USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 0.591 K(o=0.82,f=0.22) USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0.227 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 99:sc= 0.0924 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0251 X(o=-0.025,f=-0.025) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0979 K(o=-0.098,f=-2.6!) USER MOD Single : B 4 GLN : amide:sc= -0.0345 K(o=-0.034,f=-0.56) USER MOD Single : B 5 HIS : no HE2:sc= 0.819 K(o=0.82,f=-2.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 1.11 K(o=1.1,f=-3.4!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.300 7.970 -6.145 1.00 0.00 N ATOM 30 CA VAL A 3 -1.623 8.096 -7.455 1.00 0.00 C ATOM 31 C VAL A 3 -0.404 9.023 -7.386 1.00 0.00 C ATOM 32 O VAL A 3 0.667 8.628 -7.832 1.00 0.00 O ATOM 33 CB VAL A 3 -2.584 8.547 -8.583 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.857 8.798 -9.918 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.667 7.488 -8.842 1.00 0.00 C ATOM 0 HA VAL A 3 -1.274 7.094 -7.705 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.026 9.480 -8.233 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.579 9.112 -10.672 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.110 9.580 -9.784 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.367 7.880 -10.244 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.328 7.830 -9.638 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.196 6.551 -9.139 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.247 7.330 -7.932 1.00 0.00 H new ATOM 45 N GLU A 4 -0.530 10.217 -6.792 1.00 0.00 N ATOM 46 CA GLU A 4 0.570 11.194 -6.700 1.00 0.00 C ATOM 47 C GLU A 4 1.794 10.638 -5.944 1.00 0.00 C ATOM 48 O GLU A 4 2.935 10.919 -6.320 1.00 0.00 O ATOM 49 CB GLU A 4 0.041 12.479 -6.035 1.00 0.00 C ATOM 50 CG GLU A 4 1.065 13.623 -6.039 1.00 0.00 C ATOM 51 CD GLU A 4 0.480 14.908 -5.441 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.367 15.012 -4.197 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.135 15.830 -6.217 1.00 0.00 O ATOM 0 H GLU A 4 -1.397 10.536 -6.360 1.00 0.00 H new ATOM 0 HA GLU A 4 0.918 11.416 -7.709 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.861 12.805 -6.553 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.244 12.258 -5.006 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.946 13.325 -5.471 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.394 13.814 -7.061 1.00 0.00 H new ATOM 60 N GLN A 5 1.572 9.811 -4.915 1.00 0.00 N ATOM 61 CA GLN A 5 2.641 9.239 -4.096 1.00 0.00 C ATOM 62 C GLN A 5 3.442 8.176 -4.857 1.00 0.00 C ATOM 63 O GLN A 5 4.643 8.067 -4.627 1.00 0.00 O ATOM 64 CB GLN A 5 2.038 8.679 -2.791 1.00 0.00 C ATOM 65 CG GLN A 5 3.050 8.026 -1.832 1.00 0.00 C ATOM 66 CD GLN A 5 4.157 8.975 -1.352 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.011 9.697 -0.368 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.284 9.025 -2.029 1.00 0.00 N ATOM 0 H GLN A 5 0.638 9.520 -4.628 1.00 0.00 H new ATOM 0 HA GLN A 5 3.351 10.028 -3.847 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.533 9.489 -2.265 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.277 7.942 -3.048 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.515 7.639 -0.964 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.509 7.172 -2.330 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.414 8.430 -2.847 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.027 9.659 -1.736 1.00 0.00 H new ATOM 77 N CYS A 6 2.827 7.412 -5.765 1.00 0.00 N ATOM 78 CA CYS A 6 3.562 6.422 -6.564 1.00 0.00 C ATOM 79 C CYS A 6 4.010 6.934 -7.945 1.00 0.00 C ATOM 80 O CYS A 6 4.944 6.382 -8.520 1.00 0.00 O ATOM 81 CB CYS A 6 2.745 5.132 -6.678 1.00 0.00 C ATOM 82 SG CYS A 6 3.787 3.650 -6.671 1.00 0.00 S ATOM 0 H CYS A 6 1.828 7.458 -5.966 1.00 0.00 H new ATOM 0 HA CYS A 6 4.490 6.217 -6.030 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.038 5.079 -5.850 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.159 5.156 -7.597 1.00 0.00 H new ATOM 87 N CYS A 7 3.360 7.974 -8.480 1.00 0.00 N ATOM 88 CA CYS A 7 3.570 8.483 -9.846 1.00 0.00 C ATOM 89 C CYS A 7 4.463 9.731 -9.890 1.00 0.00 C ATOM 90 O CYS A 7 5.477 9.726 -10.598 1.00 0.00 O ATOM 91 CB CYS A 7 2.205 8.782 -10.482 1.00 0.00 C ATOM 92 SG CYS A 7 2.271 9.372 -12.193 1.00 0.00 S ATOM 0 H CYS A 7 2.655 8.500 -7.964 1.00 0.00 H new ATOM 0 HA CYS A 7 4.094 7.712 -10.410 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.599 7.876 -10.449 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.694 9.530 -9.875 1.00 0.00 H new ATOM 97 N THR A 8 4.090 10.791 -9.157 1.00 0.00 N ATOM 98 CA THR A 8 4.812 12.078 -9.115 1.00 0.00 C ATOM 99 C THR A 8 5.997 11.977 -8.162 1.00 0.00 C ATOM 100 O THR A 8 7.117 12.322 -8.527 1.00 0.00 O ATOM 101 CB THR A 8 3.863 13.217 -8.724 1.00 