USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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= -0.552 K(o=-0.55,f=-3.9!) USER MOD Single : A 8 HIS : no HD1:sc= -0.0314 X(o=-0.031,f=-0.0017) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.567 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0077 USER MOD Single : A 21 ASN : amide:sc= -0.0537 X(o=-0.054,f=0) USER MOD Single : B 1 PHE N :NH3+ -150:sc= 0.0121 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -2.49! C(o=-2.5!,f=-7.7!) USER MOD Single : B 4 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.7!) USER MOD Single : B 5 HIS : no HD1:sc= -3.04 K(o=-3,f=-6.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= -0.25 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -5.511 0.685 -0.256 1.00 0.00 N ATOM 11 CA LEU A 2 -4.023 0.750 -0.175 1.00 0.00 C ATOM 12 C LEU A 2 -3.495 1.721 -1.231 1.00 0.00 C ATOM 13 O LEU A 2 -2.380 1.600 -1.699 1.00 0.00 O ATOM 14 CB LEU A 2 -3.438 -0.641 -0.429 1.00 0.00 C ATOM 15 CG LEU A 2 -4.006 -1.630 0.592 1.00 0.00 C ATOM 16 CD1 LEU A 2 -3.939 -1.018 1.992 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.461 -1.941 0.241 1.00 0.00 C ATOM 0 HA LEU A 2 -3.729 1.095 0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.678 -0.969 -1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.351 -0.609 -0.354 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.420 -2.549 0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.344 -1.724 2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.902 -0.795 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.524 -0.098 2.015 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.868 -2.645 0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.045 -1.021 0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.509 -2.379 -0.756 1.00 0.00 H new ATOM 29 N LEU A 3 -4.288 2.684 -1.612 1.00 0.00 N ATOM 30 CA LEU A 3 -3.833 3.662 -2.639 1.00 0.00 C ATOM 31 C LEU A 3 -3.562 5.005 -1.969 1.00 0.00 C ATOM 32 O LEU A 3 -2.691 5.747 -2.368 1.00 0.00 O ATOM 33 CB LEU A 3 -4.918 3.836 -3.705 1.00 0.00 C ATOM 34 CG LEU A 3 -5.763 2.563 -3.799 1.00 0.00 C ATOM 35 CD1 LEU A 3 -7.011 2.838 -4.638 1.00 0.00 C ATOM 36 CD2 LEU A 3 -4.940 1.455 -4.455 1.00 0.00 C ATOM 0 H LEU A 3 -5.232 2.836 -1.256 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.922 3.294 -3.110 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.552 4.687 -3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.461 4.052 -4.671 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.062 2.250 -2.799 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.612 1.931 -4.704 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.597 3.628 -4.170 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.715 3.151 -5.639 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.540 0.548 -4.523 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.641 1.768 -5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.051 1.258 -3.855 1.00 0.00 H new ATOM 48 N GLU A 4 -4.303 5.320 -0.953 1.00 0.00 N ATOM 49 CA GLU A 4 -4.089 6.617 -0.254 1.00 0.00 C ATOM 50 C GLU A 4 -2.689 6.636 0.365 1.00 0.00 C ATOM 51 O GLU A 4 -2.135 7.682 0.639 1.00 0.00 O ATOM 52 CB GLU A 4 -5.138 6.786 0.846 1.00 0.00 C ATOM 53 CG GLU A 4 -5.596 8.245 0.894 1.00 0.00 C ATOM 54 CD GLU A 4 -4.685 9.036 1.835 1.00 0.00 C ATOM 55 OE1 GLU A 4 -4.171 8.443 2.768 1.00 0.00 O ATOM 56 OE2 GLU A 4 -4.516 10.222 1.604 1.00 0.00 O ATOM 0 H GLU A 4 -5.049 4.738 -0.573 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.182 7.435 -0.969 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.989 6.133 0.655 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.721 6.493 1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.568 8.679 -0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.629 8.302 1.238 1.00 0.00 H new ATOM 63 N GLN A 5 -2.113 5.485 0.588 1.00 0.00 N ATOM 64 CA GLN A 5 -0.750 5.439 1.190 1.00 0.00 C ATOM 65 C GLN A 5 0.281 5.068 0.121 1.00 0.00 C ATOM 66 O GLN A 5 1.446 5.396 0.226 1.00 0.00 O ATOM 67 CB GLN A 5 -0.724 4.390 2.304 1.00 0.00 C ATOM 68 CG GLN A 5 0.123 4.901 3.471 1.00 0.00 C ATOM 69 CD GLN A 5 -0.628 6.017 4.199 1.00 0.00 C ATOM 70 OE1 GLN A 5 -1.620 6.518 3.708 1.00 0.00 O ATOM 71 NE2 GLN A 5 -0.194 6.430 5.359 1.00 0.00 N ATOM 0 H GLN A 5 -2.527 4.576 0.380 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.505 6.419 1.599 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.738 4.179 2.643 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.313 3.454 1.926 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.340 4.085 4.160 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.080 5.272 3.104 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.639 6.009 5.771 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.688 7.173 5.853 1.00 0.00 H new ATOM 80 N CYS A 6 -0.139 4.377 -0.901 1.00 0.00 N ATOM 81 CA CYS A 6 0.816 3.971 -1.973 1.00 0.00 C ATOM 82 C CYS A 6 0.628 4.855 -3.209 1.00 0.00 C ATOM 83 O CYS A 6 1.530 5.021 -4.006 1.00 0.00 O ATOM 84 CB CYS A 6 0.563 2.510 -2.346 1.00 0.00 C ATOM 85 SG CYS A 6 0.367 1.533 -0.836 1.00 0.00 S ATOM 0 H CYS A 6 -1.103 4.075 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 6 1.836 4.088 -1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.332 2.430 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.394 2.124 -2.937 1.00 0.00 H new ATOM 90 N CYS A 7 -0.534 5.424 -3.378 1.00 0.00 N ATOM 91 CA CYS A 