USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 313 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: B 4 GLN : amide:sc= 0.104 K(o=-9.5,f=-16!) USER MOD Set 1.2: B 5 HIS : no HD1:sc= -9.62! C(o=-9.5!,f=-7.2!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.748 K(o=1.8,f=-3!) USER MOD Set 2.2: A 19 TYR OH : rot -157:sc= 1.04 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.468 X(o=-0.47,f=-0.45) USER MOD Single : A 18 ASN : amide:sc= -0.312 K(o=-0.31,f=-3.2!) USER MOD Single : B 3 ASN : amide:sc= -0.522 K(o=-0.52,f=-1.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -2.46! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.685 4.715 2.645 1.00 0.00 N ATOM 11 CA ILE A 2 2.133 4.734 2.295 1.00 0.00 C ATOM 12 C ILE A 2 2.356 5.642 1.085 1.00 0.00 C ATOM 13 O ILE A 2 3.275 6.437 1.060 1.00 0.00 O ATOM 14 CB ILE A 2 2.600 3.318 1.959 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.035 3.372 1.426 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.684 2.721 0.894 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.741 2.047 1.722 1.00 0.00 C ATOM 0 HA ILE A 2 2.702 5.112 3.144 1.00 0.00 H new ATOM 0 HB ILE A 2 2.566 2.699 2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.028 3.561 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.576 4.196 1.891 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.016 1.711 0.653 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.662 2.687 1.271 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.719 3.338 -0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.762 2.086 1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.760 1.878 2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.204 1.232 1.236 1.00 0.00 H new ATOM 29 N VAL A 3 1.532 5.518 0.076 1.00 0.00 N ATOM 30 CA VAL A 3 1.705 6.368 -1.144 1.00 0.00 C ATOM 31 C VAL A 3 2.108 7.789 -0.743 1.00 0.00 C ATOM 32 O VAL A 3 3.138 8.281 -1.144 1.00 0.00 O ATOM 33 CB VAL A 3 0.404 6.424 -1.958 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.172 5.078 -2.638 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.787 6.747 -1.048 1.00 0.00 C ATOM 0 H VAL A 3 0.748 4.867 0.043 1.00 0.00 H new ATOM 0 HA VAL A 3 2.489 5.923 -1.757 1.00 0.00 H new ATOM 0 HB VAL A 3 0.494 7.209 -2.709 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.751 5.117 -3.216 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.007 4.857 -3.303 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.094 4.297 -1.882 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.700 6.783 -1.642 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.881 5.975 -0.284 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.628 7.713 -0.570 1.00 0.00 H new ATOM 45 N GLU A 4 1.312 8.456 0.043 1.00 0.00 N ATOM 46 CA GLU A 4 1.676 9.840 0.444 1.00 0.00 C ATOM 47 C GLU A 4 2.902 9.801 1.355 1.00 0.00 C ATOM 48 O GLU A 4 3.612 10.774 1.497 1.00 0.00 O ATOM 49 CB GLU A 4 0.503 10.484 1.188 1.00 0.00 C ATOM 50 CG GLU A 4 -0.764 10.372 0.338 1.00 0.00 C ATOM 51 CD GLU A 4 -1.806 11.373 0.844 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.243 11.223 1.973 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.149 12.271 0.093 1.00 0.00 O ATOM 0 H GLU A 4 0.432 8.106 0.422 1.00 0.00 H new ATOM 0 HA GLU A 4 1.904 10.427 -0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.354 9.992 2.149 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.722 11.531 1.397 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.532 10.570 -0.708 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.162 9.359 0.390 1.00 0.00 H new ATOM 60 N GLN A 5 3.161 8.685 1.975 1.00 0.00 N ATOM 61 CA GLN A 5 4.344 8.593 2.872 1.00 0.00 C ATOM 62 C GLN A 5 5.622 8.598 2.030 1.00 0.00 C ATOM 63 O GLN A 5 6.603 9.224 2.378 1.00 0.00 O ATOM 64 CB GLN A 5 4.273 7.299 3.684 1.00 0.00 C ATOM 65 CG GLN A 5 5.097 7.451 4.963 1.00 0.00 C ATOM 66 CD GLN A 5 4.589 6.468 6.020 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.833 5.281 5.929 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.885 6.916 7.024 1.00 0.00 N ATOM 0 H GLN A 5 2.605 7.833 1.899 1.00 0.00 H new ATOM 0 HA GLN A 5 4.351 9.445 3.551 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.237 7.070 3.932 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.651 6.465 3.092 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.150 7.264 4.754 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.023 8.472 5.336 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.681 7.913 7.099 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.539 6.270 7.733 1.00 0.00 H new ATOM 77 N CYS A 6 5.622 7.898 0.928 1.00 0.00 N ATOM 78 CA CYS A 6 6.841 7.860 0.073 1.00 0.00 C ATOM 79 C CYS A 6 6.637 8.719 -1.176 1.00 0.00 C ATOM 80 O CYS A 6 7.574 9.270 -1.720 1.00 0.00 O ATOM 81 CB CYS A 6 7.121 6.416 -0.344 1.00 0.00 C ATOM 82 SG CYS A 6 7.149 5.358 1.122 1.00 0.00 S ATOM 0 H CYS A 6 4.832 7.352 0.584 1.00 0.00 H new ATOM 0 HA CYS A 6 7.686 8.253 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.355 6.072 -1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.076 6.356 -0.867 1.00 0.00 H new ATOM 87 N CYS A 7 5.427 8.829 -1.642 1.00 0.00 N ATOM 88 CA CYS A 7 5.174 9.643 -2.865 1.00 0.00 C ATOM 89 C CYS A 7 5.325 11.134 -2.545 1.00 0.00 C ATOM 90 O CYS A 7 5.703 11.920 -3.390 1.00 0.00 O ATOM 91 CB CYS A 7 3.764 9.362 -3.397 1.00 0.00 C ATOM 92 SG CYS A 7 3.740 9.608 -5.190 1.00 0.00 S ATOM 0 H CYS A 7 4.602 8.392 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 7 5.903 9.370 -3.628 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.468 8.341 -3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.043 10.025 -2.918 1.00 0.00 H new ATOM 97 N THR A 8 5.051 11.534 -1.332 1.00 0.00 N ATOM 98 CA THR A 8 5.205 12.974 -0.978 1.00 0.00 C ATOM 99 C THR A 8 6.461 13.134 -0.115 1.00 0.00 C ATOM 100 O THR A 8 6.990 14.215 0.045 1.00 0.00 O ATOM 101 CB THR A 8 3.956 13.465 -0.223 1.00 0.00 C ATOM 102 OG1 THR A 8 3.757 14.845 -0.497 1.00 0.00 O ATOM 103 CG2 THR A 8 4.119 13.270 1.289 1.00 0.00 C ATOM 0 H THR A 8 4.729 10.930 -0.576 1.00 0.00 H new ATOM 0 HA THR A 8 5.310 13.575 -1.881 1.00 0.00 H new ATOM 0 HB THR A 8 3.096 12.884 -0.558 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.962 15.162 -0.020 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.224 13.624 1.800 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.266 12.212 1.506 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.984 13.835 1.638 1.00 0.00 H new ATOM 111 N SER A 9 6.937 12.051 0.437 1.00 0.00 N ATOM 112 CA SER A 9 8.157 12.112 1.286 1.00 0.00 C ATOM 113 C SER A 9 9.058 10.924 0.943 1.00 0.00 C ATOM 114 O SER A 9 8.936 10.323 -0.106 1.00 0.00 O ATOM 115 CB SER A 9 7.755 12.036 2.758 1.00 0.00 C ATOM 116 OG SER A 9 8.105 13.252 3.405 1.00 0.00 O ATOM 0 H SER A 9 6.529 11.122 0.335 1.00 0.00 H new ATOM 0 HA SER A 9 8.689 13.046 1.105 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.683 11.860 2.845 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.256 11.197 3.241 1.00 0.00 H new ATOM 0 HG SER A 9 7.846 13.206 4.349 1.00 0.00 H new ATOM 122 N ILE A 10 9.956 10.576 1.820 1.00 0.00 N ATOM 123 CA ILE A 10 10.856 9.420 1.543 1.00 0.00 C ATOM 124 C ILE A 10 10.656 8.357 2.624 1.00 0.00 C ATOM 125 O ILE A 10 10.247 8.652 3.730 1.00 0.00 O ATOM 126 CB ILE A 10 12.317 9.887 1.549 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.612 10.697 0.284 1.00 0.00 C ATOM 128 CG2 ILE A 10 13.246 8.672 1.596 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.763 11.968 0.281 1.00 0.00 C ATOM 0 H ILE A 10 10.107 11.040 2.716 1.00 0.00 H new ATOM 0 HA ILE A 10 10.618 9.001 0.565 1.00 0.00 H new ATOM 0 HB ILE A 10 12.485 10.512 2.426 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.670 10.954 0.243 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.395 10.100 -0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.283 9.007 1.600 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.047 8.097 2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 10 13.071 8.046 0.721 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.974 12.544 -0.620 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.707 11.700 0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.002 12.568 1.159 1.00 0.00 H new ATOM 141 N CYS A 11 10.944 7.123 2.314 1.00 0.00 N ATOM 142 CA CYS A 11 10.771 6.046 3.330 1.00 0.00 C ATOM 143 C CYS A 11 11.962 5.089 3.264 1.00 0.00 C ATOM 144 O CYS A 11 12.425 4.730 2.199 1.00 0.00 O ATOM 145 CB CYS A 11 9.478 5.274 3.051 1.00 0.00 C ATOM 146 SG CYS A 11 8.200 6.421 2.481 1.00 0.00 S ATOM 0 H CYS A 11 11.290 6.814 1.406 1.00 0.00 H new ATOM 0 HA CYS A 11 10.716 6.492 4.323 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.656 4.507 2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.146 4.762 3.954 1.00 0.00 H new ATOM 151 N SER A 12 12.463 4.672 4.395 1.00 0.00 N ATOM 152 CA SER A 12 13.626 3.741 4.397 1.00 0.00 C ATOM 153 C SER A 12 13.135 2.311 4.159 1.00 0.00 C ATOM 154 O SER A 12 11.970 2.008 4.326 1.00 0.00 O ATOM 155 CB SER A 12 14.335 3.816 5.748 1.00 0.00 C ATOM 156 OG SER A 12 13.409 3.509 6.782 1.00 0.00 O ATOM 0 H SER A 12 12.117 4.936 5.317 1.00 0.00 H new ATOM 0 HA SER A 12 14.320 4.024 3.605 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.170 3.116 5.773 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.749 4.813 5.899 1.00 0.00 H new ATOM 0 HG SER A 12 13.861 3.555 7.650 1.00 0.00 H new ATOM 162 N LEU A 13 14.016 1.429 3.773 1.00 0.00 N ATOM 163 CA LEU A 13 13.598 0.020 3.528 1.00 0.00 C ATOM 164 C LEU A 13 12.885 -0.517 4.770 1.00 0.00 C ATOM 165 O LEU A 13 11.866 -1.171 4.676 1.00 