USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 Single : A 5 GLN : amide:sc= -0.286 K(o=-0.29,f=-1.2!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.3 USER MOD Single : A 9 SER OG : rot -38:sc= 0.486 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= -1.82! C(o=-1.8!,f=-11!) USER MOD Single : A 18 ASN : amide:sc= -0.228 K(o=-0.23,f=-0.89) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.367 USER MOD Single : A 21 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.0012) USER MOD Single : B 1 PHE N :NH3+ -159:sc= 1.09 (180deg=-0.374) USER MOD Single : B 3 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.19) USER MOD Single : B 4 GLN : amide:sc= -0.182 K(o=-0.18,f=-2.2!) USER MOD Single : B 5 HIS : no HD1:sc= -0.197 X(o=-0.2,f=0.033) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0197 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -1.01 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.781 4.180 2.010 1.00 0.00 N ATOM 11 CA ILE A 2 -7.030 3.709 0.811 1.00 0.00 C ATOM 12 C ILE A 2 -6.594 4.909 -0.024 1.00 0.00 C ATOM 13 O ILE A 2 -5.479 5.377 0.071 1.00 0.00 O ATOM 14 CB ILE A 2 -7.928 2.811 -0.040 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.339 1.578 0.763 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.171 2.371 -1.294 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.138 0.643 0.923 1.00 0.00 C ATOM 0 HA ILE A 2 -6.154 3.149 1.137 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.820 3.367 -0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.712 1.878 1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.153 1.058 0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.812 1.731 -1.900 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.884 3.249 -1.873 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.277 1.819 -1.004 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.435 -0.235 1.496 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.785 0.332 -0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.338 1.165 1.447 1.00 0.00 H new ATOM 29 N VAL A 3 -7.472 5.407 -0.841 1.00 0.00 N ATOM 30 CA VAL A 3 -7.134 6.578 -1.693 1.00 0.00 C ATOM 31 C VAL A 3 -6.753 7.745 -0.792 1.00 0.00 C ATOM 32 O VAL A 3 -5.740 8.390 -0.974 1.00 0.00 O ATOM 33 CB VAL A 3 -8.364 6.920 -2.558 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.564 8.437 -2.695 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.171 6.318 -3.947 1.00 0.00 C ATOM 0 H VAL A 3 -8.420 5.050 -0.958 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.292 6.360 -2.349 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.247 6.507 -2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.441 8.634 -3.312 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.709 8.876 -1.708 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.684 8.879 -3.163 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.035 6.553 -4.569 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.272 6.734 -4.402 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.068 5.236 -3.864 1.00 0.00 H new ATOM 45 N GLU A 4 -7.564 8.015 0.177 1.00 0.00 N ATOM 46 CA GLU A 4 -7.268 9.143 1.099 1.00 0.00 C ATOM 47 C GLU A 4 -5.909 8.913 1.756 1.00 0.00 C ATOM 48 O GLU A 4 -5.309 9.819 2.300 1.00 0.00 O ATOM 49 CB GLU A 4 -8.355 9.221 2.174 1.00 0.00 C ATOM 50 CG GLU A 4 -8.674 10.686 2.477 1.00 0.00 C ATOM 51 CD GLU A 4 -8.730 10.893 3.992 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.685 10.432 4.597 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.819 11.508 4.520 1.00 0.00 O ATOM 0 H GLU A 4 -8.424 7.505 0.376 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.247 10.079 0.540 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.253 8.705 1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.021 8.716 3.080 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.914 11.333 2.039 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.627 10.963 2.026 1.00 0.00 H new ATOM 60 N GLN A 5 -5.419 7.709 1.708 1.00 0.00 N ATOM 61 CA GLN A 5 -4.099 7.421 2.327 1.00 0.00 C ATOM 62 C GLN A 5 -3.042 7.256 1.238 1.00 0.00 C ATOM 63 O GLN A 5 -1.987 7.856 1.284 1.00 0.00 O ATOM 64 CB GLN A 5 -4.194 6.133 3.150 1.00 0.00 C ATOM 65 CG GLN A 5 -2.909 5.948 3.961 1.00 0.00 C ATOM 66 CD GLN A 5 -3.231 6.034 5.455 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.281 5.605 5.888 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.364 6.577 6.266 1.00 0.00 N ATOM 0 H GLN A 5 -5.876 6.911 1.267 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.816 8.249 2.977 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.054 6.178 3.818 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.347 5.278 2.491 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.457 4.983 3.731 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.182 6.714 3.690 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.482 6.937 5.902 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.569 6.641 7.263 1.00 0.00 H new ATOM 77 N CYS A 6 -3.320 6.442 0.262 1.00 0.00 N ATOM 78 CA CYS A 6 -2.338 6.210 -0.837 1.00 0.00 C ATOM 79 C CYS A 6 -2.572 7.191 -1.987 1.00 0.00 C ATOM 80 O CYS A 6 -1.658 7.550 -2.697 1.00 0.00 O ATOM 81 CB CYS A 6 -2.488 4.779 -1.359 1.00 0.00 C ATOM 82 SG CYS A 6 -1.635 3.627 -0.250 1.00 0.00 S ATOM 0 H CYS A 6 -4.193 5.921 0.175 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.333 6.363 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.544 4.517 -1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.074 4.704 -2.364 1.00 0.00 H new ATOM 87 N CYS A 7 -3.779 7.626 -2.194 1.00 0.00 N ATOM 88 CA