7 -0.773 6.296 -4.564 1.00 0.00 C ATOM 92 C CYS A 7 -0.471 7.747 -4.189 1.00 0.00 C ATOM 93 O CYS A 7 0.108 8.490 -4.956 1.00 0.00 O ATOM 94 CB CYS A 7 -2.235 6.175 -5.005 1.00 0.00 C ATOM 95 SG CYS A 7 -2.476 7.037 -6.581 1.00 0.00 S ATOM 0 H CYS A 7 -1.329 5.323 -2.746 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.124 5.986 -5.383 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.507 5.125 -5.110 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.890 6.600 -4.244 1.00 0.00 H new ATOM 100 N HIS A 8 -0.855 8.154 -3.010 1.00 0.00 N ATOM 101 CA HIS A 8 -0.588 9.553 -2.582 1.00 0.00 C ATOM 102 C HIS A 8 0.816 9.634 -1.979 1.00 0.00 C ATOM 103 O HIS A 8 1.453 10.669 -1.999 1.00 0.00 O ATOM 104 CB HIS A 8 -1.619 9.968 -1.532 1.00 0.00 C ATOM 105 CG HIS A 8 -1.467 11.433 -1.233 1.00 0.00 C ATOM 106 ND1 HIS A 8 -1.547 11.916 0.056 1.00 0.00 N ATOM 107 CD2 HIS A 8 -1.243 12.502 -2.057 1.00 0.00 C ATOM 108 CE1 HIS A 8 -1.372 13.243 -0.018 1.00 0.00 C ATOM 109 NE2 HIS A 8 -1.183 13.647 -1.291 1.00 0.00 N ATOM 0 H HIS A 8 -1.342 7.576 -2.325 1.00 0.00 H new ATOM 0 HA HIS A 8 -0.657 10.221 -3.441 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.626 9.762 -1.895 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.482 9.384 -0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.132 12.457 -3.130 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.381 13.906 0.835 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.028 14.600 -1.619 1.00 0.00 H new ATOM 117 N SER A 9 1.300 8.547 -1.447 1.00 0.00 N ATOM 118 CA SER A 9 2.661 8.551 -0.844 1.00 0.00 C ATOM 119 C SER A 9 3.398 7.274 -1.253 1.00 0.00 C ATOM 120 O SER A 9 2.941 6.525 -2.092 1.00 0.00 O ATOM 121 CB SER A 9 2.544 8.606 0.679 1.00 0.00 C ATOM 122 OG SER A 9 1.578 9.584 1.042 1.00 0.00 O ATOM 0 H SER A 9 0.810 7.653 -1.404 1.00 0.00 H new ATOM 0 HA SER A 9 3.214 9.422 -1.196 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.254 7.630 1.068 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.510 8.851 1.121 1.00 0.00 H new ATOM 0 HG SER A 9 1.500 9.620 2.018 1.00 0.00 H new ATOM 128 N ILE A 10 4.533 7.018 -0.663 1.00 0.00 N ATOM 129 CA ILE A 10 5.293 5.785 -1.018 1.00 0.00 C ATOM 130 C ILE A 10 4.960 4.683 -0.008 1.00 0.00 C ATOM 131 O ILE A 10 4.850 4.926 1.177 1.00 0.00 O ATOM 132 CB ILE A 10 6.796 6.086 -0.982 1.00 0.00 C ATOM 133 CG1 ILE A 10 7.183 6.878 -2.234 1.00 0.00 C ATOM 134 CG2 ILE A 10 7.586 4.776 -0.949 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.288 8.112 -2.356 1.00 0.00 C ATOM 0 H ILE A 10 4.967 7.607 0.048 1.00 0.00 H new ATOM 0 HA ILE A 10 5.018 5.455 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 10 7.026 6.669 -0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.229 7.179 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.079 6.251 -3.120 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.653 4.995 -0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.311 4.208 -0.061 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.357 4.191 -1.839 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.564 8.675 -3.247 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.246 7.800 -2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.415 8.742 -1.475 1.00 0.00 H new ATOM 147 N CYS A 11 4.799 3.472 -0.467 1.00 0.00 N ATOM 148 CA CYS A 11 4.473 2.358 0.468 1.00 0.00 C ATOM 149 C CYS A 11 5.694 1.447 0.623 1.00 0.00 C ATOM 150 O CYS A 11 6.602 1.468 -0.185 1.00 0.00 O ATOM 151 CB CYS A 11 3.301 1.548 -0.091 1.00 0.00 C ATOM 152 SG CYS A 11 1.740 2.303 0.431 1.00 0.00 S ATOM 0 H CYS A 11 4.879 3.206 -1.448 1.00 0.00 H new ATOM 0 HA CYS A 11 4.200 2.769 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.355 1.514 -1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.355 0.518 0.263 1.00 0.00 H new ATOM 157 N SER A 12 5.725 0.649 1.656 1.00 0.00 N ATOM 158 CA SER A 12 6.889 -0.261 1.861 1.00 0.00 C ATOM 159 C SER A 12 6.457 -1.708 1.615 1.00 0.00 C ATOM 160 O SER A 12 5.386 -2.122 2.011 1.00 0.00 O ATOM 161 CB SER A 12 7.398 -0.119 3.297 1.00 0.00 C ATOM 162 OG SER A 12 6.290 -0.106 4.188 1.00 0.00 O ATOM 0 H SER A 12 4.996 0.588 2.366 1.00 0.00 H new ATOM 0 HA SER A 12 7.684 0.003 1.164 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.067 -0.944 3.542 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.975 0.800 3.402 1.00 0.00 H new ATOM 0 HG SER A 12 6.612 -0.017 5.109 1.00 0.00 H new ATOM 168 N LEU A 13 7.283 -2.483 0.965 1.00 0.00 N ATOM 169 CA LEU A 13 6.924 -3.899 0.695 1.00 0.00 C ATOM 170 C LEU A 13 6.475 -4.567 1.997 1.00 0.00 C ATOM 171 O LEU A 13 5.552 -5.357 2.015 1.00 0.00 O ATOM 172 CB LEU A 13 8.148 -4.626 0.140 1.00 0.00 C ATOM 173 CG LEU A 13 8.869 -3.730 -0.869 1.00 0.00 C ATOM 174 CD1 LEU A 13 10.167 -3.207 -0.252 1.00 0.00 C ATOM 175 CD2 LEU A 13 9.192 -4.539 -2.127 1.00 0.00 C ATOM 0 H LEU A 13 8.194 -2.192 0.609 1.00 0.00 H new ATOM 0 HA LEU A 13 6.112 -3.943 -0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.824 -4.892 0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.844 -5.557 -0.339 1.00 0.00 H new ATOM 0 HG LEU A 13 8.228 -2.888 -1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.680 -2.569 -0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.938 -2.632 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.809 -4.047 0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.706 -3.902 -2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.833 -5.380 -1.864 