USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 GLY N :NH3+ -150:sc= -2.95 (180deg=0) USER MOD Set 1.2: A 5 GLN : amide:sc= -2.83 K(o=-5.8,f=-8.1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0403 USER MOD Single : A 9 SER OG : rot 180:sc= -0.174 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0671 X(o=-0.067,f=-0.54) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.697 X(o=-0.7,f=-0.45) USER MOD Single : B 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc=-0.00425 X(o=-0.0043,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -17.4! C(o=-17!,f=-21!) USER MOD Single : B 9 SER OG : rot 73:sc= 0.366 USER MOD Single : B 26 TYR OH : rot 86:sc= -0.18 USER MOD Single : B 29 LYS NZ :NH3+ -155:sc= -0.683 (180deg=-3.01!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.159 7.331 8.606 1.00 0.00 N ATOM 2 CA GLY A 1 -1.492 7.200 7.954 1.00 0.00 C ATOM 3 C GLY A 1 -1.458 6.047 6.951 1.00 0.00 C ATOM 4 O GLY A 1 -1.340 4.893 7.318 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.279 7.704 9.569 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.299 6.398 8.650 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.435 7.982 8.054 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.260 7.019 8.706 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.754 8.129 7.448 1.00 0.00 H new ATOM 10 N ILE A 2 -1.563 6.348 5.687 1.00 0.00 N ATOM 11 CA ILE A 2 -1.538 5.269 4.662 1.00 0.00 C ATOM 12 C ILE A 2 -0.775 5.753 3.427 1.00 0.00 C ATOM 13 O ILE A 2 -0.778 5.116 2.393 1.00 0.00 O ATOM 14 CB ILE A 2 -2.975 4.904 4.284 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.966 3.765 3.261 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.672 6.126 3.685 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.043 2.646 3.745 1.00 0.00 C ATOM 0 H ILE A 2 -1.665 7.294 5.320 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.036 4.388 5.063 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.512 4.582 5.176 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.976 3.381 3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.628 4.135 2.293 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.696 5.865 3.416 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.684 6.933 4.417 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.134 6.451 2.794 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.039 1.837 3.015 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.031 3.034 3.863 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.400 2.268 4.703 1.00 0.00 H new ATOM 29 N GLY A 3 -0.105 6.867 3.530 1.00 0.00 N ATOM 30 CA GLY A 3 0.669 7.378 2.364 1.00 0.00 C ATOM 31 C GLY A 3 1.901 6.493 2.160 1.00 0.00 C ATOM 32 O GLY A 3 1.825 5.432 1.574 1.00 0.00 O ATOM 0 H GLY A 3 -0.060 7.445 4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.048 7.372 1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.971 8.411 2.536 1.00 0.00 H new ATOM 36 N GLU A 4 3.035 6.914 2.648 1.00 0.00 N ATOM 37 CA GLU A 4 4.265 6.089 2.490 1.00 0.00 C ATOM 38 C GLU A 4 5.015 6.048 3.822 1.00 0.00 C ATOM 39 O GLU A 4 6.228 6.090 3.864 1.00 0.00 O ATOM 40 CB GLU A 4 5.164 6.704 1.414 1.00 0.00 C ATOM 41 CG GLU A 4 4.377 6.848 0.110 1.00 0.00 C ATOM 42 CD GLU A 4 4.683 8.207 -0.523 1.00 0.00 C ATOM 43 OE1 GLU A 4 5.664 8.815 -0.128 1.00 0.00 O ATOM 44 OE2 GLU A 4 3.932 8.616 -1.392 1.00 0.00 O ATOM 0 H GLU A 4 3.163 7.793 3.149 1.00 0.00 H new ATOM 0 HA GLU A 4 3.991 5.077 2.191 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.526 7.678 1.742 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.040 6.075 1.255 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.643 6.046 -0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.308 6.758 0.306 1.00 0.00 H new ATOM 51 N GLN A 5 4.301 5.969 4.913 1.00 0.00 N ATOM 52 CA GLN A 5 4.973 5.931 6.242 1.00 0.00 C ATOM 53 C GLN A 5 5.859 4.684 6.336 1.00 0.00 C ATOM 54 O GLN A 5 7.035 4.773 6.627 1.00 0.00 O ATOM 55 CB GLN A 5 3.917 5.897 7.351 1.00 0.00 C ATOM 56 CG GLN A 5 3.784 7.293 7.968 1.00 0.00 C ATOM 57 CD GLN A 5 2.669 7.289 9.015 1.00 0.00 C ATOM 58 OE1 GLN A 5 2.238 6.242 9.457 1.00 0.00 O ATOM 59 NE2 GLN A 5 2.180 8.424 9.435 1.00 0.00 N ATOM 0 H GLN A 5 3.282 5.929 4.940 1.00 0.00 H new ATOM 0 HA GLN A 5 5.591 6.821 6.359 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.958 5.573 6.946 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.200 5.174 8.116 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.727 7.589 8.428 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.564 8.025 7.191 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.541 9.303 9.065 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.437 8.432 10.134 1.00 0.00 H new ATOM 68 N CYS A 6 5.310 3.524 6.091 1.00 0.00 N ATOM 69 CA CYS A 6 6.140 2.287 6.171 1.00 0.00 C ATOM 70 C CYS A 6 7.447 2.496 5.403 1.00 0.00 C ATOM 71 O CYS A 6 7.483 2.427 4.190 1.00 0.00 O ATOM 72 CB CYS A 6 5.377 1.107 5.575 1.00 0.00 C ATOM 73 SG CYS A 6 5.705 -0.350 6.593 1.00 0.00 S ATOM 0 H CYS A 6 4.332 3.380 5.841 1.00 0.00 H new ATOM 0 HA CYS A 6 6.363 2.074 7.216 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.308 1.320 5.549 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.692 0.931 4.547 1.00 0.00 H new ATOM 78 N CYS A 7 8.525 2.754 6.098 1.00 0.00 N ATOM 79 CA CYS A 7 9.826 2.970 5.401 1.00 0.00 C ATOM 80 C CYS A 7 10.981 2.495 6.288 1.00 0.00 C ATOM 81 O CYS A 7 11.886 3.244 6.596 1.00 0.00 O ATOM 82 CB CYS A 