0.00 C ATOM 102 OG1 THR A 8 2.734 13.167 -9.574 1.00 0.00 O ATOM 103 CG2 THR A 8 4.523 14.587 -8.883 1.00 0.00 C ATOM 0 H THR A 8 3.261 10.780 -8.563 1.00 0.00 H new ATOM 0 HA THR A 8 5.198 12.306 -10.109 1.00 0.00 H new ATOM 0 HB THR A 8 3.588 13.089 -7.677 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.114 13.888 -9.337 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.817 15.366 -8.596 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.405 14.642 -8.244 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.818 14.730 -9.922 1.00 0.00 H new ATOM 111 N SER A 9 5.760 11.435 -6.970 1.00 0.00 N ATOM 112 CA SER A 9 6.803 10.800 -6.159 1.00 0.00 C ATOM 113 C SER A 9 6.993 9.321 -6.589 1.00 0.00 C ATOM 114 O SER A 9 6.651 8.947 -7.714 1.00 0.00 O ATOM 115 CB SER A 9 6.454 10.981 -4.670 1.00 0.00 C ATOM 116 OG SER A 9 7.524 10.606 -3.809 1.00 0.00 O ATOM 0 H SER A 9 4.837 11.422 -6.535 1.00 0.00 H new ATOM 0 HA SER A 9 7.770 11.277 -6.321 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.192 12.023 -4.486 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.574 10.384 -4.431 1.00 0.00 H new ATOM 0 HG SER A 9 7.255 10.740 -2.876 1.00 0.00 H new ATOM 122 N ILE A 10 7.550 8.465 -5.727 1.00 0.00 N ATOM 123 CA ILE A 10 7.773 7.034 -5.979 1.00 0.00 C ATOM 124 C ILE A 10 7.220 6.160 -4.849 1.00 0.00 C ATOM 125 O ILE A 10 7.219 6.553 -3.681 1.00 0.00 O ATOM 126 CB ILE A 10 9.274 6.740 -6.224 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.185 7.158 -5.043 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.717 7.383 -7.547 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.674 6.856 -5.261 1.00 0.00 C ATOM 0 H ILE A 10 7.869 8.757 -4.803 1.00 0.00 H new ATOM 0 HA ILE A 10 7.223 6.777 -6.884 1.00 0.00 H new ATOM 0 HB ILE A 10 9.388 5.658 -6.297 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.064 8.227 -4.866 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.850 6.646 -4.141 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.773 7.175 -7.717 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.129 6.970 -8.367 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.563 8.461 -7.497 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.242 7.179 -4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.810 5.784 -5.407 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.028 7.390 -6.143 1.00 0.00 H new ATOM 141 N CYS A 11 6.806 4.935 -5.188 1.00 0.00 N ATOM 142 CA CYS A 11 6.436 3.894 -4.216 1.00 0.00 C ATOM 143 C CYS A 11 6.822 2.490 -4.699 1.00 0.00 C ATOM 144 O CYS A 11 7.200 2.306 -5.857 1.00 0.00 O ATOM 145 CB CYS A 11 4.949 4.003 -3.822 1.00 0.00 C ATOM 146 SG CYS A 11 3.742 3.007 -4.742 1.00 0.00 S ATOM 0 H CYS A 11 6.716 4.632 -6.158 1.00 0.00 H new ATOM 0 HA CYS A 11 7.017 4.067 -3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.864 3.739 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.656 5.049 -3.913 1.00 0.00 H new ATOM 151 N SER A 12 6.792 1.505 -3.805 1.00 0.00 N ATOM 152 CA SER A 12 7.255 0.131 -4.074 1.00 0.00 C ATOM 153 C SER A 12 6.137 -0.909 -3.931 1.00 0.00 C ATOM 154 O SER A 12 5.092 -0.632 -3.345 1.00 0.00 O ATOM 155 CB SER A 12 8.414 -0.226 -3.136 1.00 0.00 C ATOM 156 OG SER A 12 9.178 -1.277 -3.707 1.00 0.00 O ATOM 0 H SER A 12 6.441 1.633 -2.856 1.00 0.00 H new ATOM 0 HA SER A 12 7.590 0.107 -5.111 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.044 0.648 -2.970 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.028 -0.530 -2.163 1.00 0.00 H new ATOM 0 HG SER A 12 9.973 -0.904 -4.143 1.00 0.00 H new ATOM 162 N LEU A 13 6.377 -2.138 -4.405 1.00 0.00 N ATOM 163 CA LEU A 13 5.426 -3.254 -4.353 1.00 0.00 C ATOM 164 C LEU A 13 4.994 -3.574 -2.913 1.00 0.00 C ATOM 165 O LEU A 13 3.830 -3.867 -2.647 1.00 0.00 O ATOM 166 CB LEU A 13 6.067 -4.486 -5.022 1.00 0.00 C ATOM 167 CG LEU A 13 6.597 -4.280 -6.459 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.087 -5.626 -7.011 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.556 -3.674 -7.415 1.00 0.00 C ATOM 0 H LEU A 13 7.261 -2.390 -4.847 1.00 0.00 H new ATOM 0 HA LEU A 13 4.523 -2.969 -4.892 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.893 -4.825 -4.397 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.330 -5.289 -5.040 1.00 0.00 H new ATOM 0 HG LEU A 13 7.414 -3.561 -6.399 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.463 -5.488 -8.025 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.886 -6.010 -6.377 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.261 -6.337 -7.023 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.996 -3.557 -8.405 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.691 -4.335 -7.478 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.242 -2.700 -7.040 1.00 0.00 H new ATOM 181 N TYR A 14 5.915 -3.435 -1.962 1.00 0.00 N ATOM 182 CA TYR