ASN B 3 -10.546 -5.112 -18.092 1.00 25.00 N ATOM 0 H ASN B 3 -7.385 -8.219 -18.524 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.111 -5.949 -16.669 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.708 -7.324 -17.373 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -9.438 -6.706 -15.756 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -10.847 -4.197 -18.427 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -11.032 -5.953 -18.403 1.00 25.00 H new ATOM 366 N GLN B 4 -8.151 -8.656 -15.328 1.00 25.00 N ATOM 367 CA GLN B 4 -7.931 -9.762 -14.361 1.00 25.00 C ATOM 368 C GLN B 4 -7.389 -9.241 -13.007 1.00 25.00 C ATOM 369 O GLN B 4 -7.008 -8.096 -12.874 1.00 25.00 O ATOM 370 CB GLN B 4 -6.990 -10.880 -14.879 1.00 25.00 C ATOM 371 CG GLN B 4 -7.390 -11.471 -16.213 1.00 25.00 C ATOM 372 CD GLN B 4 -6.499 -12.611 -16.604 1.00 25.00 C ATOM 373 OE1 GLN B 4 -6.760 -13.745 -16.257 1.00 25.00 O ATOM 374 NE2 GLN B 4 -5.433 -12.321 -17.288 1.00 25.00 N ATOM 0 H GLN B 4 -9.139 -8.423 -15.432 1.00 25.00 H new ATOM 0 HA GLN B 4 -8.919 -10.202 -14.226 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -5.981 -10.477 -14.963 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -6.954 -11.679 -14.138 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.422 -11.817 -16.163 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.350 -10.698 -16.980 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -5.249 -11.356 -17.561 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -4.780 -13.059 -17.552 1.00 25.00 H new ATOM 383 N HIS B 5 -7.350 -10.140 -12.025 1.00 25.00 N ATOM 384 CA HIS B 5 -6.692 -9.888 -10.755 1.00 25.00 C ATOM 385 C HIS B 5 -5.278 -10.427 -10.894 1.00 25.00 C ATOM 386 O HIS B 5 -5.079 -11.557 -11.341 1.00 25.00 O ATOM 387 CB HIS B 5 -7.353 -10.689 -9.637 1.00 25.00 C ATOM 388 CG HIS B 5 -8.636 -10.105 -9.133 1.00 25.00 C ATOM 389 ND1 HIS B 5 -9.854 -10.236 -9.752 1.00 25.00 N ATOM 390 CD2 HIS B 5 -8.916 -9.406 -7.995 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.775 -9.617 -9.009 1.00 25.00 C ATOM 392 NE2 HIS B 5 -10.254 -9.109 -7.914 1.00 25.00 N ATOM 0 H HIS B 5 -7.776 -11.064 -12.093 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.737 -8.825 -10.520 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -7.544 -11.700 -9.995 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -6.654 -10.773 -8.805 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -10.027 -10.724 -10.631 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -8.182 -9.124 -7.255 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.819 -9.543 -9.275 1.00 25.00 H new ATOM 400 N LEU B 6 -4.284 -9.658 -10.495 1.00 25.00 N ATOM 401 CA LEU B 6 -2.876 -10.128 -10.550 1.00 25.00 C ATOM 402 C LEU B 6 -2.218 -9.854 -9.199 1.00 25.00 C ATOM 403 O LEU B 6 -2.314 -8.755 -8.679 1.00 25.00 O ATOM 404 CB LEU B 6 -2.092 -9.378 -11.650 1.00 25.00 C ATOM 405 CG LEU B 6 -2.339 -9.651 -13.142 1.00 25.00 C ATOM 406 CD1 LEU B 6 -2.256 -11.111 -13.448 1.00 25.00 C ATOM 407 CD2 LEU B 6 -3.661 -9.114 -13.664 1.00 25.00 C ATOM 0 H LEU B 6 -4.402 -8.713 -10.130 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.865 -11.194 -10.778 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -2.263 -8.313 -11.491 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -1.034 -9.562 -11.466 1.00 25.00 H new ATOM 0 HG LEU B 6 -1.545 -9.109 -13.655 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -2.435 -11.271 -14.511 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -1.265 -11.482 -13.188 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -3.008 -11.647 -12.869 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -3.756 -9.349 -14.724 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.483 -9.574 -13.115 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.694 -8.033 -13.528 1.00 25.00 H new ATOM 419 N CYS B 7 -1.582 -10.867 -8.614 1.00 25.00 N ATOM 420 CA CYS B 7 -0.989 -10.727 -7.289 1.00 25.00 C ATOM 421 C CYS B 7 0.404 -11.308 -7.139 1.00 25.00 C ATOM 422 O CYS B 7 1.219 -10.768 -6.395 1.00 25.00 O ATOM 423 CB CYS B 7 -1.880 -11.420 -6.260 1.00 25.00 C ATOM 424 SG CYS B 7 -3.448 -10.550 -5.934 1.00 25.00 S ATOM 0 H CYS B 7 -1.465 -11.789 -9.035 1.00 25.00 H new ATOM 0 HA CYS B 7 -0.907 -9.651 -7.132 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -2.101 -12.429 -6.607 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -1.329 -11.518 -5.325 1.00 25.00 H new ATOM 429 N GLY B 8 0.659 -12.448 -7.752 1.00 25.00 N ATOM 430 CA GLY B 8 1.961 -13.088 -7.585 1.00 25.00 C ATOM 431 C GLY B 8 2.392 -13.966 -8.735 1.00 25.00 C ATOM 432 O GLY B 8 3.203 -13.570 -9.550 1.00 25.00 O ATOM 0 H GLY B 8 0.004 -12.944 -8.357 1.00 25.00 H new ATOM 0 HA2 GLY B 8 2.714 -12.313 -7.437 1.00 25.00 H new ATOM 0 HA3 GLY B 8 1.940 -13.690 -6.676 1.00 25.00 H new ATOM 436 N SER B 9 1.801 -15.155 -8.842 1.00 25.00 N ATOM 437 CA SER B 9 2.152 -16.082 -9.914 1.00 25.00 C ATOM 438 C SER B 9 1.840 -15.497 -11.287 1.00 25.00 C ATOM 439 O SER B 9 2.738 -15.175 -12.033 1.00 25.00 O ATOM 440 CB SER B 9 1.432 -17.397 -9.703 1.00 25.00 C ATOM 441 OG SER B 9 1.524 -17.766 -8.331 1.00 25.00 O ATOM 0 H SER B 9 1.082 -15.496 -8.204 1.00 25.00 H new ATOM 0 HA SER B 9 3.227 -16.257 -9.883 1.00 25.00 H new ATOM 0 HB2 SER B 9 0.387 -17.304 -9.998 1.00 25.00 H new ATOM 0 HB3 SER B 9 1.873 -18.172 -10.331 1.00 25.00 H new ATOM 0 HG SER B 9 1.058 -18.616 -8.189 1.00 25.00 H new ATOM 447 N HIS B 10 0.563 -15.268 -11.576 1.00 25.00 N ATOM 448 CA HIS B 10 0.142 -14.692 -12.853 1.00 25.00 C ATOM 449 C HIS B 10 0.644 -13.273 -13.080 1.00 25.00 C ATOM 450 O HIS B 10 0.577 -12.735 -14.183 1.00 25.00 O ATOM 451 CB HIS B 10 -1.393 -14.669 -12.936 1.00 25.00 C ATOM 452 CG HIS B 10 -2.051 -16.013 -12.902 1.00 25.00 C ATOM 453 ND1 HIS B 10 -3.370 -16.220 -12.590 1.00 25.00 N ATOM 454 CD2 HIS B 10 -1.549 -17.265 -13.152 1.00 25.00 C ATOM 455 CE1 HIS B 10 -3.615 -17.523 -12.653 1.00 