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= 0.182 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.0583 X(o=0.24,f=0.13) USER MOD Set 2.1: A 8 THR OG1 : rot -76:sc= 0.694 USER MOD Set 2.2: A 9 SER OG : rot 9:sc= 0.597 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00662 K(o=-0.0066,f=-0.92) USER MOD Single : A 19 TYR OH : rot 150:sc= -0.213 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 144:sc= 0.0249 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : B 4 GLN : amide:sc= -0.0335 X(o=-0.034,f=-0.15) USER MOD Single : B 5 HIS : no HD1:sc= -0.372 X(o=-0.37,f=-0.47) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.451 K(o=0.45,f=-1.5!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.273 -1.083 -3.774 1.00 25.00 N ATOM 11 CA ILE A 2 0.218 -1.393 -5.253 1.00 25.00 C ATOM 12 C ILE A 2 0.104 -2.907 -5.532 1.00 25.00 C ATOM 13 O ILE A 2 -0.731 -3.335 -6.364 1.00 25.00 O ATOM 14 CB ILE A 2 1.467 -0.766 -5.948 1.00 25.00 C ATOM 15 CG1 ILE A 2 1.295 -0.887 -7.505 1.00 25.00 C ATOM 16 CG2 ILE A 2 2.833 -1.448 -5.525 1.00 25.00 C ATOM 17 CD1 ILE A 2 2.428 -0.207 -8.324 1.00 25.00 C ATOM 0 HA ILE A 2 -0.686 -0.950 -5.670 1.00 25.00 H new ATOM 0 HB ILE A 2 1.521 0.275 -5.629 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.250 -1.942 -7.774 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.340 -0.445 -7.790 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.659 -0.963 -6.046 1.00 25.00 H new ATOM 0 HG22 ILE A 2 2.973 -1.346 -4.449 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.809 -2.505 -5.789 1.00 25.00 H new ATOM 0 HD11 ILE A 2 2.235 -0.336 -9.389 1.00 25.00 H new ATOM 0 HD12 ILE A 2 2.460 0.856 -8.087 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.385 -0.664 -8.071 1.00 25.00 H new ATOM 29 N VAL A 3 0.778 -3.729 -4.724 1.00 25.00 N ATOM 30 CA VAL A 3 0.747 -5.146 -4.970 1.00 25.00 C ATOM 31 C VAL A 3 -0.592 -5.760 -4.511 1.00 25.00 C ATOM 32 O VAL A 3 -1.287 -6.483 -5.235 1.00 25.00 O ATOM 33 CB VAL A 3 1.935 -5.879 -4.277 1.00 25.00 C ATOM 34 CG1 VAL A 3 1.874 -7.421 -4.490 1.00 25.00 C ATOM 35 CG2 VAL A 3 3.284 -5.337 -4.823 1.00 25.00 C ATOM 0 H VAL A 3 1.333 -3.436 -3.920 1.00 25.00 H new ATOM 0 HA VAL A 3 0.846 -5.284 -6.047 1.00 25.00 H new ATOM 0 HB VAL A 3 1.858 -5.684 -3.207 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.721 -7.891 -3.990 1.00 25.00 H new ATOM 0 HG12 VAL A 3 0.945 -7.809 -4.073 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.913 -7.643 -5.556 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.109 -5.855 -4.333 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.336 -5.507 -5.898 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.355 -4.268 -4.621 1.00 25.00 H new ATOM 45 N GLU A 4 -1.013 -5.404 -3.314 1.00 25.00 N ATOM 46 CA GLU A 4 -2.327 -5.826 -2.785 1.00 25.00 C ATOM 47 C GLU A 4 -3.433 -5.209 -3.686 1.00 25.00 C ATOM 48 O GLU A 4 -4.419 -5.842 -3.971 1.00 25.00 O ATOM 49 CB GLU A 4 -2.482 -5.349 -1.301 1.00 25.00 C ATOM 50 CG GLU A 4 -3.688 -5.944 -0.552 1.00 25.00 C ATOM 51 CD GLU A 4 -3.822 -5.336 0.874 1.00 25.00 C ATOM 52 OE1 GLU A 4 -3.227 -4.241 1.115 1.00 25.00 O ATOM 53 OE2 GLU A 4 -4.463 -5.915 1.737 1.00 25.00 O ATOM 0 H GLU A 4 -0.473 -4.821 -2.675 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.413 -6.913 -2.796 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -1.573 -5.603 -0.756 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -2.566 -4.262 -1.291 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -4.600 -5.755 -1.118 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.577 -7.026 -0.480 1.00 25.00 H new ATOM 60 N GLN A 5 -3.172 -3.967 -4.143 1.00 25.00 N ATOM 61 CA GLN A 5 -4.126 -3.253 -4.975 1.00 25.00 C ATOM 62 C GLN A 5 -4.402 -4.053 -6.264 1.00 25.00 C ATOM 63 O GLN A 5 -5.533 -4.159 -6.699 1.00 25.00 O ATOM 64 CB GLN A 5 -3.536 -1.868 -5.364 1.00 25.00 C ATOM 65 CG GLN A 5 -4.552 -0.935 -6.033 1.00 25.00 C ATOM 66 CD GLN A 5 -3.967 0.454 -6.300 1.00 25.00 C ATOM 67 OE1 GLN A 5 -2.938 0.594 -6.890 1.00 25.00 O ATOM 68 NE2 GLN A 5 -4.656 1.499 -5.844 1.00 25.00 N ATOM 0 H GLN A 5 -2.313 -3.453 -3.945 1.00 25.00 H new ATOM 0 HA GLN A 5 -5.054 -3.124 -4.419 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -3.145 -1.384 -4.469 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.693 -2.018 -6.039 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.884 -1.375 -6.973 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -5.432 -0.841 -5.397 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -5.532 1.353 -5.343 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.307 2.445 -5.996 1.00 25.00 H new ATOM 77 N CYS A 6 -3.374 -4.640 -6.848 1.00 25.00 N ATOM 78 CA CYS A 6 -3.462 -5.411 -8.109 1.00 25.00 C ATOM 79 C CYS A 6 -3.742 -6.909 -7.828 1.00 25.00 C ATOM 80 O CYS A 6 -4.144 -7.603 -8.751 1.00 25.00 O ATOM 81 CB CYS A 6 -2.168 -5.227 -8.897 1.00 25.00 C ATOM 82 SG CYS A 6 -2.187 -3.698 -9.818 1.00 25.00 S ATOM 0 H CYS A 6 -2.429 -4.603 -6.465 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.296 -5.037 -8.702 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.319 -5.233 -8.214 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.033 -6.065 -9.581 1.00 25.00 H new ATOM 87 N CYS A 7 -3.611 -7.407 -6.615 1.00 25.00 N ATOM 88 CA CYS A 7 -4.034 -8.763 -6.254 