A 14 5.649 -3.558 -0.524 1.00 0.00 C ATOM 183 C TYR A 14 4.652 -2.507 0.011 1.00 0.00 C ATOM 184 O TYR A 14 3.890 -2.783 0.940 1.00 0.00 O ATOM 185 CB TYR A 14 6.986 -3.435 0.219 1.00 0.00 C ATOM 186 CG TYR A 14 8.013 -4.480 -0.172 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.840 -5.821 0.223 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.130 -4.123 -0.954 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.772 -6.803 -0.164 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.070 -5.099 -1.340 1.00 0.00 C ATOM 191 CZ TYR A 14 9.893 -6.446 -0.947 1.00 0.00 C ATOM 192 OH TYR A 14 10.806 -7.386 -1.320 1.00 0.00 O ATOM 0 H TYR A 14 6.892 -3.229 -2.171 1.00 0.00 H new ATOM 0 HA TYR A 14 5.182 -4.528 -0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.402 -2.445 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.801 -3.507 1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.988 -6.097 0.826 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.266 -3.096 -1.259 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.630 -7.830 0.138 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.926 -4.818 -1.936 1.00 0.00 H new ATOM 0 HH TYR A 14 11.510 -6.964 -1.856 1.00 0.00 H new ATOM 202 N GLN A 15 4.633 -1.317 -0.596 1.00 0.00 N ATOM 203 CA GLN A 15 3.673 -0.247 -0.292 1.00 0.00 C ATOM 204 C GLN A 15 2.351 -0.466 -1.042 1.00 0.00 C ATOM 205 O GLN A 15 1.295 -0.186 -0.480 1.00 0.00 O ATOM 206 CB GLN A 15 4.270 1.134 -0.633 1.00 0.00 C ATOM 207 CG GLN A 15 5.624 1.432 0.039 1.00 0.00 C ATOM 208 CD GLN A 15 5.577 1.316 1.565 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.018 0.338 2.153 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.017 2.282 2.267 1.00 0.00 N ATOM 0 H GLN A 15 5.297 -1.063 -1.327 1.00 0.00 H new ATOM 0 HA GLN A 15 3.464 -0.275 0.777 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.392 1.205 -1.714 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.557 1.905 -0.341 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.374 0.743 -0.349 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.944 2.438 -0.233 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.644 3.105 1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.957 2.206 3.282 1.00 0.00 H new ATOM 219 N LEU A 16 2.374 -1.026 -2.259 1.00 0.00 N ATOM 220 CA LEU A 16 1.162 -1.451 -2.972 1.00 0.00 C ATOM 221 C LEU A 16 0.421 -2.556 -2.208 1.00 0.00 C ATOM 222 O LEU A 16 -0.810 -2.549 -2.179 1.00 0.00 O ATOM 223 CB LEU A 16 1.503 -1.911 -4.402 1.00 0.00 C ATOM 224 CG LEU A 16 2.138 -0.849 -5.322 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.241 -1.414 -6.744 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.362 0.472 -5.357 1.00 0.00 C ATOM 0 H LEU A 16 3.235 -1.197 -2.778 1.00 0.00 H new ATOM 0 HA LEU A 16 0.497 -0.590 -3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.184 -2.760 -4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.589 -2.271 -4.874 1.00 0.00 H new ATOM 0 HG LEU A 16 3.123 -0.623 -4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.689 -0.668 -7.400 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.862 -2.310 -6.735 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.245 -1.666 -7.108 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.865 1.172 -6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.350 0.290 -5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.318 0.895 -4.353 1.00 0.00 H new ATOM 238 N GLU A 17 1.146 -3.468 -1.554 1.00 0.00 N ATOM 239 CA GLU A 17 0.553 -4.558 -0.769 1.00 0.00 C ATOM 240 C GLU A 17 -0.277 -4.063 0.435 1.00 0.00 C ATOM 241 O GLU A 17 -1.249 -4.711 0.825 1.00 0.00 O ATOM 242 CB GLU A 17 1.646 -5.553 -0.342 1.00 0.00 C ATOM 243 CG GLU A 17 1.026 -6.816 0.277 1.00 0.00 C ATOM 244 CD GLU A 17 1.992 -8.005 0.336 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.136 -7.855 0.824 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.575 -9.117 -0.069 1.00 0.00 O ATOM 0 H GLU A 17 2.166 -3.472 -1.553 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.159 -5.072 -1.415 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.252 -5.826 -1.206 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.313 -5.080 0.379 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.683 -6.586 1.286 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.147 -7.101 -0.301 1.00 0.00 H new ATOM 253 N ASN A 18 0.044 -2.889 0.992 1.00 0.00 N ATOM 254 CA ASN A 18 -0.736 -2.249 2.064 1.00 0.00 C ATOM 255 C ASN A 18 -2.199 -1.951 1.658 1.00 0.00 C ATOM 256 O ASN A 18 -3.084 -1.884 2.512 1.00 0.00 O ATOM 257 CB ASN A 18 -0.018 -0.956 2.482 1.00 0.00 C ATOM 258 CG ASN A 18 -0.691 -0.265 3.663 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.615 -0.724 4.799 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.364 0.851 3.436 1.00 0.00 N ATOM 0 