USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 THR OG1 : rot -65:sc= 1.21 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.526 K(o=0.53,f=-0.061) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0986 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 18 ASN : amide:sc= 0.947 K(o=0.95,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= -0.339 X(o=-0.34,f=-0.27) USER MOD Single : B 5 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.18) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.000591 X(o=-0.00059,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.341 2.915 -5.503 1.00 0.00 N ATOM 11 CA ILE A 2 -3.080 2.174 -5.728 1.00 0.00 C ATOM 12 C ILE A 2 -2.323 2.687 -6.958 1.00 0.00 C ATOM 13 O ILE A 2 -1.098 2.677 -6.981 1.00 0.00 O ATOM 14 CB ILE A 2 -3.361 0.663 -5.806 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.081 -0.152 -6.102 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.433 0.405 -6.864 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.211 -1.669 -5.930 1.00 0.00 C ATOM 0 HA ILE A 2 -2.423 2.352 -4.876 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.722 0.329 -4.833 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.768 0.055 -7.125 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.285 0.204 -5.447 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.636 -0.664 -6.923 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.347 0.933 -6.592 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.082 0.762 -7.832 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.258 -2.144 -6.162 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.489 -1.896 -4.901 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.979 -2.047 -6.605 1.00 0.00 H new ATOM 29 N VAL A 3 -3.043 3.206 -7.950 1.00 0.00 N ATOM 30 CA VAL A 3 -2.539 3.988 -9.075 1.00 0.00 C ATOM 31 C VAL A 3 -1.496 5.006 -8.653 1.00 0.00 C ATOM 32 O VAL A 3 -0.531 5.188 -9.381 1.00 0.00 O ATOM 33 CB VAL A 3 -3.716 4.734 -9.720 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.306 5.433 -11.024 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.898 3.817 -10.064 1.00 0.00 C ATOM 0 H VAL A 3 -4.055 3.084 -7.992 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.067 3.297 -9.774 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.020 5.459 -8.965 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.168 5.948 -11.447 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.517 6.156 -10.817 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.942 4.692 -11.735 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.696 4.406 -10.516 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.571 3.050 -10.766 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.268 3.343 -9.155 1.00 0.00 H new ATOM 45 N GLU A 4 -1.620 5.630 -7.481 1.00 0.00 N ATOM 46 CA GLU A 4 -0.596 6.587 -7.053 1.00 0.00 C ATOM 47 C GLU A 4 0.753 5.885 -6.782 1.00 0.00 C ATOM 48 O GLU A 4 1.794 6.315 -7.283 1.00 0.00 O ATOM 49 CB GLU A 4 -1.091 7.390 -5.842 1.00 0.00 C ATOM 50 CG GLU A 4 -0.132 8.533 -5.479 1.00 0.00 C ATOM 51 CD GLU A 4 -0.721 9.414 -4.365 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.395 9.202 -3.171 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.515 10.333 -4.683 1.00 0.00 O ATOM 0 H GLU A 4 -2.393 5.498 -6.828 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.417 7.292 -7.865 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.078 7.799 -6.057 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.202 6.724 -4.986 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.824 8.121 -5.155 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.066 9.141 -6.362 1.00 0.00 H new ATOM 60 N GLN A 5 0.728 4.742 -6.083 1.00 0.00 N ATOM 61 CA GLN A 5 1.875 3.874 -5.822 1.00 0.00 C ATOM 62 C GLN A 5 2.462 3.307 -7.111 1.00 0.00 C ATOM 63 O GLN A 5 3.670 3.344 -7.334 1.00 0.00 O ATOM 64 CB GLN A 5 1.384 2.720 -4.926 1.00 0.00 C ATOM 65 CG GLN A 5 2.472 1.803 -4.360 1.00 0.00 C ATOM 66 CD GLN A 5 3.606 2.545 -3.662 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.458 3.112 -2.587 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.769 2.576 -4.264 1.00 0.00 N ATOM 0 H GLN A 5 -0.132 4.385 -5.667 1.00 0.00 H new ATOM 0 HA GLN A 5 2.662 4.451 -5.337 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.825 3.145 -4.093 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.686 