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.267 -4.912 -2.567 1.00 0.00 H new ATOM 187 N TYR A 14 7.122 -4.255 3.086 1.00 0.00 N ATOM 188 CA TYR A 14 6.734 -4.869 4.387 1.00 0.00 C ATOM 189 C TYR A 14 5.284 -4.518 4.704 1.00 0.00 C ATOM 190 O TYR A 14 4.455 -5.378 4.923 1.00 0.00 O ATOM 191 CB TYR A 14 7.644 -4.335 5.494 1.00 0.00 C ATOM 192 CG TYR A 14 7.319 -5.033 6.793 1.00 0.00 C ATOM 193 CD1 TYR A 14 7.883 -6.284 7.076 1.00 0.00 C ATOM 194 CD2 TYR A 14 6.455 -4.429 7.715 1.00 0.00 C ATOM 195 CE1 TYR A 14 7.581 -6.931 8.282 1.00 0.00 C ATOM 196 CE2 TYR A 14 6.152 -5.076 8.921 1.00 0.00 C ATOM 197 CZ TYR A 14 6.717 -6.328 9.204 1.00 0.00 C ATOM 198 OH TYR A 14 6.419 -6.964 10.391 1.00 0.00 O ATOM 0 H TYR A 14 7.903 -3.601 3.131 1.00 0.00 H new ATOM 0 HA TYR A 14 6.838 -5.952 4.323 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.689 -4.500 5.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.509 -3.259 5.603 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.550 -6.749 6.365 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.022 -3.464 7.497 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.015 -7.896 8.500 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.484 -4.611 9.631 1.00 0.00 H new ATOM 0 HH TYR A 14 5.806 -6.408 10.915 1.00 0.00 H new ATOM 208 N GLN A 15 4.977 -3.257 4.727 1.00 0.00 N ATOM 209 CA GLN A 15 3.582 -2.833 5.028 1.00 0.00 C ATOM 210 C GLN A 15 2.703 -3.084 3.803 1.00 0.00 C ATOM 211 O GLN A 15 1.496 -3.181 3.899 1.00 0.00 O ATOM 212 CB GLN A 15 3.563 -1.342 5.374 1.00 0.00 C ATOM 213 CG GLN A 15 2.773 -1.129 6.668 1.00 0.00 C ATOM 214 CD GLN A 15 1.783 0.021 6.481 1.00 0.00 C ATOM 215 OE1 GLN A 15 0.604 -0.202 6.287 1.00 0.00 O ATOM 216 NE2 GLN A 15 2.213 1.253 6.532 1.00 0.00 N ATOM 0 H GLN A 15 5.633 -2.496 4.550 1.00 0.00 H new ATOM 0 HA GLN A 15 3.201 -3.405 5.875 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.581 -0.972 5.492 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.110 -0.775 4.561 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.240 -2.041 6.935 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.454 -0.906 7.489 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.202 1.442 6.695 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.560 2.027 6.409 1.00 0.00 H new ATOM 225 N LEU A 16 3.304 -3.203 2.653 1.00 0.00 N ATOM 226 CA LEU A 16 2.513 -3.459 1.421 1.00 0.00 C ATOM 227 C LEU A 16 2.121 -4.934 1.391 1.00 0.00 C ATOM 228 O LEU A 16 1.124 -5.315 0.810 1.00 0.00 O ATOM 229 CB LEU A 16 3.361 -3.124 0.192 1.00 0.00 C ATOM 230 CG LEU A 16 2.467 -3.059 -1.048 1.00 0.00 C ATOM 231 CD1 LEU A 16 3.057 -2.069 -2.054 1.00 0.00 C ATOM 232 CD2 LEU A 16 2.387 -4.445 -1.688 1.00 0.00 C ATOM 0 H LEU A 16 4.312 -3.134 2.514 1.00 0.00 H new ATOM 0 HA LEU A 16 1.617 -2.838 1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.868 -2.170 0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.135 -3.879 0.055 1.00 0.00 H new ATOM 0 HG LEU A 16 1.469 -2.730 -0.759 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.419 -2.024 -2.937 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.117 -1.080 -1.599 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.055 -2.397 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.751 -4.401 -2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.386 -4.771 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.967 -5.152 -0.973 1.00 0.00 H new ATOM 244 N GLU A 17 2.900 -5.768 2.025 1.00 0.00 N ATOM 245 CA GLU A 17 2.577 -7.218 2.043 1.00 0.00 C ATOM 246 C GLU A 17 1.401 -7.464 2.991 1.00 0.00 C ATOM 247 O GLU A 17 0.860 -8.551 3.055 1.00 0.00 O ATOM 248 CB GLU A 17 3.795 -8.011 2.522 1.00 0.00 C ATOM 249 CG GLU A 17 4.305 -8.894 1.383 1.00 0.00 C ATOM 250 CD GLU A 17 5.619 -9.557 1.797 1.00 0.00 C ATOM 251 OE1 GLU A 17 6.291 -9.010 2.655 1.00 0.00 O ATOM 252 OE2 GLU A 17 5.931 -10.601 1.247 1.00 0.00 O ATOM 0 H GLU A 17 3.746 -5.505 2.531 1.00 0.00 H new ATOM 0 HA GLU A 17 2.309 -7.543 1.037 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.581 -7.330 2.849 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.528 -8.625 3.382 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.563 -9.655 1.139 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.455 -8.295 0.485 1.00 0.00 H new ATOM 259 N ASN A 18 1.000 -6.463 3.727 1.00 0.00 N ATOM 260 CA ASN A 18 -0.141 -6.644 4.666 1.00 0.00 C ATOM 261 C ASN A 18 -1.434 -6.818 3.868 1.00 0.00 C ATOM 262 O ASN A 18 -2.460 -7.191 4.402 1.00 0.00 O ATOM 263 CB ASN A 18 -0.261 -5.411 5.566 1.00 0.00 C ATOM 264 CG ASN A 18 0.239 -5.752 6.971 1.00 0.00 C ATOM 265 OD1 ASN A 18 1.420 -5.666 7.245 1.00 0.00 O ATOM 266 ND2 ASN A 18 -0.615 -6.138 7.879 1.00 0.00 N ATOM 0 H ASN A 18 1.413 -5.530 3.718 1.00 0.00 H new ATOM 0 HA ASN A 18 0.030 -7.528 5.280 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.321 -4.588 5.152 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.298 -5.079 5.609 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.291 -6.368 8.819 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.606 -6.210 7.649 1.00 0.00 H new ATOM 273 N TYR A 19 -1.395 -6.551 2.590 1.00 0.00 N ATOM 274 CA TYR A 19 -2.624 -6.701 1.761 1.00 0.00 C ATOM 275 C TYR A 19 -2.624 -8.076 1.089 1.00 0.00 C ATOM 276 O TYR A 19 -3.419 -8.349 0.211 1.00 0.00 O ATOM 277 CB TYR A 19 -2.652 -5.607 0.691 1.00 0.00 C ATOM 278 CG TYR A 19 -2.100 -4.328 1.272 1.00 0.00 C ATOM 279 CD1 TYR A 19 -2.452 -3.940 2.571 1.00 0.00 C ATOM 