H ASN A 18 0.862 -2.349 0.709 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.796 -2.946 2.900 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.015 -1.187 2.742 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.012 -0.271 1.634 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.824 1.335 4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.423 1.227 2.490 1.00 0.00 H new ATOM 267 N TYR A 19 -2.458 -1.787 0.354 1.00 0.00 N ATOM 268 CA TYR A 19 -3.771 -1.474 -0.215 1.00 0.00 C ATOM 269 C TYR A 19 -4.569 -2.713 -0.681 1.00 0.00 C ATOM 270 O TYR A 19 -5.693 -2.564 -1.161 1.00 0.00 O ATOM 271 CB TYR A 19 -3.553 -0.472 -1.357 1.00 0.00 C ATOM 272 CG TYR A 19 -2.929 0.838 -0.909 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.614 1.676 -0.007 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.644 1.199 -1.356 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.009 2.860 0.464 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.034 2.382 -0.890 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.713 3.215 0.028 1.00 0.00 C ATOM 278 OH TYR A 19 -1.114 4.349 0.487 1.00 0.00 O ATOM 0 H TYR A 19 -1.732 -1.872 -0.357 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.394 -1.042 0.568 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.914 -0.929 -2.112 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.511 -0.264 -1.834 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.607 1.411 0.325 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.123 0.567 -2.059 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.537 3.496 1.159 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.047 2.652 -1.235 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.225 4.436 0.083 1.00 0.00 H new ATOM 288 N CYS A 20 -4.024 -3.927 -0.543 1.00 0.00 N ATOM 289 CA CYS A 20 -4.741 -5.170 -0.863 1.00 0.00 C ATOM 290 C CYS A 20 -5.925 -5.451 0.088 1.00 0.00 C ATOM 291 O CYS A 20 -5.927 -5.032 1.252 1.00 0.00 O ATOM 292 CB CYS A 20 -3.780 -6.363 -0.885 1.00 0.00 C ATOM 293 SG CYS A 20 -2.418 -6.250 -2.069 1.00 0.00 S ATOM 0 H CYS A 20 -3.073 -4.077 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.164 -5.030 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.360 -6.486 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.353 -7.264 -1.103 1.00 0.00 H new ATOM 352 N ASN B 3 11.296 1.002 -4.723 1.00 0.00 N ATOM 353 CA ASN B 3 10.509 2.154 -5.155 1.00 0.00 C ATOM 354 C ASN B 3 10.711 2.519 -6.638 1.00 0.00 C ATOM 355 O ASN B 3 11.833 2.556 -7.147 1.00 0.00 O ATOM 356 CB ASN B 3 10.672 3.373 -4.243 1.00 0.00 C ATOM 357 CG ASN B 3 10.384 3.102 -2.772 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.236 3.060 -2.347 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.406 2.925 -1.956 1.00 0.00 N ATOM 0 HA ASN B 3 9.473 1.828 -5.060 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.691 3.749 -4.338 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.007 4.163 -4.591 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.243 2.752 -0.964 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.359 2.961 -2.317 1.00 0.00 H new ATOM 366 N GLN B 4 9.606 2.797 -7.335 1.00 0.00 N ATOM 367 CA GLN B 4 9.555 3.149 -8.756 1.00 0.00 C ATOM 368 C GLN B 4 8.516 4.256 -8.998 1.00 0.00 C ATOM 369 O GLN B 4 7.665 4.518 -8.146 1.00 0.00 O ATOM 370 CB GLN B 4 9.187 1.897 -9.585 1.00 0.00 C ATOM 371 CG GLN B 4 10.276 0.812 -9.641 1.00 0.00 C ATOM 372 CD GLN B 4 11.575 1.245 -10.334 1.00 0.00 C ATOM 373 OE1 GLN B 4 11.668 2.281 -10.983 1.00 0.00 O ATOM 374 NE2 GLN B 4 12.627 0.455 -10.244 1.00 0.00 N ATOM 0 H GLN B 4 8.681 2.782 -6.905 1.00 0.00 H new ATOM 0 HA GLN B 4 10.534 3.517 -9.064 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.279 1.459 -9.170 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.954 2.209 -10.603 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.510 0.498 -8.624 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.876 -0.059 -10.160 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.570 -0.411 -9.709 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.498 0.710 -10.710 1.00 0.00 H new ATOM 383 N HIS B 5 8.547 4.873 -10.182 1.00 0.00 N ATOM 384 CA HIS B 5 7.438 5.691 -10.680 1.00 0.00 C ATOM 385 C HIS B 5 6.414 4.767 -11.368 1.00 0.00 C ATOM 386 O HIS B 5 6.721 4.131 -12.380 1.00 0.00 O ATOM 387 CB HIS B 5 7.940 6.753 -11.677 1.00 0.00 C ATOM 388 CG HIS B 5 8.751 7.871 -11.073 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.255 8.991 -10.446 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.113 8.004 -11.111 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.291 9.780 -10.116 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.456 9.222 -10.503 1.00 0.00 N ATOM 0 H HIS B 5 9.340 4.820 -10.821 1.00 0.00 H new ATOM 0 HA HIS B 5 6.973 6.212 -9.843 