2.111 -5.501 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.017 1.109 -3.654 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.888 1.205 -5.171 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.892 2.104 -5.160 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.551 3.072 -3.837 1.00 0.00 H new ATOM 77 N CYS A 6 1.586 2.783 -7.965 1.00 0.00 N ATOM 78 CA CYS A 6 1.975 2.098 -9.189 1.00 0.00 C ATOM 79 C CYS A 6 2.472 3.038 -10.291 1.00 0.00 C ATOM 80 O CYS A 6 3.520 2.782 -10.878 1.00 0.00 O ATOM 81 CB CYS A 6 0.812 1.250 -9.705 1.00 0.00 C ATOM 82 SG CYS A 6 0.570 -0.316 -8.865 1.00 0.00 S ATOM 0 H CYS A 6 0.577 2.824 -7.823 1.00 0.00 H new ATOM 0 HA CYS A 6 2.820 1.461 -8.929 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.105 1.833 -9.622 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.970 1.054 -10.765 1.00 0.00 H new ATOM 87 N CYS A 7 1.737 4.108 -10.597 1.00 0.00 N ATOM 88 CA CYS A 7 2.003 4.947 -11.768 1.00 0.00 C ATOM 89 C CYS A 7 3.108 5.984 -11.482 1.00 0.00 C ATOM 90 O CYS A 7 3.953 6.229 -12.345 1.00 0.00 O ATOM 91 CB CYS A 7 0.685 5.615 -12.199 1.00 0.00 C ATOM 92 SG CYS A 7 0.774 6.787 -13.575 1.00 0.00 S ATOM 0 H CYS A 7 0.940 4.418 -10.041 1.00 0.00 H new ATOM 0 HA CYS A 7 2.375 4.329 -12.585 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.022 4.830 -12.467 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.270 6.136 -11.336 1.00 0.00 H new ATOM 97 N THR A 8 3.132 6.577 -10.276 1.00 0.00 N ATOM 98 CA THR A 8 4.137 7.598 -9.895 1.00 0.00 C ATOM 99 C THR A 8 5.402 6.996 -9.288 1.00 0.00 C ATOM 100 O THR A 8 6.490 7.543 -9.487 1.00 0.00 O ATOM 101 CB THR A 8 3.592 8.688 -8.954 1.00 0.00 C ATOM 102 OG1 THR A 8 3.563 8.292 -7.598 1.00 0.00 O ATOM 103 CG2 THR A 8 2.198 9.170 -9.334 1.00 0.00 C ATOM 0 H THR A 8 2.461 6.367 -9.537 1.00 0.00 H new ATOM 0 HA THR A 8 4.393 8.071 -10.843 1.00 0.00 H new ATOM 0 HB THR A 8 4.301 9.507 -9.075 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.925 7.557 -7.485 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.874 9.937 -8.631 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.219 9.587 -10.341 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.502 8.332 -9.303 1.00 0.00 H new ATOM 111 N SER A 9 5.269 5.872 -8.570 1.00 0.00 N ATOM 112 CA SER A 9 6.391 5.115 -7.998 1.00 0.00 C ATOM 113 C SER A 9 6.471 3.729 -8.657 1.00 0.00 C ATOM 114 O SER A 9 6.482 3.656 -9.886 1.00 0.00 O ATOM 115 CB SER A 9 6.341 5.104 -6.461 1.00 0.00 C ATOM 116 OG SER A 9 6.269 6.417 -5.929 1.00 0.00 O ATOM 0 H SER A 9 4.360 5.455 -8.367 1.00 0.00 H new ATOM 0 HA SER A 9 7.333 5.614 -8.228 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.477 4.529 -6.129 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.227 4.602 -6.072 1.00 0.00 H new ATOM 0 HG SER A 9 6.237 6.372 -4.951 1.00 0.00 H new ATOM 122 N ILE A 10 6.555 2.648 -7.881 1.00 0.00 N ATOM 123 CA ILE A 10 6.631 1.259 -8.360 1.00 0.00 C ATOM 124 C ILE A 10 5.740 0.329 -7.519 1.00 0.00 C ATOM 125 O ILE A 10 5.449 0.636 -6.361 1.00 0.00 O ATOM 126 CB ILE A 10 8.103 0.773 -8.379 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.774 0.979 -6.998 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.908 1.464 -9.498 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.189 0.414 -6.879 1.00 0.00 C ATOM 0 H ILE A 10 6.573 2.713 -6.863 1.00 0.00 H new ATOM 0 HA ILE A 10 6.253 1.228 -9.382 1.00 0.00 H new ATOM 0 HB ILE A 10 8.096 -0.296 -8.592 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.806 2.047 -6.781 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.149 0.517 -6.234 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.936 1.101 -9.484 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.456 1.238 -10.464 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.902 2.542 -9.338 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.575 0.607 -5.878 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.168 -0.661 -7.059 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.835 0.893 -7.615 1.00 0.00 H new ATOM 141 N CYS A 11 5.311 -0.802 -8.092 1.00 0.00 N ATOM 142 CA CYS A 11 4.450 -1.805 -7.443 1.00 0.00 C ATOM 143 C CYS A 11 4.578 -3.225 -8.052 1.00 0.00 C ATOM 144 O CYS A 11 5.229 -3.407 -9.086 1.00 0.00 O ATOM 145 CB CYS A 11 3.011 -1.305 -7.521 1.00 0.00 C ATOM 146 SG CYS A 11 2.359 -1.201 -9.200 1.00 0.00 S ATOM 0 H CYS A 11 5.559 -1.054 -9.049 1.00 0.00 H new ATOM 0 HA CYS A 11 4.773 -1.914 -6.408 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.375 -1.969 -6.936 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.954 -0.320 -7.059 1.00 0.00 H new ATOM 151 N SER A 12 3.972 -4.232 -7.405 1.00 0.00 N ATOM 152 CA SER A 12 4.114 -5.672 -7.717 1.00 0.00 C ATOM 153 C SER A 12 2.921 -6.513 -7.221 1.00 0.00 C ATOM 154 O SER A 12 1.990 -5.975 -6.620 1.00 0.00 O ATOM 155 CB SER A 12 5.390 -6.180 -7.040 1.00 0.00 C ATOM 156 OG SER A 12 5.243 -6.122 -5.634 1.00 0.00 O ATOM 0 H SER A 12 3.344 -4.065 -6.619 1.00 0.00 H new ATOM 0 HA SER A 12 4.155 -5.778 -8.801 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.595 -7.204 -7.351 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.243 -5.576 -7.351 1.00 0.00 H new ATOM 0 HG SER A 12 6.061 -6.450 -5.206 1.00 0.00 H new ATOM 162 N LEU A 13 2.949 -7.850 -7.357 1.00 0.00 N ATOM 163 CA LEU A 13 1.941 -8.739 -6.748 1.00 0.00 C ATOM 164 C LEU A 13 1.952 -8.756 -5.210 1.00 0.00 C ATOM 165 O LEU A 13 1.089 -9.370 -4.587 1.00 0.00 O ATOM 166 CB LEU A 13 1.932 -10.153 -7.383 1.00 0.00 C ATOM 167 CG LEU A 13 3.254 -10.920 -7.467 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.909 -11.166 -6.106 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.008 -12.273 -8.136 1.00 0.00 C ATOM 0 H LEU A 13 3.666 -8.344 -7.889 1.00 0.00 H new ATOM 0 HA LEU A 13 0.980 -8.289 -6.997 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.228 -10.766 -6.820 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.537 -10.061 -8.395 1.00 0.00 H new ATOM 0 HG LEU A 13 3.936 -10.298 -8.046 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.841 -11.714 -6.244 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.118 -10.211 -5.625 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.235 -11.749 -5.478 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.946 -12.824 -8.199 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.290 -12.845 -7.548 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.612 -12.116 -9.139 1.00 0.00 H new ATOM 181 N TYR A 14 2.885 -8.025 -4.597 1.00 0.00 N ATOM 182 CA TYR A 14 2.862 -7.726 -3.168 1.00 0.00 C ATOM 183 C TYR A 14 1.825 -6.621 -2.843 1.00 0.00 C ATOM 184 O TYR A 14 1.500 -6.408 -1.673 1.00 0.00 O ATOM 185 CB TYR A 14 4.286 -7.352 -2.732 1.00 0.00 C ATOM 186 CG TYR A 14 4.724 -8.047 -1.463 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.189 -9.373 -1.542 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.646 -7.392 -0.220 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.593 -10.052 -0.374 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.054 -8.064 0.952 1.00 0.00 C ATOM 191 CZ TYR A 14 5.530 -9.394 0.876 1.00 0.00 C ATOM 192 OH TYR A 14 5.924 -10.049 2.003 1.00 0.00 O ATOM 0 H TYR A 14 3.684 -7.621 -5.085 1.00 0.00 H new ATOM 0 HA TYR A 14 2.543 -8.602 -2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.981 -7.602 -3.533 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.342 -6.273 -2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.237 -9.871 -2.499 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.275 -6.379 -0.163 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.949 -11.070 -0.434 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.003 -7.563 1.907 1.00 0.00 H new ATOM 0 HH TYR A 14 5.820 -9.458 2.778 1.00 0.00 H new ATOM 202 N GLN A 15 1.304 -5.919 -3.867 1.00 0.00 N ATOM 203 CA GLN A 15 0.377 -4.784 -3.741 1.00 0.00 C ATOM 204 C GLN A 15 -0.897 -4.934 -4.594 1.00 0.00 C ATOM 205 O GLN A 15 -1.997 -4.757 -4.079 1.00 0.00 O ATOM 206 CB GLN A 15 1.107 -3.473 -4.091 1.00 0.00 C ATOM 207 CG GLN A 15 2.497 -3.365 -3.435 1.00 0.00 C ATOM 208 CD GLN A 15 2.957 -1.920 -3.286 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.565 -1.346 -4.173 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.676 -1.274 -2.173 1.00 0.00 N ATOM 0 H GLN A 15 1.526 -6.136 -4.838 1.00 0.00 H new ATOM 0 HA GLN A 15 0.045 -4.762 -2.703 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.215 -3.402 -5.173 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.496 -2.628 -3.775 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.471 -3.838 -2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.223 -3.915 -4.034 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.168 -1.745 -1.424 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.967 -0.303 -2.060 1.00 0.00 H new ATOM 219 N LEU A 16 -0.777 -5.307 -5.873 1.00 0.00 N ATOM 220 CA LEU A 16 -1.882 -5.386 -6.851 1.00 0.00 C ATOM 221 C LEU A 16 -3.009 -6.360 -6.470 1.00 0.00 C ATOM 222 O LEU A 16 -4.133 -6.145 -6.914 1.00 0.00 O ATOM 223 CB LEU A 16 -1.295 -5.799 -8.205 1.00 0.00 C ATOM 224 CG LEU A 16 -0.666 -4.757 -9.123 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.717 -3.889 -9.779 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.300 -3.814 -8.450 1.00 0.00 C ATOM 0 H LEU A 16 0.122 -5.573 -6.276 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.344 -4.399 -6.881 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.536 -6.556 -8.010 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.093 -6.285 -8.767 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.118 -5.362 -9.845 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.233 -3.158 -10.426 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.385 -4.513 -10.373 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.291 -3.370 -9.011 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.694 -3.111 -9.184 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.216 -3.265 -7.663 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.122 -4.384 -8.016 1.00 0.00 H new ATOM 238 N GLU A 17 -2.793 -7.393 -5.639 1.00 0.00 N ATOM 239 CA GLU A 17 -3.908 -8.273 -5.226 1.00 0.00 C ATOM 240 C GLU A 17 -4.876 -7.613 -4.233 1.00 0.00 C ATOM 241 O GLU A 17 -5.931 -8.163 -3.923 1.00 0.00 O ATOM 242 CB GLU A 17 -3.527 -9.721 -4.872 1.00 0.00 C ATOM 243 CG GLU A 17 -2.139 -9.955 -4.278 1.00 0.00 C ATOM 244 CD GLU A 17 -2.024 -11.384 -3.700 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.449 -11.547 -2.596 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.537 -12.346 -4.325 1.00 0.00 O ATOM 0 H GLU A 17 -1.884 -7.638 -5.247 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.479 -8.402 -6.145 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.265 -10.101 -4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.613 -10.323 -5.777 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.380 -9.806 -5.046 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.946 -9.224 -3.493 1.00 0.00 H new ATOM 253 N ASN A 18 -4.568 -6.382 -3.814 1.00 0.00 N ATOM 254 CA ASN A 18 -5.525 -5.526 -3.108 1.00 0.00 C ATOM 255 C ASN A 18 -6.629 -5.027 -4.055 1.00 0.00 C ATOM 256 O ASN A 18 -7.670 -4.572 -3.573 1.00 0.00 O ATOM 257 CB ASN A 18 -4.817 -4.338 -2.444 1.00 0.00 C ATOM 258 CG ASN A 18 -4.037 -4.745 -1.206 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.573 -4.848 -0.110 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.761 -5.009 -1.338 1.00 0.00 N ATOM 0 H ASN A 18 -3.653 -5.953 -3.954 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.990 -6.129 -2.329 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.139 -3.876 -3.161 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.556 -3.584 -2.173 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.214 -5.300 -0.528 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.314 -4.923 -2.251 1.00 0.00 H new ATOM 267 N TYR A 19 -6.442 -5.107 -5.384 1.00 0.00 N ATOM 268 CA TYR A 19 -7.524 -4.778 -6.317 1.00 0.00 C ATOM 269 C TYR A 19 -8.492 -5.943 -6.537 1.00 0.00 C ATOM 270 O TYR A 19 -9.678 -5.716 -6.795 1.00 0.00 O ATOM 271 CB TYR A 19 -6.927 -4.462 -7.673 1.00 0.00 C ATOM 272 CG TYR A 19 -6.371 -3.097 -7.918 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.037 -3.014 -8.333 1.00 0.00 C ATOM 274 CD2 TYR A 19 -7.239 -2.003 -8.064 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.637 -1.948 -9.143 1.00 0.00 C ATOM 276 CE2 TYR A 19 -6.788 -0.858 -8.746 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.528 -0.874 -9.384 1.00 0.00 C ATOM 278 OH TYR A 19 -5.168 0.167 -10.182 1.00 0.00 O ATOM 0 H TYR A 19 -5.568 -5.391 -5.826 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.064 -3.938 -5.882 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.128 -5.181 -7.857 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.698 -4.643 -8.422 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.324 -3.766 -8.030 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.239 -2.040 -7.658 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.651 -1.943 -9.584 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.403 0.029 -8.782 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.906 