0.00 O ATOM 166 CB LEU A 13 14.831 -0.837 3.235 1.00 0.00 C ATOM 167 CG LEU A 13 15.385 -0.486 1.852 1.00 0.00 C ATOM 168 CD1 LEU A 13 16.316 0.723 1.964 1.00 0.00 C ATOM 169 CD2 LEU A 13 16.168 -1.680 1.301 1.00 0.00 C ATOM 0 H LEU A 13 15.005 1.623 3.617 1.00 0.00 H new ATOM 0 HA LEU A 13 12.923 -0.017 2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.593 -0.668 3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.569 -1.894 3.275 1.00 0.00 H new ATOM 0 HG LEU A 13 14.560 -0.247 1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 13 16.710 0.972 0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 13 15.761 1.574 2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 13 17.141 0.486 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.564 -1.432 0.316 1.00 0.00 H new ATOM 0 HD22 LEU A 13 16.992 -1.917 1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.507 -2.543 1.220 1.00 0.00 H new ATOM 181 N TYR A 14 13.408 -0.242 5.934 1.00 0.00 N ATOM 182 CA TYR A 14 12.750 -0.735 7.175 1.00 0.00 C ATOM 183 C TYR A 14 11.271 -0.358 7.130 1.00 0.00 C ATOM 184 O TYR A 14 10.400 -1.197 7.251 1.00 0.00 O ATOM 185 CB TYR A 14 13.406 -0.088 8.397 1.00 0.00 C ATOM 186 CG TYR A 14 12.571 -0.369 9.623 1.00 0.00 C ATOM 187 CD1 TYR A 14 11.851 -1.567 9.720 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.515 0.568 10.664 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.075 -1.829 10.857 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.739 0.307 11.801 1.00 0.00 C ATOM 191 CZ TYR A 14 11.018 -0.892 11.897 1.00 0.00 C ATOM 192 OH TYR A 14 10.254 -1.149 13.017 1.00 0.00 O ATOM 0 H TYR A 14 14.259 0.301 6.078 1.00 0.00 H new ATOM 0 HA TYR A 14 12.856 -1.818 7.245 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.414 -0.480 8.532 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.500 0.987 8.246 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.894 -2.289 8.918 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.070 1.491 10.590 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.521 -2.753 10.932 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.696 1.029 12.603 1.00 0.00 H new ATOM 0 HH TYR A 14 10.326 -0.397 13.642 1.00 0.00 H new ATOM 202 N GLN A 15 10.980 0.900 6.944 1.00 0.00 N ATOM 203 CA GLN A 15 9.557 1.331 6.877 1.00 0.00 C ATOM 204 C GLN A 15 8.901 0.689 5.656 1.00 0.00 C ATOM 205 O GLN A 15 7.770 0.250 5.700 1.00 0.00 O ATOM 206 CB GLN A 15 9.489 2.854 6.746 1.00 0.00 C ATOM 207 CG GLN A 15 9.658 3.496 8.124 1.00 0.00 C ATOM 208 CD GLN A 15 8.500 3.074 9.030 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.701 2.396 10.018 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.285 3.448 8.732 1.00 0.00 N ATOM 0 H GLN A 15 11.666 1.647 6.836 1.00 0.00 H new ATOM 0 HA GLN A 15 9.036 1.023 7.784 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.269 3.206 6.071 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.534 3.149 6.311 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.608 3.192 8.564 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.683 4.582 8.030 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.116 4.017 7.903 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.505 3.171 9.329 1.00 0.00 H new ATOM 219 N LEU A 16 9.612 0.629 4.564 1.00 0.00 N ATOM 220 CA LEU A 16 9.045 0.015 3.332 1.00 0.00 C ATOM 221 C LEU A 16 8.863 -1.486 3.552 1.00 0.00 C ATOM 222 O LEU A 16 8.050 -2.124 2.912 1.00 0.00 O ATOM 223 CB LEU A 16 10.006 0.254 2.164 1.00 0.00 C ATOM 224 CG LEU A 16 9.243 0.880 0.997 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.800 2.275 0.712 1.00 0.00 C ATOM 226 CD2 LEU A 16 9.405 0.005 -0.248 1.00 0.00 C ATOM 0 H LEU A 16 10.565 0.980 4.472 1.00 0.00 H new ATOM 0 HA LEU A 16 8.078 0.465 3.105 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.818 0.911 2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.459 -0.687 1.853 1.00 0.00 H new ATOM 0 HG LEU A 16 8.187 0.955 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.256 2.721 -0.120 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.685 2.900 1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.857 2.199 0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.861 0.452 -1.080 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.462 -0.071 -0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.008 -0.990 -0.047 1.00 0.00 H new ATOM 238 N GLU A 17 9.611 -2.053 4.453 1.00 0.00 N ATOM 239 CA GLU A 17 9.481 -3.515 4.714 1.00 0.00 C ATOM 240 C GLU A 17 8.263 -3.767 5.599 1.00 0.00 C ATOM 241 O GLU A 17 7.758 -4.869 5.678 1.00 0.00 O ATOM 242 CB GLU A 17 10.742 -4.030 5.412 1.00 0.00 C ATOM 243 CG GLU A 17 11.902 -4.056 4.415 1.00 0.00 C ATOM 244 CD GLU A 17 13.221 -4.226 5.172 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.199 -4.826 6.234 1.00 0.00 O ATOM 246 OE2 GLU A 