1.00 25.00 C ATOM 89 C CYS A 7 -5.542 -8.802 -6.001 1.00 25.00 C ATOM 90 O CYS A 7 -6.228 -9.595 -6.574 1.00 25.00 O ATOM 91 CB CYS A 7 -3.302 -9.313 -5.038 1.00 25.00 C ATOM 92 SG CYS A 7 -1.625 -9.993 -5.326 1.00 25.00 S ATOM 0 H CYS A 7 -3.205 -6.884 -5.839 1.00 25.00 H new ATOM 0 HA CYS A 7 -3.778 -9.399 -7.102 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -3.224 -8.516 -4.299 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -3.916 -10.098 -4.597 1.00 25.00 H new ATOM 97 N THR A 8 -6.031 -7.968 -5.070 1.00 25.00 N ATOM 98 CA THR A 8 -7.420 -8.061 -4.592 1.00 25.00 C ATOM 99 C THR A 8 -8.408 -7.467 -5.565 1.00 25.00 C ATOM 100 O THR A 8 -9.614 -7.374 -5.281 1.00 25.00 O ATOM 101 CB THR A 8 -7.529 -7.311 -3.273 1.00 25.00 C ATOM 102 OG1 THR A 8 -7.287 -5.901 -3.487 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.577 -7.832 -2.254 1.00 25.00 C ATOM 0 H THR A 8 -5.487 -7.223 -4.634 1.00 25.00 H new ATOM 0 HA THR A 8 -7.662 -9.118 -4.478 1.00 25.00 H new ATOM 0 HB THR A 8 -8.539 -7.463 -2.893 1.00 25.00 H new ATOM 0 HG1 THR A 8 -6.327 -5.749 -3.614 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.690 -7.267 -1.329 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.787 -8.885 -2.065 1.00 25.00 H new ATOM 0 HG23 THR A 8 -5.556 -7.726 -2.622 1.00 25.00 H new ATOM 111 N SER A 9 -7.923 -7.133 -6.751 1.00 25.00 N ATOM 112 CA SER A 9 -8.767 -6.521 -7.725 1.00 25.00 C ATOM 113 C SER A 9 -8.152 -6.676 -9.088 1.00 25.00 C ATOM 114 O SER A 9 -7.025 -7.136 -9.206 1.00 25.00 O ATOM 115 CB SER A 9 -8.899 -5.022 -7.414 1.00 25.00 C ATOM 116 OG SER A 9 -9.736 -4.797 -6.284 1.00 25.00 O ATOM 0 H SER A 9 -6.958 -7.280 -7.046 1.00 25.00 H new ATOM 0 HA SER A 9 -9.748 -6.996 -7.702 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.912 -4.599 -7.227 1.00 25.00 H new ATOM 0 HB3 SER A 9 -9.309 -4.504 -8.281 1.00 25.00 H new ATOM 0 HG SER A 9 -9.943 -5.653 -5.855 1.00 25.00 H new ATOM 122 N ILE A 10 -8.839 -6.240 -10.117 1.00 25.00 N ATOM 123 CA ILE A 10 -8.242 -6.223 -11.432 1.00 25.00 C ATOM 124 C ILE A 10 -7.157 -5.173 -11.507 1.00 25.00 C ATOM 125 O ILE A 10 -7.411 -4.035 -11.174 1.00 25.00 O ATOM 126 CB ILE A 10 -9.360 -5.898 -12.498 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.476 -6.989 -12.429 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.752 -5.810 -13.905 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.059 -8.375 -13.028 1.00 25.00 C ATOM 0 H ILE A 10 -9.798 -5.897 -10.072 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.799 -7.198 -11.636 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.806 -4.929 -12.273 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.767 -7.129 -11.388 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.356 -6.626 -12.960 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.537 -5.585 -14.627 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.001 -5.020 -13.928 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.286 -6.762 -14.160 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -10.890 -9.074 -12.940 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.797 -8.253 -14.079 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.199 -8.763 -12.482 1.00 25.00 H new ATOM 141 N CYS A 11 -5.978 -5.545 -11.973 1.00 25.00 N ATOM 142 CA CYS A 11 -4.866 -4.615 -12.075 1.00 25.00 C ATOM 143 C CYS A 11 -4.975 -3.786 -13.385 1.00 25.00 C ATOM 144 O CYS A 11 -4.903 -4.334 -14.508 1.00 25.00 O ATOM 145 CB CYS A 11 -3.504 -5.367 -12.032 1.00 25.00 C ATOM 146 SG CYS A 11 -2.004 -4.327 -11.718 1.00 25.00 S ATOM 0 H CYS A 11 -5.765 -6.491 -12.289 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.912 -3.939 -11.221 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.559 -6.131 -11.257 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.369 -5.885 -12.981 1.00 25.00 H new ATOM 151 N SER A 12 -5.189 -2.502 -13.214 1.00 25.00 N ATOM 152 CA SER A 12 -5.337 -1.608 -14.362 1.00 25.00 C ATOM 153 C SER A 12 -4.001 -1.481 -15.045 1.00 25.00 C ATOM 154 O SER A 12 -2.954 -1.501 -14.401 1.00 25.00 O ATOM 155 CB SER A 12 -5.721 -0.229 -13.831 1.00 25.00 C ATOM 156 OG SER A 12 -5.738 -0.230 -12.391 1.00 25.00 O ATOM 0 H SER A 12 -5.266 -2.047 -12.304 1.00 25.00 H new ATOM 0 HA SER A 12 -6.087 -1.991 -15.054 1.00 25.00 H new ATOM 0 HB2 SER A 12 -5.012 0.516 -14.192 1.00 25.00 H new ATOM 0 HB3 SER A 12 -6.702 0.054 -14.212 1.00 25.00 H new ATOM 0 HG SER A 12 -5.984 0.661 -12.066 1.00 25.00 H new ATOM 162 N LEU A 13 -4.070 -1.394 -16.409 1.00 25.00 N ATOM 163 CA LEU A 13 -2.890 -1.416 -17.223 1.00 25.00 C ATOM 164 C LEU A 13 -1.913 -0.274 -16.956 1.00 25.00 C ATOM 165 O LEU A 13 -0.703 -0.450 -17.096 1.00 25.00 O ATOM 166 CB LEU A 13 -3.335 -1.400 -18.683 1.00 25.00 C ATOM 167 CG LEU A 13 -2.266 -1.473 -19.780 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.522 -2.844 -19.686 1.00 25.00 C ATOM 169 CD2 LEU A 13 -2.970 -1.335 -21.150 1.00 25.00 C ATOM 0 H LEU A 13 -4.942 -1.309 -16.932 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.335 -2.321 -16.973 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -4.017 -2.238 -18.830 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -3.911 -0.488 -18.843 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.535 -0.673 -19.661 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -0.761 -2.899 -20.465 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.048 -2.935 -18.709 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.237 -3.656 -19.819 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -2.228 -1.384 -21.947 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -3.689 -2.145 -21.273 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.490 -0.378 -21.197 1.00 25.00 H new ATOM 181 N TYR A 14 -2.387 0.877 -16.530 1.00 25.00 N ATOM 182 CA TYR A 14 -1.454 1.963 -16.240 1.00 25.00 C ATOM 183 C TYR A 14 -0.737 1.611 -14.908 1.00 25.00 C ATOM 184 O TYR A 14 0.427 1.872 -14.783 1.00 25.00 O ATOM 185 CB TYR A 14 -2.186 3.275 -16.157 1.00 25.00 C ATOM 186 CG TYR A 14 -3.581 3.174 -15.581 1.00 25.00 C ATOM 187 CD1 TYR A 14 -4.680 2.879 -16.429 1.00 25.00 C ATOM 188 CD2 TYR A 14 -3.842 3.470 -14.237 1.00 25.00 C ATOM 189 CE1 TYR A 14 -5.946 2.857 -15.946 1.00 25.00 C ATOM 190 CE2 TYR A 14 -5.152 3.405 -13.725 1.00 25.00 C ATOM 191 CZ TYR A 14 -6.216 3.128 -14.593 1.00 25.00 C ATOM 192 OH TYR A 14 -7.542 3.063 -14.141 1.00 25.00 O ATOM 0 H TYR A 14 -3.373 1.089 -16.379 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.716 2.072 -17.035 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -1.603 3.965 -15.547 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -2.248 3.707 -17.156 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -4.505 2.669 -17.474 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -3.028 3.752 -13.585 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -6.763 2.627 -16.613 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -5.335 3.567 -12.673 1.00 25.00 H new ATOM 0 HH TYR A 14 -7.572 3.274 -13.184 1.00 25.00 H new ATOM 202 N GLN A 15 -1.419 0.975 -13.965 1.00 25.00 N ATOM 203 CA GLN A 15 -0.777 0.667 -12.669 1.00 25.00 C ATOM 204 C GLN A 15 0.150 -0.555 -12.806 1.00 25.00 C ATOM 205 O GLN A 15 1.072 -0.746 -12.068 1.00 25.00 O ATOM 206 CB GLN A 15 -1.839 0.358 -11.599 1.00 25.00 C ATOM 207 CG GLN A 15 -2.843 1.477 -11.393 1.00 25.00 C ATOM 208 CD GLN A 15 -3.605 1.545 -10.056 1.00 25.00 C ATOM 209 OE1 GLN A 15 -3.413 2.494 -9.301 1.00 25.00 O ATOM 210 NE2 GLN A 15 -4.456 0.594 -9.781 1.00 25.00 N ATOM 0 H GLN A 15 -2.387 0.665 -14.055 1.00 25.00 H new ATOM 0 HA GLN A 15 -0.197 1.540 -12.369 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.373 -0.549 -11.881 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -1.339 0.152 -10.653 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -2.316 2.423 -11.523 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -3.581 1.411 -12.192 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -4.587 -0.178 -10.435 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.990 0.623 -8.912 1.00 25.00 H new ATOM 219 N LEU A 16 -0.110 -1.356 -13.827 1.00 25.00 N ATOM 220 CA LEU A 16 0.725 -2.464 -14.189 1.00 25.00 C ATOM 221 C LEU A 16 2.049 -1.987 -14.801 1.00 25.00 C ATOM 222 O LEU A 16 3.105 -2.399 -14.356 1.00 25.00 O ATOM 223 CB LEU A 16 -0.019 -3.308 -15.200 1.00 25.00 C ATOM 224 CG LEU A 16 0.317 -4.794 -15.399 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.657 -5.289 -16.474 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.741 -5.122 -15.834 1.00 25.00 C ATOM 0 H LEU A 16 -0.924 -1.243 -14.431 1.00 25.00 H new ATOM 0 HA LEU A 16 0.957 -3.041 -13.294 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -1.077 -3.253 -14.943 1.00 25.00 H new ATOM 0 HB3 LEU A 16 0.100 -2.823 -16.169 1.00 25.00 H new ATOM 0 HG LEU A 16 0.227 -5.280 -14.428 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.476 -6.346 -16.670 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.681 -5.154 -16.127 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.507 -4.719 -17.391 1.00 25.00 H new ATOM 0 HD21 LEU A 16 1.850 -6.201 -15.939 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.949 -4.641 -16.790 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.443 -4.758 -15.084 1.00 25.00 H new ATOM 238 N GLU A 17 1.958 -1.061 -15.767 1.00 25.00 N ATOM 239 CA GLU A 17 3.097 -0.367 -16.340 1.00 25.00 C ATOM 240 C GLU A 17 3.834 0.429 -15.249 1.00 25.00 C ATOM 241 O GLU A 17 5.034 0.423 -15.261 1.00 25.00 O ATOM 242 CB GLU A 17 2.582 0.611 -17.401 1.00 25.00 C ATOM 243 CG GLU A 17 2.657 0.134 -18.862 1.00 25.00 C ATOM 244 CD GLU A 17 4.087 -0.057 -19.403 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.013 0.403 -18.756 1.00 25.00 O ATOM 246 OE2 GLU A 17 4.198 -0.708 -20.459 1.00 25.00 O ATOM 0 H GLU A 17 1.067 -0.775 -16.173 1.00 25.00 H new ATOM 0 HA GLU A 17 3.783 -1.091 -16.780 1.00 25.00 H new ATOM 0 HB2 GLU A 17 1.543 0.849 -17.172 1.00 25.00 H new ATOM 0 HB3 GLU A 17 3.148 1.539 -17.315 1.00 25.00 H new ATOM 0 HG2 GLU A 17 2.120 -0.811 -18.950 1.00 25.00 H new ATOM 0 HG3 GLU A 17 2.138 0.855 -19.493 1.00 25.00 H new ATOM 253 N ASN A 18 3.140 0.923 -14.226 1.00 25.00 N ATOM 254 CA ASN A 18 3.855 1.529 -13.059 1.00 25.00 C ATOM 255 C ASN A 18 4.821 0.599 -12.346 1.00 25.00 C ATOM 256 O ASN A 18 5.663 1.045 -11.582 1.00 25.00 O ATOM 257 CB ASN A 18 2.846 2.102 -12.061 1.00 25.00 C ATOM 258 CG ASN A 18 3.472 3.158 -11.126 1.00 25.00 C ATOM 259 OD1 ASN A 18 4.478 3.782 -11.404 1.00 25.00 O ATOM 260 ND2 ASN A 18 2.758 3.451 -10.047 1.00 25.00 N ATOM 0 H ASN A 18 2.122 0.927 -14.161 1.00 25.00 H new ATOM 0 HA ASN A 18 4.473 2.322 -13.481 