0.810 -10.233 1.00 0.00 H new ATOM 288 N CYS A 20 -7.984 -7.181 -6.504 1.00 0.00 N ATOM 289 CA CYS A 20 -8.754 -8.342 -6.909 1.00 0.00 C ATOM 290 C CYS A 20 -10.013 -8.544 -6.059 1.00 0.00 C ATOM 291 O CYS A 20 -10.046 -8.259 -4.859 1.00 0.00 O ATOM 292 CB CYS A 20 -7.930 -9.628 -6.899 1.00 0.00 C ATOM 293 SG CYS A 20 -6.281 -9.556 -7.624 1.00 0.00 S ATOM 0 H CYS A 20 -7.035 -7.395 -6.197 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.057 -8.130 -7.934 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.830 -9.957 -5.865 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.497 -10.396 -7.425 1.00 0.00 H new ATOM 385 N GLN B 4 7.528 -2.598 -10.933 1.00 0.00 N ATOM 386 CA GLN B 4 7.473 -1.727 -12.120 1.00 0.00 C ATOM 387 C GLN B 4 6.623 -0.468 -11.888 1.00 0.00 C ATOM 388 O GLN B 4 5.721 -0.466 -11.049 1.00 0.00 O ATOM 389 CB GLN B 4 6.869 -2.456 -13.341 1.00 0.00 C ATOM 390 CG GLN B 4 7.574 -3.733 -13.819 1.00 0.00 C ATOM 391 CD GLN B 4 7.319 -4.950 -12.940 1.00 0.00 C ATOM 392 OE1 GLN B 4 8.232 -5.615 -12.478 1.00 0.00 O ATOM 393 NE2 GLN B 4 6.076 -5.297 -12.680 1.00 0.00 N ATOM 0 HA GLN B 4 8.509 -1.448 -12.310 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.836 -2.710 -13.105 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.843 -1.753 -14.174 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.248 -3.957 -14.835 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.647 -3.548 -13.863 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.304 -4.750 -13.060 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.885 -6.113 -12.099 1.00 0.00 H new ATOM 402 N HIS B 5 6.891 0.573 -12.682 1.00 0.00 N ATOM 403 CA HIS B 5 6.060 1.775 -12.803 1.00 0.00 C ATOM 404 C HIS B 5 4.970 1.567 -13.865 1.00 0.00 C ATOM 405 O HIS B 5 5.277 1.198 -14.997 1.00 0.00 O ATOM 406 CB HIS B 5 6.924 3.003 -13.128 1.00 0.00 C ATOM 407 CG HIS B 5 8.040 2.782 -14.128 1.00 0.00 C ATOM 408 ND1 HIS B 5 9.390 2.789 -13.836 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.925 2.529 -15.469 1.00 0.00 C ATOM 410 CE1 HIS B 5 10.068 2.557 -14.973 1.00 0.00 C ATOM 411 NE2 HIS B 5 9.216 2.385 -15.999 1.00 0.00 N ATOM 0 H HIS B 5 7.719 0.603 -13.277 1.00 0.00 H new ATOM 0 HA HIS B 5 5.571 1.957 -11.846 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.273 3.791 -13.508 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.362 3.371 -12.200 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.001 2.453 -16.023 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.144 2.515 -15.051 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.460 2.189 -16.970 1.00 0.00 H new ATOM 419 N LEU B 6 3.692 1.757 -13.516 1.00 0.00 N ATOM 420 CA LEU B 6 2.561 1.378 -14.372 1.00 0.00 C ATOM 421 C LEU B 6 1.336 2.269 -14.167 1.00 0.00 C ATOM 422 O LEU B 6 0.858 2.451 -13.050 1.00 0.00 O ATOM 423 CB LEU B 6 2.130 -0.064 -14.082 1.00 0.00 C ATOM 424 CG LEU B 6 3.223 -1.121 -14.055 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.676 -2.362 -13.346 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.763 -1.605 -15.401 1.00 0.00 C ATOM 0 H LEU B 6 3.412 2.179 -12.630 1.00 0.00 H new ATOM 0 HA LEU B 6 2.914 1.491 -15.397 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.622 -0.078 -13.118 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.396 -0.355 -14.833 1.00 0.00 H new ATOM 0 HG LEU B 6 4.054 -0.624 -13.555 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.446 -3.133 -13.316 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.384 -2.101 -12.329 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.808 -2.737 -13.887 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.535 -2.356 -15.234 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.951 -2.042 -15.983 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.188 -0.763 -15.947 1.00 0.00 H new ATOM 438 N CYS B 7 0.775 2.742 -15.271 1.00 0.00 N ATOM 439 CA CYS B 7 -0.367 3.645 -15.332 1.00 0.00 C ATOM 440 C CYS B 7 -1.462 3.013 -16.214 1.00 0.00 C ATOM 441 O CYS B 7 -1.155 2.515 -17.301 1.00 0.00 O ATOM 442 CB CYS B 7 0.123 4.974 -15.925 1.00 0.00 C ATOM 443 SG CYS B 7 1.561 5.734 -15.123 1.00 0.00 S ATOM 0 H CYS B 7 1.122 2.493 -16.197 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.790 3.822 -14.343 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.364 4.811 -16.975 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.701 