CYS A 7 -4.024 8.570 -3.319 1.00 0.00 C ATOM 89 C CYS A 7 -3.603 9.982 -2.913 1.00 0.00 C ATOM 90 O CYS A 7 -2.880 10.653 -3.622 1.00 0.00 O ATOM 91 CB CYS A 7 -5.509 8.577 -3.677 1.00 0.00 C ATOM 92 SG CYS A 7 -5.768 9.418 -5.265 1.00 0.00 S ATOM 0 H CYS A 7 -4.599 7.374 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.441 8.247 -4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.881 7.554 -3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.077 9.080 -2.894 1.00 0.00 H new ATOM 97 N THR A 8 -4.061 10.443 -1.785 1.00 0.00 N ATOM 98 CA THR A 8 -3.699 11.816 -1.341 1.00 0.00 C ATOM 99 C THR A 8 -2.179 11.947 -1.255 1.00 0.00 C ATOM 100 O THR A 8 -1.642 13.038 -1.246 1.00 0.00 O ATOM 101 CB THR A 8 -4.315 12.084 0.033 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.710 11.817 -0.014 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.086 13.545 0.420 1.00 0.00 C ATOM 0 H THR A 8 -4.671 9.928 -1.150 1.00 0.00 H new ATOM 0 HA THR A 8 -4.081 12.541 -2.060 1.00 0.00 H new ATOM 0 HB THR A 8 -3.846 11.437 0.774 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.105 11.987 0.866 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.525 13.735 1.399 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.016 13.748 0.457 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.553 14.195 -0.320 1.00 0.00 H new ATOM 111 N SER A 9 -1.479 10.850 -1.187 1.00 0.00 N ATOM 112 CA SER A 9 0.011 10.936 -1.094 1.00 0.00 C ATOM 113 C SER A 9 0.664 9.613 -1.510 1.00 0.00 C ATOM 114 O SER A 9 0.179 8.910 -2.372 1.00 0.00 O ATOM 115 CB SER A 9 0.406 11.273 0.345 1.00 0.00 C ATOM 116 OG SER A 9 -0.369 12.375 0.799 1.00 0.00 O ATOM 0 H SER A 9 -1.865 9.906 -1.191 1.00 0.00 H new ATOM 0 HA SER A 9 0.359 11.717 -1.771 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.244 10.410 0.990 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.468 11.515 0.396 1.00 0.00 H new ATOM 0 HG SER A 9 -0.484 13.017 0.068 1.00 0.00 H new ATOM 122 N ILE A 10 1.787 9.295 -0.922 1.00 0.00 N ATOM 123 CA ILE A 10 2.514 8.048 -1.288 1.00 0.00 C ATOM 124 C ILE A 10 2.189 6.917 -0.307 1.00 0.00 C ATOM 125 O ILE A 10 2.472 5.765 -0.569 1.00 0.00 O ATOM 126 CB ILE A 10 4.012 8.338 -1.229 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.399 9.270 -2.380 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.787 7.027 -1.339 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.773 10.650 -2.162 1.00 0.00 C ATOM 0 H ILE A 10 2.235 9.854 -0.196 1.00 0.00 H new ATOM 0 HA ILE A 10 2.211 7.736 -2.287 1.00 0.00 H new ATOM 0 HB ILE A 10 4.254 8.821 -0.282 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.484 9.358 -2.440 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.060 8.852 -3.328 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.857 7.232 -1.297 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.511 6.371 -0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.548 6.541 -2.285 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.051 11.310 -2.984 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.688 10.555 -2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.134 11.069 -1.222 1.00 0.00 H new ATOM 141 N CYS A 11 1.627 7.241 0.822 1.00 0.00 N ATOM 142 CA CYS A 11 1.303 6.196 1.842 1.00 0.00 C ATOM 143 C CYS A 11 2.446 5.185 1.933 1.00 0.00 C ATOM 144 O CYS A 11 3.538 5.422 1.457 1.00 0.00 O ATOM 145 CB CYS A 11 -0.009 5.478 1.491 1.00 0.00 C ATOM 146 SG CYS A 11 0.197 4.437 0.027 1.00 0.00 S ATOM 0 H CYS A 11 1.374 8.193 1.088 1.00 0.00 H new ATOM 0 HA CYS A 11 1.178 6.684 2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.331 4.867 2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.794 6.213 1.312 1.00 0.00 H new ATOM 151 N SER A 12 2.213 4.072 2.568 1.00 0.00 N ATOM 152 CA SER A 12 3.299 3.061 2.712 1.00 0.00 C ATOM 153 C SER A 12 2.991 1.813 1.891 1.00 0.00 C ATOM 154 O SER A 12 1.942 1.214 2.017 1.00 0.00 O ATOM 155 CB SER A 12 3.437 2.674 4.185 1.00 0.00 C ATOM 156 OG SER A 12 4.492 3.423 4.773 1.00 0.00 O ATOM 0 H SER A 12 1.321 3.818 2.993 1.00 0.00 H new ATOM 0 HA SER A 12 4.230 3.496 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.502 2.866 4.712 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.640 1.607 4.275 1.00 0.00 H new ATOM 0 HG SER A 12 4.581 3.177 5.718 1.00 0.00 H new ATOM 162 N LEU A 13 3.915 1.398 1.064 1.00 0.00 N ATOM 163 CA LEU A 13 3.679 0.170 0.263 1.00 0.00 C ATOM 164 C LEU A 13 3.506 -0.997 1.233 1.00 0.00 C ATOM 165 O LEU A 13 3.001 -2.046 0.882 1.00 0.00 O ATOM 166 CB LEU A 13 4.856 -0.063 -0.710 1.00 0.00 C ATOM 167 CG LEU A 13 5.937 -0.982 -0.111 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.275 -0.552 1.317 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.446 -2.435 -0.110 1.00 0.00 C ATOM 0 H LEU A 13 4.814 1.855 0.912 1.00 0.00 H new ATOM 0 HA LEU A 13 2.779 0.268 -0.344 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.479 -0.503 -1.633 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.303 0.896 -0.973 1.00 0.00 H new ATOM 0 HG LEU A 13 6.836 -0.904 -0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.040 -1.213 1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.646 0.473 1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.380 -0.609 1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.216 -3.079 0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.538 -2.512 0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.235 -2.748 -1.132 1.00 0.00 H new ATOM 181 N TYR A 14 3.905 -0.809 2.465 1.00 0.00 N ATOM 182 CA TYR A 14 3.748 -1.887 3.475 1.00 0.00 C ATOM 183 C TYR A 14 2.265 -2.024 3.786 1.00 0.00 C ATOM 184 O