25.00 C ATOM 456 NE2 HIS B 10 -2.539 -18.214 -12.965 1.00 25.00 N ATOM 0 H HIS B 10 -0.206 -15.474 -10.938 1.00 25.00 H new ATOM 0 HA HIS B 10 0.580 -15.328 -13.623 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -1.777 -14.073 -12.108 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.684 -14.162 -13.856 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -0.533 -17.478 -13.450 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.583 -17.964 -12.470 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -2.454 -19.227 -13.050 1.00 25.00 H new ATOM 464 N LEU B 11 1.163 -12.650 -12.033 1.00 25.00 N ATOM 465 CA LEU B 11 1.720 -11.307 -12.135 1.00 25.00 C ATOM 466 C LEU B 11 2.959 -11.350 -13.019 1.00 25.00 C ATOM 467 O LEU B 11 3.204 -10.430 -13.780 1.00 25.00 O ATOM 468 CB LEU B 11 2.099 -10.779 -10.735 1.00 25.00 C ATOM 469 CG LEU B 11 2.564 -9.326 -10.625 1.00 25.00 C ATOM 470 CD1 LEU B 11 1.465 -8.307 -10.988 1.00 25.00 C ATOM 471 CD2 LEU B 11 3.070 -9.071 -9.208 1.00 25.00 C ATOM 0 H LEU B 11 1.211 -13.054 -11.098 1.00 25.00 H new ATOM 0 HA LEU B 11 0.976 -10.640 -12.570 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.234 -10.904 -10.084 1.00 25.00 H new ATOM 0 HB3 LEU B 11 2.891 -11.415 -10.340 1.00 25.00 H new ATOM 0 HG LEU B 11 3.365 -9.183 -11.351 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.860 -7.296 -10.889 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.141 -8.472 -12.016 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.616 -8.432 -10.316 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.404 -8.037 -9.121 1.00 25.00 H new ATOM 0 HD22 LEU B 11 2.265 -9.254 -8.496 1.00 25.00 H new ATOM 0 HD23 LEU B 11 3.903 -9.740 -8.993 1.00 25.00 H new ATOM 483 N VAL B 12 3.692 -12.453 -12.975 1.00 25.00 N ATOM 484 CA VAL B 12 4.896 -12.570 -13.795 1.00 25.00 C ATOM 485 C VAL B 12 4.493 -12.585 -15.254 1.00 25.00 C ATOM 486 O VAL B 12 5.042 -11.897 -16.078 1.00 25.00 O ATOM 487 CB VAL B 12 5.714 -13.842 -13.421 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.949 -14.006 -14.311 1.00 25.00 C ATOM 489 CG2 VAL B 12 6.113 -13.795 -11.952 1.00 25.00 C ATOM 0 H VAL B 12 3.484 -13.265 -12.395 1.00 25.00 H new ATOM 0 HA VAL B 12 5.544 -11.714 -13.608 1.00 25.00 H new ATOM 0 HB VAL B 12 5.077 -14.710 -13.589 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.492 -14.905 -14.018 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.638 -14.093 -15.352 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.597 -13.137 -14.198 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.684 -14.689 -11.701 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.724 -12.911 -11.769 1.00 25.00 H new ATOM 0 HG23 VAL B 12 5.217 -13.752 -11.333 1.00 25.00 H new ATOM 499 N GLU B 13 3.472 -13.359 -15.560 1.00 25.00 N ATOM 500 CA GLU B 13 2.960 -13.456 -16.946 1.00 25.00 C ATOM 501 C GLU B 13 2.427 -12.102 -17.429 1.00 25.00 C ATOM 502 O GLU B 13 2.653 -11.686 -18.552 1.00 25.00 O ATOM 503 CB