5.686 -15.894 1.00 0.00 H new ATOM 448 N GLY B 8 -2.718 3.005 -15.761 1.00 0.00 N ATOM 449 CA GLY B 8 -3.866 2.525 -16.546 1.00 0.00 C ATOM 450 C GLY B 8 -3.692 1.094 -17.080 1.00 0.00 C ATOM 451 O GLY B 8 -3.617 0.139 -16.312 1.00 0.00 O ATOM 0 H GLY B 8 -2.973 3.334 -14.830 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.762 2.566 -15.926 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.029 3.200 -17.386 1.00 0.00 H new ATOM 455 N SER B 9 -3.585 0.939 -18.403 1.00 0.00 N ATOM 456 CA SER B 9 -3.409 -0.353 -19.089 1.00 0.00 C ATOM 457 C SER B 9 -2.177 -1.146 -18.635 1.00 0.00 C ATOM 458 O SER B 9 -2.263 -2.363 -18.494 1.00 0.00 O ATOM 459 CB SER B 9 -3.272 -0.105 -20.594 1.00 0.00 C ATOM 460 OG SER B 9 -4.392 0.611 -21.089 1.00 0.00 O ATOM 0 H SER B 9 -3.619 1.728 -19.048 1.00 0.00 H new ATOM 0 HA SER B 9 -4.288 -0.946 -18.838 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.359 0.456 -20.793 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.182 -1.057 -21.118 1.00 0.00 H new ATOM 0 HG SER B 9 -4.285 0.761 -22.052 1.00 0.00 H new ATOM 466 N HIS B 10 -1.043 -0.488 -18.356 1.00 0.00 N ATOM 467 CA HIS B 10 0.141 -1.154 -17.786 1.00 0.00 C ATOM 468 C HIS B 10 -0.126 -1.657 -16.370 1.00 0.00 C ATOM 469 O HIS B 10 0.349 -2.713 -15.967 1.00 0.00 O ATOM 470 CB HIS B 10 1.306 -0.161 -17.714 1.00 0.00 C ATOM 471 CG HIS B 10 1.763 0.347 -19.051 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.573 -0.289 -19.964 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.433 1.562 -19.572 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.726 0.531 -21.020 1.00 0.00 C ATOM 475 NE2 HIS B 10 2.044 1.678 -20.829 1.00 0.00 N ATOM 0 H HIS B 10 -0.919 0.512 -18.517 1.00 0.00 H new ATOM 0 HA HIS B 10 0.381 -1.999 -18.431 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.009 0.687 -17.098 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.147 -0.640 -17.213 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.809 2.306 -19.099 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.313 0.302 -21.897 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.984 2.470 -21.469 1.00 0.00 H new ATOM 483 N LEU B 11 -0.887 -0.879 -15.604 1.00 0.00 N ATOM 484 CA LEU B 11 -1.194 -1.141 -14.204 1.00 0.00 C ATOM 485 C LEU B 11 -2.099 -2.375 -14.131 1.00 0.00 C ATOM 486 O LEU B 11 -1.823 -3.310 -13.383 1.00 0.00 O ATOM 487 CB LEU B 11 -1.848 0.134 -13.636 1.00 0.00 C ATOM 488 CG LEU B 11 -1.621 0.382 -12.144 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.506 1.537 -11.707 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.949 -0.832 -11.300 1.00 0.00 C ATOM 0 H LEU B 11 -1.319 -0.023 -15.953 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.310 -1.362 -13.606 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.471 0.993 -14.191 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.921 0.083 -13.819 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.565 0.609 -11.998 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.357 1.728 -10.644 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.246 2.430 -12.276 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.551 1.283 -11.887 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.771 -0.603 -10.249 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.996 -1.101 -11.441 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.316 -1.667 -11.602 1.00 0.00 H new ATOM 502 N VAL B 12 -3.097 -2.436 -15.020 1.00 0.00 N ATOM 503 CA VAL B 12 -3.919 -3.629 -15.271 1.00 0.00 C ATOM 504 C VAL B 12 -3.043 -4.778 -15.775 1.00 0.00 C ATOM 505 O VAL B 12 -3.309 -5.907 -15.410 1.00 0.00 O ATOM 506 CB VAL B 12 -5.051 -3.350 -16.283 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.789 -4.608 -16.748 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.086 -2.413 -15.651 1.00 0.00 C ATOM 0 H VAL B 12 -3.363 -1.640 -15.599 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.382 -3.909 -14.325 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.568 -2.905 -17.153 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.569 -4.331 -17.457 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.085 -5.286 -17.230 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.239 -5.104 -15.888 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.884 -2.217 -16.367 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.504 -2.881 -14.760 