280 CD2 TYR A 19 -1.235 -3.528 0.512 1.00 0.00 C ATOM 281 CE1 TYR A 19 -1.939 -2.753 3.112 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.722 -2.341 1.052 1.00 0.00 C ATOM 283 CZ TYR A 19 -1.074 -1.954 2.353 1.00 0.00 C ATOM 284 OH TYR A 19 -0.569 -0.786 2.884 1.00 0.00 O ATOM 0 H TYR A 19 -0.566 -6.236 2.086 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.505 -6.610 2.397 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.062 -5.912 -0.173 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.672 -5.450 0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.119 -4.556 3.156 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.964 -3.827 -0.490 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.211 -2.454 4.114 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.056 -1.725 0.466 1.00 0.00 H new ATOM 0 HH TYR A 19 0.015 -0.353 2.227 1.00 0.00 H new ATOM 294 N CYS A 20 -1.741 -8.944 1.496 1.00 0.00 N ATOM 295 CA CYS A 20 -1.691 -10.303 0.886 1.00 0.00 C ATOM 296 C CYS A 20 -2.390 -11.296 1.817 1.00 0.00 C ATOM 297 O CYS A 20 -2.479 -11.086 3.010 1.00 0.00 O ATOM 298 CB CYS A 20 -0.232 -10.720 0.690 1.00 0.00 C ATOM 299 SG CYS A 20 -0.147 -12.481 0.275 1.00 0.00 S ATOM 0 H CYS A 20 -1.050 -8.771 2.226 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.194 -10.292 -0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.221 -10.128 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.337 -10.523 1.599 1.00 0.00 H new ATOM 304 N ASN A 21 -2.888 -12.377 1.282 1.00 0.00 N ATOM 305 CA ASN A 21 -3.578 -13.379 2.142 1.00 0.00 C ATOM 306 C ASN A 21 -2.551 -14.062 3.047 1.00 0.00 C ATOM 307 O ASN A 21 -1.654 -14.696 2.518 1.00 0.00 O ATOM 308 CB ASN A 21 -4.259 -14.428 1.261 1.00 0.00 C ATOM 309 CG ASN A 21 -5.554 -14.893 1.930 1.00 0.00 C ATOM 310 OD1 ASN A 21 -5.675 -16.039 2.316 1.00 0.00 O ATOM 311 ND2 ASN A 21 -6.533 -14.046 2.086 1.00 0.00 N ATOM 312 OXT ASN A 21 -2.679 -13.938 4.254 1.00 0.00 O ATOM 0 H ASN A 21 -2.847 -12.609 0.290 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.329 -12.878 2.754 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.475 -14.008 0.278 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.592 -15.276 1.106 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.400 -14.345 2.532 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.432 -13.084 1.762 1.00 0.00 H new ATOM 320 N PHE B 1 15.061 -2.461 -1.619 1.00 0.00 N ATOM 321 CA PHE B 1 14.245 -1.844 -2.702 1.00 0.00 C ATOM 322 C PHE B 1 14.395 -0.322 -2.654 1.00 0.00 C ATOM 323 O PHE B 1 15.300 0.203 -2.037 1.00 0.00 O ATOM 324 CB PHE B 1 12.775 -2.219 -2.507 1.00 0.00 C ATOM 325 CG PHE B 1 12.378 -3.257 -3.529 1.00 0.00 C ATOM 326 CD1 PHE B 1 12.027 -2.864 -4.827 1.00 0.00 C ATOM 327 CD2 PHE B 1 12.360 -4.613 -3.178 1.00 0.00 C ATOM 328 CE1 PHE B 1 11.658 -3.828 -5.775 1.00 0.00 C ATOM 329 CE2 PHE B 1 11.990 -5.577 -4.125 1.00 0.00 C ATOM 330 CZ PHE B 1 11.638 -5.184 -5.424 1.00 0.00 C ATOM 0 H1 PHE B 1 15.380 -3.404 -1.919 1.00 0.00 H new ATOM 0 H2 PHE B 1 15.888 -1.862 -1.423 1.00 0.00 H new ATOM 0 H3 PHE B 1 14.485 -2.549 -0.757 1.00 0.00 H new ATOM 0 HA PHE B 1 14.589 -2.210 -3.669 1.00 0.00 H new ATOM 0 HB2 PHE B 1 12.618 -2.607 -1.500 1.00 0.00 H new ATOM 0 HB3 PHE B 1 12.147 -1.334 -2.609 1.00 0.00 H new ATOM 0 HD1 PHE B 1 12.041 -1.818 -5.097 1.00 0.00 H new ATOM 0 HD2 PHE B 1 12.631 -4.915 -2.177 1.00 0.00 H new ATOM 0 HE1 PHE B 1 11.389 -3.525 -6.776 1.00 0.00 H new ATOM 0 HE2 PHE B 1 11.976 -6.622 -3.854 1.00 0.00 H new ATOM 0 HZ PHE B 1 11.351 -5.927 -6.154 1.00 0.00 H new ATOM 342 N VAL B 2 13.515 0.390 -3.301 1.00 0.00 N ATOM 343 CA VAL B 2 13.605 1.878 -3.293 1.00 0.00 C ATOM 344 C VAL B 2 12.202 2.474 -3.169 1.00 0.00 C ATOM 345 O VAL B 2 11.259 1.799 -2.808 1.00 0.00 O ATOM 346 CB VAL B 2 14.248 2.355 -4.597 1.00 0.00 C ATOM 347 CG1 VAL B 2 15.540 1.577 -4.845 1.00 0.00 C ATOM 348 CG2 VAL B 2 13.279 2.116 -5.757 1.00 0.00 C ATOM 0 H VAL B 2 12.736 0.006 -3.836 1.00 0.00 H new ATOM 0 HA VAL B 2 14.212 2.201 -2.447 1.00 0.00 H new ATOM 0 HB VAL B 2 14.475 3.419 -4.523 1.00 0.00 H new ATOM 0 HG11 VAL B 2 15.997 1.918 -5.774 1.00 0.00 H new ATOM 0 HG12 VAL B 2 16.230 1.745 -4.018 1.00 0.00 H new ATOM 0 HG13 VAL B 2 15.315 0.513 -4.920 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.735 2.455 -6.687 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.054 1.052 -5.830 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.357 2.671 -5.581 1.00 0.00 H new ATOM 358 N ASN B 3 12.057 3.737 -3.466 1.00 0.00 N ATOM 359 CA ASN B 3 10.715 4.377 -3.366 1.00 0.00 C ATOM 360 C ASN B 3 9.769 3.736 -4.383 1.00 0.00 C ATOM 361 O ASN B 3 10.160 3.407 -5.485 1.00 0.00 O ATOM 362 CB ASN B 3 10.841 5.873 -3.659 1.00 0.00 C ATOM 363 CG ASN B 3 10.815 6.656 -2.346 1.00 0.00 C ATOM 364 OD1 ASN B 3 10.422 6.133 -1.321 1.00 0.00 O ATOM 365 ND2 ASN B 3 11.218 7.896 -2.332 1.00 0.00 N ATOM 0 H ASN B 3 12.810 4.353 -3.773 1.00 0.00 H new ATOM 0 HA ASN B 3 10.318 4.236 -2.361 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.769 6.072 -4.195 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.025 6.198 -4.304 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.204 8.427 -1.461 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.548 8.335 -3.192 1.00 0.00 H new ATOM 372 N GLN B 4 8.528 3.555 -4.022 1.00 0.00 N ATOM 373 CA GLN B 4 7.561 2.932 -4.969 1.00 0.00 C ATOM 374 C GLN B 4 6.219 3.663 -4.881 1.00 0.00 C ATOM 375 O GLN B 4 5.566 