7 10.001 4.460 5.100 1.00 0.00 C ATOM 83 SG CYS A 7 11.166 4.666 3.730 1.00 0.00 S ATOM 0 H CYS A 7 8.560 2.824 7.115 1.00 0.00 H new ATOM 0 HA CYS A 7 9.830 2.402 4.471 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.040 4.906 4.844 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.368 4.980 5.985 1.00 0.00 H new ATOM 88 N THR A 8 10.961 1.256 6.696 1.00 0.00 N ATOM 89 CA THR A 8 12.063 0.734 7.555 1.00 0.00 C ATOM 90 C THR A 8 12.051 -0.797 7.531 1.00 0.00 C ATOM 91 O THR A 8 12.550 -1.442 8.430 1.00 0.00 O ATOM 92 CB THR A 8 11.866 1.222 8.992 1.00 0.00 C ATOM 93 OG1 THR A 8 10.576 1.804 9.120 1.00 0.00 O ATOM 94 CG2 THR A 8 12.935 2.263 9.330 1.00 0.00 C ATOM 0 H THR A 8 10.229 0.582 6.472 1.00 0.00 H new ATOM 0 HA THR A 8 13.019 1.095 7.176 1.00 0.00 H new ATOM 0 HB THR A 8 11.954 0.380 9.678 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.448 2.116 10.040 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.794 2.610 10.354 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.924 1.814 9.232 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.850 3.107 8.646 1.00 0.00 H new ATOM 102 N SER A 9 11.489 -1.381 6.505 1.00 0.00 N ATOM 103 CA SER A 9 11.442 -2.869 6.412 1.00 0.00 C ATOM 104 C SER A 9 10.396 -3.273 5.363 1.00 0.00 C ATOM 105 O SER A 9 10.539 -2.970 4.195 1.00 0.00 O ATOM 106 CB SER A 9 11.081 -3.457 7.780 1.00 0.00 C ATOM 107 OG SER A 9 10.018 -2.704 8.348 1.00 0.00 O ATOM 0 H SER A 9 11.058 -0.887 5.723 1.00 0.00 H new ATOM 0 HA SER A 9 12.416 -3.255 6.113 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.786 -4.501 7.674 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.949 -3.436 8.438 1.00 0.00 H new ATOM 0 HG SER A 9 9.783 -3.078 9.223 1.00 0.00 H new ATOM 113 N ILE A 10 9.344 -3.940 5.756 1.00 0.00 N ATOM 114 CA ILE A 10 8.309 -4.337 4.764 1.00 0.00 C ATOM 115 C ILE A 10 6.958 -4.496 5.481 1.00 0.00 C ATOM 116 O ILE A 10 6.743 -5.424 6.236 1.00 0.00 O ATOM 117 CB ILE A 10 8.751 -5.635 4.049 1.00 0.00 C ATOM 118 CG1 ILE A 10 8.586 -5.453 2.536 1.00 0.00 C ATOM 119 CG2 ILE A 10 7.925 -6.843 4.506 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.400 -6.518 1.799 1.00 0.00 C ATOM 0 H ILE A 10 9.159 -4.225 6.718 1.00 0.00 H new ATOM 0 HA ILE A 10 8.192 -3.568 4.001 1.00 0.00 H new ATOM 0 HB ILE A 10 9.794 -5.825 4.303 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.534 -5.531 2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.919 -4.458 2.241 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.265 -7.736 3.981 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.049 -6.984 5.580 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.872 -6.670 4.282 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.281 -6.387 0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.453 -6.418 2.063 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.047 -7.509 2.085 1.00 0.00 H new ATOM 132 N CYS A 11 6.054 -3.580 5.259 1.00 0.00 N ATOM 133 CA CYS A 11 4.724 -3.659 5.928 1.00 0.00 C ATOM 134 C CYS A 11 4.019 -4.951 5.514 1.00 0.00 C ATOM 135 O CYS A 11 4.094 -5.373 4.377 1.00 0.00 O ATOM 136 CB CYS A 11 3.874 -2.454 5.511 1.00 0.00 C ATOM 137 SG CYS A 11 3.901 -1.218 6.826 1.00 0.00 S ATOM 0 H CYS A 11 6.180 -2.778 4.641 1.00 0.00 H new ATOM 0 HA CYS A 11 4.859 -3.653 7.010 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.260 -2.025 4.586 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.849 -2.769 5.313 1.00 0.00 H new ATOM 142 N SER A 12 3.332 -5.582 6.426 1.00 0.00 N ATOM 143 CA SER A 12 2.623 -6.846 6.078 1.00 0.00 C ATOM 144 C SER A 12 1.305 -6.509 5.381 1.00 0.00 C ATOM 145 O SER A 12 0.566 -5.646 5.811 1.00 0.00 O ATOM 146 CB SER A 12 2.336 -7.645 7.349 1.00 0.00 C ATOM 147 OG SER A 12 3.564 -7.967 7.988 1.00 0.00 O ATOM 0 H SER A 12 3.231 -5.278 7.394 1.00 0.00 H new ATOM 0 HA SER A 12 3.249 -7.441 5.414 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.704 -7.066 8.022 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.790 -8.556 7.104 1.00 0.00 H new ATOM 0 HG SER A 12 3.384 -8.478 8.805 1.00 0.00 H new ATOM 153 N LEU A 13 1.007 -7.184 4.307 1.00 0.00 N ATOM 154 CA LEU A 13 -0.262 -6.905 3.580 1.00 0.00 C ATOM 155 C LEU A 13 -1.448 -7.150 4.513 1.00 0.00 C ATOM 156 O LEU A 13 -2.394 -6.388 4.545 1.00 0.00 O ATOM 157 CB LEU A 13 -0.365 -7.835 2.371 1.00 0.00 C ATOM 158 CG LEU A 13 0.404 -7.229 1.198 1.00 0.00 C ATOM 159 CD1 LEU A 13 -0.130 -5.825 0.911 1.00 0.00 C ATOM 160 CD2 LEU A 13 1.888 -7.146 1.556 1.00 0.00 C ATOM 0 H LEU A 13 1.588 -7.918 3.901 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.272 -5.867 3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.040 -8.816 2.618 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.410 -7.981 2.098 1.00 0.00 H new ATOM 0 HG LEU A 13 0.276 -7.854 0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.418 -5.391 0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.189 -5.883 0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.000 -5.199 1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.440 -6.714 0.721 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.015 -6.519 2.438 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.269 -8.146 1.764 1.00 0.00 H new ATOM 172 N TYR A 14 -1.407 -8.210 5.272 1.00 0.00 N ATOM 173 CA TYR A 14 -2.532 -8.508 6.205 1.00 0.00 C ATOM 174 C TYR A 14 -2.907 -7.239 6.977 1.00 0.00 C ATOM 175 O TYR A 14 -4.068 -6.923 7.145 1.00 0.00 O ATOM 176 CB TYR A 14 -2.098 -9.602 7.185 