1.00 25.00 H new ATOM 0 HB2 ASN A 18 2.016 2.551 -12.606 1.00 25.00 H new ATOM 0 HB3 ASN A 18 2.432 1.291 -11.462 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.050 4.212 -9.433 1.00 25.00 H new ATOM 0 HD22 ASN A 18 1.917 2.916 -9.831 1.00 25.00 H new ATOM 267 N TYR A 19 4.773 -0.722 -12.595 1.00 25.00 N ATOM 268 CA TYR A 19 5.803 -1.589 -12.010 1.00 25.00 C ATOM 269 C TYR A 19 7.128 -1.520 -12.828 1.00 25.00 C ATOM 270 O TYR A 19 8.194 -1.779 -12.273 1.00 25.00 O ATOM 271 CB TYR A 19 5.436 -3.082 -12.033 1.00 25.00 C ATOM 272 CG TYR A 19 4.425 -3.482 -11.034 1.00 25.00 C ATOM 273 CD1 TYR A 19 4.741 -3.611 -9.640 1.00 25.00 C ATOM 274 CD2 TYR A 19 3.120 -3.753 -11.429 1.00 25.00 C ATOM 275 CE1 TYR A 19 3.756 -3.983 -8.700 1.00 25.00 C ATOM 276 CE2 TYR A 19 2.086 -4.126 -10.466 1.00 25.00 C ATOM 277 CZ TYR A 19 2.435 -4.199 -9.120 1.00 25.00 C ATOM 278 OH TYR A 19 1.474 -4.476 -8.234 1.00 25.00 O ATOM 0 H TYR A 19 4.070 -1.191 -13.167 1.00 25.00 H new ATOM 0 HA TYR A 19 5.901 -1.223 -10.988 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.067 -3.337 -13.026 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.341 -3.668 -11.870 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.750 -3.420 -9.305 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.863 -3.686 -12.476 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.019 -4.101 -7.659 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.078 -4.339 -10.790 1.00 25.00 H new ATOM 0 HH TYR A 19 0.616 -4.136 -8.565 1.00 25.00 H new ATOM 288 N CYS A 20 7.117 -1.248 -14.144 1.00 25.00 N ATOM 289 CA CYS A 20 8.282 -1.315 -14.991 1.00 25.00 C ATOM 290 C CYS A 20 8.960 0.031 -14.985 1.00 25.00 C ATOM 291 O CYS A 20 8.336 1.056 -14.752 1.00 25.00 O ATOM 292 CB CYS A 20 7.897 -1.722 -16.409 1.00 25.00 C ATOM 293 SG CYS A 20 7.667 -3.530 -16.563 1.00 25.00 S ATOM 0 H CYS A 20 6.271 -0.971 -14.643 1.00 25.00 H new ATOM 0 HA CYS A 20 8.968 -2.071 -14.610 1.00 25.00 H new ATOM 0 HB2 CYS A 20 6.976 -1.214 -16.695 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.671 -1.394 -17.103 1.00 25.00 H new ATOM 298 N ASN A 21 10.251 -0.023 -15.262 1.00 25.00 N ATOM 299 CA ASN A 21 11.021 1.202 -15.245 1.00 25.00 C ATOM 300 C ASN A 21 10.572 1.996 -16.482 1.00 25.00 C ATOM 301 O ASN A 21 10.277 1.324 -17.492 1.00 25.00 O ATOM 302 CB ASN A 21 12.539 0.909 -15.331 1.00 25.00 C ATOM 303 CG ASN A 21 13.232 0.957 -14.016 1.00 25.00 C ATOM 304 OD1 ASN A 21 13.563 2.016 -13.463 1.00 25.00 O ATOM 305 ND2 ASN A 21 13.501 -0.207 -13.480 1.00 25.00 N ATOM 306 OXT ASN A 21 10.619 3.231 -16.470 1.00 25.00 O ATOM 0 H ASN A 21 10.771 -0.870 -15.493 1.00 25.00 H new ATOM 0 HA ASN A 21 10.855 1.753 -14.319 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.685 -0.076 -15.773 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.002 1.632 -16.003 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.993 -0.256 -12.588 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.218 -1.065 -13.954 1.00 25.00 H new ATOM 314 N PHE B 1 -2.846 -7.396 -23.146 1.00 25.00 N ATOM 315 CA PHE B 1 -3.118 -7.690 -21.732 1.00 25.00 C ATOM 316 C PHE B 1 -4.588 -7.980 -21.540 1.00 25.00 C ATOM 317 O PHE B 1 -5.418 -7.301 -22.099 1.00 25.00 O ATOM 318 CB PHE B 1 -2.734 -6.515 -20.845 1.00 25.00 C ATOM 319 CG PHE B 1 -3.023 -6.788 -19.387 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.320 -7.773 -18.683 1.00 25.00 C ATOM 321 CD2 PHE B 1 -4.010 -6.059 -18.717 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.595 -8.027 -17.313 1.00 25.00 C ATOM 323 CE2 PHE B 1 -4.308 -6.286 -17.376 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.614 -7.290 -16.648 1.00 25.00 C ATOM 0 H1 PHE B 1 -2.112 -6.663 -23.213 1.00 25.00 H new ATOM 0 H2 PHE B 1 -2.517 -8.260 -23.623 1.00 25.00 H new ATOM 0 H3 PHE B 1 -3.716 -7.057 -23.604 1.00 25.00 H new ATOM 0 HA PHE B 1 -2.522 -8.558 -21.452 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -1.673 -6.298 -20.970 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.280 -5.627 -21.163 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -1.558 -8.348 -19.189 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.557 -5.298 -19.255 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.032 -8.777 -16.778 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -5.070 -5.697 -16.887 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.855 -7.489 -15.614 1.00 25.00 H new ATOM 336 N VAL B 2 -4.927 -9.039 -20.792 1.00 25.00 N ATOM 337 CA VAL B 2 -6.352 -9.340 -20.493 1.00 25.00 C ATOM 338 C VAL B 2 -6.586 -8.894 -19.063 1.00 25.00 C ATOM 339 O VAL B 2 -5.773 -9.102 -18.196 1.00 25.00 O ATOM 340 CB VAL B 2 -6.605 -10.824 -20.648 1.00 25.00 C ATOM 341 CG1 VAL B 2 -8.034 -11.163 -20.292 1.00 25.00 C ATOM 342 CG2 VAL B 2 -6.292 -11.266 -22.138 1.00 25.00 C ATOM 0 H VAL B 2 -4.258 -9.694 -20.387 1.00 25.00 H new ATOM 0 HA VAL B 2 -7.030 -8.825 -21.174 1.00 25.00 H new ATOM 0 HB VAL B 2 -5.948 -11.364 -19.967 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -8.194 -12.235 -20.410 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -8.228 -10.879 -19.258 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.712 -10.620 -20.951 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -6.475 -12.335 -22.246 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -6.937 -10.716 -22.824 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.249 -11.051 -22.370 1.00 25.00 H new ATOM 352 N ASN B 3 -7.710 -8.233 -18.796 1.00 25.00 N ATOM 353 CA ASN B 3 -7.972 -7.734 -17.438 1.00 25.00 C ATOM 354 C ASN B 3 -8.147 -8.867 -16.399 1.00 25.00 C ATOM 355 O ASN B 3 -9.109 -9.625 -16.493 1.00 25.00 O ATOM 356 CB ASN B 3 -9.267 -6.945 -17.500 1.00 25.00 C ATOM 357 CG ASN B 3 -9.114 -5.576 -18.052 1.00 25.00 C ATOM 358 OD1 ASN B 3 -8.265 -5.288 -18.882 1.00 25.00 O ATOM 359 ND2 ASN B 3 -9.987 -4.732 -17.631 1.00 25.00 N ATOM 0 H ASN B 3 -8.440 -8.031 -19.479 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.118 -7.136 -17.121 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.986 -7.493 -18.109 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -9.687 -6.876 -16.496 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -9.989 -3.778 -17.991 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -10.678 -5.016 -16.937 1.00 25.00 H new ATOM 366 N GLN B 4 -7.261 -8.996 -15.445 1.00 25.00 N ATOM 367 CA GLN B 4 -7.329 -10.128 -14.522 1.00 25.00 C ATOM 368 C GLN B 4 -6.651 -9.785 -13.210 1.00 25.00 C ATOM 369 O GLN B 4 -5.883 -8.833 -13.148 1.00 25.00 O ATOM 370 CB GLN B 4 -6.677 -11.361 -15.170 1.00 25.00 C ATOM 371 CG GLN B 4 -5.174 -11.253 -15.404 1.00 25.00 C ATOM 372 CD GLN B 4 -4.655 -12.419 -16.213 1.00 25.00 C ATOM 373 OE1 GLN B 4 -5.150 -12.706 -17.263 1.00 25.00 O ATOM 374 NE2 GLN B 4 -3.598 -13.080 -15.727 1.00 25.00 N ATOM 0 H GLN B 4 -6.491 -8.349 -15.278 1.00 25.00 H new ATOM 0 HA GLN B 4 -8.374 -10.354 -14.309 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -6.869 -12.228 -14.538 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -7.165 -11.550 -16.126 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -4.951 -10.321 -15.923 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -4.657 -11.215 -14.445 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -3.198 -12.812 -14.828 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -3.192 -13.852 -16.256 1.00 25.00 H new ATOM 383 N HIS B 5 -6.965 -10.534 -12.139 1.00 25.00 N ATOM 384 CA HIS B 5 -6.327 -10.271 -10.866 1.00 25.00 C ATOM 385 C HIS B 5 -4.922 -10.726 -10.963 1.00 25.00 C ATOM 386 O HIS B 5 -4.635 -11.714 -11.645 1.00 25.00 O ATOM 387 CB HIS B 5 -6.975 -11.019 -9.699 1.00 25.00 C ATOM 388 CG HIS B 5 -8.307 -10.478 -9.289 1.00 25.00 C ATOM 389 ND1 HIS B 5 -9.329 -10.235 -10.175 1.00 25.00 N ATOM 390 CD2 HIS B 5 -8.803 -10.155 -8.048 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.344 -9.772 -9.467 1.00 25.00 C ATOM 392 NE2 HIS B 5 -10.091 -9.699 -8.178 1.00 25.00 N ATOM 0 H HIS B 5 -7.638 -11.301 -12.140 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.420 -9.203 -10.667 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -7.090 -12.068 -9.973 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -6.302 -10.985 -8.842 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -8.264 -10.246 -7.117 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.288 -9.482 -9.903 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -10.714 -9.375 -7.439 1.00 25.00 H new ATOM 400 N LEU B 6 -4.020 -10.004 -10.350 1.00 25.00 N ATOM 401 CA LEU B 6 -2.597 -10.364 -10.495 1.00 25.00 C ATOM 402 C LEU B 6 -1.919 -10.822 -9.223 1.00 25.00 C ATOM 403 O LEU B 6 -1.099 -10.085 -8.678 1.00 25.00 O ATOM 404 CB LEU B 6 -1.765 -9.196 -11.047 1.00 25.00 C ATOM 405 CG LEU B 6 -2.168 -8.710 -12.444 1.00 25.00 C ATOM 406 CD1 LEU B 6 -1.121 -7.684 -12.905 1.00 25.00 C ATOM 407 CD2 LEU B 6 -2.248 -9.828 -13.453 1.00 25.00 C ATOM 0 H LEU B 6 -4.213 -9.192 -9.764 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.627 -11.204 -11.189 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -1.839 -8.359 -10.353 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -0.718 -9.497 -11.073 1.00 25.00 H new ATOM 0 HG LEU B 6 -3.165 -8.273 -12.379 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -1.382 -7.319 -13.899 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -1.099 -6.848 -12.206 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -0.139 -8.156 -12.938 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -2.537 -9.423 -14.423 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -1.275 -10.312 -13.538 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -2.989 -10.558 -13.129 1.00 25.00 H new ATOM 419 N CYS B 7 -2.182 -12.034 -8.777 1.00 25.00 N ATOM 420 CA CYS B 7 -1.448 -12.566 -7.642 1.00 25.00 C ATOM 421 C CYS B 7 -0.823 -13.895 -8.053 1.00 25.00 C ATOM 422 O CYS B 7 -1.263 -14.541 -8.993 1.00 25.00 O ATOM 423 CB CYS B 7 -2.349 -12.799 -6.380 1.00 25.00 C ATOM 424 SG CYS B 7 -1.808 -11.950 -4.815 1.00 25.00 S ATOM 0 H CYS B 7 -2.884 -12.660 -9.172 1.00 25.00 H new ATOM 0 HA CYS B 7 -0.693 -11.830 -7.365 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -3.361 -12.470 -6.616 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -2.399 -13.871 -6.188 1.00 25.00 H new ATOM 429 N GLY B 8 0.262 -14.290 -7.381 1.00 25.00 N ATOM 430 CA GLY B 8 0.973 -15.500 -7.773 1.00 25.00 C ATOM 431 C GLY B 8 1.673 -15.302 -9.078 1.00 25.00 C ATOM 432 O GLY B 8 2.111 -14.206 -9.395 1.00 25.00 O ATOM 0 H GLY B 8 0.658 -13.798 -6.580 1.00 25.00 H new ATOM 0 HA2 GLY B 8 1.697 -15.768 -7.003 1.00 25.00 H new ATOM 0 HA3 GLY B 8 0.271 -16.330 -7.853 1.00 