3.661 -3.858 1.00 0.00 O ATOM 376 CB GLN B 4 7.365 1.460 -4.603 1.00 0.00 C ATOM 377 CG GLN B 4 6.928 0.678 -5.843 1.00 0.00 C ATOM 378 CD GLN B 4 8.163 0.241 -6.635 1.00 0.00 C ATOM 379 OE1 GLN B 4 8.965 1.062 -7.034 1.00 0.00 O ATOM 380 NE2 GLN B 4 8.351 -1.026 -6.880 1.00 0.00 N ATOM 0 H GLN B 4 8.142 3.811 -3.113 1.00 0.00 H new ATOM 0 HA GLN B 4 7.949 3.005 -5.985 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.293 1.046 -4.208 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.614 1.367 -3.818 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.345 -0.194 -5.548 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.283 1.297 -6.467 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.678 -1.716 -6.545 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.171 -1.327 -7.406 1.00 0.00 H new ATOM 389 N HIS B 5 5.805 4.291 -5.949 1.00 0.00 N ATOM 390 CA HIS B 5 4.507 5.023 -5.927 1.00 0.00 C ATOM 391 C HIS B 5 3.423 4.172 -6.596 1.00 0.00 C ATOM 392 O HIS B 5 3.116 4.343 -7.758 1.00 0.00 O ATOM 393 CB HIS B 5 4.657 6.345 -6.682 1.00 0.00 C ATOM 394 CG HIS B 5 6.042 6.895 -6.468 1.00 0.00 C ATOM 395 ND1 HIS B 5 6.519 7.169 -5.204 1.00 0.00 N ATOM 396 CD2 HIS B 5 7.033 7.212 -7.357 1.00 0.00 C ATOM 397 CE1 HIS B 5 7.766 7.637 -5.357 1.00 0.00 C ATOM 398 NE2 HIS B 5 8.124 7.681 -6.656 1.00 0.00 N ATOM 0 H HIS B 5 6.310 4.328 -6.835 1.00 0.00 H new ATOM 0 HA HIS B 5 4.221 5.222 -4.894 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.477 6.190 -7.746 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.913 7.061 -6.333 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.971 7.111 -8.431 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.405 7.941 -4.541 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.015 7.995 -7.040 1.00 0.00 H new ATOM 406 N LEU B 6 2.837 3.261 -5.867 1.00 0.00 N ATOM 407 CA LEU B 6 1.773 2.405 -6.452 1.00 0.00 C ATOM 408 C LEU B 6 0.458 3.185 -6.467 1.00 0.00 C ATOM 409 O LEU B 6 0.111 3.845 -5.508 1.00 0.00 O ATOM 410 CB LEU B 6 1.616 1.157 -5.586 1.00 0.00 C ATOM 411 CG LEU B 6 2.636 0.090 -5.999 1.00 0.00 C ATOM 412 CD1 LEU B 6 3.978 0.747 -6.340 1.00 0.00 C ATOM 413 CD2 LEU B 6 2.834 -0.881 -4.835 1.00 0.00 C ATOM 0 H LEU B 6 3.052 3.074 -4.888 1.00 0.00 H new ATOM 0 HA LEU B 6 2.037 2.117 -7.470 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.755 1.415 -4.536 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.605 0.761 -5.686 1.00 0.00 H new ATOM 0 HG LEU B 6 2.267 -0.441 -6.876 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.695 -0.020 -6.632 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.841 1.448 -7.163 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.354 1.281 -5.467 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.558 -1.645 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.202 -0.336 -3.965 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.883 -1.355 -4.591 1.00 0.00 H new ATOM 425 N CYS B 7 -0.273 3.135 -7.545 1.00 0.00 N ATOM 426 CA CYS B 7 -1.544 3.894 -7.602 1.00 0.00 C ATOM 427 C CYS B 7 -2.683 2.986 -8.076 1.00 0.00 C ATOM 428 O CYS B 7 -3.563 3.411 -8.799 1.00 0.00 O ATOM 429 CB CYS B 7 -1.371 5.047 -8.584 1.00 0.00 C ATOM 430 SG CYS B 7 -0.864 6.538 -7.690 1.00 0.00 S ATOM 0 H CYS B 7 -0.043 2.602 -8.384 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.791 4.272 -6.610 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.624 4.789 -9.334 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.306 5.229 -9.114 1.00 0.00 H new ATOM 435 N GLY B 8 -2.682 1.744 -7.677 1.00 0.00 N ATOM 436 CA GLY B 8 -3.776 0.829 -8.111 1.00 0.00 C ATOM 437 C GLY B 8 -3.191 -0.527 -8.510 1.00 0.00 C ATOM 438 O GLY B 8 -2.537 -1.187 -7.728 1.00 0.00 O ATOM 0 H GLY B 8 -1.975 1.324 -7.073 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.497 0.701 -7.303 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.314 1.265 -8.953 1.00 0.00 H new ATOM 442 N SER B 9 -3.426 -0.949 -9.723 1.00 0.00 N ATOM 443 CA SER B 9 -2.888 -2.264 -10.173 1.00 0.00 C ATOM 444 C SER B 9 -1.416 -2.377 -9.782 1.00 0.00 C ATOM 445 O SER B 9 -0.886 -3.458 -9.621 1.00 0.00 O ATOM 446 CB SER B 9 -3.026 -2.383 -11.690 1.00 0.00 C ATOM 447 OG SER B 9 -4.345 -2.803 -12.011 1.00 0.00 O ATOM 0 H SER B 9 -3.967 -0.440 -10.422 1.00 0.00 H new ATOM 0 HA SER B 9 -3.451 -3.066 -9.695 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.813 -1.424 -12.162 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.300 -3.098 -12.078 1.00 0.00 H new ATOM 0 HG SER B 9 -4.437 -2.878 -12.984 1.00 0.00 H new ATOM 453 N ASP B 10 -0.755 -1.268 -9.611 1.00 0.00 N ATOM 454 CA ASP B 10 0.673 -1.310 -9.216 1.00 0.00 C ATOM 455 C ASP B 10 0.778 -2.060 -7.893 1.00 0.00 C ATOM 456 O ASP B 10 1.819 -2.565 -7.524 1.00 0.00 O ATOM 457 CB ASP B 10 1.190 0.118 -9.044 1.00 0.00 C ATOM 458 CG ASP B 10 0.591 1.017 -10.127 1.00 0.00 C ATOM 459 OD1 ASP B 10 -0.614 1.207 -10.113 1.00 0.00 O ATOM 460 OD2 ASP B 10 1.348 1.498 -10.954 1.00 0.00 O ATOM 0 H ASP B 10 -1.146 -0.333 -9.729 1.00 0.00 H new ATOM 0 HA ASP B 10 1.267 -1.813 -9.979 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.924 0.495 -8.057 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.278 0.131 -9.108 1.00 0.00 H new ATOM 465 N LEU B 11 -0.311 -2.136 -7.182 1.00 0.00 N ATOM 466 CA LEU B 11 -0.322 -2.848 -5.888 1.00 0.00 C ATOM 467 C LEU B 11 -0.207 -4.353 -6.137 1.00 0.00 C ATOM 468 O LEU B 11 0.670 -5.014 -5.619 1.00 0.00 O ATOM 469 CB LEU B 11 -1.647 -2.559 -5.199 1.00 0.00 C ATOM 470 CG LEU B 11 -1.705 -1.098 -4.753 1.00 0.00 C ATOM 471 CD1 LEU B 11 -2.999 -0.867 -3.979 1.00 0.00 C ATOM 472 CD2 LEU B 11 -0.517 -0.782 -3.846 1.00 0.00 C ATOM 0 H LEU B 11 -1.205 -1.726 -7.452 1.00 0.00 H new ATOM 0 HA LEU B 11 0.512 -2.518 -5.268 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.472 -2.772 -5.879 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.767 -3.215 -4.337 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.670 -0.451 -5.629 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.049 0.173 -3.657 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.851 -1.090 -4.621 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.022 -1.519 -3.106 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.566 0.261 -3.533 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.548 -1.427 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.412 -0.954 -4.390 1.00 0.00 H new ATOM 484 N VAL B 12 -1.094 -4.898 -6.927 1.00 0.00 N ATOM 485 CA VAL B 12 -1.041 -6.359 -7.205 1.00 0.00 C ATOM 486 C VAL B 12 0.321 -6.713 -7.787 1.00 0.00 C ATOM 487 O VAL B 12 0.727 -7.854 -7.774 1.00 0.00 O ATOM 488 CB VAL B 12 -2.138 -6.740 -8.197 1.00 0.00 C ATOM 489 CG1 VAL B 12 -3.474 -6.208 -7.692 1.00 0.00 C ATOM 490 CG2 VAL B 12 -1.829 -6.130 -9.565 1.00 0.00 C ATOM 0 H VAL B 12 -1.850 -4.394 -7.390 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.195 -6.908 -6.276 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.186 -7.825 -8.291 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.262 -6.476 -8.396 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.694 -6.643 -6.717 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.423 -5.123 -7.601 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.613 -6.403 -10.271 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.782 -5.045 -9.477 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.871 -6.507 -9.923 1.00 0.00 H new ATOM 500 N GLU B 13 1.043 -5.740 -8.275 1.00 0.00 N ATOM 501 CA GLU B 13 2.393 -6.027 -8.827 1.00 0.00 C ATOM 502 C GLU B 13 3.327 -6.217 -7.642 1.00 0.00 C ATOM 503 O GLU B 13 3.983 -7.233 -7.500 1.00 0.00 O ATOM 504 CB GLU B 13 2.869 -4.847 -9.680 1.00 0.00 C ATOM 505 CG GLU B 13 3.227 -5.343 -11.083 1.00 0.00 C ATOM 506 CD GLU B 13 2.052 -5.093 -12.030 1.00 0.00 C ATOM 507 OE1 GLU B 13 1.121 -5.881 -12.007 1.00 0.00 O ATOM 508 OE2 GLU B 13 2.104 -4.120 -12.763 1.00 0.00 O ATOM 0 H GLU B 13 0.755 -4.762 -8.314 1.00 0.00 H new ATOM 0 HA GLU B 13 2.375 -6.916 -9.457 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.088 -4.089 -9.739 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.736 -4.376 -9.217 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.116 -4.828 -11.446 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.464 -6.406 -11.054 1.00 0.00 H new ATOM 515 N ALA B 14 3.354 -5.254 -6.764 1.00 0.00 N ATOM 516 CA ALA B 14 4.201 -5.376 -5.557 1.00 0.00 C ATOM 517 C ALA B 14 3.744 -6.620 -4.801 1.00 0.00 C ATOM 518 O ALA B 14 4.537 -7.358 -4.252 1.00 0.00 O ATOM 519 CB ALA B 14 4.010 -4.138 -4.680 1.00 0.00 C ATOM 0 H ALA B 14 2.822 -4.387 -6.835 1.00 0.00 H new ATOM 0 HA ALA B 14 5.255 -5.457 -5.825 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.632 -4.224 -3.789 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.298 -3.248 -5.239 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.964 -4.059 -4.385 1.00 0.00 H new ATOM 525 N LEU B 15 2.460 -6.865 -4.794 1.00 0.00 N ATOM 526 CA LEU B 15 1.933 -8.070 -4.103 1.00 0.00 C ATOM 527 C LEU B 15 2.232 -9.289 -4.970 1.00 0.00 C ATOM 528 O LEU B 15 2.563 -10.354 -4.487 1.00 0.00 O ATOM 529 CB LEU B 15 0.417 -7.933 -3.906 1.00 0.00 C ATOM 530 CG LEU B 15 0.105 -6.606 -3.208 1.00 0.00 C ATOM 531 CD1 LEU B 15 -1.304 -6.136 -3.594 1.00 0.00 C ATOM 532 CD2 LEU B 15 0.179 -6.805 -1.693 1.00 0.00 C ATOM 0 H LEU B 15 1.754 -6.278 -5.240 1.00 0.00 H new ATOM 0 HA LEU B 15 2.405 -8.179 -3.126 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.090 -7.976 -4.870 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.041 -8.765 -3.311 1.00 0.00 H new ATOM 0 HG LEU B 15 0.831 -5.854 -3.516 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.522 -5.192 -3.095 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.358 -5.997 -4.674 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.034 -6.885 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.042 -5.863 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.548 -7.558 -1.389 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.180 -7.136 -1.418 1.00 0.00 H new ATOM 544 N TYR B 16 2.119 -9.124 -6.252 1.00 0.00 N ATOM 545 CA TYR B 16 2.394 -10.246 -7.195 1.00 0.00 C ATOM 546 C TYR B 16 3.634 -11.028 -6.767 1.00 0.00 C ATOM 547 O TYR B 16 3.637 -12.242 -6.751 1.00 0.00 O ATOM 548 CB TYR B 16 2.670 -9.679 -8.589 1.00 0.00 C ATOM 549 CG TYR B 16 1.865 -10.436 -9.613 1.00 0.00 C ATOM 550 CD1 TYR B 16 0.563 -10.025 -9.920 1.00 0.00 C ATOM 551 CD2 TYR B 16 2.421 -11.551 -10.257 1.00 0.00 C ATOM 552 CE1 TYR B 16 -0.187 -10.729 -10.872 1.00 0.00 C ATOM 553 CE2 TYR B 16 1.671 -12.255 -11.209 1.00 0.00 C ATOM 554 CZ TYR B 16 0.367 -11.844 -11.517 1.00 0.00 C ATOM 555 OH TYR B 16 -0.372 -12.537 -12.454 1.00 0.00 O ATOM 0 H TYR B 16 1.844 -8.249 -6.698 1.00 0.00 H new ATOM 0 HA TYR B 16 1.525 -10.903 -7.197 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.412 -8.620 -8.619 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.733 -9.755 -8.819 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.136 -9.166 -9.424 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.426 -11.867 -10.020 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.192 -10.413 -11.109 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.098 -13.114 -11.705 1.00 0.00 H new ATOM 0 HH TYR B 16 0.160 -13.281 -12.805 1.00 0.00 H new ATOM 565 N LEU B 17 4.707 -10.346 -6.481 1.00 0.00 N ATOM 566 CA LEU B 17 5.965 -11.062 -6.129 1.00 0.00 C ATOM 567 C LEU B 17 6.148 -11.211 -4.612 1.00 0.00 C ATOM 568 O LEU B 17 6.585 -12.245 -4.145 1.00 0.00 O ATOM 569 CB LEU B 17 7.142 -10.280 -6.715 1.00 0.00 C ATOM 570 CG LEU B 17 8.323 -11.219 -6.983 1.00 0.00 C ATOM 571 CD1 LEU B 17 7.855 -12.429 -7.793 1.00 0.00 C ATOM 572 CD2 LEU B 17 9.388 -10.464 -7.780 1.00 0.00 C ATOM 0 H LEU B 17 4.768 -9.328 -6.476 1.00 0.00 H new ATOM 0 HA LEU B 17 5.915 -12.069 -6.544 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.838 -9.793 -7.642 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.444 -9.492 -6.025 1.00 0.00 H new ATOM 0 HG LEU B 17 8.735 -11.561 -6.034 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.700 -13.091 -7.979 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.089 -12.967 -7.234 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.442 -12.093 -8.744 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.233 -11.125 -7.975 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.964 -10.128 -8.726 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.727 -9.601 -7.207 1.00 0.00 H new ATOM 584 N VAL B 18 5.847 -10.210 -3.832 1.00 0.00 N ATOM 585 CA VAL B 18 6.051 -10.359 -2.359 1.00 0.00 C ATOM 586 C VAL B 18 5.465 -11.686 -1.893 1.00 0.00 C ATOM 587 O VAL B 18 6.093 -12.446 -1.182 1.00 0.00 O ATOM 588 CB VAL B 18 5.370 -9.220 -1.607 1.00 0.00 C ATOM 589 CG1 VAL B 18 5.884 -7.878 -2.127 1.00 0.00 C ATOM 590 CG2 VAL B 18 3.861 -9.303 -1.809 1.00 0.00 C ATOM 0 H VAL B 18 5.476 -9.311 -4.140 1.00 0.00 H new ATOM 0 HA VAL B 18 7.121 -10.332 -2.152 1.00 0.00 H new ATOM 0 HB VAL B 18 5.598 -9.305 -0.544 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.395 -7.067 -1.587 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.962 -7.817 -1.975 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.663 -7.791 -3.191 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.377 -8.488 -1.271 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.631 -9.223 -2.872 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.495 -10.257 -1.429 1.00 0.00 H new ATOM 600 N CYS B 19 4.268 -11.967 -2.297 1.00 0.00 N ATOM 601 CA CYS B 19 3.616 -13.242 -1.899 1.00 0.00 C ATOM 602 C CYS B 19 3.778 -14.244 -3.036 1.00 0.00 C ATOM 603 O CYS B 19 4.048 -15.408 -2.824 1.00 0.00 O ATOM 604 CB CYS B 19 2.129 -12.995 -1.645 1.00 0.00 C ATOM 605 SG CYS B 19 1.831 -12.861 0.136 1.00 0.00 S ATOM 0 H CYS B 19 3.703 -11.363 -2.894 1.00 0.00 H new ATOM 0 HA CYS B 19 4.075 -13.630 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.811 -12.081 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.538 -13.810 -2.062 1.00 0.00 H new ATOM 610 N GLY B 20 3.622 -13.789 -4.247 1.00 0.00 N ATOM 611 CA GLY B 20 3.774 -14.701 -5.408 1.00 0.00 C ATOM 612 C GLY B 20 2.400 -15.193 -5.864 1.00 0.00 C ATOM 613 O GLY B 20 1.613 -14.446 -6.410 1.00 0.00 O ATOM 0 H GLY B 20 3.395 -12.822 -4.481 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.275 -14.183 -6.226 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.402 -15.549 -5.136 1.00 0.00 H new ATOM 617 N GLU B 21 2.105 -16.446 -5.649 1.00 0.00 N ATOM 618 CA GLU B 21 0.782 -16.984 -6.077 1.00 0.00 C ATOM 619 C GLU B 21 -0.089 -17.252 -4.848 1.00 0.00 C ATOM 620 O GLU B 21 -1.096 -17.926 -4.925 1.00 0.00 O ATOM 621 CB GLU B 21 0.990 -18.286 -6.851 1.00 0.00 C ATOM 622 CG GLU B 21 0.661 -18.059 -8.327 1.00 0.00 C ATOM 623 CD GLU B 21 1.757 -17.209 -8.970 1.00 0.00 C ATOM 624 OE1 GLU B 21 2.391 -16.453 -8.251 1.00 0.00 O ATOM 625 OE2 GLU B 21 1.946 -17.326 -10.169 1.00 0.00 O ATOM 0 H GLU B 21 2.722 -17.120 -5.196 1.00 0.00 H new ATOM 0 HA GLU B 21 0.285 -16.255 -6.717 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.021 -18.624 -6.745 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.353 -19.071 -6.442 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.578 -19.015 -8.843 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.304 -17.561 -8.423 1.00 0.00 H new ATOM 632 N ARG B 22 0.289 -16.730 -3.714 1.00 0.00 N ATOM 633 CA ARG B 22 -0.511 -16.951 -2.486 1.00 0.00 C ATOM 634 C ARG B 22 -1.869 -16.258 -2.626 1.00 0.00 C ATOM 635 O ARG B 22 -2.765 -16.463 -1.833 1.00 0.00 O ATOM 636 CB ARG B 22 0.245 -16.363 -1.297 1.00 0.00 C ATOM 637 CG ARG B 22 1.719 -16.769 -1.374 1.00 0.00 C ATOM 638 CD ARG B 22 1.824 -18.272 -1.640 1.00 0.00 C ATOM 639 NE ARG B 22 2.828 -18.870 -0.715 1.00 0.00 N ATOM 640 CZ ARG B 22 3.501 -19.926 -1.078 1.00 0.00 C ATOM 641 NH1 ARG B 22 4.533 -19.804 -1.868 1.00 0.00 N ATOM 642 NH2 ARG B 22 3.143 -21.106 -0.652 1.00 0.00 N ATOM 0 H ARG B 22 1.123 -16.157 -3.589 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.671 -18.018 -2.333 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.156 -15.277 -1.298 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.192 -16.718 -0.364 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.219 -16.213 -2.167 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.225 -16.518 -0.442 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.853 -18.746 -1.497 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.116 -18.450 -2.675 1.00 0.00 H new ATOM 0 HE ARG B 22 2.989 -18.453 0.202 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.814 -18.882 -2.202 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.059 -20.631 -2.151 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.337 -21.202 -0.035 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.670 -21.932 -0.936 1.00 0.00 H new ATOM 656 N GLY B 23 -2.025 -15.437 -3.627 1.00 0.00 N ATOM 657 CA GLY B 23 -3.324 -14.728 -3.817 1.00 0.00 C ATOM 658 C GLY B 23 -3.343 -13.467 -2.951 1.00 0.00 C ATOM 659 O GLY B 23 -3.879 -13.459 -1.860 1.00 0.00 O ATOM 0 H GLY B 23 -1.310 -15.225 -4.323 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.458 -14.465 -4.866 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.152 -15.383 -3.545 1.00 0.00 H new ATOM 663 N PHE B 24 -2.757 -12.401 -3.425 1.00 0.00 N ATOM 664 CA PHE B 24 -2.734 -11.147 -2.635 1.00 0.00 C ATOM 665 C PHE B 24 -4.152 -10.583 -2.517 1.00 0.00 C ATOM 666 O PHE B 24 -5.019 -10.883 -3.314 1.00 0.00 O ATOM 667 CB PHE B 24 -1.832 -10.135 -3.339 1.00 0.00 C ATOM 668 CG PHE B 24 -2.097 -10.160 -4.825 1.00 0.00 C ATOM 669 CD1 PHE B 24 -3.248 -9.551 -5.343 1.00 0.00 C ATOM 670 CD2 PHE B 24 -1.190 -10.790 -5.689 1.00 0.00 C ATOM 671 CE1 PHE B 24 -3.494 -9.572 -6.722 1.00 0.00 C ATOM 672 CE2 PHE B 24 -1.435 -10.812 -7.069 1.00 0.00 C ATOM 673 CZ PHE B 24 -2.587 -10.203 -7.585 1.00 0.00 C ATOM 0 H PHE B 24 -2.292 -12.349 -4.331 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.351 -11.349 -1.635 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.015 -9.135 -2.945 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.786 -10.369 -3.143 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.946 -9.065 -4.678 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.302 -11.259 -5.291 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.382 -9.103 -7.120 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.737 -11.298 -7.734 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.776 -10.220 -8.648 1.00 0.00 H new ATOM 683 N PHE B 25 -4.394 -9.770 -1.525 1.00 0.00 N ATOM 684 CA PHE B 25 -5.753 -9.187 -1.350 1.00 0.00 C ATOM 685 C PHE B 25 -5.889 -7.938 -2.215 1.00 0.00 C ATOM 686 O PHE B 25 -6.629 -7.912 -3.178 1.00 0.00 O ATOM 687 CB PHE B 25 -5.965 -8.818 0.119 1.00 0.00 C ATOM 688 CG PHE B 25 -7.424 -8.975 0.475 1.00 0.00 C ATOM 689 CD1 PHE B 25 -8.410 -8.778 -0.503 1.00 0.00 C ATOM 690 CD2 PHE B 25 -7.793 -9.318 1.783 1.00 0.00 C ATOM 691 CE1 PHE B 25 -9.763 -8.925 -0.171 1.00 0.00 C ATOM 692 CE2 PHE B 25 -9.147 -9.465 2.113 1.00 0.00 C ATOM 693 CZ PHE B 25 -10.132 -9.268 1.136 1.00 0.00 C ATOM 0 H PHE B 25 -3.707 -9.484 -0.827 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.502 -9.919 -1.652 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.354 -9.457 0.757 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.645 -7.791 0.296 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.126 -8.513 -1.511 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.034 -9.469 2.536 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.523 -8.774 -0.924 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.431 -9.730 3.121 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.175 -9.381 1.391 1.00 0.00 H new ATOM 703 N TYR B 26 -5.184 -6.903 -1.873 1.00 0.00 N ATOM 704 CA TYR B 26 -5.271 -5.649 -2.670 1.00 0.00 C ATOM 705 C TYR B 26 -6.739 -5.249 -2.788 1.00 0.00 C ATOM 706 O TYR B 26 -7.626 -5.962 -2.365 1.00 0.00 O ATOM 707 CB TYR B 26 -4.654 -5.894 -4.052 1.00 0.00 C ATOM 708 CG TYR B 26 -5.081 -4.853 -5.058 1.00 0.00 C ATOM 709 CD1 TYR B 26 -4.452 -3.602 -5.080 1.00 0.00 C ATOM 710 CD2 TYR B 26 -6.085 -5.150 -5.988 1.00 0.00 C ATOM 711 CE1 TYR B 26 -4.832 -2.644 -6.030 1.00 0.00 C ATOM 712 CE2 TYR B 26 -6.461 -4.194 -6.941 1.00 0.00 C ATOM 713 CZ TYR B 26 -5.835 -2.941 -6.961 1.00 0.00 C ATOM 714 OH TYR B 26 -6.205 -1.999 -7.899 1.00 0.00 O ATOM 0 H TYR B 26 -4.549 -6.868 -1.075 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.724 -4.840 -2.186 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.567 -5.892 -3.969 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.945 -6.882 -4.408 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.675 -3.375 -4.365 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.569 -6.115 -5.971 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.351 -1.677 -6.044 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.233 -4.423 -7.660 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.913 -2.365 -8.469 1.00 0.00 H new ATOM 724 N THR B 27 -6.998 -4.106 -3.337 1.00 0.00 N ATOM 725 CA THR B 27 -8.408 -3.640 -3.459 1.00 0.00 C ATOM 726 C THR B 27 -8.735 -3.324 -4.919 1.00 0.00 C ATOM 727 O THR B 27 -7.989 -2.654 -5.601 1.00 0.00 O ATOM 728 CB THR B 27 -8.587 -2.376 -2.622 1.00 0.00 C ATOM 729 OG1 THR B 27 -7.311 -1.864 -2.264 1.00 0.00 O ATOM 730 CG2 THR B 27 -9.382 -2.704 -1.356 1.00 0.00 C ATOM 0 H THR B 27 -6.296 -3.467 -3.710 1.00 0.00 H new ATOM 0 HA THR B 27 -9.077 -4.425 -3.106 1.00 0.00 H new ATOM 0 HB THR B 27 -9.130 -1.630 -3.203 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.423 -1.051 -1.728 1.00 0.00 H new ATOM 0 HG21 THR B 27 -9.508 -1.800 -0.761 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.361 -3.096 -1.632 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.844 -3.451 -0.772 1.00 0.00 H new