GLU B 13 1.854 -14.511 -17.076 1.00 25.00 C ATOM 504 CG GLU B 13 2.344 -15.961 -17.012 1.00 25.00 C ATOM 505 CD GLU B 13 2.497 -16.448 -15.568 1.00 25.00 C ATOM 506 OE1 GLU B 13 1.480 -16.873 -14.999 1.00 25.00 O ATOM 507 OE2 GLU B 13 3.611 -16.348 -15.001 1.00 25.00 O ATOM 0 H GLU B 13 2.970 -13.935 -14.884 1.00 25.00 H new ATOM 0 HA GLU B 13 3.801 -13.759 -17.570 1.00 25.00 H new ATOM 0 HB2 GLU B 13 1.124 -14.353 -16.282 1.00 25.00 H new ATOM 0 HB3 GLU B 13 1.334 -14.359 -18.022 1.00 25.00 H new ATOM 0 HG2 GLU B 13 1.641 -16.605 -17.540 1.00 25.00 H new ATOM 0 HG3 GLU B 13 3.301 -16.044 -17.527 1.00 25.00 H new ATOM 514 N ALA B 14 1.777 -11.365 -16.541 1.00 25.00 N ATOM 515 CA ALA B 14 1.240 -10.042 -16.869 1.00 25.00 C ATOM 516 C ALA B 14 2.399 -9.104 -17.233 1.00 25.00 C ATOM 517 O ALA B 14 2.383 -8.452 -18.281 1.00 25.00 O ATOM 518 CB ALA B 14 0.454 -9.499 -15.692 1.00 25.00 C ATOM 0 H ALA B 14 1.605 -11.659 -15.579 1.00 25.00 H new ATOM 0 HA ALA B 14 0.566 -10.116 -17.722 1.00 25.00 H new ATOM 0 HB1 ALA B 14 0.057 -8.515 -15.942 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.370 -10.175 -15.462 1.00 25.00 H new ATOM 0 HB3 ALA B 14 1.109 -9.416 -14.824 1.00 25.00 H new ATOM 524 N LEU B 15 3.426 -9.075 -16.384 1.00 25.00 N ATOM 525 CA LEU B 15 4.577 -8.179 -16.578 1.00 25.00 C ATOM 526 C LEU B 15 5.302 -8.563 -17.852 1.00 25.00 C ATOM 527 O LEU B 15 5.662 -7.714 -18.658 1.00 25.00 O ATOM 528 CB LEU B 15 5.543 -8.282 -15.381 1.00 25.00 C ATOM 529 CG LEU B 15 5.440 -7.272 -14.221 1.00 25.00 C ATOM 530 CD1 LEU B 15 5.884 -5.919 -14.707 1.00 25.00 C ATOM 531 CD2 LEU B 15 4.040 -7.158 -13.603 1.00 25.00 C ATOM 0 H LEU B 15 3.489 -9.661 -15.552 1.00 25.00 H new ATOM 0 HA LEU B 15 4.220 -7.152 -16.653 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.427 -9.279 -14.955 1.00 25.00 H new ATOM 0 HB3 LEU B 15 6.557 -8.220 -15.776 1.00 25.00 H new ATOM 0 HG LEU B 15 6.088 -7.647 -13.429 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.814 -5.199 -13.892 1.00 25.00 H new ATOM 0 HD12 LEU B 15 6.916 -5.977 -15.052 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.244 -5.600 -15.529 1.00 25.00 H new ATOM 0 HD21 LEU B 15 4.057 -6.427 -12.795 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.330 -6.839 -14.366 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.737 -8.128 -13.208 1.00 25.00 H new ATOM 543 N TYR B 16 5.465 -9.860 -18.062 1.00 25.00 N ATOM 544 CA TYR B 16 6.110 -10.398 -19.252 1.00 25.00 C ATOM 545 C TYR B 16 5.359 -10.041 -20.544 1.00 25.00 C ATOM 546 O TYR B 16 5.974 -9.689 -21.533 1.00 25.00 O ATOM 547 CB TYR B 16 6.214 -11.922 -19.133 1.00 25.00 C ATOM 548 CG TYR B 16 7.046 -12.566 -20.218 1.00 25.00 C ATOM 549 CD1 TYR B 16 8.456 -12.495 -20.191 1.00 25.00 C ATOM 550 CD2 TYR B 16 6.437 -13.276 -21.272 1.00 25.00 C ATOM 551 CE1 TYR B 16 9.234 -13.109 -21.223 1.00 25.00 C ATOM 552 CE2 TYR B 16 7.221 -13.898 -22.299 1.00 25.00 C ATOM 553 CZ TYR B 16 8.621 -13.802 -22.260 1.00 