25.00 H new ATOM 436 N SER B 9 1.773 -16.371 -9.833 1.00 25.00 N ATOM 437 CA SER B 9 2.419 -16.320 -11.133 1.00 25.00 C ATOM 438 C SER B 9 1.686 -15.418 -12.116 1.00 25.00 C ATOM 439 O SER B 9 2.284 -15.010 -13.091 1.00 25.00 O ATOM 440 CB SER B 9 2.569 -17.698 -11.739 1.00 25.00 C ATOM 441 OG SER B 9 3.252 -18.560 -10.835 1.00 25.00 O ATOM 0 H SER B 9 1.416 -17.290 -9.573 1.00 25.00 H new ATOM 0 HA SER B 9 3.407 -15.898 -10.952 1.00 25.00 H new ATOM 0 HB2 SER B 9 1.587 -18.109 -11.974 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.120 -17.633 -12.677 1.00 25.00 H new ATOM 0 HG SER B 9 3.342 -19.450 -11.236 1.00 25.00 H new ATOM 447 N HIS B 10 0.477 -15.040 -11.829 1.00 25.00 N ATOM 448 CA HIS B 10 -0.260 -14.140 -12.733 1.00 25.00 C ATOM 449 C HIS B 10 0.426 -12.812 -12.833 1.00 25.00 C ATOM 450 O HIS B 10 0.346 -12.140 -13.853 1.00 25.00 O ATOM 451 CB HIS B 10 -1.719 -13.969 -12.332 1.00 25.00 C ATOM 452 CG HIS B 10 -2.481 -15.254 -12.260 1.00 25.00 C ATOM 453 ND1 HIS B 10 -2.693 -15.997 -11.112 1.00 25.00 N ATOM 454 CD2 HIS B 10 -3.087 -15.962 -13.243 1.00 25.00 C ATOM 455 CE1 HIS B 10 -3.369 -17.084 -11.462 1.00 25.00 C ATOM 456 NE2 HIS B 10 -3.666 -17.104 -12.732 1.00 25.00 N ATOM 0 H HIS B 10 -0.034 -15.323 -10.993 1.00 25.00 H new ATOM 0 HA HIS B 10 -0.260 -14.611 -13.716 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -1.764 -13.476 -11.361 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -2.207 -13.308 -13.048 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -2.386 -15.754 -10.170 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.113 -15.672 -14.283 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -3.643 -17.867 -10.771 1.00 25.00 H new ATOM 464 N LEU B 11 1.100 -12.384 -11.775 1.00 25.00 N ATOM 465 CA LEU B 11 1.839 -11.107 -11.849 1.00 25.00 C ATOM 466 C LEU B 11 3.009 -11.243 -12.816 1.00 25.00 C ATOM 467 O LEU B 11 3.177 -10.372 -13.681 1.00 25.00 O ATOM 468 CB LEU B 11 2.361 -10.709 -10.454 1.00 25.00 C ATOM 469 CG LEU B 11 3.065 -9.296 -10.380 1.00 25.00 C ATOM 470 CD1 LEU B 11 2.147 -8.122 -10.630 1.00 25.00 C ATOM 471 CD2 LEU B 11 3.701 -9.142 -8.956 1.00 25.00 C ATOM 0 H LEU B 11 1.158 -12.872 -10.881 1.00 25.00 H new ATOM 0 HA LEU B 11 1.163 -10.331 -12.207 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.525 -10.718 -9.754 1.00 25.00 H new ATOM 0 HB3 LEU B 11 3.067 -11.468 -10.117 1.00 25.00 H new ATOM 0 HG LEU B 11 3.807 -9.274 -11.178 1.00 25.00 H new ATOM 0 HD11 LEU B 11 2.715 -7.194 -10.559 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.712 -8.206 -11.626 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.351 -8.117 -9.885 1.00 25.00 H new ATOM 0 HD21 LEU B 11 4.194 -8.173 -8.880 1.00 25.00 H new ATOM 0 HD22 LEU B 11 2.920 -9.212 -8.199 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.432 -9.934 -8.797 1.00 25.00 H new ATOM 483 N VAL B 12 3.744 -12.355 -12.740 1.00 25.00 N ATOM 484 CA VAL B 12 4.836 -12.643 -13.685 1.00 25.00 C ATOM 485 C VAL B 12 4.269 -12.737 -15.111 1.00 25.00 C ATOM 486 O VAL B 12 4.808 -12.107 -16.048 1.00 25.00 O ATOM 487 CB VAL B 12 5.580 -13.954 -13.221 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.668 -14.347 -14.256 1.00 25.00 C ATOM 489 CG2 VAL B 12 6.257 -13.753 -11.876 1.00 25.00 C ATOM 0 H VAL B 12 3.605 -13.076 -12.032 1.00 25.00 H new ATOM 0 HA VAL B 12 5.572 -11.839 -13.695 1.00 25.00 H new ATOM 0 HB VAL B 12 4.831 -14.742 -13.137 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.175 -15.253 -13.925 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.201 -14.526 -15.225 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.393 -13.538 -14.346 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.762 -14.673 -11.582 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.987 -12.947 -11.953 1.00 25.00 H new ATOM 0 HG23 VAL B 12 5.509 -13.494 -11.127 1.00 25.00 H new ATOM 499 N GLU B 13 3.154 -13.436 -15.295 1.00 25.00 N ATOM 500 CA GLU B 13 2.603 -13.550 -16.623 1.00 25.00 C ATOM 501 C GLU B 13 2.204 -12.145 -17.194 1.00 25.00 C ATOM 502 O GLU B 13 2.417 -11.818 -18.403 1.00 25.00 O ATOM 503 CB GLU B 13 1.354 -14.426 -16.620 1.00 25.00 C ATOM 504 CG GLU B 13 0.723 -14.494 -17.987 1.00 25.00 C ATOM 505 CD GLU B 13 -0.457 -15.423 -18.013 1.00 25.00 C ATOM 506 OE1 GLU B 13 -1.472 -15.048 -17.360 1.00 25.00 O ATOM 507 OE2 GLU B 13 -0.403 -16.513 -18.642 1.00 25.00 O ATOM 0 H GLU B 13 2.634 -13.916 -14.561 1.00 25.00 H new ATOM 0 HA GLU B 13 3.376 -13.998 -17.248 1.00 25.00 H new ATOM 0 HB2 GLU B 13 1.614 -15.431 -16.288 1.00 25.00 H new ATOM 0 HB3 GLU B 13 0.633 -14.031 -15.905 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.406 -13.496 -18.291 1.00 25.00 H new ATOM 0 HG3 GLU B 13 1.464 -14.828 -18.713 1.00 25.00 H new ATOM 514 N ALA B 14 1.643 -11.295 -16.347 1.00 25.00 N ATOM 515 CA ALA B 14 1.290 -9.916 -16.788 1.00 25.00 C ATOM 516 C ALA B 14 2.533 -9.051 -17.174 1.00 25.00 C ATOM 517 O ALA B 14 2.566 -8.411 -18.189 1.00 25.00 O ATOM 518 CB ALA B 14 0.495 -9.192 -15.744 1.00 25.00 C ATOM 0 H ALA B 14 1.420 -11.508 -15.375 1.00 25.00 H new ATOM 0 HA ALA B 14 0.686 -10.050 -17.685 1.00 25.00 H new ATOM 0 HB1 ALA B 14 0.255 -8.190 -16.099 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.428 -9.737 -15.546 1.00 25.00 H new ATOM 0 HB3 ALA B 14 1.079 -9.121 -14.826 1.00 25.00 H new