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.544 6.257 -12.437 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.079 7.185 -12.186 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.271 9.188 -10.263 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.806 7.293 -11.536 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.203 10.730 -9.610 1.00 0.00 H new ATOM 400 N LEU B 6 5.198 4.701 -10.826 1.00 0.00 N ATOM 401 CA LEU B 6 4.079 3.902 -11.330 1.00 0.00 C ATOM 402 C LEU B 6 2.829 4.788 -11.373 1.00 0.00 C ATOM 403 O LEU B 6 2.470 5.412 -10.375 1.00 0.00 O ATOM 404 CB LEU B 6 3.871 2.683 -10.411 1.00 0.00 C ATOM 405 CG LEU B 6 5.027 1.655 -10.366 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.758 0.626 -9.255 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.191 0.923 -11.706 1.00 0.00 C ATOM 0 H LEU B 6 4.954 5.226 -9.986 1.00 0.00 H new ATOM 0 HA LEU B 6 4.284 3.536 -12.336 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.694 3.044 -9.398 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.965 2.166 -10.728 1.00 0.00 H new ATOM 0 HG LEU B 6 5.949 2.200 -10.163 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.573 -0.098 -9.224 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.690 1.137 -8.295 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.820 0.108 -9.458 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.012 0.210 -11.633 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.270 0.392 -11.945 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.407 1.647 -12.492 1.00 0.00 H new ATOM 419 N CYS B 7 2.176 4.859 -12.533 1.00 0.00 N ATOM 420 CA CYS B 7 1.124 5.830 -12.843 1.00 0.00 C ATOM 421 C CYS B 7 -0.103 5.158 -13.468 1.00 0.00 C ATOM 422 O CYS B 7 0.031 4.220 -14.254 1.00 0.00 O ATOM 423 CB CYS B 7 1.687 6.866 -13.827 1.00 0.00 C ATOM 424 SG CYS B 7 3.104 7.844 -13.251 1.00 0.00 S ATOM 0 H CYS B 7 2.370 4.224 -13.307 1.00 0.00 H new ATOM 0 HA CYS B 7 0.809 6.304 -11.914 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.980 6.346 -14.739 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.885 7.553 -14.095 1.00 0.00 H new ATOM 429 N GLY B 8 -1.292 5.666 -13.137 1.00 0.00 N ATOM 430 CA GLY B 8 -2.555 5.403 -13.843 1.00 0.00 C ATOM 431 C GLY B 8 -2.879 3.917 -14.021 1.00 0.00 C ATOM 432 O GLY B 8 -2.917 3.150 -13.061 1.00 0.00 O ATOM 0 H GLY B 8 -1.410 6.295 -12.342 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.369 5.878 -13.296 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.514 5.874 -14.825 1.00 0.00 H new ATOM 436 N SER B 9 -3.100 3.506 -15.266 1.00 0.00 N ATOM 437 CA SER B 9 -3.362 2.115 -15.653 1.00 0.00 C ATOM 438 C SER B 9 -2.235 1.165 -15.210 1.00 0.00 C ATOM 439 O SER B 9 -2.510 0.102 -14.668 1.00 0.00 O ATOM 440 CB SER B 9 -3.571 2.041 -17.173 1.00 0.00 C ATOM 441 OG SER B 9 -2.518 2.693 -17.879 1.00 0.00 O ATOM 0 H SER B 9 -3.103 4.147 -16.060 1.00 0.00 H new ATOM 0 HA SER B 9 -4.266 1.785 -15.142 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.626 0.997 -17.483 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.524 2.502 -17.433 1.00 0.00 H new ATOM 0 HG SER B 9 -2.680 2.626 -18.843 1.00 0.00 H new ATOM 447 N HIS B 10 -0.966 1.553 -15.339 1.00 0.00 N ATOM 448 CA HIS B 10 0.166 0.729 -14.902 1.00 0.00 C ATOM 449 C HIS B 10 0.259 0.611 -13.368 1.00 0.00 C ATOM 450 O HIS B 10 0.666 -0.436 -12.860 1.00 0.00 O ATOM 451 CB HIS B 10 1.459 1.285 -15.518 1.00 0.00 C ATOM 452 CG HIS B 10 1.480 1.248 -17.028 1.00 0.00 C ATOM 453 ND1 HIS B 10 0.901 0.296 -17.841 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.112 2.144 -17.850 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.171 0.612 -19.117 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.914 1.735 -19.179 1.00 0.00 N ATOM 0 H HIS B 10 -0.692 2.446 -15.749 1.00 0.00 H new ATOM 0 HA HIS B 10 0.010 -0.289 -15.258 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.594 2.315 -15.187 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.306 0.714 -15.138 1.00 0.00 H new ATOM 0 HD1 HIS B 10 0.360 -0.510 -17.526 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.666 3.014 -17.531 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.839 0.046 -19.975 1.00 0.00 H new ATOM 464 N LEU B 11 -0.189 1.627 -12.617 1.00 0.00 N ATOM 465 CA LEU B 11 -0.357 1.539 -11.159 1.00 0.00 C ATOM 466 C LEU B 11 -1.509 0.595 -10.787 1.00 0.00 C ATOM 467 O LEU B 11 -1.340 -0.243 -9.903 1.00 0.00 O ATOM 468 CB LEU B 11 -0.529 2.956 -10.581 1.00 0.00 C ATOM 469 CG LEU B 11 -0.701 3.035 -9.053 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.458 2.384 -8.288 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.793 4.507 -8.635 1.00 0.00 C ATOM 0 H LEU B 11 -0.446 2.535 -13.004 1.00 0.00 H new ATOM 0 HA LEU B 11 0.536 1.103 -10.712 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.340 