17 14.230 -3.754 4.676 1.00 0.00 O ATOM 0 H GLU A 17 10.307 -1.570 5.021 1.00 0.00 H new ATOM 0 HA GLU A 17 9.357 -4.042 3.768 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.990 -3.389 6.258 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.568 -5.030 5.810 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.769 -4.874 3.707 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.919 -3.133 3.836 1.00 0.00 H new ATOM 253 N ASN A 18 7.771 -2.750 6.248 1.00 0.00 N ATOM 254 CA ASN A 18 6.570 -2.927 7.105 1.00 0.00 C ATOM 255 C ASN A 18 5.337 -3.042 6.205 1.00 0.00 C ATOM 256 O ASN A 18 4.224 -3.186 6.672 1.00 0.00 O ATOM 257 CB ASN A 18 6.417 -1.708 8.017 1.00 0.00 C ATOM 258 CG ASN A 18 7.011 -2.018 9.392 1.00 0.00 C ATOM 259 OD1 ASN A 18 7.518 -3.099 9.618 1.00 0.00 O ATOM 260 ND2 ASN A 18 6.967 -1.109 10.328 1.00 0.00 N ATOM 0 H ASN A 18 8.150 -1.803 6.221 1.00 0.00 H new ATOM 0 HA ASN A 18 6.674 -3.826 7.713 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.921 -0.847 7.578 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.364 -1.445 8.116 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.358 -1.306 11.249 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.541 -0.202 10.138 1.00 0.00 H new ATOM 267 N TYR A 19 5.530 -2.961 4.916 1.00 0.00 N ATOM 268 CA TYR A 19 4.386 -3.043 3.975 1.00 0.00 C ATOM 269 C TYR A 19 4.386 -4.401 3.270 1.00 0.00 C ATOM 270 O TYR A 19 3.534 -4.689 2.450 1.00 0.00 O ATOM 271 CB TYR A 19 4.536 -1.920 2.957 1.00 0.00 C ATOM 272 CG TYR A 19 4.329 -0.597 3.660 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.036 -0.172 3.999 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.434 0.201 3.989 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.851 1.049 4.662 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.248 1.421 4.652 1.00 0.00 C ATOM 277 CZ TYR A 19 3.955 1.845 4.989 1.00 0.00 C ATOM 278 OH TYR A 19 3.771 3.045 5.642 1.00 0.00 O ATOM 0 H TYR A 19 6.442 -2.840 4.475 1.00 0.00 H new ATOM 0 HA TYR A 19 3.443 -2.940 4.512 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.525 -1.954 2.500 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.809 -2.039 2.154 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.183 -0.786 3.749 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.431 -0.126 3.731 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.855 1.376 4.921 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.100 2.035 4.903 1.00 0.00 H new ATOM 0 HH TYR A 19 4.540 3.629 5.476 1.00 0.00 H new ATOM 288 N CYS A 20 5.337 -5.239 3.579 1.00 0.00 N ATOM 289 CA CYS A 20 5.389 -6.574 2.927 1.00 0.00 C ATOM 290 C CYS A 20 4.531 -7.560 3.722 1.00 0.00 C ATOM 291 O CYS A 20 4.007 -7.235 4.769 1.00 0.00 O ATOM 292 CB CYS A 20 6.834 -7.073 2.885 1.00 0.00 C ATOM 293 SG CYS A 20 7.951 -5.695 2.529 1.00 0.00 S ATOM 0 H CYS A 20 6.079 -5.056 4.254 1.00 0.00 H new ATOM 0 HA CYS A 20 5.007 -6.494 1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.098 -7.530 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.940 -7.844 2.122 1.00 0.00 H new ATOM 352 N ASN B 3 17.471 7.361 0.643 1.00 0.00 N ATOM 353 CA ASN B 3 16.275 8.215 0.888 1.00 0.00 C ATOM 354 C ASN B 3 15.639 8.587 -0.450 1.00 0.00 C ATOM 355 O ASN B 3 16.008 9.560 -1.078 1.00 0.00 O ATOM 356 CB ASN B 3 16.698 9.486 1.629 1.00 0.00 C ATOM 357 CG ASN B 3 17.760 9.138 2.673 1.00 0.00 C ATOM 358 OD1 ASN B 3 18.877 8.801 2.330 1.00 0.00 O ATOM 359 ND2 ASN B 3 17.460 9.206 3.940 1.00 0.00 N ATOM 0 HA ASN B 3 15.552 7.669 1.495 1.00 0.00 H new ATOM 0 HB2 ASN B 3 17.092 10.217 0.923 1.00 0.00 H new ATOM 0 HB3 ASN B 3 15.834 9.943 2.112 1.00 0.00 H new ATOM 0 HD21 ASN B 3 18.162 8.977 4.643 1.00 0.00 H new ATOM 0 HD22 ASN B 3 16.523 9.489 4.228 1.00 0.00 H new ATOM 366 N GLN B 4 14.699 7.805 -0.901 1.00 0.00 N ATOM 367 CA GLN B 4 14.053 8.088 -2.204 1.00 0.00 C ATOM 368 C GLN B 4 12.527 8.092 -2.027 1.00 0.00 C ATOM 369 O GLN B 4 12.003 7.632 -1.030 1.00 0.00 O ATOM 370 CB GLN B 4 14.504 6.989 -3.176 1.00 0.00 C ATOM 371 CG GLN B 4 13.439 6.684 -4.235 1.00 0.00 C ATOM 372 CD GLN B 4 13.495 7.742 -5.339 1.00 0.00 C ATOM 373 OE1 GLN B 4 12.939 8.814 -5.199 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.150 7.486 -6.438 1.00 0.00 N ATOM 0 H GLN B 4 14.351 6.977 -0.417 1.00 0.00 H new ATOM 0 HA GLN B 4 14.338 9.065 -2.594 1.00 0.00 H new ATOM 0 HB2 GLN B 4 15.426 7.297 -3.668 1.00 0.00 H new ATOM 0 HB3 GLN B 4 14.729 6.081 -2.617 1.00 0.00 H new ATOM 0 HG2 GLN B 4 13.606 5.693 -4.658 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.450 6.673 -3.778 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.617 6.587 -6.556 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.195 8.185 -7.179 1.00 0.00 H new ATOM 383 N HIS B 5 11.815 8.605 -2.997 1.00 0.00 N ATOM 384 CA HIS B 5 10.331 8.639 -2.906 