1.00 0.00 C ATOM 177 CG TYR A 14 -3.081 -9.685 8.326 1.00 0.00 C ATOM 178 CD1 TYR A 14 -4.432 -9.948 8.073 1.00 0.00 C ATOM 179 CD2 TYR A 14 -2.640 -9.497 9.640 1.00 0.00 C ATOM 180 CE1 TYR A 14 -5.341 -10.023 9.132 1.00 0.00 C ATOM 181 CE2 TYR A 14 -3.548 -9.572 10.701 1.00 0.00 C ATOM 182 CZ TYR A 14 -4.900 -9.835 10.448 1.00 0.00 C ATOM 183 OH TYR A 14 -5.798 -9.907 11.495 1.00 0.00 O ATOM 0 H TYR A 14 -0.642 -8.884 5.287 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.398 -8.851 5.639 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.041 -10.562 6.671 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.100 -9.386 7.567 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.773 -10.093 7.058 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.597 -9.294 9.835 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.383 -10.226 8.936 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.207 -9.427 11.715 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.327 -9.754 12.341 1.00 0.00 H new ATOM 193 N GLN A 15 -1.934 -6.509 7.449 1.00 0.00 N ATOM 194 CA GLN A 15 -2.227 -5.266 8.206 1.00 0.00 C ATOM 195 C GLN A 15 -2.966 -4.273 7.304 1.00 0.00 C ATOM 196 O GLN A 15 -3.868 -3.580 7.731 1.00 0.00 O ATOM 197 CB GLN A 15 -0.904 -4.652 8.656 1.00 0.00 C ATOM 198 CG GLN A 15 -0.649 -4.998 10.122 1.00 0.00 C ATOM 199 CD GLN A 15 0.239 -3.924 10.755 1.00 0.00 C ATOM 200 OE1 GLN A 15 1.335 -3.676 10.292 1.00 0.00 O ATOM 201 NE2 GLN A 15 -0.192 -3.270 11.799 1.00 0.00 N ATOM 0 H GLN A 15 -0.943 -6.724 7.340 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.852 -5.495 9.069 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.089 -5.026 8.037 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.931 -3.570 8.527 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.595 -5.066 10.660 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.168 -5.973 10.198 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.112 -3.478 12.187 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.391 -2.551 12.227 1.00 0.00 H new ATOM 210 N LEU A 16 -2.579 -4.194 6.061 1.00 0.00 N ATOM 211 CA LEU A 16 -3.241 -3.241 5.124 1.00 0.00 C ATOM 212 C LEU A 16 -4.572 -3.821 4.639 1.00 0.00 C ATOM 213 O LEU A 16 -5.369 -3.136 4.030 1.00 0.00 O ATOM 214 CB LEU A 16 -2.327 -3.013 3.917 1.00 0.00 C ATOM 215 CG LEU A 16 -1.400 -1.822 4.175 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.853 -1.886 5.604 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.231 -1.871 3.188 1.00 0.00 C ATOM 0 H LEU A 16 -1.829 -4.751 5.651 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.427 -2.299 5.641 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.736 -3.908 3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.928 -2.830 3.026 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.960 -0.896 4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.194 -1.035 5.780 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.681 -1.856 6.312 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.294 -2.812 5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.432 -1.025 3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.322 -2.801 3.324 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.613 -1.822 2.168 1.00 0.00 H new ATOM 229 N GLU A 17 -4.813 -5.078 4.887 1.00 0.00 N ATOM 230 CA GLU A 17 -6.086 -5.701 4.420 1.00 0.00 C ATOM 231 C GLU A 17 -7.287 -5.022 5.082 1.00 0.00 C ATOM 232 O GLU A 17 -8.359 -4.948 4.515 1.00 0.00 O ATOM 233 CB GLU A 17 -6.085 -7.186 4.773 1.00 0.00 C ATOM 234 CG GLU A 17 -5.564 -7.990 3.581 1.00 0.00 C ATOM 235 CD GLU A 17 -6.147 -9.404 3.623 1.00 0.00 C ATOM 236 OE1 GLU A 17 -7.165 -9.585 4.269 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.564 -10.282 3.007 1.00 0.00 O ATOM 0 H GLU A 17 -4.184 -5.702 5.393 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.162 -5.577 3.340 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.458 -7.363 5.647 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.093 -7.510 5.032 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.842 -7.499 2.648 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.475 -8.034 3.607 1.00 0.00 H new ATOM 244 N ASN A 18 -7.123 -4.532 6.278 1.00 0.00 N ATOM 245 CA ASN A 18 -8.263 -3.868 6.970 1.00 0.00 C ATOM 246 C ASN A 18 -8.637 -2.575 6.245 1.00 0.00 C ATOM 247 O ASN A 18 -9.715 -2.045 6.419 1.00 0.00 O ATOM 248 CB ASN A 18 -7.858 -3.534 8.401 1.00 0.00 C ATOM 249 CG ASN A 18 -9.113 -3.398 9.266 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.994 -4.234 9.212 1.00 0.00 O ATOM 251 ND2 ASN A 18 -9.234 -2.375 10.066 1.00 0.00 N ATOM 0 H ASN A 18 -6.251 -4.562 6.806 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.119 -4.542 6.970 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.211 -4.316 8.799 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.286 -2.606 8.422 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.067 -2.277 10.646 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.495 -1.673 10.112 1.00 0.00 H new ATOM 258 N TYR A 19 -7.747 -2.053 5.451 1.00 0.00 N ATOM 259 CA TYR A 19 -8.044 -0.781 4.734 1.00 0.00 C ATOM 260 C TYR A 19 -8.811 -1.055 3.435 1.00 0.00 C ATOM 261 O TYR A 19 -9.114 -0.147 2.688 1.00 0.00 O ATOM 262 CB TYR A 19 -6.729 -0.066 4.413 1.00 0.00 C ATOM 263 CG TYR A 19 -6.061 0.357 5.699 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.788 1.064 6.666 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.716 0.042 