TYR A 14 1.692 -3.092 3.701 1.00 0.00 O ATOM 185 CB TYR A 14 4.511 -1.514 4.748 1.00 0.00 C ATOM 186 CG TYR A 14 5.040 -2.765 5.410 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.194 -3.549 6.206 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.379 -3.138 5.233 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.686 -4.708 6.823 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.872 -4.295 5.852 1.00 0.00 C ATOM 191 CZ TYR A 14 6.026 -5.080 6.647 1.00 0.00 C ATOM 192 OH TYR A 14 6.512 -6.219 7.258 1.00 0.00 O ATOM 0 H TYR A 14 4.334 0.049 2.812 1.00 0.00 H new ATOM 0 HA TYR A 14 4.144 -2.828 3.094 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.335 -0.843 4.506 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.854 -0.978 5.433 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.163 -3.260 6.344 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.031 -2.534 4.620 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.033 -5.314 7.434 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.904 -4.582 5.716 1.00 0.00 H new ATOM 0 HH TYR A 14 7.459 -6.333 7.032 1.00 0.00 H new ATOM 202 N GLN A 15 1.636 -0.938 4.123 1.00 0.00 N ATOM 203 CA GLN A 15 0.181 -0.988 4.416 1.00 0.00 C ATOM 204 C GLN A 15 -0.554 -1.346 3.131 1.00 0.00 C ATOM 205 O GLN A 15 -1.522 -2.080 3.141 1.00 0.00 O ATOM 206 CB GLN A 15 -0.310 0.365 4.943 1.00 0.00 C ATOM 207 CG GLN A 15 0.136 1.485 4.001 1.00 0.00 C ATOM 208 CD GLN A 15 -0.372 2.834 4.522 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.154 3.869 4.165 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.375 2.868 5.357 1.00 0.00 N ATOM 0 H GLN A 15 2.066 -0.017 4.208 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.014 -1.738 5.183 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.397 0.360 5.026 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.086 0.541 5.943 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.223 1.499 3.927 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.249 1.304 2.998 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.818 2.000 5.658 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.716 3.763 5.709 1.00 0.00 H new ATOM 219 N LEU A 16 -0.088 -0.855 2.015 1.00 0.00 N ATOM 220 CA LEU A 16 -0.764 -1.204 0.732 1.00 0.00 C ATOM 221 C LEU A 16 -0.432 -2.655 0.399 1.00 0.00 C ATOM 222 O LEU A 16 -1.237 -3.380 -0.154 1.00 0.00 O ATOM 223 CB LEU A 16 -0.318 -0.245 -0.402 1.00 0.00 C ATOM 224 CG LEU A 16 0.823 -0.836 -1.261 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.323 -2.029 -2.076 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.323 0.228 -2.239 1.00 0.00 C ATOM 0 H LEU A 16 0.719 -0.237 1.935 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.844 -1.093 0.833 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.172 -0.022 -1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.010 0.699 0.033 1.00 0.00 H new ATOM 0 HG LEU A 16 1.622 -1.158 -0.593 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.142 -2.430 -2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.046 -2.801 -1.401 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.483 -1.707 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.128 -0.186 -2.846 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.504 0.541 -2.886 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.694 1.088 -1.682 1.00 0.00 H new ATOM 238 N GLU A 17 0.752 -3.083 0.724 1.00 0.00 N ATOM 239 CA GLU A 17 1.139 -4.487 0.419 1.00 0.00 C ATOM 240 C GLU A 17 0.112 -5.426 1.039 1.00 0.00 C ATOM 241 O GLU A 17 -0.193 -6.473 0.506 1.00 0.00 O ATOM 242 CB GLU A 17 2.530 -4.779 0.985 1.00 0.00 C ATOM 243 CG GLU A 17 2.874 -6.253 0.764 1.00 0.00 C ATOM 244 CD GLU A 17 2.501 -7.054 2.013 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.911 -6.474 2.909 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.810 -8.233 2.051 1.00 0.00 O ATOM 0 H GLU A 17 1.469 -2.524 1.187 1.00 0.00 H new ATOM 0 HA GLU A 17 1.166 -4.637 -0.660 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.272 -4.145 0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.558 -4.544 2.049 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.336 -6.638 -0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.938 -6.362 0.553 1.00 0.00 H new ATOM 253 N ASN A 18 -0.439 -5.043 2.152 1.00 0.00 N ATOM 254 CA ASN A 18 -1.471 -5.893 2.803 1.00 0.00 C ATOM 255 C ASN A 18 -2.676 -5.983 1.867 1.00 0.00 C ATOM 256 O ASN A 18 -3.493 -6.876 1.965 1.00 0.00 O ATOM 257 CB ASN A 18 -1.896 -5.251 4.124 1.00 0.00 C ATOM 258 CG ASN A 18 -1.571 -6.194 5.284 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.581 -6.898 5.252 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.369 -6.236 6.317 1.00 0.00 N ATOM 0 H ASN A 18 -0.219 -4.176 2.642 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.074 -6.888 3.002 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.380 -4.300 4.260 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.964 -5.034 4.107 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.161 -6.860 7.097 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.200 -5.645 6.344 1.00 0.00 H new ATOM 267 N TYR A 19 -2.780 -5.052 0.960 1.00 0.00 N ATOM 268 CA TYR A 19 -3.917 -5.050 -0.001 1.00 0.00 C ATOM 269 C TYR A 19 -3.933 -6.365 -0.779 1.00 0.00 C ATOM 270 O TYR A 19 -3.437 -6.450 -1.885 1.00 0.00 O ATOM 271 CB TYR A 19 -3.745 -3.891 -0.984 1.00 0.00 C ATOM 272 CG TYR A 19 -3.810 -2.563 -0.254 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.974 -2.521 1.140 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.707 -1.370 -0.980 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.034 -1.287 1.801 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.767 -0.137 -0.318 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.931 -0.095 1.072 1.00 0.00 C ATOM 278 OH TYR A 19 -3.990 1.120 1.722 1.00 0.00 O ATOM 0 H TYR A 19 -2.118 -4.285 0.843 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.853 -4.937 0.546 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.789 -3.983 -1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.524 -3.933 -1.745 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.054 -3.440 1.702 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.581 -1.401 -2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.160 -1.255 2.873 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.687 0.782 -0.880 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.902 1.845 1.069 1.00 0.00 H new ATOM 288 N CYS A 20 -4.498 -7.388 -0.212 1.00 0.00 N ATOM 289 CA CYS A 20 -4.550 -8.697 -0.919 1.00 0.00 C ATOM 290 C CYS A 20 -5.950 -9.295 -0.773 1.00 0.00 C ATOM 291 O CYS A 20 -6.797 -8.753 -0.090 1.00 0.00 O ATOM 292 CB CYS A 20 -3.518 -9.651 -0.314 1.00 0.00 C ATOM 293 SG CYS A 20 -1.860 -8.951 -0.511 1.00 0.00 S ATOM 0 H CYS A 20 -4.928 -7.377 0.713 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.325 -8.549 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.733 -9.813 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.574 -10.623 -0.804 1.00 0.00 H new ATOM 298 N ASN A 21 -6.202 -10.404 -1.409 1.00 0.00 N ATOM 299 CA ASN A 21 -7.550 -11.029 -1.305 1.00 0.00 C ATOM 300 C ASN A 21 -7.452 -12.331 -0.509 1.00 0.00 C ATOM 301 O ASN A 21 -8.328 -12.568 0.307 1.00 0.00 O ATOM 302 CB ASN A 21 -8.079 -11.329 -2.710 1.00 0.00 C ATOM 303 CG ASN A 21 -9.600 -11.499 -2.660 1.00 0.00 C ATOM 304 OD1 ASN A 21 -10.120 -12.530 -3.038 1.00 0.00 O ATOM 305 ND2 ASN A 21 -10.341 -10.524 -2.206 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.505 -13.068 -0.728 1.00 0.00 O ATOM 0 H ASN A 21 -5.534 -10.904 -1.996 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.229 -10.345 -0.796 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.816 -10.519 -3.390 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.614 -12.235 -3.099 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.355 -10.629 -2.169 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.906 -9.658 -1.888 1.00 0.00 H new ATOM 314 N PHE B 1 5.168 0.820 -6.536 1.00 0.00 N ATOM 315 CA PHE B 1 4.666 1.839 -5.571 1.00 0.00 C ATOM 316 C PHE B 1 5.713 2.945 -5.409 1.00 0.00 C ATOM 317 O PHE B 1 6.470 2.960 -4.459 1.00 0.00 O ATOM 318 CB PHE B 1 4.407 1.177 -4.215 1.00 0.00 C ATOM 319 CG PHE B 1 5.488 0.160 -3.932 1.00 0.00 C ATOM 320 CD1 PHE B 1 5.387 -1.136 -4.457 1.00 0.00 C ATOM 321 CD2 PHE B 1 6.588 0.511 -3.141 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.389 -2.079 -4.192 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.590 -0.432 -2.874 1.00 0.00 C ATOM 324 CZ PHE B 1 7.490 -1.726 -3.400 1.00 0.00 C ATOM 0 H1 PHE B 1 4.366 0.280 -6.920 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.669 1.295 -7.314 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.820 0.172 -6.049 1.00 0.00 H new ATOM 0 HA PHE B 1 3.737 2.269 -5.946 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.389 1.931 -3.428 1.00 0.00 H new ATOM 0 HB3 PHE B 1 3.430 0.693 -4.216 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.537 -1.408 -5.066 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.665 1.509 -2.736 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.313 -3.077 -4.598 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.438 -0.161 -2.263 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.262 -2.453 -3.195 1.00 0.00 H new ATOM 336 N VAL B 2 5.759 3.874 -6.326 1.00 0.00 N ATOM 337 CA VAL B 2 6.757 4.976 -6.220 1.00 0.00 C ATOM 338 C VAL B 2 6.259 6.007 -5.205 1.00 0.00 C ATOM 339 O VAL B 2 5.185 5.875 -4.653 1.00 0.00 O ATOM 340 CB VAL B 2 6.940 5.635 -7.594 1.00 0.00 C ATOM 341 CG1 VAL B 2 5.781 6.599 -7.873 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.261 6.407 -7.612 1.00 0.00 C ATOM 0 H VAL B 2 5.149 3.917 -7.143 1.00 0.00 H new ATOM 0 HA VAL B 2 7.716 4.578 -5.888 1.00 0.00 H new ATOM 0 HB VAL B 2 6.953 4.863 -8.363 1.00 0.00 H new ATOM 0 HG11 VAL B 2 5.920 7.062 -8.850 1.00 0.00 H new ATOM 0 HG12 VAL B 2 4.840 6.049 -7.862 1.00 0.00 H new ATOM 0 HG13 VAL B 2 5.758 7.372 -7.105 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.395 6.877 -8.587 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.244 7.175 -6.838 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.086 5.720 -7.424 1.00 0.00 H new ATOM 352 N ASN B 3 7.026 7.033 -4.949 1.00 0.00 N ATOM 353 CA ASN B 3 6.577 8.056 -3.961 1.00 0.00 C ATOM 354 C ASN B 3 6.037 9.283 -4.697 1.00 0.00 C ATOM 355 O ASN B 3 6.650 10.332 -4.712 1.00 0.00 O ATOM 356 CB ASN B 3 7.737 8.483 -3.048 1.00 0.00 C ATOM 357 CG ASN B 3 9.016 7.720 -3.410 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.843 8.215 -4.152 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.216 6.530 -2.913 1.00 0.00 N ATOM 0 H ASN B 3 7.936 7.206 -5.377 1.00 0.00 H new ATOM 0 HA ASN B 3 5.792 7.615 -3.347 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.907 9.555 -3.144 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.476 8.294 -2.007 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.065 6.016 -3.147 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.523 6.114 -2.291 1.00 0.00 H new ATOM 366 N GLN B 4 4.886 9.162 -5.297 1.00 0.00 N ATOM 367 CA GLN B 4 4.292 10.317 -6.024 1.00 0.00 C ATOM 368 C GLN B 4 2.783 10.098 -6.151 