25.00 C ATOM 554 OH TYR B 16 9.375 -14.380 -23.250 1.00 25.00 O ATOM 0 H TYR B 16 5.151 -10.576 -17.406 1.00 25.00 H new ATOM 0 HA TYR B 16 7.101 -9.947 -19.314 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.643 -12.172 -18.163 1.00 25.00 H new ATOM 0 HB3 TYR B 16 5.211 -12.348 -19.157 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.951 -11.973 -19.385 1.00 25.00 H new ATOM 0 HD2 TYR B 16 5.360 -13.353 -21.307 1.00 25.00 H new ATOM 0 HE1 TYR B 16 10.311 -13.033 -21.196 1.00 25.00 H new ATOM 0 HE2 TYR B 16 6.737 -14.438 -23.099 1.00 25.00 H new ATOM 0 HH TYR B 16 8.785 -14.824 -23.894 1.00 25.00 H new ATOM 564 N LEU B 17 4.026 -10.155 -20.527 1.00 25.00 N ATOM 565 CA LEU B 17 3.221 -9.850 -21.714 1.00 25.00 C ATOM 566 C LEU B 17 3.232 -8.375 -22.059 1.00 25.00 C ATOM 567 O LEU B 17 3.194 -8.017 -23.225 1.00 25.00 O ATOM 568 CB LEU B 17 1.772 -10.323 -21.539 1.00 25.00 C ATOM 569 CG LEU B 17 1.589 -11.874 -21.614 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.179 -12.235 -21.114 1.00 25.00 C ATOM 571 CD2 LEU B 17 1.783 -12.394 -23.021 1.00 25.00 C ATOM 0 H LEU B 17 3.487 -10.453 -19.714 1.00 25.00 H new ATOM 0 HA LEU B 17 3.682 -10.393 -22.540 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.401 -9.971 -20.576 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.155 -9.858 -22.308 1.00 25.00 H new ATOM 0 HG LEU B 17 2.347 -12.341 -20.985 1.00 25.00 H new ATOM 0 HD11 LEU B 17 0.041 -13.315 -21.162 1.00 25.00 H new ATOM 0 HD12 LEU B 17 0.062 -11.900 -20.083 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.566 -11.746 -21.742 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.648 -13.476 -23.031 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.052 -11.931 -23.684 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.789 -12.151 -23.363 1.00 25.00 H new ATOM 583 N VAL B 18 3.218 -7.519 -21.051 1.00 25.00 N ATOM 584 CA VAL B 18 3.096 -6.068 -21.297 1.00 25.00 C ATOM 585 C VAL B 18 4.437 -5.413 -21.591 1.00 25.00 C ATOM 586 O VAL B 18 4.595 -4.745 -22.606 1.00 25.00 O ATOM 587 CB VAL B 18 2.396 -5.358 -20.089 1.00 25.00 C ATOM 588 CG1 VAL B 18 2.279 -3.834 -20.290 1.00 25.00 C ATOM 589 CG2 VAL B 18 0.960 -5.948 -19.915 1.00 25.00 C ATOM 0 H VAL B 18 3.287 -7.783 -20.068 1.00 25.00 H new ATOM 0 HA VAL B 18 2.478 -5.950 -22.187 1.00 25.00 H new ATOM 0 HB VAL B 18 3.009 -5.534 -19.205 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.787 -3.390 -19.425 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.274 -3.404 -20.402 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.693 -3.629 -21.186 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.465 -5.459 -19.076 1.00 25.00 H new ATOM 0 HG22 VAL B 18 0.384 -5.778 -20.825 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.027 -7.019 -19.723 1.00 25.00 H new ATOM 599 N CYS B 19 5.409 -5.559 -20.701 1.00 25.00 N ATOM 600 CA CYS B 19 6.688 -4.869 -20.865 1.00 25.00 C ATOM 601 C CYS B 19 7.658 -5.680 -21.737 1.00 25.00 