5.927 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.170 1.453 7.858 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.099 0.431 7.119 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.825 1.137 8.085 1.00 0.00 C ATOM 269 OH TYR A 19 -4.215 1.520 9.263 1.00 0.00 O ATOM 0 H TYR A 19 -6.826 -2.451 5.266 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.664 -0.153 5.374 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.071 -0.727 3.849 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.920 0.805 3.786 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.825 1.308 6.490 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.155 -0.502 5.181 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.730 1.997 8.604 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.062 0.187 7.295 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.282 1.221 9.260 1.00 0.00 H new ATOM 279 N CYS A 20 -9.136 -2.290 3.152 1.00 0.00 N ATOM 280 CA CYS A 20 -9.889 -2.579 1.897 1.00 0.00 C ATOM 281 C CYS A 20 -11.155 -1.719 1.875 1.00 0.00 C ATOM 282 O CYS A 20 -11.556 -1.154 2.874 1.00 0.00 O ATOM 283 CB CYS A 20 -10.226 -4.086 1.830 1.00 0.00 C ATOM 284 SG CYS A 20 -11.823 -4.392 1.013 1.00 0.00 S ATOM 0 H CYS A 20 -8.915 -3.102 3.729 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.286 -2.334 1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.437 -4.610 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.250 -4.497 2.839 1.00 0.00 H new ATOM 289 N ASN A 21 -11.781 -1.620 0.741 1.00 0.00 N ATOM 290 CA ASN A 21 -13.022 -0.801 0.638 1.00 0.00 C ATOM 291 C ASN A 21 -14.184 -1.554 1.288 1.00 0.00 C ATOM 292 O ASN A 21 -15.310 -1.343 0.867 1.00 0.00 O ATOM 293 CB ASN A 21 -13.341 -0.540 -0.835 1.00 0.00 C ATOM 294 CG ASN A 21 -14.050 0.807 -0.977 1.00 0.00 C ATOM 295 OD1 ASN A 21 -15.085 1.031 -0.378 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.533 1.719 -1.750 1.00 0.00 N ATOM 0 H ASN A 21 -11.488 -2.072 -0.125 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.874 0.150 1.150 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.423 -0.542 -1.422 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.972 -1.337 -1.227 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.996 2.622 -1.854 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.665 1.530 -2.252 1.00 0.00 H new TER 303 ASN A 21 ATOM 304 N GLU B 1 17.404 -5.395 -0.758 1.00 0.00 N ATOM 305 CA GLU B 1 17.927 -5.736 0.596 1.00 0.00 C ATOM 306 C GLU B 1 16.805 -6.354 1.433 1.00 0.00 C ATOM 307 O GLU B 1 16.885 -7.492 1.850 1.00 0.00 O ATOM 308 CB GLU B 1 18.438 -4.469 1.284 1.00 0.00 C ATOM 309 CG GLU B 1 19.228 -4.853 2.537 1.00 0.00 C ATOM 310 CD GLU B 1 19.969 -3.625 3.071 1.00 0.00 C ATOM 311 OE1 GLU B 1 20.314 -2.772 2.271 1.00 0.00 O ATOM 312 OE2 GLU B 1 20.179 -3.561 4.271 1.00 0.00 O ATOM 0 H1 GLU B 1 18.165 -4.975 -1.328 1.00 0.00 H new ATOM 0 H2 GLU B 1 17.058 -6.258 -1.224 1.00 0.00 H new ATOM 0 H3 GLU B 1 16.623 -4.714 -0.667 1.00 0.00 H new ATOM 0 HA GLU B 1 18.746 -6.449 0.499 1.00 0.00 H new ATOM 0 HB2 GLU B 1 19.071 -3.902 0.602 1.00 0.00 H new ATOM 0 HB3 GLU B 1 17.601 -3.825 1.552 1.00 0.00 H new ATOM 0 HG2 GLU B 1 18.554 -5.244 3.299 1.00 0.00 H new ATOM 0 HG3 GLU B 1 19.938 -5.646 2.303 1.00 0.00 H new ATOM 321 N VAL B 2 15.760 -5.613 1.679 1.00 0.00 N ATOM 322 CA VAL B 2 14.634 -6.160 2.486 1.00 0.00 C ATOM 323 C VAL B 2 13.424 -6.389 1.578 1.00 0.00 C ATOM 324 O VAL B 2 12.289 -6.282 1.998 1.00 0.00 O ATOM 325 CB VAL B 2 14.264 -5.168 3.588 1.00 0.00 C ATOM 326 CG1 VAL B 2 13.846 -3.838 2.958 1.00 0.00 C ATOM 327 CG2 VAL B 2 13.102 -5.733 4.407 1.00 0.00 C ATOM 0 H VAL B 2 15.637 -4.653 1.356 1.00 0.00 H new ATOM 0 HA VAL B 2 14.936 -7.105 2.938 1.00 0.00 H new ATOM 0 HB VAL B 2 15.124 -5.006 4.238 1.00 0.00 H new ATOM 0 HG11 VAL B 2 13.582 -3.130 3.744 1.00 0.00 H new ATOM 0 HG12 VAL B 2 14.673 -3.437 2.372 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.985 -3.997 2.309 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.835 -5.028 5.194 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.242 -5.893 3.756 1.00 0.00 H new ATOM 0 HG23 VAL B 2 13.400 -6.681 4.855 1.00 0.00 H new ATOM 337 N ASN B 3 13.661 -6.703 0.335 1.00 0.00 N ATOM 338 CA ASN B 3 12.532 -6.941 -0.608 1.00 0.00 C ATOM 339 C ASN B 3 11.830 -5.618 -0.921 1.00 0.00 C ATOM 340 O ASN B 3 10.635 -5.577 -1.134 1.00 0.00 O ATOM 341 CB ASN B 3 11.535 -7.915 0.023 1.00 0.00 C ATOM 342 CG ASN B 3 11.538 -9.226 -0.765 1.00 0.00 C ATOM 343 OD1 ASN B 3 10.523 -9.633 -1.293 1.00 0.00 O ATOM 344 ND2 ASN B 3 12.648 -9.908 -0.871 1.00 0.00 N ATOM 0 H ASN B 3 14.591 -6.805 -0.070 1.00 0.00 H new ATOM 0 HA ASN B 3 12.920 -7.368 -1.533 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.801 -8.102 1.063 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.535 -7.480 0.023 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.661 -10.782 -1.397 1.00 0.00 H new ATOM 0 HD22 ASN B 3 13.501 -9.566 -0.428 1.00 0.00 H new ATOM 351 N GLN B 4 12.565 -4.540 -0.960 1.00 0.00 N ATOM 352 CA GLN B 4 11.944 -3.220 -1.275 1.00 0.00 C ATOM 353 C GLN B 4 10.990 -2.803 -0.157 1.00 0.00 C ATOM 354 O GLN B 4 10.896 -3.443 0.871 1.00 0.00 O ATOM 355 CB GLN B 4 11.161 -3.328 -2.583 1.00 0.00 C ATOM 356 CG GLN B 4 12.071 -3.891 -3.677 1.00 0.00 C ATOM 357 CD GLN B 4 11.327 -3.885 -5.013 1.00 0.00 C ATOM 358 OE1 GLN B 4 10.445 -4.690 -5.233 1.00 0.00 O ATOM 359 NE2 GLN B 4 11.648 -3.004 -5.919 1.00 0.00 N ATOM 0 