1.00 0.00 C ATOM 369 O GLN B 4 2.272 9.820 -7.217 1.00 0.00 O ATOM 370 CB GLN B 4 4.914 10.417 -7.417 1.00 0.00 C ATOM 371 CG GLN B 4 4.874 11.870 -7.895 1.00 0.00 C ATOM 372 CD GLN B 4 4.763 11.900 -9.420 1.00 0.00 C ATOM 373 OE1 GLN B 4 4.864 10.876 -10.067 1.00 0.00 O ATOM 374 NE2 GLN B 4 4.560 13.036 -10.027 1.00 0.00 N ATOM 0 H GLN B 4 4.329 8.308 -5.315 1.00 0.00 H new ATOM 0 HA GLN B 4 4.487 11.240 -5.477 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.944 10.060 -7.393 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.372 9.779 -8.115 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.026 12.388 -7.447 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.774 12.395 -7.574 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.475 13.896 -9.485 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.486 13.065 -11.044 1.00 0.00 H new ATOM 383 N HIS B 5 2.067 10.216 -5.065 1.00 0.00 N ATOM 384 CA HIS B 5 0.594 10.010 -5.116 1.00 0.00 C ATOM 385 C HIS B 5 0.292 8.622 -5.683 1.00 0.00 C ATOM 386 O HIS B 5 0.488 8.358 -6.852 1.00 0.00 O ATOM 387 CB HIS B 5 -0.038 11.084 -5.998 1.00 0.00 C ATOM 388 CG HIS B 5 0.036 12.401 -5.280 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.092 13.267 -5.472 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.799 12.970 -4.359 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.875 14.319 -4.671 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.270 14.183 -3.971 1.00 0.00 N ATOM 0 H HIS B 5 2.441 10.447 -4.144 1.00 0.00 H new ATOM 0 HA HIS B 5 0.178 10.082 -4.111 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.484 11.144 -6.953 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.075 10.831 -6.217 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.721 12.540 -3.995 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.535 15.170 -4.595 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.662 14.840 -3.296 1.00 0.00 H new ATOM 400 N LEU B 6 -0.180 7.734 -4.854 1.00 0.00 N ATOM 401 CA LEU B 6 -0.493 6.353 -5.318 1.00 0.00 C ATOM 402 C LEU B 6 -1.864 6.333 -6.002 1.00 0.00 C ATOM 403 O LEU B 6 -1.971 6.295 -7.214 1.00 0.00 O ATOM 404 CB LEU B 6 -0.520 5.421 -4.100 1.00 0.00 C ATOM 405 CG LEU B 6 0.613 4.394 -4.170 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.191 3.250 -5.081 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.889 5.045 -4.713 1.00 0.00 C ATOM 0 H LEU B 6 -0.364 7.907 -3.866 1.00 0.00 H new ATOM 0 HA LEU B 6 0.264 6.023 -6.029 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.428 6.008 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.480 4.906 -4.053 1.00 0.00 H new ATOM 0 HG LEU B 6 0.817 4.014 -3.169 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.993 2.514 -5.136 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.707 2.779 -4.681 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.016 3.637 -6.079 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.686 4.303 -4.757 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.701 5.435 -5.713 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.189 5.861 -4.056 1.00 0.00 H new ATOM 419 N CYS B 7 -2.898 6.327 -5.218 1.00 0.00 N ATOM 420 CA CYS B 7 -4.293 6.287 -5.761 1.00 0.00 C ATOM 421 C CYS B 7 -4.625 4.872 -6.225 1.00 0.00 C ATOM 422 O CYS B 7 -3.826 3.963 -6.117 1.00 0.00 O ATOM 423 CB CYS B 7 -4.460 7.257 -6.939 1.00 0.00 C ATOM 424 SG CYS B 7 -4.151 8.953 -6.388 1.00 0.00 S ATOM 0 H CYS B 7 -2.842 6.348 -4.200 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.973 6.589 -4.964 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.768 6.994 -7.739 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.467 7.176 -7.348 1.00 0.00 H new ATOM 429 N GLY B 8 -5.809 4.680 -6.733 1.00 0.00 N ATOM 430 CA GLY B 8 -6.212 3.327 -7.199 1.00 0.00 C ATOM 431 C GLY B 8 -5.214 2.813 -8.236 1.00 0.00 C ATOM 432 O GLY B 8 -4.622 1.768 -8.068 1.00 0.00 O ATOM 0 H GLY B 8 -6.517 5.405 -6.846 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.257 2.640 -6.354 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.212 3.365 -7.632 1.00 0.00 H new ATOM 436 N SER B 9 -5.030 3.527 -9.312 1.00 0.00 N ATOM 437 CA SER B 9 -4.077 3.052 -10.356 1.00 0.00 C ATOM 438 C SER B 9 -2.747 2.649 -9.717 1.00 0.00 C ATOM 439 O SER B 9 -2.394 1.486 -9.704 1.00 0.00 O ATOM 440 CB SER B 9 -3.836 4.150 -11.388 1.00 0.00 C ATOM 441 OG SER B 9 -3.932 5.423 -10.762 1.00 0.00 O ATOM 0 H SER B 9 -5.494 4.413 -9.514 1.00 0.00 H new ATOM 0 HA SER B 9 -4.512 2.184 -10.851 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.851 4.029 -11.839 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.567 4.073 -12.193 1.00 0.00 H new ATOM 0 HG SER B 9 -3.775 6.127 -11.426 1.00 0.00 H new ATOM 447 N ASP B 10 -1.994 3.583 -9.191 1.00 0.00 N ATOM 448 CA ASP B 10 -0.693 3.194 -8.578 1.00 0.00 C ATOM 449 C ASP B 10 -0.922 2.000 -7.665 1.00 0.00 C ATOM 450 O ASP B 10 -0.132 1.083 -7.613 1.00 0.00 O ATOM 451 CB ASP B 10 -0.113 4.355 -7.777 1.00 0.00 C ATOM 452 CG ASP B 10 0.091 5.563 -8.690 1.00 0.00 C ATOM 453 OD1 ASP B 10 -0.619 5.662 -9.677 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.955 6.368 -8.387 1.00 0.00 O ATOM 0 H ASP B 10 -2.219 4.577 -9.160 1.00 0.00 H new ATOM 0 HA ASP B 10 0.015 2.933 -9.364 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.784 4.615 -6.959 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.837 4.061 -7.329 1.00 0.00 H new ATOM 459 N LEU B 11 -2.016 1.989 -6.966 1.00 0.00 N ATOM 460 CA LEU B 11 -2.310 0.830 -6.085 1.00 0.00 C ATOM 461 C LEU B 11 -2.300 -0.416 -6.961 1.00 0.00 C ATOM 462 O LEU B 11 -1.318 -1.129 -7.029 1.00 0.00 O ATOM 