USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 330 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= 0.426 K(o=0.89,f=-1.1) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.463 K(o=0.89,f=-3.2!) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.171 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.221 K(o=-0.05,f=-2.7!) USER MOD Single : A 5 GLN : amide:sc= -0.0103 K(o=-0.01,f=-1.5!) USER MOD Single : A 8 THR OG1 : rot -33:sc= 0.0533 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 19 TYR OH : rot -159:sc= 0.0867 USER MOD Single : A 21 ASN : amide:sc= -0.175 K(o=-0.18,f=-2.4!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.289 K(o=0.29,f=-3.7!) USER MOD Single : B 5 HIS : no HE2:sc= -0.37 K(o=-0.37,f=-2.7) USER MOD Single : B 9 SER OG : rot -98:sc= 1.07 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.214 -0.319 -4.005 1.00 25.00 N ATOM 10 CA ILE A 2 0.894 -0.073 -5.407 1.00 25.00 C ATOM 11 C ILE A 2 -0.038 -1.142 -5.954 1.00 25.00 C ATOM 12 O ILE A 2 -0.908 -0.888 -6.749 1.00 25.00 O ATOM 13 CB ILE A 2 2.174 0.070 -6.288 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.816 0.829 -7.574 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.859 -1.320 -6.552 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.640 2.379 -7.342 1.00 25.00 C ATOM 0 HA ILE A 2 0.372 0.883 -5.452 1.00 25.00 H new ATOM 0 HB ILE A 2 2.923 0.654 -5.753 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.597 0.664 -8.317 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.893 0.421 -7.986 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.746 -1.177 -7.169 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.146 -1.770 -5.602 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.160 -1.978 -7.069 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.388 2.862 -8.286 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.840 2.551 -6.622 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.570 2.797 -6.958 1.00 25.00 H new ATOM 28 N VAL A 3 0.021 -2.319 -5.358 1.00 25.00 N ATOM 29 CA VAL A 3 -0.910 -3.406 -5.706 1.00 25.00 C ATOM 30 C VAL A 3 -2.360 -3.013 -5.320 1.00 25.00 C ATOM 31 O VAL A 3 -3.248 -3.098 -6.169 1.00 25.00 O ATOM 32 CB VAL A 3 -0.509 -4.693 -4.918 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.629 -5.740 -5.018 1.00 25.00 C ATOM 34 CG2 VAL A 3 0.833 -5.231 -5.405 1.00 25.00 C ATOM 0 H VAL A 3 0.697 -2.558 -4.632 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.860 -3.587 -6.780 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.383 -4.444 -3.864 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.341 -6.635 -4.466 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -2.547 -5.332 -4.595 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.794 -5.997 -6.064 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.092 -6.128 -4.842 1.00 25.00 H new ATOM 0 HG22 VAL A 3 0.764 -5.476 -6.465 1.00 25.00 H new ATOM 0 HG23 VAL A 3 1.604 -4.475 -5.257 1.00 25.00 H new ATOM 44 N GLU A 4 -2.534 -2.491 -4.139 1.00 25.00 N ATOM 45 CA GLU A 4 -3.814 -2.088 -3.675 1.00 25.00 C ATOM 46 C GLU A 4 -4.360 -0.902 -4.522 1.00 25.00 C ATOM 47 O GLU A 4 -5.549 -0.857 -4.841 1.00 25.00 O ATOM 48 CB GLU A 4 -3.738 -1.710 -2.216 1.00 25.00 C ATOM 49 CG GLU A 4 -5.099 -1.556 -1.531 1.00 25.00 C ATOM 50 CD GLU A 4 -4.960 -1.242 -0.083 1.00 25.00 C ATOM 51 OE1 GLU A 4 -4.163 -0.505 0.383 1.00 25.00 O ATOM 52 OE2 GLU A 4 -5.848 -1.845 0.643 1.00 25.00 O ATOM 0 H GLU A 4 -1.779 -2.335 -3.471 1.00 25.00 H new ATOM 0 HA GLU A 4 -4.504 -2.925 -3.785 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -3.162 -2.469 -1.686 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.190 -0.772 -2.124 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -5.665 -0.764 -2.021 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -5.671 -2.476 -1.649 1.00 25.00 H new ATOM 60 N GLN A 5 -3.501 0.004 -4.959 1.00 25.00 N ATOM 61 CA GLN A 5 -3.908 1.128 -5.796 1.00 25.00 C ATOM 62 C GLN A 5 -4.305 0.663 -7.234 1.00 25.00 C ATOM 63 O GLN A 5 -5.269 1.211 -7.781 1.00 25.00 O ATOM 64 CB GLN A 5 -2.786 2.154 -5.894 1.00 25.00 C ATOM 65 CG GLN A 5 -2.354 2.785 -4.530 1.00 25.00 C ATOM 66 CD GLN A 5 -1.370 3.938 -4.715 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.922 4.172 -5.787 1.00 25.00 O ATOM 68 NE2 GLN A 5 -1.045 4.656 -3.669 1.00 25.00 N ATOM 0 H GLN A 5 -2.504 -0.016 -4.746 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.781 1.580 -5.325 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.917 1.679 -6.350 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.101 2.953 -6.565 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.237 3.144 -4.002 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.899 2.017 -3.904 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -1.443 4.436 -2.756 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -0.394 5.435 -3.767 1.00 25.00 H new ATOM 77 N CYS A 6 -3.700 -0.370 -7.753 1.00 25.00 N ATOM 78 CA CYS A 6 -4.111 -0.928 -9.049 1.00 25.00 C ATOM 79 C CYS A 6 -5.261 -1.930 -8.982 1.00 25.00 C ATOM 80 O CYS A 6 -5.830 -2.312 -9.976 1.00 25.00 O ATOM 81 CB CYS A 6 -2.909 -1.575 -9.771 1.00 25.00 C ATOM 82 SG CYS A 6 -1.570 -0.377 -10.207 1.00 25.00 S ATOM 0 H CYS A 6 -2.919 -0.855 -7.312 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.486 -0.073 -9.612 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -2.492 -2.356 -9.135 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.261 -2.059 -10.682 1.00 25.00 H new ATOM 87 N CYS A 7 -5.645 -2.273 -7.762 1.00 25.00 N ATOM 88 CA CYS A 7 -6.814 -3.112 -7.538 1.00 25.00 C ATOM 89 C CYS A 7 -8.068 -2.271 -7.307 1.00 25.00 C ATOM 90 O CYS A 7 -9.105 -2.524 -7.911 1.00 25.00 O ATOM 91 CB CYS A 7 -6.542 -4.043 -6.368 1.00 25.00 C ATOM 92 SG CYS A 7 -7.398 -5.643 -6.433 1.00 25.00 S ATOM 0 H CYS A 7 -5.164 -1.983 -6.910 1.00 25.00 H new ATOM 0 HA CYS A 7 -7.001 -3.710 -8.430 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.469 -4.226 -6.313 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -6.827 -3.535 -5.447 1.00 25.00 H new ATOM 97 N THR A 8 -7.976 -1.279 -6.399 1.00 25.00 N ATOM 98 CA THR A 8 -9.122 -0.443 -6.031 1.00 25.00 C ATOM 99 C THR A 8 -9.419 0.570 -7.103 1.00 25.00 C ATOM 100 O THR A 8 -10.537 1.084 -7.165 1.00 25.00 O ATOM 101 CB THR A 8 -8.944 0.239 -4.633 1.00 25.00 C ATOM 102 OG1 THR A 8 -10.232 0.651 -4.177 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.989 1.444 -4.648 1.00 25.00 C ATOM 0 H THR A 8 -7.114 -1.041 -5.909 1.00 25.00 H new ATOM 0 HA THR A 8 -9.982 -1.106 -5.944 1.00 25.00 H new ATOM 0 HB THR A 8 -8.490 -0.492 -3.964 1.00 25.00 H new ATOM 0 HG1 THR A 8 -10.782 0.915 -4.944 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.917 1.863 -3.645 1.00 25.00 H new ATOM 0 HG22 THR A 8 -7.002 1.122 -4.979 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.371 2.202 -5.332 1.00 25.00 H new ATOM 111 N SER A 9 -8.467 0.839 -7.987 1.00 25.00 N ATOM 112 CA SER A 9 -8.685 1.764 -9.100 1.00 25.00 C ATOM 113 C SER A 9 -8.066 1.076 -10.323 1.00 25.00 C ATOM 114 O SER A 9 -7.619 -0.071 -10.185 1.00 25.00 O ATOM 115 CB SER A 9 -7.992 3.118 -8.870 1.00 25.00 C ATOM 116 OG SER A 9 -8.686 4.109 -9.605 1.00 25.00 O ATOM 0 H SER A 9 -7.533 0.430 -7.958 1.00 25.00 H new ATOM 0 HA SER A 9 -9.747 1.976 -9.219 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.989 3.366 -7.809 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.951 3.070 -9.189 1.00 25.00 H new ATOM 0 HG SER A 9 -8.257 4.979 -9.467 1.00 25.00 H new ATOM 122 N ILE A 10 -8.038 1.734 -11.484 1.00 25.00 N ATOM 123 CA ILE A 10 -7.479 1.115 -12.675 1.00 25.00 C ATOM 124 C ILE A 10 -6.201 1.829 -13.027 1.00 25.00 C ATOM 125 O ILE A 10 -6.202 3.040 -13.247 1.00 25.00 O ATOM 126 CB ILE A 10 -8.463 1.109 -13.898 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.666 0.197 -13.561 1.00 25.00 C ATOM 128 CG2 ILE A 10 -7.722 0.631 -15.235 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.888 0.271 -14.532 1.00 25.00 C ATOM 0 H ILE A 10 -8.392 2.681 -11.619 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.289 0.066 -12.448 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.820 2.122 -14.084 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -9.315 -0.835 -13.532 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.012 0.445 -12.557 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -8.429 0.637 -16.065 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -6.897 1.308 -15.456 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -7.335 -0.378 -15.095 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.666 -0.412 -14.191 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.280 1.288 -14.547 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.572 -0.011 -15.536 1.00 25.00 H new ATOM 141 N CYS A 11 -5.098 1.084 -13.093 1.00 25.00 N ATOM 142 CA CYS A 11 -3.809 1.645 -13.510 1.00 25.00 C ATOM 143 C CYS A 11 -3.697 1.588 -15.039 1.00 25.00 C ATOM 144 O CYS A 11 -3.717 0.525 -15.639 1.00 25.00 O ATOM 145 CB CYS A 11 -2.681 0.846 -12.843 1.00 25.00 C ATOM 146 SG CYS A 11 -2.534 1.211 -11.053 1.00 25.00 S ATOM 0 H CYS A 11 -5.069 0.091 -12.864 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.730 2.688 -13.202 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.863 -0.220 -12.980 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -1.736 1.074 -13.337 1.00 25.00 H new ATOM 151 N SER A 12 -3.693 2.749 -15.667 1.00 25.00 N ATOM 152 CA SER A 12 -3.658 2.834 -17.139 1.00 25.00 C ATOM 153 C SER A 12 -2.293 2.433 -17.657 1.00 25.00 C ATOM 154 O SER A 12 -1.318 2.299 -16.915 1.00 25.00 O ATOM 155 CB SER A 12 -3.898 4.279 -17.537 1.00 25.00 C ATOM 156 OG SER A 12 -4.031 5.089 -16.376 1.00 25.00 O ATOM 0 H SER A 12 -3.713 3.652 -15.194 1.00 25.00 H new ATOM 0 HA SER A 12 -4.417 2.170 -17.554 1.00 25.00 H new ATOM 0 HB2 SER A 12 -3.070 4.639 -18.148 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.799 4.352 -18.146 1.00 25.00 H new ATOM 0 HG SER A 12 -4.184 6.020 -16.642 1.00 25.00 H new ATOM 162 N LEU A 13 -2.195 2.357 -18.982 1.00 25.00 N ATOM 163 CA LEU A 13 -0.924 2.092 -19.702 1.00 25.00 C ATOM 164 C LEU A 13 0.238 2.977 -19.308 1.00 25.00 C ATOM 165 O LEU A 13 1.343 2.563 -19.198 1.00 25.00 O ATOM 166 CB LEU A 13 -1.170 2.377 -21.183 1.00 25.00 C ATOM 167 CG LEU A 13 -1.876 1.252 -21.932 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.317 1.794 -23.281 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.036 0.009 -22.083 1.00 25.00 C ATOM 0 H LEU A 13 -2.995 2.477 -19.603 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.655 1.064 -19.460 