H GLN B 4 13.570 -4.516 -0.787 1.00 0.00 H new ATOM 0 HA GLN B 4 12.733 -2.474 -1.370 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.294 -3.975 -2.448 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.785 -2.348 -2.876 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.980 -3.294 -3.752 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.377 -4.906 -3.424 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.389 -2.328 -5.733 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.158 -2.991 -6.814 1.00 0.00 H new ATOM 368 N HIS B 5 10.275 -1.728 -0.361 1.00 0.00 N ATOM 369 CA HIS B 5 9.314 -1.251 0.672 1.00 0.00 C ATOM 370 C HIS B 5 8.397 -0.186 0.056 1.00 0.00 C ATOM 371 O HIS B 5 8.393 0.024 -1.141 1.00 0.00 O ATOM 372 CB HIS B 5 10.082 -0.656 1.856 1.00 0.00 C ATOM 373 CG HIS B 5 9.214 -0.712 3.084 1.00 0.00 C ATOM 374 ND1 HIS B 5 9.500 0.008 4.233 1.00 0.00 N ATOM 375 CD2 HIS B 5 8.049 -1.387 3.345 1.00 0.00 C ATOM 376 CE1 HIS B 5 8.522 -0.249 5.124 1.00 0.00 C ATOM 377 NE2 HIS B 5 7.614 -1.094 4.632 1.00 0.00 N ATOM 0 H HIS B 5 10.317 -1.157 -1.205 1.00 0.00 H new ATOM 0 HA HIS B 5 8.711 -2.088 1.025 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.005 -1.211 2.022 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.364 0.375 1.642 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.545 -2.047 2.654 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.478 0.177 6.115 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.780 -1.449 5.100 1.00 0.00 H new ATOM 385 N LEU B 6 7.615 0.480 0.860 1.00 0.00 N ATOM 386 CA LEU B 6 6.693 1.518 0.327 1.00 0.00 C ATOM 387 C LEU B 6 7.175 2.902 0.765 1.00 0.00 C ATOM 388 O LEU B 6 6.754 3.423 1.779 1.00 0.00 O ATOM 389 CB LEU B 6 5.289 1.263 0.881 1.00 0.00 C ATOM 390 CG LEU B 6 4.905 -0.207 0.667 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.295 -0.642 -0.748 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.637 -1.083 1.687 1.00 0.00 C ATOM 0 H LEU B 6 7.576 0.347 1.871 1.00 0.00 H new ATOM 0 HA LEU B 6 6.674 1.474 -0.762 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.258 1.506 1.943 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.568 1.913 0.384 1.00 0.00 H new ATOM 0 HG LEU B 6 3.829 -0.318 0.797 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.021 -1.686 -0.896 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.772 -0.023 -1.476 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.371 -0.527 -0.880 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.363 -2.127 1.533 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.713 -0.968 1.559 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.357 -0.779 2.695 1.00 0.00 H new ATOM 404 N CYS B 7 8.055 3.500 0.011 1.00 0.00 N ATOM 405 CA CYS B 7 8.565 4.848 0.385 1.00 0.00 C ATOM 406 C CYS B 7 8.591 5.748 -0.852 1.00 0.00 C ATOM 407 O CYS B 7 9.329 5.512 -1.789 1.00 0.00 O ATOM 408 CB CYS B 7 9.980 4.716 0.949 1.00 0.00 C ATOM 409 SG CYS B 7 10.163 5.795 2.390 1.00 0.00 S ATOM 0 H CYS B 7 8.443 3.113 -0.849 1.00 0.00 H new ATOM 0 HA CYS B 7 7.911 5.288 1.138 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.175 3.681 1.230 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.712 4.983 0.187 1.00 0.00 H new ATOM 414 N GLY B 8 7.791 6.780 -0.865 1.00 0.00 N ATOM 415 CA GLY B 8 7.772 7.694 -2.041 1.00 0.00 C ATOM 416 C GLY B 8 6.418 7.598 -2.742 1.00 0.00 C ATOM 417 O GLY B 8 5.844 8.591 -3.143 1.00 0.00 O ATOM 0 H GLY B 8 7.150 7.029 -0.112 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.955 8.720 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.571 7.429 -2.733 1.00 0.00 H new ATOM 421 N SER B 9 5.900 6.409 -2.892 1.00 0.00 N ATOM 422 CA SER B 9 4.582 6.249 -3.567 1.00 0.00 C ATOM 423 C SER B 9 4.393 4.790 -3.984 1.00 0.00 C ATOM 424 O SER B 9 3.835 4.500 -5.023 1.00 0.00 O ATOM 425 CB SER B 9 4.535 7.140 -4.808 1.00 0.00 C ATOM 426 OG SER B 9 3.603 8.192 -4.593 1.00 0.00 O ATOM 0 H SER B 9 6.334 5.542 -2.576 1.00 0.00 H new ATOM 0 HA SER B 9 3.786 6.536 -2.879 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.524 7.550 -5.013 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.245 6.554 -5.680 1.00 0.00 H new ATOM 0 HG SER B 9 3.979 8.838 -3.959 1.00 0.00 H new ATOM 432 N GLU B 10 4.855 3.869 -3.186 1.00 0.00 N ATOM 433 CA GLU B 10 4.703 2.433 -3.541 1.00 0.00 C ATOM 434 C GLU B 10 3.803 1.743 -2.515 1.00 0.00 C ATOM 435 O GLU B 10 3.556 0.556 -2.594 1.00 0.00 O ATOM 436 CB GLU B 10 6.080 1.770 -3.540 1.00 0.00 C ATOM 437 CG GLU B 10 6.879 2.250 -4.753 1.00 0.00 C ATOM 438 CD GLU B 10 6.492 1.422 -5.980 1.00 0.00 C ATOM 439 OE1 GLU B 10 7.095 0.381 -6.183 1.00 0.00 O ATOM 440 OE2 GLU B 10 5.600 1.843 -6.698 1.00 0.00 O ATOM 0 H GLU B 10 5.332 4.050 -2.303 1.00 0.00 H new ATOM 0 HA GLU B 10 4.253 2.345 -4.530 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.612 2.015 -2.621 1.00 0.00 H new ATOM 0 HB3 GLU B 10 5.973 0.686 -3.568 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.682 3.306 -4.937 1.00 0.00 H new ATOM 0 HG3 GLU B 10 7.947 2.154 -4.559 1.00 0.00 H new ATOM 447 N LEU B 11 3.313 2.472 -1.548 1.00 0.00 N ATOM 448 CA LEU B 11 2.435 1.844 -0.523 1.00 0.00 C ATOM 449 C LEU B 11 1.092 1.482 -1.158 1.00 0.00 C ATOM 450 O LEU B 11 0.403 0.588 -0.708 1.00 0.00 O ATOM 451 CB LEU B 11 2.220 2.815 0.645 1.00 0.00 C ATOM 452 CG LEU B 11 1.506 2.098 1.797 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.120 0.712 2.014 1.00 0.00 C ATOM 454 CD2 LEU B 11 1.661 