463 CB LEU B 11 -3.697 1.011 -5.442 1.00 0.00 C ATOM 464 CG LEU B 11 -3.590 1.522 -3.989 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.271 2.259 -3.757 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.737 2.494 -3.716 1.00 0.00 C ATOM 0 H LEU B 11 -2.718 2.729 -6.965 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.571 0.745 -5.288 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.283 1.715 -6.033 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.231 0.061 -5.455 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.637 0.662 -3.322 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.225 2.607 -2.725 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.438 1.583 -3.949 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.208 3.113 -4.431 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.668 2.859 -2.691 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.673 3.335 -4.406 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.689 1.982 -3.855 1.00 0.00 H new ATOM 478 N VAL B 12 -3.385 -0.667 -7.637 1.00 0.00 N ATOM 479 CA VAL B 12 -3.462 -1.859 -8.543 1.00 0.00 C ATOM 480 C VAL B 12 -2.102 -2.051 -9.228 1.00 0.00 C ATOM 481 O VAL B 12 -1.700 -3.157 -9.534 1.00 0.00 O ATOM 482 CB VAL B 12 -4.600 -1.687 -9.599 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.239 -0.303 -9.496 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.062 -1.851 -11.027 1.00 0.00 C ATOM 0 H VAL B 12 -4.230 -0.097 -7.604 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.699 -2.745 -7.954 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.341 -2.459 -9.390 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.028 -0.210 -10.242 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.664 -0.171 -8.501 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.482 0.461 -9.671 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.877 -1.726 -11.740 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.296 -1.099 -11.216 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.630 -2.845 -11.141 1.00 0.00 H new ATOM 494 N GLU B 13 -1.387 -0.983 -9.454 1.00 0.00 N ATOM 495 CA GLU B 13 -0.050 -1.112 -10.096 1.00 0.00 C ATOM 496 C GLU B 13 0.932 -1.643 -9.056 1.00 0.00 C ATOM 497 O GLU B 13 1.445 -2.738 -9.175 1.00 0.00 O ATOM 498 CB GLU B 13 0.416 0.256 -10.598 1.00 0.00 C ATOM 499 CG GLU B 13 -0.627 0.830 -11.559 1.00 0.00 C ATOM 500 CD GLU B 13 -0.006 0.993 -12.947 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.825 1.872 -13.103 1.00 0.00 O ATOM 502 OE2 GLU B 13 -0.372 0.236 -13.831 1.00 0.00 O ATOM 0 H GLU B 13 -1.670 -0.031 -9.223 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.104 -1.795 -10.943 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.562 0.933 -9.757 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.378 0.162 -11.102 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.492 0.169 -11.611 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.984 1.793 -11.193 1.00 0.00 H new ATOM 509 N ALA B 14 1.167 -0.896 -8.014 1.00 0.00 N ATOM 510 CA ALA B 14 2.077 -1.388 -6.953 1.00 0.00 C ATOM 511 C ALA B 14 1.515 -2.718 -6.487 1.00 0.00 C ATOM 512 O ALA B 14 2.154 -3.749 -6.546 1.00 0.00 O ATOM 513 CB ALA B 14 2.090 -0.391 -5.793 1.00 0.00 C ATOM 0 H ALA B 14 0.769 0.029 -7.855 1.00 0.00 H new ATOM 0 HA ALA B 14 3.098 -1.500 -7.319 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.759 -0.751 -5.011 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.438 0.578 -6.150 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.083 -0.289 -5.390 1.00 0.00 H new ATOM 519 N LEU B 15 0.295 -2.684 -6.052 1.00 0.00 N ATOM 520 CA LEU B 15 -0.393 -3.925 -5.598 1.00 0.00 C ATOM 521 C LEU B 15 -0.043 -5.077 -6.543 1.00 0.00 C ATOM 522 O LEU B 15 0.147 -6.204 -6.126 1.00 0.00 O ATOM 523 CB LEU B 15 -1.909 -3.704 -5.631 1.00 0.00 C ATOM 524 CG LEU B 15 -2.394 -3.154 -4.287 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.876 -1.730 -4.094 1.00 0.00 C ATOM 526 CD2 LEU B 15 -3.921 -3.132 -4.273 1.00 0.00 C ATOM 0 H LEU B 15 -0.269 -1.836 -5.989 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.072 -4.166 -4.585 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.165 -3.008 -6.430 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.416 -4.643 -5.852 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.022 -3.790 -3.484 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.224 -1.343 -3.136 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.786 -1.734 -4.110 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.248 -1.095 -4.898 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.271 -2.741 -3.317 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.283 -2.495 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.301 -4.144 -4.411 1.00 0.00 H new ATOM 538 N TYR B 16 0.032 -4.801 -7.814 1.00 0.00 N ATOM 539 CA TYR B 16 0.355 -5.875 -8.799 1.00 0.00 C ATOM 540 C TYR B 16 1.763 -6.408 -8.545 1.00 0.00 C ATOM 541 O TYR B 16 2.053 -7.566 -8.774 1.00 0.00 O ATOM 542 CB TYR B 16 0.276 -5.305 -10.217 1.00 0.00 C ATOM 543 CG TYR B 16 -1.040 -5.699 -10.842 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.517 -7.009 -10.705 1.00 0.00 C ATOM 545 CD2 TYR B 16 -1.787 -4.753 -11.556 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.740 -7.374 -11.283 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.010 -5.116 -12.134 1.00 0.00 C ATOM 548 CZ TYR B 16 -3.487 -6.428 -11.997 1.00 0.00 C ATOM 549 OH TYR B 16 -4.694 -6.785 -12.565 1.00 0.00 O ATOM 0 H TYR B 16 -0.117 -3.876 -8.217 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.362 -6.689 -8.689 