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.765 3.286 -21.272 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.213 2.574 -21.666 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.738 0.933 -21.345 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.826 1.009 -23.840 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.997 2.632 -23.132 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.444 2.130 -23.841 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.602 -0.749 -22.625 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.128 0.249 -22.636 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.770 -0.373 -21.097 1.00 25.00 H new ATOM 181 N TYR A 14 -0.086 4.249 -19.069 1.00 25.00 N ATOM 182 CA TYR A 14 0.920 5.224 -18.654 1.00 25.00 C ATOM 183 C TYR A 14 1.435 4.941 -17.259 1.00 25.00 C ATOM 184 O TYR A 14 2.610 4.952 -17.015 1.00 25.00 O ATOM 185 CB TYR A 14 0.300 6.661 -18.706 1.00 25.00 C ATOM 186 CG TYR A 14 -0.889 6.722 -19.657 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.690 6.696 -21.038 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.221 6.773 -19.174 1.00 25.00 C ATOM 189 CE1 TYR A 14 -1.779 6.662 -21.939 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.299 6.739 -20.054 1.00 25.00 C ATOM 191 CZ TYR A 14 -3.072 6.685 -21.433 1.00 25.00 C ATOM 192 OH TYR A 14 -4.121 6.656 -22.332 1.00 25.00 O ATOM 0 H TYR A 14 -1.030 4.625 -19.155 1.00 25.00 H new ATOM 0 HA TYR A 14 1.764 5.152 -19.340 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -0.017 6.958 -17.706 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.059 7.375 -19.025 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.318 6.702 -21.427 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.401 6.839 -18.111 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -1.608 6.619 -23.004 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.309 6.754 -19.672 1.00 25.00 H new ATOM 0 HH TYR A 14 -4.971 6.676 -21.844 1.00 25.00 H new ATOM 202 N GLN A 15 0.523 4.634 -16.346 1.00 25.00 N ATOM 203 CA GLN A 15 0.899 4.345 -14.992 1.00 25.00 C ATOM 204 C GLN A 15 1.731 3.091 -14.862 1.00 25.00 C ATOM 205 O GLN A 15 2.753 3.102 -14.132 1.00 25.00 O ATOM 206 CB GLN A 15 -0.301 4.320 -14.107 1.00 25.00 C ATOM 207 CG GLN A 15 -1.169 5.608 -14.174 1.00 25.00 C ATOM 208 CD GLN A 15 -2.222 5.637 -13.093 1.00 25.00 C ATOM 209 OE1 GLN A 15 -3.273 5.056 -13.240 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.944 6.299 -12.000 1.00 25.00 N ATOM 0 H GLN A 15 -0.479 4.582 -16.530 1.00 25.00 H new ATOM 0 HA GLN A 15 1.547 5.156 -14.660 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.920 3.464 -14.377 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.024 4.167 -13.078 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.527 6.483 -14.078 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -1.650 5.671 -15.150 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.048 6.778 -11.908 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.623 6.336 -11.240 1.00 25.00 H new ATOM 219 N LEU A 16 1.382 2.098 -15.663 1.00 25.00 N ATOM 220 CA LEU A 16 2.149 0.884 -15.711 1.00 25.00 C ATOM 221 C LEU A 16 3.554 1.189 -16.298 1.00 25.00 C ATOM 222 O LEU A 16 4.559 0.731 -15.738 1.00 25.00 O ATOM 223 CB LEU A 16 1.442 -0.215 -16.542 1.00 25.00 C ATOM 224 CG LEU A 16 0.037 -0.660 -16.032 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.697 -1.464 -17.145 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.087 -1.479 -14.722 1.00 25.00 C ATOM 0 H LEU A 16 0.573 2.117 -16.284 1.00 25.00 H new ATOM 0 HA LEU A 16 2.248 0.502 -14.695 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.338 0.142 -17.567 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.089 -1.091 -16.574 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.516 0.250 -15.799 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.678 -1.773 -16.784 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.816 -0.837 -18.028 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.111 -2.346 -17.403 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.925 -1.754 -14.426 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.677 -2.382 -14.880 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.544 -0.879 -13.935 1.00 25.00 H new ATOM 238 N GLU A 17 3.652 1.991 -17.340 1.00 25.00 N ATOM 239 CA GLU A 17 4.988 2.302 -17.924 1.00 25.00 C ATOM 240 C GLU A 17 5.845 3.184 -17.027 1.00 25.00 C ATOM 241 O GLU A 17 7.059 3.096 -17.052 1.00 25.00 O ATOM 242 CB GLU A 17 4.831 2.971 -19.287 1.00 25.00 C ATOM 243 CG GLU A 17 4.392 1.920 -20.298 1.00 25.00 C ATOM 244 CD GLU A 17 4.147 2.506 -21.674 1.00 25.00 C ATOM 245 OE1 GLU A 17 4.059 3.674 -21.916 1.00 25.00 O ATOM 246 OE2 GLU A 17 3.917 1.629 -22.572 1.00 25.00 O ATOM 0 H GLU A 17 2.862 2.439 -17.804 1.00 25.00 H new ATOM 0 HA GLU A 17 5.503 1.347 -18.028 1.00 25.00 H new ATOM 0 HB2 GLU A 17 4.095 3.773 -19.232 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.773 3.423 -19.597 1.00 25.00 H new ATOM 0 HG2 GLU A 17 5.156 1.145 -20.367 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.481 1.438 -19.944 1.00 25.00 H new ATOM 254 N ASN A 18 5.233 3.919 -16.110 1.00 25.00 N ATOM 255 CA ASN A 18 6.016 4.636 -15.078 1.00 25.00 C ATOM 256 C ASN A 18 6.729 3.682 -14.100 1.00 25.00 C