2.924 3.075 1.00 0.00 C ATOM 0 H LEU B 11 3.483 3.470 -1.425 1.00 0.00 H new ATOM 0 HA LEU B 11 2.909 0.939 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.179 3.204 0.987 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.629 3.669 0.315 1.00 0.00 H new ATOM 0 HG LEU B 11 0.450 1.986 1.551 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.606 0.211 2.834 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.014 0.121 1.104 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.177 0.817 2.258 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.155 2.419 3.898 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.719 3.033 3.312 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.219 3.909 2.927 1.00 0.00 H new ATOM 466 N VAL B 12 0.721 2.157 -2.211 1.00 0.00 N ATOM 467 CA VAL B 12 -0.569 1.835 -2.879 1.00 0.00 C ATOM 468 C VAL B 12 -0.492 0.401 -3.415 1.00 0.00 C ATOM 469 O VAL B 12 -1.446 -0.350 -3.356 1.00 0.00 O ATOM 470 CB VAL B 12 -0.822 2.852 -4.015 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.786 2.179 -5.395 1.00 0.00 C ATOM 472 CG2 VAL B 12 -2.192 3.500 -3.811 1.00 0.00 C ATOM 0 H VAL B 12 1.254 2.915 -2.636 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.400 1.902 -2.177 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.032 3.602 -3.981 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.968 2.925 -6.169 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.192 1.724 -5.553 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.556 1.410 -5.445 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.377 4.219 -4.609 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.964 2.731 -3.829 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.212 4.013 -2.849 1.00 0.00 H new ATOM 482 N GLU B 13 0.645 0.017 -3.925 1.00 0.00 N ATOM 483 CA GLU B 13 0.796 -1.366 -4.451 1.00 0.00 C ATOM 484 C GLU B 13 0.478 -2.351 -3.329 1.00 0.00 C ATOM 485 O GLU B 13 -0.232 -3.318 -3.516 1.00 0.00 O ATOM 486 CB GLU B 13 2.234 -1.577 -4.925 1.00 0.00 C ATOM 487 CG GLU B 13 2.306 -2.824 -5.806 1.00 0.00 C ATOM 488 CD GLU B 13 3.726 -3.394 -5.767 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.011 -4.158 -4.860 1.00 0.00 O ATOM 490 OE2 GLU B 13 4.503 -3.055 -6.644 1.00 0.00 O ATOM 0 H GLU B 13 1.477 0.603 -4.000 1.00 0.00 H new ATOM 0 HA GLU B 13 0.117 -1.524 -5.289 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.575 -0.705 -5.483 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.898 -1.686 -4.067 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.593 -3.571 -5.457 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.030 -2.575 -6.831 1.00 0.00 H new ATOM 497 N ALA B 14 0.991 -2.102 -2.158 1.00 0.00 N ATOM 498 CA ALA B 14 0.709 -3.013 -1.016 1.00 0.00 C ATOM 499 C ALA B 14 -0.802 -3.072 -0.795 1.00 0.00 C ATOM 500 O ALA B 14 -1.368 -4.119 -0.553 1.00 0.00 O ATOM 501 CB ALA B 14 1.386 -2.475 0.246 1.00 0.00 C ATOM 0 H ALA B 14 1.593 -1.307 -1.942 1.00 0.00 H new ATOM 0 HA ALA B 14 1.093 -4.010 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.179 -3.143 1.083 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.463 -2.418 0.085 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.999 -1.481 0.471 1.00 0.00 H new ATOM 507 N LEU B 15 -1.455 -1.948 -0.877 1.00 0.00 N ATOM 508 CA LEU B 15 -2.928 -1.922 -0.673 1.00 0.00 C ATOM 509 C LEU B 15 -3.625 -2.682 -1.805 1.00 0.00 C ATOM 510 O LEU B 15 -4.729 -3.164 -1.650 1.00 0.00 O ATOM 511 CB LEU B 15 -3.406 -0.472 -0.663 1.00 0.00 C ATOM 512 CG LEU B 15 -3.142 0.135 0.711 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.782 1.614 0.556 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.401 -0.002 1.571 1.00 0.00 C ATOM 0 H LEU B 15 -1.030 -1.043 -1.077 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.171 -2.398 0.277 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.887 0.100 -1.432 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.470 -0.426 -0.896 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.314 -0.387 1.191 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.593 2.047 1.538 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.888 1.708 -0.060 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.608 2.142 0.079 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.218 0.430 2.555 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.228 0.523 1.092 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.655 -1.057 1.679 1.00 0.00 H new ATOM 526 N GLU B 16 -2.992 -2.795 -2.943 1.00 0.00 N ATOM 527 CA GLU B 16 -3.632 -3.527 -4.071 1.00 0.00 C ATOM 528 C GLU B 16 -3.951 -4.954 -3.624 1.00 0.00 C ATOM 529 O GLU B 16 -4.959 -5.521 -3.996 1.00 0.00 O ATOM 530 CB GLU B 16 -2.682 -3.566 -5.268 1.00 0.00 C ATOM 531 CG GLU B 16 -2.669 -2.200 -5.958 1.00 0.00 C ATOM 532 CD GLU B 16 -3.144 -2.354 -7.404 1.00 0.00 C ATOM 533 OE1 GLU B 16 -2.974 -3.432 -7.951 1.00 0.00 O ATOM 534 OE2 GLU B 16 -3.669 -1.391 -7.940 1.00 0.00 O ATOM 0 H GLU B 16 -2.066 -2.414 -3.138 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.551 -3.018 -4.362 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.676 -3.828 -4.939 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.998 -4.337 -5.971 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.316 -1.505 -5.424 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.663 -1.780 -5.937 1.00 0.00 H new ATOM 541 N LEU B 17 -3.102 -5.537 -2.823 1.00 0.00 N ATOM 542 CA LEU B 17 -3.362 -6.923 -2.345 1.00 0.00 C ATOM 