1.00 0.00 C ATOM 385 C HIS B 5 9.755 7.429 -3.647 1.00 0.00 C ATOM 386 O HIS B 5 10.372 6.882 -4.539 1.00 0.00 O ATOM 387 CB HIS B 5 9.803 9.922 -3.557 1.00 0.00 C ATOM 388 CG HIS B 5 10.631 11.103 -3.124 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.070 12.157 -2.435 1.00 0.00 N ATOM 390 CD2 HIS B 5 11.957 11.391 -3.303 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.052 13.043 -2.219 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.225 12.618 -2.732 1.00 0.00 N ATOM 0 H HIS B 5 12.203 9.003 -3.852 1.00 0.00 H new ATOM 0 HA HIS B 5 10.032 8.613 -1.858 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.832 9.826 -4.642 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.761 10.078 -3.279 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.675 10.762 -3.808 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.921 13.980 -1.699 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.122 13.102 -2.704 1.00 0.00 H new ATOM 400 N LEU B 6 8.573 7.017 -3.290 1.00 0.00 N ATOM 401 CA LEU B 6 7.948 5.848 -3.975 1.00 0.00 C ATOM 402 C LEU B 6 6.485 6.182 -4.300 1.00 0.00 C ATOM 403 O LEU B 6 5.868 6.997 -3.644 1.00 0.00 O ATOM 404 CB LEU B 6 8.003 4.622 -3.055 1.00 0.00 C ATOM 405 CG LEU B 6 9.397 3.984 -3.099 1.00 0.00 C ATOM 406 CD1 LEU B 6 9.780 3.665 -4.544 1.00 0.00 C ATOM 407 CD2 LEU B 6 10.426 4.947 -2.505 1.00 0.00 C ATOM 0 H LEU B 6 8.009 7.439 -2.552 1.00 0.00 H new ATOM 0 HA LEU B 6 8.489 5.629 -4.895 1.00 0.00 H new ATOM 0 HB2 LEU B 6 7.762 4.915 -2.033 1.00 0.00 H new ATOM 0 HB3 LEU B 6 7.253 3.894 -3.363 1.00 0.00 H new ATOM 0 HG LEU B 6 9.381 3.062 -2.517 1.00 0.00 H new ATOM 0 HD11 LEU B 6 10.771 3.212 -4.566 1.00 0.00 H new ATOM 0 HD12 LEU B 6 9.054 2.971 -4.968 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.788 4.584 -5.130 1.00 0.00 H new ATOM 0 HD21 LEU B 6 11.415 4.489 -2.539 1.00 0.00 H new ATOM 0 HD22 LEU B 6 10.435 5.872 -3.082 1.00 0.00 H new ATOM 0 HD23 LEU B 6 10.163 5.167 -1.470 1.00 0.00 H new ATOM 419 N CYS B 7 5.928 5.563 -5.309 1.00 0.00 N ATOM 420 CA CYS B 7 4.510 5.856 -5.677 1.00 0.00 C ATOM 421 C CYS B 7 3.884 4.644 -6.382 1.00 0.00 C ATOM 422 O CYS B 7 4.344 4.216 -7.421 1.00 0.00 O ATOM 423 CB CYS B 7 4.466 7.052 -6.631 1.00 0.00 C ATOM 424 SG CYS B 7 5.273 8.478 -5.865 1.00 0.00 S ATOM 0 H CYS B 7 6.393 4.868 -5.893 1.00 0.00 H new ATOM 0 HA CYS B 7 3.952 6.078 -4.767 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.964 6.800 -7.567 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.432 7.296 -6.876 1.00 0.00 H new ATOM 429 N GLY B 8 2.826 4.109 -5.830 1.00 0.00 N ATOM 430 CA GLY B 8 2.139 2.941 -6.465 1.00 0.00 C ATOM 431 C GLY B 8 3.154 1.982 -7.096 1.00 0.00 C ATOM 432 O GLY B 8 3.901 1.312 -6.413 1.00 0.00 O ATOM 0 H GLY B 8 2.404 4.433 -4.960 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.549 2.411 -5.717 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.444 3.294 -7.227 1.00 0.00 H new ATOM 436 N SER B 9 3.173 1.897 -8.399 1.00 0.00 N ATOM 437 CA SER B 9 4.129 0.970 -9.071 1.00 0.00 C ATOM 438 C SER B 9 5.500 1.084 -8.407 1.00 0.00 C ATOM 439 O SER B 9 5.949 0.171 -7.748 1.00 0.00 O ATOM 440 CB SER B 9 4.242 1.337 -10.552 1.00 0.00 C ATOM 441 OG SER B 9 4.943 0.308 -11.238 1.00 0.00 O ATOM 0 H SER B 9 2.569 2.428 -9.026 1.00 0.00 H new ATOM 0 HA SER B 9 3.767 -0.054 -8.980 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.249 1.467 -10.983 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.765 2.287 -10.664 1.00 0.00 H new ATOM 0 HG SER B 9 5.016 0.539 -12.188 1.00 0.00 H new ATOM 447 N ASP B 10 6.166 2.197 -8.559 1.00 0.00 N ATOM 448 CA ASP B 10 7.495 2.344 -7.911 1.00 0.00 C ATOM 449 C ASP B 10 7.365 1.882 -6.457 1.00 0.00 C ATOM 450 O ASP B 10 8.275 1.305 -5.895 1.00 0.00 O ATOM 451 CB ASP B 10 7.933 3.808 -7.975 1.00 0.00 C ATOM 452 CG ASP B 10 7.779 4.322 -9.407 1.00 0.00 C ATOM 453 OD1 ASP B 10 7.817 3.508 -10.315 1.00 0.00 O ATOM 454 OD2 ASP B 10 7.625 5.521 -9.572 1.00 0.00 O ATOM 0 H ASP B 10 5.849 3.002 -9.099 1.00 0.00 H new ATOM 0 HA ASP B 10 8.246 1.741 -8.422 1.00 0.00 H new ATOM 0 HB2 ASP B 10 7.331 4.409 -7.294 1.00 0.00 H new ATOM 0 HB3 ASP B 10 8.970 3.903 -7.652 1.00 0.00 H new ATOM 459 N LEU B 11 6.218 2.093 -5.857 1.00 0.00 N ATOM 460 CA LEU B 11 6.013 1.622 -4.457 1.00 0.00 C ATOM 461 C LEU B 11 5.978 0.095 -4.478 1.00 0.00 C ATOM 462 O LEU B 11 6.690 -0.566 -3.750 1.00 0.00 O ATOM 463 CB LEU B 11 4.686 2.154 -3.906 1.00 0.00 C ATOM 464 CG LEU B 11 4.940 3.350 -2.990 1.00 0.00 C ATOM 465 CD1 LEU B 11 3.603 3.896 -2.490 1.00 0.00 C ATOM 466 CD2 LEU B 11 5.783 2.904 -1.793 1.00 0.00 C ATOM 0 H LEU B 11 5.420 2.569 -6.277 1.00 0.00 H new ATOM 0 HA LEU B 11 6.820 1.984 -3.820 1.00 0.00 H new ATOM 0 HB2 LEU B 11 4.034 2.448 -4.728 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.170 1.367 -3.355 