ATOM 257 O ASN A 18 7.695 4.076 -13.511 1.00 25.00 O ATOM 258 CB ASN A 18 5.139 5.595 -14.295 1.00 25.00 C ATOM 259 CG ASN A 18 4.658 6.779 -15.150 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.292 7.199 -16.104 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.589 7.363 -14.735 1.00 25.00 N ATOM 0 H ASN A 18 4.222 4.042 -16.047 1.00 25.00 H new ATOM 0 HA ASN A 18 6.781 5.195 -15.617 1.00 25.00 H new ATOM 0 HB2 ASN A 18 4.275 5.057 -13.905 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.694 5.972 -13.436 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.250 8.201 -15.207 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.081 6.987 -13.934 1.00 25.00 H new ATOM 268 N TYR A 19 6.281 2.442 -13.958 1.00 25.00 N ATOM 269 CA TYR A 19 6.945 1.487 -13.061 1.00 25.00 C ATOM 270 C TYR A 19 8.181 0.856 -13.737 1.00 25.00 C ATOM 271 O TYR A 19 8.965 0.133 -13.130 1.00 25.00 O ATOM 272 CB TYR A 19 5.955 0.380 -12.577 1.00 25.00 C ATOM 273 CG TYR A 19 4.589 0.875 -12.058 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.456 2.081 -11.292 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.404 0.136 -12.355 1.00 25.00 C ATOM 276 CE1 TYR A 19 3.186 2.542 -10.888 1.00 25.00 C ATOM 277 CE2 TYR A 19 2.132 0.594 -11.914 1.00 25.00 C ATOM 278 CZ TYR A 19 2.030 1.816 -11.191 1.00 25.00 C ATOM 279 OH TYR A 19 0.817 2.301 -10.786 1.00 25.00 O ATOM 0 H TYR A 19 5.467 2.069 -14.446 1.00 25.00 H new ATOM 0 HA TYR A 19 7.283 2.041 -12.185 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.780 -0.309 -13.403 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.438 -0.190 -11.783 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.338 2.642 -11.022 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.474 -0.781 -12.921 1.00 25.00 H new ATOM 0 HE1 TYR A 19 3.105 3.468 -10.338 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.245 0.016 -12.127 1.00 25.00 H new ATOM 0 HH TYR A 19 0.165 1.570 -10.760 1.00 25.00 H new ATOM 289 N CYS A 20 8.243 1.033 -15.051 1.00 25.00 N ATOM 290 CA CYS A 20 9.208 0.370 -15.921 1.00 25.00 C ATOM 291 C CYS A 20 10.433 1.246 -16.110 1.00 25.00 C ATOM 292 O CYS A 20 10.410 2.455 -15.876 1.00 25.00 O ATOM 293 CB CYS A 20 8.600 0.131 -17.283 1.00 25.00 C ATOM 294 SG CYS A 20 7.160 -0.963 -17.295 1.00 25.00 S ATOM 0 H CYS A 20 7.610 1.655 -15.553 1.00 25.00 H new ATOM 0 HA CYS A 20 9.486 -0.576 -15.456 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.311 1.092 -17.709 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.364 -0.291 -17.936 1.00 25.00 H new ATOM 299 N ASN A 21 11.511 0.566 -16.455 1.00 25.00 N ATOM 300 CA ASN A 21 12.798 1.231 -16.677 1.00 25.00 C ATOM 301 C ASN A 21 12.689 2.093 -17.975 1.00 25.00 C ATOM 302 O ASN A 21 12.355 1.650 -19.064 1.00 25.00 O ATOM 303 CB ASN A 21 13.868 0.150 -16.767 1.00 25.00 C ATOM 304 CG ASN A 21 15.238 0.698 -16.769 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.553 1.641 -17.424 1.00 25.00 O ATOM 306 ND2 ASN A 21 16.140 0.096 -15.995 1.00 25.00 N ATOM 307 OXT ASN A 21 12.882 3.367 -17.798 1.00 25.00 O ATOM 0 H ASN A 21 11.529 -0.445 -16.589 1.00 25.00 H new ATOM 0 HA ASN A 21 13.069 1.904 -15.864 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.757 -0.535 -15.926 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.714 -0.432 -17.675 1.00 25.00 H new ATOM 0 HD21 ASN A 21 17.099 0.443 -15.964 1.00 25.00 H new ATOM 0 HD22 ASN A 21 15.872 -0.712 -15.433 1.00 25.00 H new ATOM 316 N PHE B 1 -5.428 -2.832 -26.011 1.00 25.00 N ATOM 317 CA PHE B 1 -5.249 -2.902 -24.526 1.00 25.00 C ATOM 318 C PHE B 1 -6.530 -2.739 -23.721 1.00 25.00 C ATOM 319 O PHE B 1 -7.207 -1.742 -23.779 1.00 25.00 O ATOM 320 CB PHE B 1 -4.262 -1.811 -24.058 1.00 25.00 C ATOM 321 CG PHE B 1 -3.988 -1.892 -22.561 1.00 25.00 C ATOM 322 CD1 PHE B 1 -3.105 -2.846 -22.042 1.00 25.00 C ATOM 323 CD2 PHE B 1 -4.614 -0.991 -21.667 1.00 25.00 C ATOM 324 CE1 PHE B 1 -2.869 -2.925 -20.673 1.00 25.00 C ATOM 325 CE2 PHE B 1 -4.372 -1.048 -20.305 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.466 -2.031 -19.793 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.507 -2.953 -26.478 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.074 -3.587 -26.319 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.829 -1.908 -26.269 1.00 25.00 H new ATOM 0 HA PHE B 1 -4.873 -3.908 -24.339 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.324 -1.912 -24.604 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.667 -0.828 -24.300 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -2.602 -3.528 -22.711 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.293 -0.245 -22.054 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.213 -3.692 -20.289 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.862 -0.357 -19.635 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.249 -2.077 -18.736 1.00 25.00 H new ATOM 337 N VAL B 2 -6.817 -3.736 -22.920 1.00 25.00 N ATOM 338 CA VAL B 2 -8.008 -3.675 -22.103 1.00 25.00 C ATOM 339 C VAL B 2 -7.644 -2.994 -20.814 1.00 25.00 C ATOM 340 O VAL B 2 -6.800 -3.501 -20.060 1.00 25.00 O ATOM 341 CB VAL B 2 -8.586 -5.133 -21.805 1.00 25.00 C ATOM 342 CG1 VAL B 2 -9.900 -5.046 -20.984 1.00 25.00 C ATOM 343 CG2 VAL B 2 -8.790 -5.873 -23.114 1.00 25.00 C ATOM 0 H VAL B 2 -6.258 -4.582 -22.815 