C ATOM 602 O CYS B 19 8.634 -5.158 -22.255 1.00 25.00 O ATOM 603 CB CYS B 19 7.279 -4.514 -19.490 1.00 25.00 C ATOM 604 SG CYS B 19 6.299 -3.202 -18.672 1.00 25.00 S ATOM 0 H CYS B 19 5.342 -6.141 -19.866 1.00 25.00 H new ATOM 0 HA CYS B 19 6.516 -3.934 -21.398 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.301 -5.403 -18.859 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.310 -4.182 -19.609 1.00 25.00 H new ATOM 609 N GLY B 20 7.325 -6.934 -21.980 1.00 25.00 N ATOM 610 CA GLY B 20 8.110 -7.756 -22.898 1.00 25.00 C ATOM 611 C GLY B 20 9.547 -7.922 -22.448 1.00 25.00 C ATOM 612 O GLY B 20 10.446 -7.668 -23.237 1.00 25.00 O ATOM 0 H GLY B 20 6.524 -7.408 -21.561 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.646 -8.738 -22.988 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.094 -7.304 -23.890 1.00 25.00 H new ATOM 616 N GLU B 21 9.735 -8.266 -21.169 1.00 25.00 N ATOM 617 CA GLU B 21 11.045 -8.433 -20.506 1.00 25.00 C ATOM 618 C GLU B 21 11.776 -7.112 -20.237 1.00 25.00 C ATOM 619 O GLU B 21 12.419 -6.950 -19.216 1.00 25.00 O ATOM 620 CB GLU B 21 11.967 -9.387 -21.285 1.00 25.00 C ATOM 621 CG GLU B 21 13.180 -9.880 -20.498 1.00 25.00 C ATOM 622 CD GLU B 21 14.216 -10.499 -21.417 1.00 25.00 C ATOM 623 OE1 GLU B 21 13.874 -11.413 -22.211 1.00 25.00 O ATOM 624 OE2 GLU B 21 15.395 -10.074 -21.367 1.00 25.00 O ATOM 0 H GLU B 21 8.953 -8.444 -20.539 1.00 25.00 H new ATOM 0 HA GLU B 21 10.810 -8.873 -19.537 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.385 -10.250 -21.609 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.315 -8.881 -22.185 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.625 -9.048 -19.952 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.862 -10.614 -19.757 1.00 25.00 H new ATOM 631 N ARG B 22 11.614 -6.152 -21.141 1.00 25.00 N ATOM 632 CA ARG B 22 12.268 -4.826 -21.087 1.00 25.00 C ATOM 633 C ARG B 22 11.810 -3.889 -19.968 1.00 25.00 C ATOM 634 O ARG B 22 11.700 -2.698 -20.186 1.00 25.00 O ATOM 635 CB ARG B 22 12.046 -4.089 -22.432 1.00 25.00 C ATOM 636 CG ARG B 22 12.515 -4.866 -23.663 1.00 25.00 C ATOM 637 CD ARG B 22 12.026 -4.185 -24.953 1.00 25.00 C ATOM 638 NE ARG B 22 10.556 -4.072 -24.970 1.00 25.00 N ATOM 639 CZ ARG B 22 9.725 -4.993 -25.405 1.00 25.00 C ATOM 640 NH1 ARG B 22 10.148 -6.125 -25.879 1.00 25.00 N ATOM 641 NH2 ARG B 22 8.426 -4.778 -25.344 1.00 25.00 N ATOM 0 H ARG B 22 11.012 -6.266 -21.956 1.00 25.00 H new ATOM 0 HA ARG B 22 13.314 -5.053 -20.883 1.00 25.00 H new ATOM 0 HB2 ARG B 22 10.984 -3.867 -22.540 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.569 -3.133 -22.399 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.603 -4.927 -23.668 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.138 -5.888 -23.620 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.471 -3.193 -25.035 1.00 25.00 H new ATOM 0 HD3 ARG B 22 12.360 -4.757 -25.819 1.00 25.00 H new ATOM 0 HE ARG B 22 10.150 -3.207 -24.614 1.00 25.00 H new ATOM 