3.552 -10.862 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.398 3.418 -11.051 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.611 2.489 -8.804 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.281 2.471 -7.216 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.528 1.331 -8.560 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.391 2.887 -8.543 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.915 4.571 -7.554 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.119 5.026 -8.929 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.649 4.972 -9.125 1.00 0.00 H new ATOM 483 N VAL B 12 -2.640 0.675 -11.490 1.00 0.00 N ATOM 484 CA VAL B 12 -3.776 -0.259 -11.335 1.00 0.00 C ATOM 485 C VAL B 12 -3.367 -1.710 -11.653 1.00 0.00 C ATOM 486 O VAL B 12 -3.744 -2.624 -10.918 1.00 0.00 O ATOM 487 CB VAL B 12 -4.989 0.190 -12.186 1.00 0.00 C ATOM 488 CG1 VAL B 12 -6.107 -0.865 -12.290 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.611 1.472 -11.613 1.00 0.00 C ATOM 0 H VAL B 12 -2.803 1.396 -12.193 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.080 -0.234 -10.289 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.584 0.353 -13.185 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.920 -0.474 -12.902 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.711 -1.771 -12.748 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.482 -1.097 -11.293 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.461 1.769 -12.226 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.946 1.289 -10.592 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.867 2.269 -11.613 1.00 0.00 H new ATOM 499 N GLU B 13 -2.566 -1.928 -12.702 1.00 0.00 N ATOM 500 CA GLU B 13 -1.989 -3.227 -13.044 1.00 0.00 C ATOM 501 C GLU B 13 -1.032 -3.725 -11.949 1.00 0.00 C ATOM 502 O GLU B 13 -1.140 -4.872 -11.527 1.00 0.00 O ATOM 503 CB GLU B 13 -1.244 -3.139 -14.384 1.00 0.00 C ATOM 504 CG GLU B 13 -2.182 -3.090 -15.599 1.00 0.00 C ATOM 505 CD GLU B 13 -1.394 -2.954 -16.912 1.00 0.00 C ATOM 506 OE1 GLU B 13 -0.704 -1.926 -17.114 1.00 0.00 O ATOM 507 OE2 GLU B 13 -1.462 -3.878 -17.759 1.00 0.00 O ATOM 0 H GLU B 13 -2.297 -1.187 -13.350 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.808 -3.941 -13.129 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.614 -2.249 -14.384 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.581 -3.999 -14.480 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -2.788 -3.995 -15.629 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -2.869 -2.250 -15.497 1.00 0.00 H new ATOM 514 N ALA B 14 -0.128 -2.876 -11.450 1.00 0.00 N ATOM 515 CA ALA B 14 0.812 -3.242 -10.390 1.00 0.00 C ATOM 516 C ALA B 14 0.085 -3.649 -9.090 1.00 0.00 C ATOM 517 O ALA B 14 0.403 -4.695 -8.520 1.00 0.00 O ATOM 518 CB ALA B 14 1.790 -2.078 -10.174 1.00 0.00 C ATOM 0 H ALA B 14 -0.029 -1.913 -11.772 1.00 0.00 H new ATOM 0 HA ALA B 14 1.376 -4.123 -10.696 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.497 -2.338 -9.386 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.333 -1.883 -11.099 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.235 -1.186 -9.884 1.00 0.00 H new ATOM 524 N LEU B 15 -0.930 -2.886 -8.667 1.00 0.00 N ATOM 525 CA LEU B 15 -1.803 -3.227 -7.538 1.00 0.00 C ATOM 526 C LEU B 15 -2.442 -4.607 -7.733 1.00 0.00 C ATOM 527 O LEU B 15 -2.255 -5.493 -6.903 1.00 0.00 O ATOM 528 CB LEU B 15 -2.875 -2.128 -7.382 1.00 0.00 C ATOM 529 CG LEU B 15 -2.349 -0.851 -6.701 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.248 0.349 -7.024 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.286 -1.029 -5.175 1.00 0.00 C ATOM 0 H LEU B 15 -1.172 -1.999 -9.108 1.00 0.00 H new ATOM 0 HA LEU B 15 -1.210 -3.278 -6.625 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.267 -1.871 -8.366 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.708 -2.524 -6.801 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.346 -0.667 -7.085 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.857 1.240 -6.532 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.268 0.509 -8.102 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.259 0.152 -6.668 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.911 -0.114 -4.717 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.284 -1.244 -4.792 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.618 -1.856 -4.932 1.00 0.00 H new ATOM 543 N TYR B 16 -3.119 -4.834 -8.865 1.00 0.00 N ATOM 544 CA TYR B 16 -3.730 -6.130 -9.193 1.00 0.00 C ATOM 545 C TYR B 16 -2.725 -7.294 -9.160 1.00 0.00 C ATOM 546 O TYR B 16 -3.022 -8.354 -8.611 1.00 0.00 O ATOM 547 CB TYR B 16 -4.408 -6.026 -10.568 1.00 0.00 C ATOM 548 CG TYR B 16 -4.956 -7.342 -11.085 1.00 0.00 C ATOM 549 CD1 TYR B 16 -6.079 -7.930 -10.472 1.00 0.00 C ATOM 550 CD2 TYR B 16 -4.321 -7.997 -12.162 