ATOM 524 N LEU B 15 3.560 -9.046 -16.318 1.00 25.00 N ATOM 525 CA LEU B 15 4.784 -8.329 -16.555 1.00 25.00 C ATOM 526 C LEU B 15 5.477 -8.815 -17.826 1.00 25.00 C ATOM 527 O LEU B 15 5.921 -7.995 -18.671 1.00 25.00 O ATOM 528 CB LEU B 15 5.726 -8.499 -15.333 1.00 25.00 C ATOM 529 CG LEU B 15 5.672 -7.441 -14.200 1.00 25.00 C ATOM 530 CD1 LEU B 15 6.234 -6.064 -14.721 1.00 25.00 C ATOM 531 CD2 LEU B 15 4.289 -7.220 -13.653 1.00 25.00 C ATOM 0 H LEU B 15 3.549 -9.552 -15.433 1.00 25.00 H new ATOM 0 HA LEU B 15 4.545 -7.274 -16.691 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.518 -9.472 -14.887 1.00 25.00 H new ATOM 0 HB3 LEU B 15 6.750 -8.532 -15.706 1.00 25.00 H new ATOM 0 HG LEU B 15 6.286 -7.835 -13.390 1.00 25.00 H new ATOM 0 HD11 LEU B 15 6.192 -5.327 -13.919 1.00 25.00 H new ATOM 0 HD12 LEU B 15 7.267 -6.191 -15.043 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.632 -5.720 -15.562 1.00 25.00 H new ATOM 0 HD21 LEU B 15 4.325 -6.468 -12.865 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.632 -6.876 -14.452 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.905 -8.155 -13.245 1.00 25.00 H new ATOM 543 N TYR B 16 5.483 -10.110 -18.025 1.00 25.00 N ATOM 544 CA TYR B 16 5.985 -10.685 -19.254 1.00 25.00 C ATOM 545 C TYR B 16 5.242 -10.110 -20.450 1.00 25.00 C ATOM 546 O TYR B 16 5.857 -9.695 -21.405 1.00 25.00 O ATOM 547 CB TYR B 16 5.882 -12.193 -19.190 1.00 25.00 C ATOM 548 CG TYR B 16 6.542 -12.909 -20.362 1.00 25.00 C ATOM 549 CD1 TYR B 16 7.952 -13.034 -20.464 1.00 25.00 C ATOM 550 CD2 TYR B 16 5.736 -13.462 -21.410 1.00 25.00 C ATOM 551 CE1 TYR B 16 8.512 -13.723 -21.565 1.00 25.00 C ATOM 552 CE2 TYR B 16 6.316 -14.133 -22.492 1.00 25.00 C ATOM 553 CZ TYR B 16 7.699 -14.263 -22.561 1.00 25.00 C ATOM 554 OH TYR B 16 8.256 -14.988 -23.595 1.00 25.00 O ATOM 0 H TYR B 16 5.144 -10.793 -17.347 1.00 25.00 H new ATOM 0 HA TYR B 16 7.037 -10.427 -19.377 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.338 -12.539 -18.262 1.00 25.00 H new ATOM 0 HB3 TYR B 16 4.829 -12.474 -19.152 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.592 -12.606 -19.707 1.00 25.00 H new ATOM 0 HD2 TYR B 16 4.662 -13.359 -21.364 1.00 25.00 H new ATOM 0 HE1 TYR B 16 9.584 -13.832 -21.635 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.693 -14.548 -23.270 1.00 25.00 H new ATOM 0 HH TYR B 16 7.548 -15.292 -24.200 1.00 25.00 H new ATOM 564 N LEU B 17 3.923 -10.091 -20.400 1.00 25.00 N ATOM 565 CA LEU B 17 3.157 -9.671 -21.551 1.00 25.00 C ATOM 566 C LEU B 17 3.243 -8.163 -21.863 1.00 25.00 C ATOM 567 O LEU B 17 3.362 -7.748 -23.033 1.00 25.00 O ATOM 568 CB LEU B 17 1.690 -10.118 -21.326 1.00 25.00 C ATOM 569 CG LEU B 17 1.460 -11.627 -21.572 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.023 -12.035 -21.109 1.00 25.00 C ATOM 571 CD2 LEU B 17 1.609 -12.017 -23.051 1.00 25.00 C ATOM 0 H LEU B 17 3.369 -10.358 -19.586 1.00 25.00 H new ATOM 0 HA LEU B 17 3.587 -10.146 -22.433 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.397 -9.876 -20.304 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.039 -9.547 -21.988 1.00 25.00 H new ATOM 0 HG LEU B 17 2.224 -12.150 -20.997 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.128 -13.100 -21.287 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.090 -11.825 -20.045 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.716 -11.465 -21.672 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.437 -13.087 -23.164 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.881 -11.467 -23.647 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.615 -11.773 -23.392 1.00 25.00 H new ATOM 583 N VAL B 18 3.146 -7.355 -20.825 1.00 25.00 N ATOM 584 CA VAL B 18 3.092 -5.907 -20.954 1.00 25.00 C ATOM 585 C VAL B 18 4.448 -5.260 -21.241 1.00 25.00 C ATOM 586 O VAL B 18 4.574 -4.498 -22.195 1.00 25.00 O ATOM 587 CB VAL B 18 2.417 -5.234 -19.722 1.00 25.00 C ATOM 588 CG1 VAL B 18 2.359 -3.705 -19.953 1.00 25.00 C ATOM 589 CG2 VAL B 18 0.929 -5.757 -19.571 1.00 25.00 C ATOM 0 H VAL B 18 3.102 -7.685 -19.861 1.00 25.00 H new ATOM 0 HA VAL B 18 2.470 -5.729 -21.831 1.00 25.00 H new ATOM 0 HB VAL B 18 2.992 -5.473 -18.828 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.888 -3.225 -19.095 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.370 -3.317 -20.076 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.778 -3.494 -20.851 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.462 -5.283 -18.708 1.00 25.00 H new ATOM 0 HG22 VAL B 18 0.364 -5.511 -20.470 1.00 25.00 H new ATOM 0 HG23 VAL B 18 0.936 -6.838 -19.431 1.00 25.00 H new ATOM 599 N CYS B 19 5.481 -5.644 -20.475 1.00 25.00 N ATOM 600 CA CYS B 19 6.826 -5.104 -20.660 1.00 25.00 C ATOM 601 C CYS B 19 7.767 -5.911 -21.578 1.00 25.00 C ATOM 602 O CYS B 19 8.795 -5.416 -21.997 1.00 25.00 O ATOM 603 CB CYS B 19 7.521 -4.894 -19.307 1.00 25.00 C ATOM 604 SG CYS B 19 6.603 -3.747 -18.251 1.00 25.00 S ATOM 0 H CYS B 19 5.405 -6.328 -19.722 1.00 25.00 H new ATOM 0 HA CYS B 19 6.649 -4.160 -21.175 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.624 -5.853 -18.799 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.528 -4.510 -19.471 1.00 25.00 H new ATOM 609 N GLY B 20 7.442 -7.165 -21.851 1.00 25.00 N ATOM 610 CA GLY B 20 8.218 -7.952 -22.822 1.00 25.00 C ATOM 611 C GLY B 20 9.656 -8.233 -22.438 