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.368 -4.219 -10.190 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.104 -5.680 -10.819 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.942 -7.738 -10.154 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.419 -3.743 -11.661 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.107 -8.384 -11.178 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.585 -4.386 -12.685 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.082 -6.010 -13.023 1.00 0.00 H new ATOM 559 N LEU B 17 2.638 -5.574 -8.072 1.00 0.00 N ATOM 560 CA LEU B 17 4.032 -6.026 -7.800 1.00 0.00 C ATOM 561 C LEU B 17 4.157 -6.438 -6.341 1.00 0.00 C ATOM 562 O LEU B 17 5.090 -7.113 -5.953 1.00 0.00 O ATOM 563 CB LEU B 17 5.004 -4.879 -8.064 1.00 0.00 C ATOM 564 CG LEU B 17 4.831 -4.377 -9.491 1.00 0.00 C ATOM 565 CD1 LEU B 17 5.210 -2.900 -9.550 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.747 -5.180 -10.416 1.00 0.00 C ATOM 0 H LEU B 17 2.451 -4.594 -7.860 1.00 0.00 H new ATOM 0 HA LEU B 17 4.265 -6.870 -8.450 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.824 -4.068 -7.359 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.029 -5.215 -7.908 1.00 0.00 H new ATOM 0 HG LEU B 17 3.795 -4.499 -9.808 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.089 -2.534 -10.569 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.564 -2.332 -8.881 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.248 -2.778 -9.242 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.629 -4.827 -11.441 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.783 -5.050 -10.104 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.482 -6.236 -10.363 1.00 0.00 H new ATOM 578 N VAL B 18 3.237 -6.022 -5.523 1.00 0.00 N ATOM 579 CA VAL B 18 3.324 -6.374 -4.085 1.00 0.00 C ATOM 580 C VAL B 18 2.412 -7.565 -3.781 1.00 0.00 C ATOM 581 O VAL B 18 2.670 -8.354 -2.894 1.00 0.00 O ATOM 582 CB VAL B 18 2.900 -5.162 -3.241 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.353 -3.876 -3.932 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.375 -5.130 -3.091 1.00 0.00 C ATOM 0 H VAL B 18 2.431 -5.455 -5.787 1.00 0.00 H new ATOM 0 HA VAL B 18 4.350 -6.648 -3.840 1.00 0.00 H new ATOM 0 HB VAL B 18 3.361 -5.242 -2.256 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.052 -3.016 -3.334 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.438 -3.883 -4.038 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.892 -3.811 -4.918 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.086 -4.267 -2.491 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.914 -5.058 -4.076 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.039 -6.043 -2.599 1.00 0.00 H new ATOM 594 N CYS B 19 1.336 -7.683 -4.502 1.00 0.00 N ATOM 595 CA CYS B 19 0.385 -8.801 -4.255 1.00 0.00 C ATOM 596 C CYS B 19 -0.320 -9.160 -5.563 1.00 0.00 C ATOM 597 O CYS B 19 -1.531 -9.192 -5.639 1.00 0.00 O ATOM 598 CB CYS B 19 -0.653 -8.357 -3.220 1.00 0.00 C ATOM 599 SG CYS B 19 -1.166 -9.776 -2.220 1.00 0.00 S ATOM 0 H CYS B 19 1.072 -7.050 -5.257 1.00 0.00 H new ATOM 0 HA CYS B 19 0.925 -9.671 -3.882 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.233 -7.582 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -1.518 -7.922 -3.722 1.00 0.00 H new ATOM 604 N GLY B 20 0.431 -9.427 -6.596 1.00 0.00 N ATOM 605 CA GLY B 20 -0.194 -9.780 -7.902 1.00 0.00 C ATOM 606 C GLY B 20 -0.472 -11.285 -7.952 1.00 0.00 C ATOM 607 O GLY B 20 -0.631 -11.860 -9.010 1.00 0.00 O ATOM 0 H GLY B 20 1.451 -9.416 -6.592 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.123 -9.224 -8.034 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.467 -9.495 -8.721 1.00 0.00 H new ATOM 611 N GLU B 21 -0.528 -11.926 -6.817 1.00 0.00 N ATOM 612 CA GLU B 21 -0.791 -13.392 -6.801 1.00 0.00 C ATOM 613 C GLU B 21 -2.293 -13.643 -6.657 1.00 0.00 C ATOM 614 O GLU B 21 -2.958 -13.044 -5.838 1.00 0.00 O ATOM 615 CB GLU B 21 -0.047 -14.024 -5.625 1.00 0.00 C ATOM 616 CG GLU B 21 1.423 -13.606 -5.678 1.00 0.00 C ATOM 617 CD GLU B 21 2.294 -14.731 -5.117 1.00 0.00 C ATOM 618 OE1 GLU B 21 1.766 -15.808 -4.895 1.00 0.00 O ATOM 619 OE2 GLU B 21 3.474 -14.496 -4.919 1.00 0.00 O ATOM 0 H GLU B 21 -0.403 -11.497 -5.900 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.443 -13.837 -7.733 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.494 -13.706 -4.683 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.131 -15.110 -5.667 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.713 -13.385 -6.705 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.574 -12.693 -5.102 1.00 0.00 H new ATOM 626 N ARG B 22 -2.830 -14.518 -7.465 1.00 0.00 N ATOM 627 CA ARG B 22 -4.289 -14.816 -7.404 1.00 0.00 C ATOM 628 C ARG B 22 -5.074 -13.505 -7.371 1.00 0.00 C ATOM 629 O ARG B 22 -6.204 -13.453 -6.927 1.00 0.00 O ATOM 630 CB ARG B 22 -4.603 -15.665 -6.166 1.00 0.00 C ATOM 631 CG ARG B 22 -4.531 -14.818 -4.891 1.00 0.00 C ATOM 632 CD ARG B 22 -5.523 -15.366 -3.865 1.00 0.00 C ATOM 633 NE ARG B 22 -5.185 -16.785 -3.559 1.00 0.00 N ATOM 634 CZ ARG B 22 -4.063 -17.075 -2.961 1.00 0.00 C ATOM 635 NH1 ARG B 22 -3.865 -16.702 -1.726 1.00 0.00 N ATOM 636 NH2 ARG B 22 -3.136 -17.732 -3.601 1.00 0.00 N ATOM 0 H ARG B 22 -2.314 -15.043 -8.171 1.00 0.00 H new ATOM 0 HA ARG B 22 -4.582 -15.382 -8.288 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.597 -16.102 -6.262 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -3.897 -16.492 -6.098 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.520 -14.838 -4.484 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.762 -13.777 -5.118 