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.784 -3.121 -22.631 1.00 25.00 H new ATOM 0 HB VAL B 2 -7.869 -5.691 -21.203 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -10.276 -6.051 -20.792 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.704 -4.545 -20.036 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.644 -4.481 -21.546 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -9.185 -6.869 -22.911 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -9.495 -5.323 -23.737 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -7.837 -5.960 -23.635 1.00 25.00 H new ATOM 353 N ASN B 3 -8.365 -1.930 -20.450 1.00 25.00 N ATOM 354 CA ASN B 3 -8.207 -1.361 -19.115 1.00 25.00 C ATOM 355 C ASN B 3 -9.041 -2.136 -18.093 1.00 25.00 C ATOM 356 O ASN B 3 -10.216 -2.391 -18.310 1.00 25.00 O ATOM 357 CB ASN B 3 -8.584 0.142 -19.166 1.00 25.00 C ATOM 358 CG ASN B 3 -10.030 0.350 -19.495 1.00 25.00 C ATOM 359 OD1 ASN B 3 -10.522 -0.112 -20.502 1.00 25.00 O ATOM 360 ND2 ASN B 3 -10.736 1.054 -18.628 1.00 25.00 N ATOM 0 H ASN B 3 -9.046 -1.458 -21.045 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.170 -1.446 -18.792 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -8.362 0.604 -18.204 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.967 0.645 -19.911 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -11.728 1.224 -18.796 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -10.289 1.428 -17.791 1.00 25.00 H new ATOM 367 N GLN B 4 -8.409 -2.523 -16.989 1.00 25.00 N ATOM 368 CA GLN B 4 -9.048 -3.348 -15.961 1.00 25.00 C ATOM 369 C GLN B 4 -8.371 -3.188 -14.611 1.00 25.00 C ATOM 370 O GLN B 4 -7.263 -2.710 -14.515 1.00 25.00 O ATOM 371 CB GLN B 4 -9.030 -4.782 -16.432 1.00 25.00 C ATOM 372 CG GLN B 4 -7.643 -5.429 -16.485 1.00 25.00 C ATOM 373 CD GLN B 4 -7.669 -6.879 -16.945 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.202 -7.787 -16.249 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.220 -7.105 -18.142 1.00 25.00 N ATOM 0 H GLN B 4 -7.442 -2.276 -16.779 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.079 -3.024 -15.817 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.665 -5.373 -15.772 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.474 -4.827 -17.427 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.007 -4.854 -17.158 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.188 -5.378 -15.496 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.595 -6.328 -18.686 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.266 -8.055 -18.511 1.00 25.00 H new ATOM 384 N HIS B 5 -9.033 -3.613 -13.566 1.00 25.00 N ATOM 385 CA HIS B 5 -8.441 -3.632 -12.215 1.00 25.00 C ATOM 386 C HIS B 5 -7.467 -4.791 -12.217 1.00 25.00 C ATOM 387 O HIS B 5 -7.704 -5.849 -12.840 1.00 25.00 O ATOM 388 CB HIS B 5 -9.530 -3.903 -11.170 1.00 25.00 C ATOM 389 CG HIS B 5 -10.451 -2.739 -10.990 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.039 -1.586 -10.343 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.727 -2.472 -11.394 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.013 -0.706 -10.391 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.037 -1.213 -11.011 1.00 25.00 N ATOM 0 H HIS B 5 -9.992 -3.957 -13.606 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.963 -2.683 -11.974 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.108 -4.777 -11.470 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.062 -4.143 -10.215 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.130 -1.444 -9.902 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.377 -3.150 -11.928 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.970 0.291 -9.977 1.00 25.00 H new ATOM 402 N LEU B 6 -6.363 -4.630 -11.504 1.00 25.00 N ATOM 403 CA LEU B 6 -5.339 -5.633 -11.426 1.00 25.00 C ATOM 404 C LEU B 6 -5.102 -6.021 -9.983 1.00 25.00 C ATOM 405 O LEU B 6 -4.772 -5.144 -9.179 1.00 25.00 O ATOM 406 CB LEU B 6 -4.008 -5.131 -12.063 1.00 25.00 C ATOM 407 CG LEU B 6 -4.148 -4.557 -13.485 1.00 25.00 C ATOM 408 CD1 LEU B 6 -2.888 -3.754 -13.833 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.383 -5.635 -14.524 1.00 25.00 C ATOM 0 H LEU B 6 -6.161 -3.789 -10.963 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.678 -6.505 -11.986 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.579 -4.364 -11.418 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.299 -5.959 -12.089 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.024 -3.908 -13.498 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -2.983 -3.346 -14.839 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -2.768 -2.938 -13.120 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.016 -4.407 -13.787 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.475 -5.177 -15.509 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.543 -6.330 -14.524 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.300 -6.174 -14.288 1.00 25.00 H new ATOM 421 N CYS B 7 -5.190 -7.281 -9.659 1.00 25.00 N ATOM 422 CA CYS B 7 -4.778 -7.809 -8.332 1.00 25.00 C ATOM 423 C CYS B 7 -3.943 -9.073 -8.559 1.00 25.00 C ATOM 424 O CYS B 7 -4.006 -9.703 -9.643 1.00 25.00 O ATOM 425 CB CYS B 7 -5.983 -8.112 -7.450 1.00 25.00 C ATOM 426 SG CYS B 7 -5.999 -7.048 -5.973 1.00 25.00 S ATOM 0 H CYS B 7 -5.548 -7.996 -10.292 