1.00 25.00 C ATOM 612 O GLY B 20 10.534 -8.221 -23.308 1.00 25.00 O ATOM 0 H GLY B 20 6.659 -7.662 -21.426 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.710 -8.904 -22.979 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.212 -7.426 -23.777 1.00 25.00 H new ATOM 616 N GLU B 21 9.885 -8.345 -21.140 1.00 25.00 N ATOM 617 CA GLU B 21 11.200 -8.420 -20.440 1.00 25.00 C ATOM 618 C GLU B 21 11.954 -7.086 -20.376 1.00 25.00 C ATOM 619 O GLU B 21 13.014 -6.951 -19.750 1.00 25.00 O ATOM 620 CB GLU B 21 12.038 -9.584 -21.007 1.00 25.00 C ATOM 621 CG GLU B 21 13.002 -10.210 -20.020 1.00 25.00 C ATOM 622 CD GLU B 21 13.901 -11.271 -20.679 1.00 25.00 C ATOM 623 OE1 GLU B 21 14.546 -10.960 -21.673 1.00 25.00 O ATOM 624 OE2 GLU B 21 13.920 -12.445 -20.189 1.00 25.00 O ATOM 0 H GLU B 21 9.110 -8.391 -20.478 1.00 25.00 H new ATOM 0 HA GLU B 21 10.998 -8.638 -19.391 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.361 -10.356 -21.373 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.603 -9.222 -21.866 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.625 -9.431 -19.579 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.440 -10.667 -19.206 1.00 25.00 H new ATOM 631 N ARG B 22 11.390 -6.045 -21.024 1.00 25.00 N ATOM 632 CA ARG B 22 12.066 -4.767 -21.074 1.00 25.00 C ATOM 633 C ARG B 22 11.820 -3.952 -19.801 1.00 25.00 C ATOM 634 O ARG B 22 11.327 -2.834 -19.878 1.00 25.00 O ATOM 635 CB ARG B 22 11.607 -3.970 -22.308 1.00 25.00 C ATOM 636 CG ARG B 22 11.834 -4.704 -23.603 1.00 25.00 C ATOM 637 CD ARG B 22 11.220 -3.985 -24.754 1.00 25.00 C ATOM 638 NE ARG B 22 11.462 -4.752 -25.996 1.00 25.00 N ATOM 639 CZ ARG B 22 11.112 -4.369 -27.224 1.00 25.00 C ATOM 640 NH1 ARG B 22 10.578 -3.196 -27.453 1.00 25.00 N ATOM 641 NH2 ARG B 22 11.253 -5.202 -28.238 1.00 25.00 N ATOM 0 H ARG B 22 10.490 -6.078 -21.503 1.00 25.00 H new ATOM 0 HA ARG B 22 13.136 -4.960 -21.148 1.00 25.00 H new ATOM 0 HB2 ARG B 22 10.546 -3.738 -22.210 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.139 -3.019 -22.338 1.00 25.00 H new ATOM 0 HG2 ARG B 22 12.904 -4.819 -23.774 1.00 25.00 H new ATOM 0 HG3 ARG B 22 11.413 -5.707 -23.533 1.00 25.00 H new ATOM 0 HD2 ARG B 22 10.149 -3.863 -24.592 1.00 25.00 H new ATOM 0 HD3 ARG B 22 11.645 -2.985 -24.842 1.00 25.00 H new ATOM 0 HE ARG B 22 11.937 -5.650 -25.905 1.00 25.00 H new ATOM 0 HH11 ARG B 22 10.420 -2.548 -26.681 1.00 25.00 H new ATOM 0 HH12 ARG B 22 10.320 -2.930 -28.403 1.00 25.00 H new ATOM 0 HH21 ARG B 22 11.629 -6.137 -28.081 1.00 25.00 H new ATOM 0 HH22 ARG B 22 10.986 -4.911 -29.178 1.00 25.00 H new ATOM 655 N GLY B 23 12.188 -4.498 -18.652 1.00 25.00 N ATOM 656 CA GLY B 23 11.974 -3.763 -17.410 1.00 25.00 C ATOM 657 C GLY B 23 12.097 -4.591 -16.151 1.00 25.00 C ATOM 658 O GLY B 23 12.983 -4.427 -15.332 1.00 25.00 O ATOM 0 H GLY B 23 12.622 -5.416 -18.550 1.00 25.00 H new ATOM 0 HA2 GLY B 23 12.692 -2.945 -17.361 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.981 -3.314 -17.437 1.00 25.00 H new ATOM 662 N PHE B 24 11.213 -5.560 -16.011 1.00 25.00 N ATOM 663 CA PHE B 24 11.242 -6.497 -14.889 1.00 25.00 C ATOM 664 C PHE B 24 12.238 -7.631 -15.116 1.00 25.00 C ATOM 665 O PHE B 24 12.615 -7.921 -16.210 1.00 25.00 O ATOM 666 CB PHE B 24 9.832 -7.080 -14.637 1.00 25.00 C ATOM 667 CG PHE B 24 9.504 -8.266 -15.497 1.00 25.00 C ATOM 668 CD1 PHE B 24 9.216 -8.116 -16.856 1.00 25.00 C ATOM 669 CD2 PHE B 24 9.556 -9.560 -14.952 1.00 25.00 C ATOM 670 CE1 PHE B 24 8.906 -9.231 -17.676 1.00 25.00 C ATOM 671 CE2 PHE B 24 9.245 -10.698 -15.769 1.00 25.00 C ATOM 672 CZ PHE B 24 8.920 -10.516 -17.128 1.00 25.00 C ATOM 0 H PHE B 24 10.451 -5.725 -16.669 1.00 25.00 H new ATOM 0 HA PHE B 24 11.567 -5.939 -14.011 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.751 -7.369 -13.589 1.00 25.00 H new ATOM 0 HB3 PHE B 24 9.090 -6.300 -14.811 1.00 25.00 H new ATOM 0 HD1 PHE B 24 9.230 -7.128 -17.292 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.830 -9.698 -13.917 1.00 25.00 H new ATOM 0 HE1 PHE B 24 8.661 -9.087 -18.718 1.00 25.00 H new ATOM 0 HE2 PHE B 24 9.260 -11.691 -15.344 1.00 25.00 H new ATOM 0 HZ PHE B 24 8.682 -11.369 -17.746 1.00 25.00 H new ATOM 682 N PHE B 25 12.607 -8.285 -14.019 1.00 25.00 N ATOM 683 CA PHE B 25 13.626 -9.337 -14.062 1.00 25.00 C ATOM 684 C PHE B 25 13.227 -10.406 -13.076 1.00 25.00 C ATOM 685 O PHE B 25 13.328 -10.243 -11.867 1.00 25.00 O ATOM 686 CB PHE B 25 15.009 -8.830 -13.648 1.00 25.00 C ATOM 687 CG PHE B 25 16.076 -9.114 -14.641 1.00 25.00 C ATOM 688 CD1 PHE B 25 16.209 -8.331 -15.785 1.00 25.00 C ATOM 689 CD2 PHE B 25 16.979 -10.198 -14.447 1.00 25.00 C ATOM 690 CE1 PHE B 25 17.152 -8.653 -16.800 1.00 25.00 C ATOM 691 CE2 PHE B 25 17.949 -10.520 -15.443 1.00 25.00 C ATOM 692 CZ PHE B 25 18.028 -9.770 -16.645 1.00 25.00 C ATOM 0 H PHE B 25 12.220 -8.109 -13.092 1.00 25.00 H new ATOM 0 HA PHE B 25 13.686 -9.703 -15.087 1.00 25.00 H new ATOM 0 HB2 PHE B 25 14.956 -7.754 -13.484 1.00 25.00 H new ATOM 0 HB3 PHE B 25 15.282 -9.285 -12.696 1.00 25.00 H new ATOM 0 HD1 PHE B 25 15.582 -7.460 -15.904 1.00 25.00 H new ATOM 0 HD2 PHE B 25 16.929 -10.781 -13.539 1.00 25.00 H new ATOM 0 HE1 PHE B 25 17.206 -8.049 -17.694 1.00 25.00 H new ATOM 0 HE2 PHE B 25 18.630 -11.343 -15.280 1.00 25.00 H new ATOM 0 HZ PHE B 25 18.731 -10.036 -17.421 1.00 25.00 H new