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.489 -14.768 -2.954 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -6.539 -15.298 -4.253 1.00 0.00 H new ATOM 0 HE ARG B 22 -5.832 -17.530 -3.818 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.588 -16.183 -1.228 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.987 -16.929 -1.259 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.289 -18.018 -4.568 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.258 -17.960 -3.135 1.00 0.00 H new ATOM 650 N GLY B 23 -4.482 -12.448 -7.852 1.00 0.00 N ATOM 651 CA GLY B 23 -5.186 -11.133 -7.870 1.00 0.00 C ATOM 652 C GLY B 23 -5.257 -10.548 -6.457 1.00 0.00 C ATOM 653 O GLY B 23 -5.170 -11.256 -5.473 1.00 0.00 O ATOM 0 H GLY B 23 -3.537 -12.437 -8.235 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.663 -10.442 -8.531 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.192 -11.257 -8.270 1.00 0.00 H new ATOM 657 N PHE B 24 -5.420 -9.256 -6.353 1.00 0.00 N ATOM 658 CA PHE B 24 -5.504 -8.610 -5.011 1.00 0.00 C ATOM 659 C PHE B 24 -6.851 -7.900 -4.880 1.00 0.00 C ATOM 660 O PHE B 24 -7.736 -8.076 -5.694 1.00 0.00 O ATOM 661 CB PHE B 24 -4.373 -7.590 -4.861 1.00 0.00 C ATOM 662 CG PHE B 24 -4.373 -6.659 -6.049 1.00 0.00 C ATOM 663 CD1 PHE B 24 -5.431 -5.758 -6.228 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.318 -6.695 -6.970 1.00 0.00 C ATOM 665 CE1 PHE B 24 -5.434 -4.892 -7.329 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.320 -5.830 -8.071 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.378 -4.928 -8.251 1.00 0.00 C ATOM 0 H PHE B 24 -5.499 -8.617 -7.144 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.411 -9.368 -4.233 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.502 -7.021 -3.940 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.414 -8.103 -4.788 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.244 -5.731 -5.517 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.503 -7.390 -6.831 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.249 -4.197 -7.468 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.507 -5.858 -8.781 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.380 -4.261 -9.100 1.00 0.00 H new ATOM 677 N PHE B 25 -7.019 -7.099 -3.864 1.00 0.00 N ATOM 678 CA PHE B 25 -8.318 -6.389 -3.695 1.00 0.00 C ATOM 679 C PHE B 25 -8.124 -5.106 -2.883 1.00 0.00 C ATOM 680 O PHE B 25 -7.904 -5.144 -1.689 1.00 0.00 O ATOM 681 CB PHE B 25 -9.304 -7.297 -2.960 1.00 0.00 C ATOM 682 CG PHE B 25 -10.694 -6.719 -3.076 1.00 0.00 C ATOM 683 CD1 PHE B 25 -11.336 -6.683 -4.321 1.00 0.00 C ATOM 684 CD2 PHE B 25 -11.340 -6.214 -1.939 1.00 0.00 C ATOM 685 CE1 PHE B 25 -12.623 -6.144 -4.430 1.00 0.00 C ATOM 686 CE2 PHE B 25 -12.629 -5.675 -2.048 1.00 0.00 C ATOM 687 CZ PHE B 25 -13.270 -5.640 -3.294 1.00 0.00 C ATOM 0 H PHE B 25 -6.318 -6.906 -3.148 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.706 -6.134 -4.681 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.278 -8.301 -3.384 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.021 -7.387 -1.911 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.837 -7.071 -5.197 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.845 -6.240 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.117 -6.117 -5.390 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.128 -5.287 -1.172 1.00 0.00 H new ATOM 0 HZ PHE B 25 -14.263 -5.224 -3.378 1.00 0.00 H new ATOM 697 N TYR B 26 -8.232 -3.972 -3.518 1.00 0.00 N ATOM 698 CA TYR B 26 -8.087 -2.688 -2.779 1.00 0.00 C ATOM 699 C TYR B 26 -9.354 -1.861 -3.006 1.00 0.00 C ATOM 700 O TYR B 26 -10.157 -2.172 -3.863 1.00 0.00 O ATOM 701 CB TYR B 26 -6.855 -1.925 -3.278 1.00 0.00 C ATOM 702 CG TYR B 26 -7.118 -1.364 -4.654 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.034 -2.200 -5.775 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.443 -0.011 -4.811 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.276 -1.682 -7.054 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.685 0.508 -6.091 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.602 -0.329 -7.212 1.00 0.00 C ATOM 708 OH TYR B 26 -7.841 0.180 -8.472 1.00 0.00 O ATOM 0 H TYR B 26 -8.415 -3.880 -4.517 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.954 -2.881 -1.715 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.613 -1.117 -2.587 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.992 -2.590 -3.306 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.783 -3.243 -5.653 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.507 0.633 -3.946 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.211 -2.326 -7.918 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.935 1.552 -6.213 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.055 1.134 -8.404 1.00 0.00 H new ATOM 718 N THR B 27 -9.559 -0.827 -2.240 1.00 0.00 N ATOM 719 CA THR B 27 -10.799 -0.016 -2.421 1.00 0.00 C ATOM 720 C THR B 27 -10.459 1.473 -2.445 1.00 0.00 C ATOM 721 O THR B 27 -9.666 1.950 -1.666 1.00 0.00 O ATOM 722 CB THR B 27 -11.777 -0.302 -1.270 1.00 0.00 C ATOM 723 OG1 THR B 27 -12.424 0.902 -0.887 1.00 0.00 O ATOM 724 CG2 THR B 27 -11.029 -0.883 -0.066 1.00 0.00 C ATOM 0 H THR B 27 -8.930 -0.509 -1.503 1.00 0.00 H new ATOM 0 HA THR B 27 -11.262 -0.288 -3.369 1.00 0.00 H new ATOM 0 HB THR B 27 -12.517 -1.027 -1.610 1.00 0.00 H new ATOM 0 HG1 THR B 27 -13.049 0.719 -0.154 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.735 -1.080 0.741 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.540 -1.813 -0.356 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.279 -0.170 0.275 1.00 0.00 H new