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.188 -7.055 -7.811 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.901 -7.963 -8.019 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.962 -9.159 -7.147 1.00 25.00 H new ATOM 431 N GLY B 8 -3.124 -9.414 -7.566 1.00 25.00 N ATOM 432 CA GLY B 8 -2.228 -10.593 -7.652 1.00 25.00 C ATOM 433 C GLY B 8 -1.400 -10.673 -8.897 1.00 25.00 C ATOM 434 O GLY B 8 -0.668 -9.760 -9.316 1.00 25.00 O ATOM 0 H GLY B 8 -3.053 -8.899 -6.688 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -1.560 -10.586 -6.790 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -2.834 -11.496 -7.579 1.00 25.00 H new ATOM 438 N SER B 9 -1.561 -11.770 -9.581 1.00 25.00 N ATOM 439 CA SER B 9 -0.849 -12.055 -10.836 1.00 25.00 C ATOM 440 C SER B 9 -1.185 -11.110 -11.997 1.00 25.00 C ATOM 441 O SER B 9 -0.360 -10.880 -12.841 1.00 25.00 O ATOM 442 CB SER B 9 -1.199 -13.477 -11.301 1.00 25.00 C ATOM 443 OG SER B 9 -0.506 -13.751 -12.504 1.00 25.00 O ATOM 0 H SER B 9 -2.196 -12.515 -9.295 1.00 25.00 H new ATOM 0 HA SER B 9 0.207 -11.924 -10.602 1.00 25.00 H new ATOM 0 HB2 SER B 9 -0.925 -14.202 -10.535 1.00 25.00 H new ATOM 0 HB3 SER B 9 -2.274 -13.569 -11.456 1.00 25.00 H new ATOM 0 HG SER B 9 -1.103 -13.602 -13.267 1.00 25.00 H new ATOM 449 N HIS B 10 -2.385 -10.521 -11.998 1.00 25.00 N ATOM 450 CA HIS B 10 -2.754 -9.621 -13.110 1.00 25.00 C ATOM 451 C HIS B 10 -1.826 -8.427 -13.213 1.00 25.00 C ATOM 452 O HIS B 10 -1.647 -7.881 -14.283 1.00 25.00 O ATOM 453 CB HIS B 10 -4.194 -9.086 -12.962 1.00 25.00 C ATOM 454 CG HIS B 10 -5.258 -10.030 -13.437 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.323 -9.622 -14.244 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.462 -11.355 -13.236 1.00 25.00 C ATOM 457 CE1 HIS B 10 -7.100 -10.673 -14.510 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.592 -11.720 -13.909 1.00 25.00 N ATOM 0 H HIS B 10 -3.096 -10.639 -11.276 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.672 -10.228 -14.012 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.375 -8.852 -11.913 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.280 -8.152 -13.517 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -6.481 -8.671 -14.577 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -4.838 -12.009 -12.645 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.994 -10.662 -15.116 1.00 25.00 H new ATOM 467 N LEU B 11 -1.243 -8.009 -12.109 1.00 25.00 N ATOM 468 CA LEU B 11 -0.313 -6.871 -12.151 1.00 25.00 C ATOM 469 C LEU B 11 0.926 -7.279 -12.936 1.00 25.00 C ATOM 470 O LEU B 11 1.264 -6.684 -13.946 1.00 25.00 O ATOM 471 CB LEU B 11 0.090 -6.446 -10.756 1.00 25.00 C ATOM 472 CG LEU B 11 -0.680 -5.239 -10.197 1.00 25.00 C ATOM 473 CD1 LEU B 11 -1.405 -5.723 -8.941 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.281 -4.088 -9.847 1.00 25.00 C ATOM 0 H LEU B 11 -1.383 -8.420 -11.186 1.00 25.00 H new ATOM 0 HA LEU B 11 -0.809 -6.028 -12.633 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.048 -7.291 -10.081 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.154 -6.210 -10.757 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.383 -4.856 -10.937 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -1.969 -4.898 -8.505 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -2.088 -6.531 -9.204 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -0.676 -6.086 -8.217 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.288 -3.246 -9.454 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.995 -4.426 -9.096 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.817 -3.776 -10.743 1.00 25.00 H new ATOM 486 N VAL B 12 1.605 -8.334 -12.471 1.00 25.00 N ATOM 487 CA VAL B 12 2.805 -8.817 -13.165 1.00 25.00 C ATOM 488 C VAL B 12 2.509 -9.224 -14.604 1.00 25.00 C ATOM 489 O VAL B 12 3.227 -8.842 -15.503 1.00 25.00 O ATOM 490 CB VAL B 12 3.535 -9.947 -12.348 1.00 25.00 C ATOM 491 CG1 VAL B 12 4.080 -9.376 -11.034 1.00 25.00 C ATOM 492 CG2 VAL B 12 2.671 -11.160 -12.087 1.00 25.00 C ATOM 0 H VAL B 12 1.352 -8.860 -11.635 1.00 25.00 H new ATOM 0 HA VAL B 12 3.503 -7.982 -13.226 1.00 25.00 H new ATOM 0 HB VAL B 12 4.360 -10.297 -12.968 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.583 -10.165 -10.475 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.788 -8.576 -11.251 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.256 -8.980 -10.440 1.00 25.00 H new ATOM 0 HG21 VAL B 12 3.240 -11.897 -11.520 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.791 -10.864 -11.517 1.00 25.00 H new ATOM 0 HG23 VAL B 12 2.359 -11.595 -13.036 1.00 25.00 H new ATOM 502 N GLU B 13 1.368 -9.813 -14.865 1.00 25.00 N ATOM 503 CA GLU B 13 0.970 -10.112 -16.254 1.00 25.00 C ATOM 504 C GLU B 13 0.889 -8.820 -17.100 1.00 25.00 C ATOM 505 O GLU B 13 1.400 -8.832 -18.229 1.00 25.00 O ATOM 506 CB GLU B 13 -0.384 -10.834 -16.262 1.00 25.00 C ATOM 507 CG GLU B 13 -0.289 -12.262 -15.895 1.00 25.00 C ATOM 508 CD GLU B 13 -1.635 -12.937 -15.953 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.324 -12.908 -16.911 1.00 25.00 O ATOM 510 OE2 GLU B 13 -2.028 -13.432 -14.832 1.00 25.00 O ATOM 0 H GLU B 13 0.693 -10.099 -14.156 1.00 25.00 H new ATOM 0 HA GLU B 13 1.727 -10.758 -16.697 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.059 -10.332 -15.569 