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.566 -9.172 -10.926 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.804 -9.233 -12.622 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.929 -9.830 -12.004 1.00 0.00 C ATOM 554 OH TYR B 16 -6.391 -11.032 -12.452 1.00 0.00 O ATOM 0 H TYR B 16 -3.260 -4.123 -9.582 1.00 0.00 H new ATOM 0 HA TYR B 16 -4.470 -6.357 -8.426 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -5.222 -5.304 -10.507 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.689 -5.635 -11.288 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.569 -7.427 -9.651 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.461 -7.546 -12.634 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.425 -9.621 -10.451 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.316 -9.729 -13.448 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.835 -11.338 -13.199 1.00 0.00 H new ATOM 564 N LEU B 17 -1.516 -7.093 -9.696 1.00 0.00 N ATOM 565 CA LEU B 17 -0.463 -8.118 -9.765 1.00 0.00 C ATOM 566 C LEU B 17 0.219 -8.380 -8.417 1.00 0.00 C ATOM 567 O LEU B 17 0.570 -9.524 -8.129 1.00 0.00 O ATOM 568 CB LEU B 17 0.565 -7.727 -10.845 1.00 0.00 C ATOM 569 CG LEU B 17 0.033 -7.808 -12.295 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.040 -7.147 -13.247 1.00 0.00 C ATOM 571 CD2 LEU B 17 -0.216 -9.257 -12.743 1.00 0.00 C ATOM 0 H LEU B 17 -1.235 -6.200 -10.101 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.941 -9.059 -10.037 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.906 -6.710 -10.653 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.435 -8.378 -10.753 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.922 -7.284 -12.325 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.666 -7.204 -14.269 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.174 -6.102 -12.967 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.997 -7.665 -13.182 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.589 -9.262 -13.767 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.717 -9.819 -12.693 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.953 -9.719 -12.086 1.00 0.00 H new ATOM 583 N VAL B 18 0.362 -7.362 -7.570 1.00 0.00 N ATOM 584 CA VAL B 18 0.852 -7.504 -6.185 1.00 0.00 C ATOM 585 C VAL B 18 -0.177 -8.234 -5.320 1.00 0.00 C ATOM 586 O VAL B 18 0.176 -9.133 -4.558 1.00 0.00 O ATOM 587 CB VAL B 18 1.215 -6.130 -5.570 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.398 -6.155 -4.043 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.527 -5.617 -6.187 1.00 0.00 C ATOM 0 H VAL B 18 0.140 -6.399 -7.822 1.00 0.00 H new ATOM 0 HA VAL B 18 1.763 -8.103 -6.214 1.00 0.00 H new ATOM 0 HB VAL B 18 0.371 -5.478 -5.793 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.651 -5.155 -3.690 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.472 -6.483 -3.571 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.201 -6.845 -3.784 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.780 -4.650 -5.752 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.328 -6.328 -5.982 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.405 -5.509 -7.265 1.00 0.00 H new ATOM 599 N CYS B 19 -1.456 -7.873 -5.448 1.00 0.00 N ATOM 600 CA CYS B 19 -2.528 -8.429 -4.620 1.00 0.00 C ATOM 601 C CYS B 19 -2.945 -9.847 -5.046 1.00 0.00 C ATOM 602 O CYS B 19 -3.235 -10.675 -4.182 1.00 0.00 O ATOM 603 CB CYS B 19 -3.696 -7.434 -4.598 1.00 0.00 C ATOM 604 SG CYS B 19 -3.270 -5.824 -3.869 1.00 0.00 S ATOM 0 H CYS B 19 -1.778 -7.186 -6.130 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.159 -8.560 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -4.049 -7.279 -5.617 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.523 -7.870 -4.037 1.00 0.00 H new ATOM 609 N GLY B 20 -2.891 -10.158 -6.344 1.00 0.00 N ATOM 610 CA GLY B 20 -3.096 -11.506 -6.889 1.00 0.00 C ATOM 611 C GLY B 20 -4.545 -11.970 -6.742 1.00 0.00 C ATOM 612 O GLY B 20 -5.440 -11.432 -7.394 1.00 0.00 O ATOM 0 H GLY B 20 -2.699 -9.462 -7.065 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.817 -11.517 -7.943 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.437 -12.208 -6.377 1.00 0.00 H new ATOM 616 N GLU B 21 -4.776 -12.971 -5.889 1.00 0.00 N ATOM 617 CA GLU B 21 -6.114 -13.456 -5.530 1.00 0.00 C ATOM 618 C GLU B 21 -6.899 -12.427 -4.684 1.00 0.00 C ATOM 619 O GLU B 21 -8.132 -12.387 -4.732 1.00 0.00 O ATOM 620 CB GLU B 21 -5.957 -14.794 -4.785 1.00 0.00 C ATOM 621 CG GLU B 21 -7.287 -15.518 -4.532 1.00 0.00 C ATOM 622 CD GLU B 21 -7.046 -16.915 -3.937 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.918 -17.031 -2.694 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.984 -17.903 -4.704 1.00 0.00 O ATOM 0 H GLU B 21 -4.026 -13.477 -5.419 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.698 -13.602 -6.438 