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.606 -1.474 -15.376 1.00 0.00 H new ATOM 518 N GLU B 13 -1.965 -4.557 -16.529 1.00 0.00 N ATOM 519 CA GLU B 13 -1.092 -5.650 -16.985 1.00 0.00 C ATOM 520 C GLU B 13 -0.381 -6.339 -15.805 1.00 0.00 C ATOM 521 O GLU B 13 -0.045 -7.522 -15.903 1.00 0.00 O ATOM 522 CB GLU B 13 -0.105 -5.153 -18.054 1.00 0.00 C ATOM 523 CG GLU B 13 0.478 -6.290 -18.902 1.00 0.00 C ATOM 524 CD GLU B 13 1.375 -5.732 -20.025 1.00 0.00 C ATOM 525 OE1 GLU B 13 2.577 -5.469 -19.779 1.00 0.00 O ATOM 526 OE2 GLU B 13 0.886 -5.566 -21.169 1.00 0.00 O ATOM 0 H GLU B 13 -1.672 -3.631 -16.839 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.718 -6.410 -17.452 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.612 -4.442 -18.707 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.709 -4.615 -17.568 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.057 -6.962 -18.268 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.331 -6.878 -19.335 1.00 0.00 H new ATOM 533 N ALA B 14 -0.225 -5.649 -14.665 1.00 0.00 N ATOM 534 CA ALA B 14 0.175 -6.287 -13.421 1.00 0.00 C ATOM 535 C ALA B 14 -1.064 -6.859 -12.735 1.00 0.00 C ATOM 536 O ALA B 14 -1.125 -8.057 -12.502 1.00 0.00 O ATOM 537 CB ALA B 14 0.938 -5.285 -12.561 1.00 0.00 C ATOM 0 H ALA B 14 -0.373 -4.643 -14.589 1.00 0.00 H new ATOM 0 HA ALA B 14 0.853 -7.121 -13.603 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.239 -5.761 -11.628 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.824 -4.946 -13.097 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.297 -4.431 -12.342 1.00 0.00 H new ATOM 543 N LEU B 15 -2.095 -6.055 -12.482 1.00 0.00 N ATOM 544 CA LEU B 15 -3.342 -6.434 -11.824 1.00 0.00 C ATOM 545 C LEU B 15 -3.922 -7.769 -12.335 1.00 0.00 C ATOM 546 O LEU B 15 -4.192 -8.689 -11.575 1.00 0.00 O ATOM 547 CB LEU B 15 -4.317 -5.279 -12.109 1.00 0.00 C ATOM 548 CG LEU B 15 -5.307 -4.994 -10.999 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.253 -3.882 -11.454 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.057 -6.243 -10.604 1.00 0.00 C ATOM 0 H LEU B 15 -2.081 -5.070 -12.745 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.171 -6.594 -10.759 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.740 -4.375 -12.303 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.870 -5.506 -13.020 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.773 -4.660 -10.109 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.971 -3.668 -10.662 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.678 -2.983 -11.675 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.786 -4.201 -12.350 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.760 -6.008 -9.805 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.602 -6.628 -11.466 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.351 -6.996 -10.255 1.00 0.00 H new ATOM 562 N TYR B 16 -4.025 -7.894 -13.650 1.00 0.00 N ATOM 563 CA TYR B 16 -4.544 -9.044 -14.400 1.00 0.00 C ATOM 564 C TYR B 16 -3.698 -10.306 -14.169 1.00 0.00 C ATOM 565 O TYR B 16 -4.232 -11.412 -14.090 1.00 0.00 O ATOM 566 CB TYR B 16 -4.570 -8.601 -15.881 1.00 0.00 C ATOM 567 CG TYR B 16 -5.399 -9.398 -16.868 1.00 0.00 C ATOM 568 CD1 TYR B 16 -6.371 -8.723 -17.637 1.00 0.00 C ATOM 569 CD2 TYR B 16 -5.162 -10.771 -17.084 1.00 0.00 C ATOM 570 CE1 TYR B 16 -7.159 -9.437 -18.559 1.00 0.00 C ATOM 571 CE2 TYR B 16 -5.943 -11.486 -18.009 1.00 0.00 C ATOM 572 CZ TYR B 16 -6.956 -10.824 -18.740 1.00 0.00 C ATOM 573 OH TYR B 16 -7.715 -11.523 -19.629 1.00 0.00 O ATOM 0 H TYR B 16 -3.728 -7.143 -14.273 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.543 -9.324 -14.066 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.923 -7.570 -15.911 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.542 -8.596 -16.242 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.510 -7.659 -17.518 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.378 -11.275 -16.537 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.920 -8.924 -19.129 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.769 -12.541 -18.161 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.440 -12.464 -19.626 1.00 0.00 H new ATOM 583 N LEU B 17 -2.388 -10.141 -13.976 1.00 0.00 N ATOM 584 CA LEU B 17 -1.429 -11.208 -13.710 1.00 0.00 C ATOM 585 C LEU B 17 -1.458 -11.612 -12.236 1.00 0.00 C ATOM 586 O LEU B 17 -1.441 -12.790 -11.887 