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.826 -10.750 -17.255 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.402 -12.767 -16.570 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.123 -12.354 -14.890 1.00 25.00 H new ATOM 518 N ALA B 14 0.277 -7.766 -16.564 1.00 25.00 N ATOM 519 CA ALA B 14 0.155 -6.482 -17.309 1.00 25.00 C ATOM 520 C ALA B 14 1.558 -5.937 -17.635 1.00 25.00 C ATOM 521 O ALA B 14 1.835 -5.504 -18.738 1.00 25.00 O ATOM 522 CB ALA B 14 -0.662 -5.445 -16.493 1.00 25.00 C ATOM 0 H ALA B 14 -0.141 -7.758 -15.633 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.379 -6.665 -18.241 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.737 -4.516 -17.058 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.661 -5.837 -16.304 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.162 -5.253 -15.544 1.00 25.00 H new ATOM 528 N LEU B 15 2.464 -5.961 -16.654 1.00 25.00 N ATOM 529 CA LEU B 15 3.803 -5.399 -16.841 1.00 25.00 C ATOM 530 C LEU B 15 4.575 -6.218 -17.849 1.00 25.00 C ATOM 531 O LEU B 15 5.355 -5.698 -18.617 1.00 25.00 O ATOM 532 CB LEU B 15 4.563 -5.292 -15.501 1.00 25.00 C ATOM 533 CG LEU B 15 3.897 -4.377 -14.456 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.665 -4.449 -13.111 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.840 -2.925 -14.970 1.00 25.00 C ATOM 0 H LEU B 15 2.297 -6.360 -15.730 1.00 25.00 H new ATOM 0 HA LEU B 15 3.698 -4.386 -17.229 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.666 -6.291 -15.077 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.570 -4.924 -15.698 1.00 25.00 H new ATOM 0 HG LEU B 15 2.877 -4.723 -14.291 1.00 25.00 H new ATOM 0 HD11 LEU B 15 4.183 -3.798 -12.382 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.657 -5.475 -12.742 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.695 -4.125 -13.262 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.367 -2.292 -14.220 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.852 -2.567 -15.161 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.261 -2.888 -15.893 1.00 25.00 H new ATOM 547 N TYR B 16 4.331 -7.525 -17.863 1.00 25.00 N ATOM 548 CA TYR B 16 4.997 -8.379 -18.822 1.00 25.00 C ATOM 549 C TYR B 16 4.473 -7.973 -20.206 1.00 25.00 C ATOM 550 O TYR B 16 5.234 -7.815 -21.151 1.00 25.00 O ATOM 551 CB TYR B 16 4.734 -9.856 -18.524 1.00 25.00 C ATOM 552 CG TYR B 16 5.124 -10.751 -19.661 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.475 -11.038 -19.920 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.128 -11.285 -20.486 1.00 25.00 C ATOM 555 CE1 TYR B 16 6.836 -11.864 -21.038 1.00 25.00 C ATOM 556 CE2 TYR B 16 4.486 -12.102 -21.604 1.00 25.00 C ATOM 557 CZ TYR B 16 5.827 -12.368 -21.871 1.00 25.00 C ATOM 558 OH TYR B 16 6.094 -13.117 -22.962 1.00 25.00 O ATOM 0 H TYR B 16 3.688 -8.003 -17.231 1.00 25.00 H new ATOM 0 HA TYR B 16 6.079 -8.256 -18.773 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.287 -10.147 -17.631 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.676 -9.996 -18.303 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.244 -10.636 -19.277 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.088 -11.080 -20.278 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.873 -12.094 -21.235 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.717 -12.513 -22.241 1.00 25.00 H new ATOM 0 HH TYR B 16 5.254 -13.367 -23.401 1.00 25.00 H new ATOM 568 N LEU B 17 3.178 -7.754 -20.338 1.00 25.00 N ATOM 569 CA LEU B 17 2.628 -7.389 -21.640 1.00 25.00 C ATOM 570 C LEU B 17 3.023 -5.966 -22.100 1.00 25.00 C ATOM 571 O LEU B 17 3.295 -5.765 -23.253 1.00 25.00 O ATOM 572 CB LEU B 17 1.105 -7.517 -21.585 1.00 25.00 C ATOM 573 CG LEU B 17 0.570 -8.945 -21.411 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.940 -8.864 -21.090 1.00 25.00 C ATOM 575 CD2 LEU B 17 0.825 -9.811 -22.662 1.00 25.00 C ATOM 0 H LEU B 17 2.497 -7.819 -19.582 1.00 25.00 H new ATOM 0 HA LEU B 17 3.052 -8.073 -22.375 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.736 -6.906 -20.761 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.689 -7.101 -22.502 1.00 25.00 H new ATOM 0 HG LEU B 17 1.100 -9.428 -20.590 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.339 -9.870 -20.963 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.087 -8.296 -20.171 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.460 -8.368 -21.910 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.431 -10.814 -22.497 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.328 -9.363 -23.522 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.897 -9.869 -22.852 1.00 25.00 H new ATOM 587 N VAL B 18 3.065 -4.990 -21.189 1.00 25.00 N ATOM 588 CA VAL B 18 3.349 -3.592 -21.556 1.00 25.00 C ATOM 589 C VAL B 18 4.837 -3.248 -21.627 1.00 25.00 C ATOM 590 O VAL B 18 5.257 -2.307 -22.310 1.00 25.00 O ATOM 591 CB VAL B 18 2.569 -2.570 -20.584 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.232 -2.423 -19.250 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.408 -1.193 -21.259 1.00 25.00 C ATOM 0 H VAL B 18 2.907 -5.138 -20.192 1.00 25.00 H new ATOM 0 HA VAL B 18 2.975 -3.478 -22.573 1.00 25.00 H new ATOM 0 HB VAL B 18 1.583 -2.998 -20.405 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.664 -1.723 -18.637 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.270 -3.393 -18.754 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.245 -2.046 -19.387 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.879 -0.518 -20.586 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.392 -0.782 -21.486 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.839 -1.305 -22.182 1.00 25.00 H new ATOM 603 N CYS B 19 5.674 -3.979 -20.883 1.00 25.00 N ATOM 604 CA CYS B 19 7.106 -3.705 -20.843 1.00 25.00 C ATOM 605 C CYS B 19 7.989 -4.940 -21.018 1.00 25.00 C ATOM 606 O CYS B 19 9.061 -4.867 -21.626 1.00 25.00 O ATOM 607 CB CYS B 19 7.430 -3.049 -19.471 1.00 25.00 C ATOM 608 SG CYS B 19 6.758 -1.362 -19.199 1.00 25.00 S ATOM 0 H CYS B 19 5.380 -4.764 -20.302 1.00 25.00 H new ATOM 0 HA CYS B 19 7.329 -3.051 -21.686 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.052 -3.700 -18.683 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.513 -3.008 -19.358 1.00 25.00 H new ATOM 613 N GLY B 20 7.607 -6.085 -20.425 1.00 25.00 N ATOM 614 CA GLY B 20 8.416 -7.291 -20.556 1.00 25.00 C ATOM 615 C GLY B 20 9.804 -7.107 -19.977 1.00 25.00 C ATOM 616 O GLY B 20 9.955 -6.837 -18.782 1.00 25.00 O ATOM 0 H GLY B 20 6.762 -6.192 -19.864 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.919 -8.118 -20.050 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.495 -7.562 -21.609 1.00 25.00 H new ATOM 620 N GLU B 21 10.808 -7.189 -20.854 1.00 25.00 N ATOM 621 CA GLU B 21 12.231 -7.000 -20.506 1.00 25.00 C ATOM 622 C GLU B 21 12.511 -5.661 -19.728 1.00 25.00 C ATOM 623 O GLU B 21 13.364 -5.617 -18.846 1.00 25.00 O ATOM 624 CB GLU B 21 13.067 -6.985 -21.793 1.00 25.00 C ATOM 625 CG GLU B 21 13.691 -8.310 -22.202 1.00 25.00 C ATOM 626 CD GLU B 21 14.781 -8.747 -21.238 1.00 25.00 C ATOM 627 OE1 GLU B 21 15.752 -8.097 -21.020 1.00 25.00 O ATOM 628 OE2 GLU B 21 14.569 -9.899 -20.682 1.00 25.00 O ATOM 0 H GLU B 21 10.660 -7.391 -21.843 1.00 25.00 H new ATOM 0 HA GLU B 21 12.503 -7.828 -19.851 1.00 25.00 H new ATOM 0 HB2 GLU B 21 12.434 -6.638 -22.609 1.00 25.00 H new ATOM 0 HB3 GLU B 21 13.865 -6.252 -21.675 1.00 25.00 H new ATOM 0 HG2 GLU B 21 12.917 -9.077 -22.246 1.00 25.00 H new ATOM 0 HG3 GLU B 21 14.109 -8.220 -23.205 1.00 25.00 H new ATOM 636 N ARG B 22 11.773 -4.639 -20.059 1.00 25.00 N ATOM 637 CA ARG B 22 11.961 -3.321 -19.453 1.00 25.00 C ATOM 638 C ARG B 22 11.152 -3.125 -18.195 1.00 25.00 C ATOM 639 O ARG B 22 11.126 -2.051 -17.640 1.00 25.00 O ATOM 640 CB ARG B 22 11.651 -2.222 -20.482 1.00 25.00 C ATOM 641 CG ARG B 22 12.326 -2.411 -21.863 1.00 25.00 C ATOM 642 CD ARG B 22 13.837 -2.449 -21.794 1.00 25.00 C ATOM 643 NE ARG B 22 14.449 -1.179 -21.356 1.00 25.00 N ATOM 644 CZ ARG B 22 15.514 -1.053 -20.557 1.00 25.00 C ATOM 645 NH1 ARG B 22 16.180 -2.091 -20.090 1.00 25.00 N ATOM 646 NH2 ARG B 22 15.934 0.150 -20.238 1.00 25.00 N ATOM 0 H ARG B 22 11.025 -4.680 -20.751 1.00 25.00 H new ATOM 0 HA ARG B 22 13.006 -3.253 -19.152 1.00 25.00 H new ATOM 0 HB2 ARG B 22 10.572 -2.173 -20.625 1.00 25.00 H new ATOM 0 HB3 ARG B 22 11.962 -1.262 -20.071 1.00 25.00 H new ATOM 0 HG2 ARG B 22 11.967 -3.338 -22.311 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.020 -1.599 -22.523 1.00 25.00 H new ATOM 0 HD2 ARG B 22 14.140 -3.242 -21.110 1.00 25.00 H new ATOM 0 HD3 ARG B 22 14.229 -2.710 -22.777 1.00 25.00 H new ATOM 0 HE ARG B 22 14.020 -0.318 -21.694 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.888 -3.037 -20.336 1.00 25.00 H new ATOM 0 HH12 ARG B 22 16.987 -1.948 -19.483 1.00 25.00 H new ATOM 0 HH21 ARG B 22 15.449 0.972 -20.599 1.00 25.00 H new ATOM 0 HH22 ARG B 22 16.745 0.262 -19.630 1.00 25.00 H new ATOM 660 N GLY B 23 10.503 -4.185 -17.757 1.00 25.00 N ATOM 661 CA GLY B 23 9.588 -4.111 -16.622 1.00 25.00 C ATOM 662 C GLY B 23 10.180 -4.596 -15.315 1.00 25.00 C ATOM 663 O GLY B 23 11.402 -4.619 -15.078 1.00 25.00 O ATOM 0 H GLY B 23 10.589 -5.115 -18.168 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.262 -3.078 -16.499 1.00 25.00 H new ATOM 0 HA3 GLY B 23 8.700 -4.701 -16.847 1.00 25.00 H new ATOM 667 N PHE B 24 9.284 -5.030 -14.436 1.00 25.00 N ATOM 668 CA PHE B 24 9.567 -5.638 -13.101 1.00 25.00 C ATOM 669 C PHE B 24 10.459 -6.873 -13.230 1.00 25.00 C ATOM 670 O PHE B 24 10.608 -7.425 -14.304 1.00 25.00 O ATOM 671 CB PHE B 24 8.249 -6.088 -12.426 1.00 25.00 C ATOM 672 CG PHE B 24 7.603 -7.344 -13.067 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.010 -7.279 -14.315 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.612 -8.576 -12.407 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.431 -8.409 -14.962 1.00 25.00 C ATOM 676 CE2 PHE B 24 7.085 -9.753 -13.043 1.00 25.00 C ATOM 677 CZ PHE B 24 6.506 -9.657 -14.342 1.00 25.00 C ATOM 0 H PHE B 24 8.283 -4.973 -14.626 1.00 25.00 H new ATOM 0 HA PHE B 24 10.071 -4.877 -12.505 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.444 -6.291 -11.373 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.535 -5.266 -12.465 1.00 25.00 H new ATOM 0 HD1 PHE B 24 6.985 -6.326 -14.823 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.019 -8.645 -11.409 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.941 -8.301 -15.918 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.128 -10.707 -12.538 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.130 -10.539 -14.840 1.00 25.00 H new