1.00 0.00 H new ATOM 0 HG LEU B 11 5.471 4.126 -3.542 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.780 4.750 -1.836 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.997 4.210 -3.340 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.076 3.118 -1.937 1.00 0.00 H new ATOM 0 HD21 LEU B 11 5.965 3.756 -1.138 1.00 0.00 H new ATOM 0 HD22 LEU B 11 5.250 2.130 -1.241 1.00 0.00 H new ATOM 0 HD23 LEU B 11 6.735 2.508 -2.146 1.00 0.00 H new ATOM 478 N VAL B 12 5.168 -0.469 -5.335 1.00 0.00 N ATOM 479 CA VAL B 12 5.101 -1.950 -5.437 1.00 0.00 C ATOM 480 C VAL B 12 6.432 -2.442 -6.009 1.00 0.00 C ATOM 481 O VAL B 12 6.770 -3.606 -5.932 1.00 0.00 O ATOM 482 CB VAL B 12 3.929 -2.355 -6.359 1.00 0.00 C ATOM 483 CG1 VAL B 12 2.842 -1.287 -6.314 1.00 0.00 C ATOM 484 CG2 VAL B 12 4.399 -2.522 -7.810 1.00 0.00 C ATOM 0 H VAL B 12 4.550 0.037 -5.969 1.00 0.00 H new ATOM 0 HA VAL B 12 4.931 -2.398 -4.458 1.00 0.00 H new ATOM 0 HB VAL B 12 3.537 -3.307 -6.003 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.019 -1.578 -6.966 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.477 -1.183 -5.292 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.253 -0.335 -6.651 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.553 -2.807 -8.436 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.815 -1.580 -8.169 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.163 -3.297 -7.858 1.00 0.00 H new ATOM 494 N GLU B 13 7.186 -1.543 -6.580 1.00 0.00 N ATOM 495 CA GLU B 13 8.497 -1.910 -7.163 1.00 0.00 C ATOM 496 C GLU B 13 9.540 -1.876 -6.049 1.00 0.00 C ATOM 497 O GLU B 13 10.244 -2.838 -5.816 1.00 0.00 O ATOM 498 CB GLU B 13 8.833 -0.899 -8.255 1.00 0.00 C ATOM 499 CG GLU B 13 8.601 -1.539 -9.623 1.00 0.00 C ATOM 500 CD GLU B 13 9.052 -0.577 -10.723 1.00 0.00 C ATOM 501 OE1 GLU B 13 9.612 0.455 -10.389 1.00 0.00 O ATOM 502 OE2 GLU B 13 8.830 -0.887 -11.882 1.00 0.00 O ATOM 0 H GLU B 13 6.941 -0.557 -6.666 1.00 0.00 H new ATOM 0 HA GLU B 13 8.477 -2.909 -7.599 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.212 -0.009 -8.147 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.870 -0.577 -8.162 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.154 -2.476 -9.696 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.546 -1.781 -9.748 1.00 0.00 H new ATOM 509 N ALA B 14 9.617 -0.790 -5.330 1.00 0.00 N ATOM 510 CA ALA B 14 10.584 -0.730 -4.204 1.00 0.00 C ATOM 511 C ALA B 14 10.197 -1.833 -3.224 1.00 0.00 C ATOM 512 O ALA B 14 11.026 -2.577 -2.742 1.00 0.00 O ATOM 513 CB ALA B 14 10.495 0.633 -3.515 1.00 0.00 C ATOM 0 H ALA B 14 9.057 0.050 -5.473 1.00 0.00 H new ATOM 0 HA ALA B 14 11.606 -0.865 -4.559 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.206 0.671 -2.690 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.729 1.419 -4.233 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.486 0.781 -3.131 1.00 0.00 H new ATOM 519 N LEU B 15 8.922 -1.960 -2.958 1.00 0.00 N ATOM 520 CA LEU B 15 8.440 -3.025 -2.049 1.00 0.00 C ATOM 521 C LEU B 15 8.786 -4.377 -2.670 1.00 0.00 C ATOM 522 O LEU B 15 9.208 -5.302 -2.006 1.00 0.00 O ATOM 523 CB LEU B 15 6.923 -2.901 -1.919 1.00 0.00 C ATOM 524 CG LEU B 15 6.579 -1.778 -0.941 1.00 0.00 C ATOM 525 CD1 LEU B 15 5.223 -1.175 -1.312 1.00 0.00 C ATOM 526 CD2 LEU B 15 6.510 -2.345 0.474 1.00 0.00 C ATOM 0 H LEU B 15 8.191 -1.360 -3.340 1.00 0.00 H new ATOM 0 HA LEU B 15 8.903 -2.936 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.481 -2.695 -2.894 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.500 -3.843 -1.569 1.00 0.00 H new ATOM 0 HG LEU B 15 7.346 -1.005 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.978 -0.374 -0.614 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.268 -0.773 -2.324 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.455 -1.947 -1.262 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.265 -1.547 1.174 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.741 -3.117 0.520 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.474 -2.778 0.740 1.00 0.00 H new ATOM 538 N TYR B 16 8.607 -4.478 -3.957 1.00 0.00 N ATOM 539 CA TYR B 16 8.910 -5.743 -4.682 1.00 0.00 C ATOM 540 C TYR B 16 10.234 -6.337 -4.206 1.00 0.00 C ATOM 541 O TYR B 16 10.309 -7.480 -3.809 1.00 0.00 O ATOM 542 CB TYR B 16 9.038 -5.426 -6.168 1.00 0.00 C ATOM 543 CG TYR B 16 8.000 -6.193 -6.944 1.00 0.00 C ATOM 544 CD1 TYR B 16 7.928 -7.586 -6.823 1.00 0.00 C ATOM 545 CD2 TYR B 16 7.111 -5.514 -7.785 1.00 0.00 C ATOM 546 CE1 TYR B 16 6.963 -8.302 -7.545 1.00 0.00 C ATOM 547 CE2 TYR B 16 6.145 -6.229 -8.506 1.00 0.00 C ATOM 548 CZ TYR B 16 6.072 -7.623 -8.386 1.00 0.00 C ATOM 549 OH TYR B 16 5.121 -8.328 -9.096 1.00 0.00 O ATOM 0 H TYR B 16 8.257 -3.723 -4.548 1.00 0.00 H new ATOM 0 HA TYR B 16 8.110 -6.459 -4.494 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.912 -4.356 -6.333 1.00 0.00 H new ATOM 0 HB3 TYR B 16 10.036 -5.688 -6.520 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.615 -8.108 -6.174 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.169 -4.440 -7.878 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.907 -9.377 -7.453 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.457 -5.706 -9.154 1.00 0.00 H new ATOM 0 HH TYR B 16 4.584 -7.706 -9.630 1.00 0.00 H new ATOM 559 N LEU B 17 11.286 -5.575 -4.282 1.00 0.00 N ATOM 560 CA LEU B 17 12.621 -6.094 -3.878 1.00 0.00 C ATOM 561 C LEU B 17 12.710 -6.243 -2.356 1.00 0.00 C ATOM 562 O LEU B 17 12.970 -7.315 -1.846 1.00 0.00 O ATOM 563 CB LEU B 17 13.690 -5.114 -4.362 1.00 0.00 C ATOM 564 CG LEU B 17 14.951 -5.874 -4.776 1.00 0.00 C ATOM 565 CD1 LEU B 17 14.590 -6.974 -5.776 1.00 0.00 C ATOM 566 CD2 LEU B 17 15.928 -4.898 -5.431 1.00 0.00 C ATOM 0 H LEU B 17 11.279 -4.609 -4.609 1.00 0.00 H new ATOM 0 HA LEU B 17 12.775 -7.076 -4.324 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.310 -4.537 -5.205 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.928 -4.403 -3.571 1.00 0.00 H new ATOM 0 HG LEU B 17 15.408 -6.326 -3.896 1.00 0.00 H new ATOM 0 HD11 LEU B 17 15.492 -7.512 -6.067 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.887 -7.668 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.133 -6.527 -6.659 1.00 0.00 H new ATOM 0 HD21 LEU B 17 16.830 -5.432 -5.729 1.00 0.00 H new ATOM 0 HD22 LEU B 17 15.463 -4.452 -6.310 1.00 0.00 H new ATOM 0 HD23 LEU B 17 16.189 -4.113 -4.721 1.00 0.00 H new ATOM 578 N VAL B 18 12.516 -5.181 -1.626 1.00 0.00 N ATOM 579 CA VAL B 18 12.612 -5.275 -0.137 1.00 0.00 C ATOM 580 C VAL B 18 11.706 -6.393 0.378 1.00 0.00 C ATOM 581 O VAL B 18 12.029 -7.082 1.327 1.00 0.00 O ATOM 582 CB VAL B 18 12.184 -3.955 0.500 1.00 0.00 C ATOM 583 CG1 VAL B 18 13.360 -2.979 0.501 1.00 0.00 C ATOM 584 CG2 VAL B 18 11.023 -3.351 -0.289 1.00 0.00 C ATOM 0 H VAL B 18 12.296 -4.254 -1.991 1.00 0.00 H new ATOM 0 HA VAL B 18 13.646 -5.491 0.130 1.00 0.00 H new ATOM 0 HB VAL B 18 11.865 -4.141 1.526 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.051 -2.038 0.956 1.00 0.00 H new ATOM 0 HG12 VAL B 18 14.186 -3.405 1.072 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.683 -2.797 -0.524 1.00 0.00 H new ATOM 0 HG21 VAL B 18 10.722 -2.409 0.170 1.00 0.00 H new ATOM 0 HG22 VAL B 18 11.337 -3.169 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL B 18 10.181 -4.043 -0.284 1.00 0.00 H new ATOM 594 N CYS B 19 10.577 -6.583 -0.239 1.00 0.00 N ATOM 595 CA CYS B 19 9.650 -7.656 0.209 1.00 0.00 C ATOM 596 C CYS B 19 9.972 -8.923 -0.573 1.00 0.00 C ATOM 597 O CYS B 19 10.304 -9.951 -0.017 1.00 0.00 O ATOM 598 CB CYS B 19 8.210 -7.232 -0.081 1.00 0.00 C ATOM 599 SG CYS B 19 7.945 -5.542 0.514 1.00 0.00 S ATOM 0 H CYS B 19 10.254 -6.039 -1.039 1.00 0.00 H new ATOM 0 HA CYS B 19 9.764 -7.834 1.278 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.012 -7.287 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.514 -7.914 0.407 1.00 0.00 H new ATOM 604 N GLY B 20 9.893 -8.839 -1.868 1.00 0.00 N ATOM 605 CA GLY B 20 10.208 -10.014 -2.718 1.00 0.00 C ATOM 606 C GLY B 20 9.394 -11.228 -2.264 1.00 0.00 C ATOM 607 O GLY B 20 8.181 -11.235 -2.334 1.00 0.00 O ATOM 0 H GLY B 20 9.621 -7.999 -2.378 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.986 -9.788 -3.761 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.273 -10.239 -2.660 1.00 0.00 H new ATOM 611 N GLU B 21 10.054 -12.256 -1.804 1.00 0.00 N ATOM 612 CA GLU B 21 9.324 -13.474 -1.351 1.00 0.00 C ATOM 613 C GLU B 21 8.356 -13.110 -0.224 1.00 0.00 C ATOM 614 O GLU B 21 7.475 -13.873 0.120 1.00 0.00 O ATOM 615 CB GLU B 21 10.328 -14.511 -0.844 1.00 0.00 C ATOM 616 CG GLU B 21 11.290 -13.849 0.145 1.00 0.00 C ATOM 617 CD GLU B 21 11.429 -14.728 1.389 1.00 0.00 C ATOM 618 OE1 GLU B 21 11.799 -15.880 1.238 1.00 0.00 O ATOM 619 OE2 GLU B 21 11.162 -14.234 2.472 1.00 0.00 O ATOM 0 H GLU B 21 11.070 -12.305 -1.722 1.00 0.00 H new ATOM 0 HA GLU B 21 8.762 -13.887 -2.188 1.00 0.00 H new ATOM 0 HB2 GLU B 21 9.803 -15.335 -0.361 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.884 -14.934 -1.681 1.00 0.00 H new ATOM 0 HG2 GLU B 21 12.264 -13.704 -0.321 1.00 0.00 H new ATOM 0 HG3 GLU B 21 10.920 -12.862 0.424 1.00 0.00 H new ATOM 626 N ARG B 22 8.511 -11.952 0.355 1.00 0.00 N ATOM 627 CA ARG B 22 7.597 -11.546 1.459 1.00 0.00 C ATOM 628 C ARG B 22 6.219 -11.205 0.886 1.00 0.00 C ATOM 629 O ARG B 22 5.295 -10.894 1.611 1.00 0.00 O ATOM 630 CB ARG B 22 8.170 -10.319 2.171 1.00 0.00 C ATOM 631 CG ARG B 22 8.890 -10.760 3.447 1.00 0.00 C ATOM 632 CD ARG B 22 10.378 -10.955 3.152 1.00 0.00 C ATOM 633 NE ARG B 22 11.179 -10.031 4.004 1.00 0.00 N ATOM 634 CZ ARG B 22 11.705 -10.460 5.118 1.00 0.00 C ATOM 635 NH1 ARG B 22 11.221 -11.522 5.702 1.00 0.00 N ATOM 636 NH2 ARG B 22 12.713 -9.825 5.649 1.00 0.00 N ATOM 0 H ARG B 22 9.230 -11.270 0.112 1.00 0.00 H new ATOM 0 HA ARG B 22 7.501 -12.367 2.169 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.862 -9.794 1.513 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.370 -9.620 2.415 1.00 0.00 H new ATOM 0 HG2 ARG B 22 8.758 -10.012 4.229 1.00 0.00 H new ATOM 0 HG3 ARG B 22 8.457 -11.689 3.819 1.00 0.00 H new ATOM 0 HD2 ARG B 22 10.666 -11.988 3.347 1.00 0.00 H new ATOM 0 HD3 ARG B 22 10.579 -10.761 2.098 1.00 0.00 H new ATOM 0 HE ARG B 22 11.316 -9.062 3.716 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.431 -12.017 5.287 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.632 -11.857 6.573 1.00 0.00 H new ATOM 0 HH21 ARG B 22 13.089 -8.994 5.193 1.00 0.00 H new ATOM 0 HH22 ARG B 22 13.125 -10.160 6.520 1.00 0.00 H new ATOM 650 N GLY B 23 6.071 -11.260 -0.410 1.00 0.00 N ATOM 651 CA GLY B 23 4.751 -10.937 -1.022 1.00 0.00 C ATOM 652 C GLY B 23 4.221 -9.630 -0.432 1.00 0.00 C ATOM 653 O GLY B 23 3.540 -9.623 0.575 1.00 0.00 O ATOM 0 H GLY B 23 6.806 -11.514 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.852 -10.845 -2.103 1.00 0.00 H new ATOM 0 HA3 GLY B 23 4.044 -11.746 -0.835 1.00 0.00 H new ATOM 657 N PHE B 24 4.528 -8.522 -1.049 1.00 0.00 N ATOM 658 CA PHE B 24 4.043 -7.216 -0.519 1.00 0.00 C ATOM 659 C PHE B 24 2.630 -6.949 -1.039 1.00 0.00 C ATOM 660 O PHE B 24 2.220 -7.484 -2.050 1.00 0.00 O ATOM 661 CB PHE B 24 4.983 -6.098 -0.979 1.00 0.00 C ATOM 662 CG PHE B 24 4.791 -5.846 -2.455 1.00 0.00 C ATOM 663 CD1 PHE B 24 3.708 -5.077 -2.899 1.00 0.00 C ATOM 664 CD2 PHE B 24 5.698 -6.378 -3.382 1.00 0.00 C ATOM 665 CE1 PHE B 24 3.530 -4.841 -4.269 1.00 0.00 C ATOM 666 CE2 PHE B 24 5.519 -6.143 -4.752 1.00 0.00 C ATOM 667 CZ PHE B 24 4.435 -5.374 -5.196 1.00 0.00 C ATOM 0 H PHE B 24 5.093 -8.464 -1.896 1.00 0.00 H new ATOM 0 HA PHE B 24 4.026 -7.247 0.570 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.783 -5.187 -0.416 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.018 -6.375 -0.779 1.00 0.00 H new ATOM 0 HD1 PHE B 24 3.010 -4.666 -2.185 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.535 -6.969 -3.040 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.695 -4.248 -4.610 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.217 -6.555 -5.466 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.297 -5.192 -6.252 1.00 0.00 H new ATOM 677 N PHE B 25 1.875 -6.130 -0.354 1.00 0.00 N ATOM 678 CA PHE B 25 0.488 -5.844 -0.819 1.00 0.00 C ATOM 679 C PHE B 25 0.262 -4.332 -0.889 1.00 0.00 C ATOM 680 O PHE B 25 -0.334 -3.743 -0.008 1.00 0.00 O ATOM 681 CB PHE B 25 -0.517 -6.466 0.155 1.00 0.00 C ATOM 682 CG PHE B 25 -0.299 -5.896 1.536 1.00 0.00 C ATOM 683 CD1 PHE B 25 0.825 -6.273 2.281 1.00 0.00 C ATOM 684 CD2 PHE B 25 -1.224 -4.990 2.072 1.00 0.00 C ATOM 685 CE1 PHE B 25 1.025 -5.745 3.564 1.00 0.00 C ATOM 686 CE2 PHE B 25 -1.024 -4.461 3.355 1.00 0.00 C ATOM 687 CZ PHE B 25 0.101 -4.839 4.100 1.00 0.00 C ATOM 0 H PHE B 25 2.157 -5.651 0.501 1.00 0.00 H new ATOM 0 HA PHE B 25 0.349 -6.273 -1.811 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -1.535 -6.263 -0.177 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.398 -7.549 0.174 1.00 0.00 H new ATOM 0 HD1 PHE B 25 1.538 -6.971 1.867 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -2.091 -4.699 1.497 1.00 0.00 H new ATOM 0 HE1 PHE B 25 1.891 -6.037 4.139 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -1.736 -3.763 3.769 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.256 -4.431 5.088 1.00 0.00 H new ATOM 697 N TYR B 26 0.725 -3.701 -1.933 1.00 0.00 N ATOM 698 CA TYR B 26 0.526 -2.229 -2.062 1.00 0.00 C ATOM 699 C TYR B 26 -0.962 -1.911 -1.891 1.00 0.00 C ATOM 700 O TYR B 26 -1.811 -2.751 -2.108 1.00 0.00 O ATOM 701 CB TYR B 26 1.005 -1.776 -3.447 1.00 0.00 C ATOM 702 CG TYR B 26 0.500 -0.383 -3.740 1.00 0.00 C ATOM 703 CD1 TYR B 26 0.909 0.694 -2.944 1.00 0.00 C ATOM 704 CD2 TYR B 26 -0.373 -0.168 -4.815 1.00 0.00 C ATOM 705 CE1 TYR B 26 0.445 1.986 -3.221 1.00 0.00 C ATOM 706 CE2 TYR B 26 -0.838 1.123 -5.092 1.00 0.00 C ATOM 707 CZ TYR B 26 -0.430 2.200 -4.296 1.00 0.00 C ATOM 708 OH TYR B 26 -0.888 3.473 -4.569 1.00 0.00 O ATOM 0 H TYR B 26 1.232 -4.140 -2.702 1.00 0.00 H new ATOM 0 HA TYR B 26 1.097 -1.703 -1.297 1.00 0.00 H new ATOM 0 HB2 TYR B 26 2.094 -1.792 -3.487 1.00 0.00 H new ATOM 0 HB3 TYR B 26 0.647 -2.469 -4.209 1.00 0.00 H new ATOM 0 HD1 TYR B 26 1.583 0.528 -2.116 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -0.687 -0.998 -5.430 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.761 2.817 -2.607 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.512 1.288 -5.920 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.484 3.446 -5.346 1.00 0.00 H new