1.00 0.00 O ATOM 587 CB LEU B 17 -0.040 -10.653 -14.065 1.00 0.00 C ATOM 588 CG LEU B 17 1.126 -11.614 -13.800 1.00 0.00 C ATOM 589 CD1 LEU B 17 1.007 -12.927 -14.579 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.448 -10.942 -14.173 1.00 0.00 C ATOM 0 H LEU B 17 -1.951 -9.220 -14.003 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.672 -12.093 -14.299 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.033 -10.379 -15.120 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.126 -9.738 -13.496 1.00 0.00 H new ATOM 0 HG LEU B 17 1.095 -11.853 -12.737 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.861 -13.565 -14.350 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.087 -13.437 -14.294 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.989 -12.715 -15.648 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.272 -11.630 -13.982 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.435 -10.675 -15.230 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.581 -10.042 -13.573 1.00 0.00 H new ATOM 602 N VAL B 18 -1.520 -10.593 -11.382 1.00 0.00 N ATOM 603 CA VAL B 18 -1.538 -10.674 -9.923 1.00 0.00 C ATOM 604 C VAL B 18 -2.810 -11.375 -9.458 1.00 0.00 C ATOM 605 O VAL B 18 -2.781 -12.257 -8.600 1.00 0.00 O ATOM 606 CB VAL B 18 -1.466 -9.246 -9.349 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.547 -9.353 -7.828 1.00 0.00 C ATOM 608 CG2 VAL B 18 -0.174 -8.525 -9.783 1.00 0.00 C ATOM 0 H VAL B 18 -1.562 -9.628 -11.711 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.683 -11.250 -9.569 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.295 -8.652 -9.733 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.499 -8.356 -7.390 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.487 -9.828 -7.546 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.714 -9.952 -7.460 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.158 -7.521 -9.359 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.692 -9.083 -9.426 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.141 -8.461 -10.871 1.00 0.00 H new ATOM 618 N CYS B 19 -3.931 -11.023 -10.080 1.00 0.00 N ATOM 619 CA CYS B 19 -5.207 -11.696 -9.863 1.00 0.00 C ATOM 620 C CYS B 19 -5.206 -13.068 -10.537 1.00 0.00 C ATOM 621 O CYS B 19 -5.772 -14.011 -9.992 1.00 0.00 O ATOM 622 CB CYS B 19 -6.349 -10.839 -10.412 1.00 0.00 C ATOM 623 SG CYS B 19 -6.607 -9.254 -9.592 1.00 0.00 S ATOM 0 H CYS B 19 -3.980 -10.258 -10.753 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.352 -11.836 -8.792 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.162 -10.653 -11.470 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.273 -11.414 -10.348 1.00 0.00 H new ATOM 674 N GLY B 23 -10.528 -11.909 -10.988 1.00 0.00 N ATOM 675 CA GLY B 23 -11.378 -10.731 -11.185 1.00 0.00 C ATOM 676 C GLY B 23 -10.977 -9.548 -10.299 1.00 0.00 C ATOM 677 O GLY B 23 -10.311 -9.725 -9.281 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.331 -10.427 -12.231 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.414 -10.999 -10.977 1.00 0.00 H new ATOM 681 N PHE B 24 -11.319 -8.340 -10.740 1.00 0.00 N ATOM 682 CA PHE B 24 -10.877 -7.033 -10.226 1.00 0.00 C ATOM 683 C PHE B 24 -11.580 -5.854 -10.925 1.00 0.00 C ATOM 684 O PHE B 24 -12.303 -6.034 -11.908 1.00 0.00 O ATOM 685 CB PHE B 24 -9.376 -6.883 -10.525 1.00 0.00 C ATOM 686 CG PHE B 24 -8.975 -6.987 -11.988 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.712 -8.253 -12.549 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.776 -5.831 -12.766 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.298 -8.364 -13.887 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.300 -5.937 -14.087 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.087 -7.205 -14.653 1.00 0.00 C ATOM 0 H PHE B 24 -11.961 -8.234 -11.526 1.00 0.00 H new ATOM 0 HA PHE B 24 -11.111 -7.007 -9.162 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -9.045 -5.916 -10.146 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.836 -7.647 -9.965 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.829 -9.142 -11.947 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.989 -4.858 -12.348 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.142 -9.338 -14.326 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.099 -5.046 -14.663 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.760 -7.289 -15.679 1.00 0.00 H new