0 HH11 ARG B 22 11.149 -6.318 -25.921 1.00 25.00 H new ATOM 0 HH12 ARG B 22 9.480 -6.821 -26.209 1.00 25.00 H new ATOM 0 HH21 ARG B 22 8.072 -3.902 -24.961 1.00 25.00 H new ATOM 0 HH22 ARG B 22 7.775 -5.488 -25.680 1.00 25.00 H new ATOM 655 N GLY B 23 11.504 -4.443 -18.807 1.00 25.00 N ATOM 656 CA GLY B 23 11.064 -3.614 -17.699 1.00 25.00 C ATOM 657 C GLY B 23 10.953 -4.283 -16.341 1.00 25.00 C ATOM 658 O GLY B 23 10.598 -3.635 -15.375 1.00 25.00 O ATOM 0 H GLY B 23 11.551 -5.443 -18.609 1.00 25.00 H new ATOM 0 HA2 GLY B 23 11.754 -2.775 -17.608 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.089 -3.198 -17.953 1.00 25.00 H new ATOM 662 N PHE B 24 11.270 -5.561 -16.200 1.00 25.00 N ATOM 663 CA PHE B 24 11.150 -6.180 -14.880 1.00 25.00 C ATOM 664 C PHE B 24 12.188 -7.282 -14.711 1.00 25.00 C ATOM 665 O PHE B 24 12.734 -7.792 -15.678 1.00 25.00 O ATOM 666 CB PHE B 24 9.743 -6.757 -14.665 1.00 25.00 C ATOM 667 CG PHE B 24 9.497 -8.053 -15.393 1.00 25.00 C ATOM 668 CD1 PHE B 24 9.206 -8.069 -16.772 1.00 25.00 C ATOM 669 CD2 PHE B 24 9.554 -9.280 -14.681 1.00 25.00 C ATOM 670 CE1 PHE B 24 8.981 -9.291 -17.438 1.00 25.00 C ATOM 671 CE2 PHE B 24 9.320 -10.504 -15.355 1.00 25.00 C ATOM 672 CZ PHE B 24 9.035 -10.512 -16.721 1.00 25.00 C ATOM 0 H PHE B 24 11.600 -6.173 -16.947 1.00 25.00 H new ATOM 0 HA PHE B 24 11.325 -5.405 -14.133 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.585 -6.915 -13.598 1.00 25.00 H new ATOM 0 HB3 PHE B 24 9.006 -6.023 -14.991 1.00 25.00 H new ATOM 0 HD1 PHE B 24 9.155 -7.140 -17.321 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.776 -9.280 -13.624 1.00 25.00 H new ATOM 0 HE1 PHE B 24 8.767 -9.297 -18.497 1.00 25.00 H new ATOM 0 HE2 PHE B 24 9.362 -11.435 -14.809 1.00 25.00 H new ATOM 0 HZ PHE B 24 8.856 -11.447 -17.231 1.00 25.00 H new ATOM 682 N PHE B 25 12.435 -7.637 -13.465 1.00 25.00 N ATOM 683 CA PHE B 25 13.376 -8.691 -13.133 1.00 25.00 C ATOM 684 C PHE B 25 12.763 -9.557 -12.044 1.00 25.00 C ATOM 685 O PHE B 25 12.470 -9.071 -10.947 1.00 25.00 O ATOM 686 CB PHE B 25 14.713 -8.131 -12.617 1.00 25.00 C ATOM 687 CG PHE B 25 15.701 -9.183 -12.275 1.00 25.00 C ATOM 688 CD1 PHE B 25 15.747 -9.719 -10.975 1.00 25.00 C ATOM 689 CD2 PHE B 25 16.627 -9.661 -13.240 1.00 25.00 C ATOM 690 CE1 PHE B 25 16.708 -10.711 -10.625 1.00 25.00 C ATOM 691 CE2 PHE B 25 17.578 -10.639 -12.904 1.00 25.00 C ATOM 692 CZ PHE B 25 17.624 -11.187 -11.598 1.00 25.00 C ATOM 0 H PHE B 25 11.990 -7.204 -12.655 1.00 25.00 H new ATOM 0 HA PHE B 25 13.577 -9.264 -14.038 1.00 25.00 H new ATOM 0 HB2 PHE B 25 15.140 -7.475 -13.375 1.00 25.00 H new ATOM 0 HB3 PHE B 25 14.525 -7.519 -11.735 1.00 25.00 H new ATOM 0 HD1 PHE B 25 15.044 -9.374 -10.232 1.00 25.00 H new ATOM 0 HD2 PHE B 25 16.600 -9.267 -14.245 1.00 25.00 H new ATOM 0 HE1 PHE B 25 16.739 -11.101 -9.618 1.00 25.00 H new ATOM 0 HE2 PHE B 25 18.282 -10.977 -13.650 1.00 25.00 H new ATOM 0 HZ PHE B 25 18.343 -11.953 -11.348 1.00 25.00 H new