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.302 -15.447 -5.362 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -5.465 -14.612 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -7.902 -14.930 -3.851 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -7.841 -15.607 -5.467 1.00 0.00 H new ATOM 631 N ARG B 22 -6.192 -11.567 -3.933 1.00 0.00 N ATOM 632 CA ARG B 22 -6.772 -10.474 -3.137 1.00 0.00 C ATOM 633 C ARG B 22 -7.258 -9.335 -4.048 1.00 0.00 C ATOM 634 O ARG B 22 -6.708 -9.121 -5.134 1.00 0.00 O ATOM 635 CB ARG B 22 -5.731 -9.933 -2.140 1.00 0.00 C ATOM 636 CG ARG B 22 -5.183 -10.994 -1.164 1.00 0.00 C ATOM 637 CD ARG B 22 -3.950 -10.493 -0.398 1.00 0.00 C ATOM 638 NE ARG B 22 -2.764 -10.390 -1.273 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.533 -10.062 -0.890 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.221 -9.764 0.351 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.542 -10.026 -1.748 1.00 0.00 N ATOM 0 H ARG B 22 -5.176 -11.614 -3.861 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.626 -10.870 -2.587 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.899 -9.503 -2.698 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.181 -9.124 -1.565 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.963 -11.270 -0.454 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.923 -11.896 -1.718 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.165 -9.518 0.039 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.735 -11.171 0.428 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.902 -10.589 -2.264 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.940 -9.778 1.075 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.260 -9.519 0.591 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.708 -10.252 -2.729 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.395 -9.772 -1.435 1.00 0.00 H new ATOM 655 N GLY B 23 -8.243 -8.557 -3.586 1.00 0.00 N ATOM 656 CA GLY B 23 -8.653 -7.289 -4.215 1.00 0.00 C ATOM 657 C GLY B 23 -7.664 -6.163 -3.908 1.00 0.00 C ATOM 658 O GLY B 23 -6.634 -6.394 -3.272 1.00 0.00 O ATOM 0 H GLY B 23 -8.787 -8.790 -2.755 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.727 -7.425 -5.294 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.645 -7.010 -3.860 1.00 0.00 H new ATOM 662 N PHE B 24 -7.976 -4.936 -4.332 1.00 0.00 N ATOM 663 CA PHE B 24 -7.136 -3.759 -4.098 1.00 0.00 C ATOM 664 C PHE B 24 -7.931 -2.445 -4.051 1.00 0.00 C ATOM 665 O PHE B 24 -8.939 -2.280 -4.744 1.00 0.00 O ATOM 666 CB PHE B 24 -6.011 -3.692 -5.148 1.00 0.00 C ATOM 667 CG PHE B 24 -6.472 -3.459 -6.575 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.823 -4.554 -7.389 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.541 -2.151 -7.095 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.254 -4.342 -8.711 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.961 -1.941 -8.420 1.00 0.00 C ATOM 672 CZ PHE B 24 -7.321 -3.036 -9.226 1.00 0.00 C ATOM 0 H PHE B 24 -8.828 -4.730 -4.853 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.696 -3.875 -3.108 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.324 -2.893 -4.870 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.447 -4.624 -5.113 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.761 -5.558 -6.997 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.271 -1.309 -6.475 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.533 -5.182 -9.330 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.007 -0.939 -8.819 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.649 -2.873 -10.242 1.00 0.00 H new ATOM 682 N PHE B 25 -7.442 -1.502 -3.241 1.00 0.00 N ATOM 683 CA PHE B 25 -7.885 -0.115 -3.183 1.00 0.00 C ATOM 684 C PHE B 25 -7.078 0.754 -4.162 1.00 0.00 C ATOM 685 O PHE B 25 -5.882 0.541 -4.371 1.00 0.00 O ATOM 686 CB PHE B 25 -7.749 0.385 -1.734 1.00 0.00 C ATOM 687 CG PHE B 25 -8.099 1.847 -1.538 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.448 2.240 -1.452 1.00 0.00 C ATOM 689 CD2 PHE B 25 -7.081 2.820 -1.475 1.00 0.00 C ATOM 690 CE1 PHE B 25 -9.774 3.597 -1.279 1.00 0.00 C ATOM 691 CE2 PHE B 25 -7.409 4.177 -1.305 1.00 0.00 C ATOM 692 CZ PHE B 25 -8.756 4.566 -1.201 1.00 0.00 C ATOM 0 H PHE B 25 -6.692 -1.699 -2.579 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.930 -0.045 -3.485 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.392 -0.218 -1.093 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.724 0.222 -1.402 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.232 1.500 -1.519 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.046 2.523 -1.558 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.809 3.897 -1.206 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.627 4.920 -1.254 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.009 5.607 -1.061 1.00 0.00 H new