543 C LEU B 17 -4.531 -6.902 -1.360 1.00 0.00 C ATOM 544 O LEU B 17 -5.294 -7.842 -1.263 1.00 0.00 O ATOM 545 CB LEU B 17 -2.115 -7.467 -1.642 1.00 0.00 C ATOM 546 CG LEU B 17 -2.424 -8.843 -1.049 1.00 0.00 C ATOM 547 CD1 LEU B 17 -3.088 -9.719 -2.111 1.00 0.00 C ATOM 548 CD2 LEU B 17 -1.123 -9.502 -0.583 1.00 0.00 C ATOM 0 H LEU B 17 -2.240 -5.113 -2.479 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.605 -7.562 -3.194 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.289 -7.541 -2.349 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.800 -6.782 -0.855 1.00 0.00 H new ATOM 0 HG LEU B 17 -3.098 -8.729 -0.200 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -3.308 -10.699 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -4.015 -9.250 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -2.415 -9.833 -2.961 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.343 -10.482 -0.160 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.448 -9.616 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.650 -8.878 0.175 1.00 0.00 H new ATOM 560 N VAL B 18 -4.675 -5.832 -0.628 1.00 0.00 N ATOM 561 CA VAL B 18 -5.790 -5.739 0.354 1.00 0.00 C ATOM 562 C VAL B 18 -7.098 -6.161 -0.316 1.00 0.00 C ATOM 563 O VAL B 18 -7.587 -7.255 -0.113 1.00 0.00 O ATOM 564 CB VAL B 18 -5.906 -4.298 0.848 1.00 0.00 C ATOM 565 CG1 VAL B 18 -7.139 -4.165 1.740 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.653 -3.939 1.647 1.00 0.00 C ATOM 0 H VAL B 18 -4.066 -5.015 -0.668 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.591 -6.399 1.199 1.00 0.00 H new ATOM 0 HB VAL B 18 -6.002 -3.623 -0.003 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.223 -3.137 2.093 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -8.030 -4.427 1.170 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -7.044 -4.836 2.594 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.730 -2.911 2.002 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.560 -4.612 2.500 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.774 -4.038 1.010 1.00 0.00 H new ATOM 576 N CYS B 19 -7.665 -5.307 -1.121 1.00 0.00 N ATOM 577 CA CYS B 19 -8.934 -5.663 -1.809 1.00 0.00 C ATOM 578 C CYS B 19 -8.685 -5.649 -3.320 1.00 0.00 C ATOM 579 O CYS B 19 -9.086 -6.547 -4.032 1.00 0.00 O ATOM 580 CB CYS B 19 -10.025 -4.657 -1.433 1.00 0.00 C ATOM 581 SG CYS B 19 -11.373 -5.533 -0.595 1.00 0.00 S ATOM 0 H CYS B 19 -7.303 -4.377 -1.332 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.266 -6.655 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.616 -3.884 -0.782 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -10.399 -4.156 -2.326 1.00 0.00 H new ATOM 586 N GLY B 20 -7.996 -4.649 -3.804 1.00 0.00 N ATOM 587 CA GLY B 20 -7.680 -4.583 -5.262 1.00 0.00 C ATOM 588 C GLY B 20 -8.933 -4.266 -6.081 1.00 0.00 C ATOM 589 O GLY B 20 -9.154 -3.143 -6.487 1.00 0.00 O ATOM 0 H GLY B 20 -7.637 -3.872 -3.250 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.923 -3.820 -5.439 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.258 -5.533 -5.590 1.00 0.00 H new ATOM 593 N GLU B 21 -9.743 -5.253 -6.348 1.00 0.00 N ATOM 594 CA GLU B 21 -10.967 -5.016 -7.164 1.00 0.00 C ATOM 595 C GLU B 21 -11.849 -3.967 -6.488 1.00 0.00 C ATOM 596 O GLU B 21 -11.897 -2.824 -6.900 1.00 0.00 O ATOM 597 CB GLU B 21 -11.750 -6.325 -7.298 1.00 0.00 C ATOM 598 CG GLU B 21 -10.890 -7.368 -8.011 1.00 0.00 C ATOM 599 CD GLU B 21 -10.526 -8.489 -7.033 1.00 0.00 C ATOM 600 OE1 GLU B 21 -9.743 -8.232 -6.134 1.00 0.00 O ATOM 601 OE2 GLU B 21 -11.037 -9.584 -7.200 1.00 0.00 O ATOM 0 H GLU B 21 -9.610 -6.215 -6.036 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.675 -4.658 -8.151 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.039 -6.690 -6.312 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.670 -6.154 -7.857 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.430 -7.778 -8.865 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.984 -6.903 -8.400 1.00 0.00 H new ATOM 608 N ARG B 22 -12.551 -4.344 -5.459 1.00 0.00 N ATOM 609 CA ARG B 22 -13.434 -3.369 -4.763 1.00 0.00 C ATOM 610 C ARG B 22 -12.698 -2.039 -4.587 1.00 0.00 C ATOM 611 O ARG B 22 -13.276 -0.978 -4.721 1.00 0.00 O ATOM 612 CB ARG B 22 -13.820 -3.923 -3.390 1.00 0.00 C ATOM 613 CG ARG B 22 -15.020 -4.856 -3.539 1.00 0.00 C ATOM 614 CD ARG B 22 -16.301 -4.070 -3.265 1.00 0.00 C ATOM 615 NE ARG B 22 -16.644 -4.171 -1.819 1.00 0.00 N ATOM 616 CZ ARG B 22 -17.518 -3.356 -1.294 1.00 0.00 C ATOM 617 NH1 ARG B 22 -18.099 -2.450 -2.035 1.00 0.00 N ATOM 618 NH2 ARG B 22 -17.811 -3.444 -0.026 1.00 0.00 N ATOM 0 H ARG B 22 -12.552 -5.286 -5.069 1.00 0.00 H new ATOM 0 HA ARG B 22 -14.333 -3.207 -5.358 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.979 -4.461 -2.953 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -14.063 -3.106 -2.711 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.046 -5.278 -4.544 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -14.935 -5.691 -2.844 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -16.167 -3.025 -3.546 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -17.118 -4.461 -3.872 1.00 0.00 H new ATOM 0 HE ARG B 22 -16.195 -4.879 -1.238 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.870 -2.378 -3.026 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -18.782 -1.814 -1.622 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -17.357 -4.149 0.555 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -18.494 -2.807 0.385 1.00 0.00 H new ATOM 632 N GLY B 23 -11.430 -2.084 -4.284 1.00 0.00 N ATOM 633 CA GLY B 23 -10.665 -0.819 -4.094 1.00 0.00 C ATOM 634 C GLY B 23 -10.360 -0.633 -2.611 1.00 0.00 C ATOM 635 O GLY B 23 -10.504 -1.543 -1.821 1.00 0.00 O ATOM 0 H GLY B 23 -10.891 -2.941 -4.160 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.738 -0.851 -4.667 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.241 0.028 -4.468 1.00 0.00 H new ATOM 639 N PHE B 24 -9.937 0.536 -2.225 1.00 0.00 N ATOM 640 CA PHE B 24 -9.623 0.773 -0.787 1.00 0.00 C ATOM 641 C PHE B 24 -9.722 2.264 -0.476 1.00 0.00 C ATOM 642 O PHE B 24 -9.936 3.082 -1.349 1.00 0.00 O ATOM 643 CB PHE B 24 -8.202 0.295 -0.479 1.00 0.00 C ATOM 644 CG PHE B 24 -7.337 0.439 -1.708 1.00 0.00 C ATOM 645 CD1 PHE B 24 -7.428 1.591 -2.497 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.443 -0.580 -2.058 1.00 0.00 C ATOM 647 CE1 PHE B 24 -6.623 1.726 -3.634 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.639 -0.445 -3.193 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.729 0.708 -3.983 1.00 0.00 C ATOM 0 H PHE B 24 -9.795 1.337 -2.840 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.336 0.221 -0.176 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.783 0.876 0.342 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.220 -0.746 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.119 2.376 -2.229 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.375 -1.471 -1.451 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.692 2.616 -4.242 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.948 -1.230 -3.461 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.109 0.811 -4.861 1.00 0.00 H new ATOM 659 N PHE B 25 -9.555 2.622 0.765 1.00 0.00 N ATOM 660 CA PHE B 25 -9.625 4.059 1.143 1.00 0.00 C ATOM 661 C PHE B 25 -8.202 4.591 1.324 1.00 0.00 C ATOM 662 O PHE B 25 -7.707 4.694 2.429 1.00 0.00 O ATOM 663 CB PHE B 25 -10.395 4.210 2.457 1.00 0.00 C ATOM 664 CG PHE B 25 -11.748 3.549 2.335 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.763 4.160 1.591 1.00 0.00 C ATOM 666 CD2 PHE B 25 -11.986 2.323 2.969 1.00 0.00 C ATOM 667 CE1 PHE B 25 -14.017 3.548 1.480 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.240 1.710 2.858 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.255 2.322 2.113 1.00 0.00 C ATOM 0 H PHE B 25 -9.373 1.979 1.536 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.137 4.621 0.362 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.832 3.758 3.273 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.516 5.266 2.699 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.579 5.105 1.102 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.203 1.851 3.543 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.800 4.021 0.907 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.424 0.765 3.347 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.222 1.848 2.027 1.00 0.00 H new ATOM 679 N TYR B 26 -7.537 4.920 0.250 1.00 0.00 N ATOM 680 CA TYR B 26 -6.142 5.434 0.368 1.00 0.00 C ATOM 681 C TYR B 26 -6.175 6.909 0.770 1.00 0.00 C ATOM 682 O TYR B 26 -5.959 7.791 -0.038 1.00 0.00 O ATOM 683 CB TYR B 26 -5.421 5.288 -0.973 1.00 0.00 C ATOM 684 CG TYR B 26 -3.930 5.291 -0.740 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.290 6.461 -0.312 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.185 4.124 -0.944 1.00 0.00 C ATOM 687 CE1 TYR B 26 -1.910 6.465 -0.090 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.805 4.127 -0.723 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.167 5.297 -0.296 1.00 0.00 C ATOM 690 OH TYR B 26 0.197 5.299 -0.078 1.00 0.00 O ATOM 0 H TYR B 26 -7.898 4.855 -0.702 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.610 4.860 1.127 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.722 4.362 -1.462 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.698 6.105 -1.639 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.864 7.362 -0.153 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.677 3.220 -1.272 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.418 7.368 0.240 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.231 3.226 -0.882 1.00 0.00 H new ATOM 0 HH TYR B 26 0.377 5.115 0.868 1.00 0.00 H new ATOM 700 N GLU B 27 -6.440 7.182 2.016 1.00 0.00 N ATOM 701 CA GLU B 27 -6.483 8.593 2.481 1.00 0.00 C ATOM 702 C GLU B 27 -5.525 8.755 3.664 1.00 0.00 C ATOM 703 O GLU B 27 -5.879 8.470 4.790 1.00 0.00 O ATOM 704 CB GLU B 27 -7.907 8.933 2.922 1.00 0.00 C ATOM 705 CG GLU B 27 -8.315 8.022 4.082 1.00 0.00 C ATOM 706 CD GLU B 27 -9.802 7.686 3.968 1.00 0.00 C ATOM 707 OE1 GLU B 27 -10.450 8.242 3.097 1.00 0.00 O ATOM 708 OE2 GLU B 27 -10.269 6.876 4.754 1.00 0.00 O ATOM 0 H GLU B 27 -6.629 6.484 2.735 1.00 0.00 H new ATOM 0 HA GLU B 27 -6.185 9.263 1.674 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -7.964 9.977 3.229 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -8.597 8.808 2.088 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -7.722 7.107 4.066 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -8.115 8.515 5.033 1.00 0.00 H new ATOM 715 N PRO B 28 -4.331 9.197 3.367 1.00 0.00 N ATOM 716 CA PRO B 28 -3.268 9.402 4.377 1.00 0.00 C ATOM 717 C PRO B 28 -3.739 10.387 5.452 1.00 0.00 C ATOM 718 O PRO B 28 -3.529 11.580 5.353 1.00 0.00 O ATOM 719 CB PRO B 28 -2.065 9.966 3.614 1.00 0.00 C ATOM 720 CG PRO B 28 -2.468 10.083 2.130 1.00 0.00 C ATOM 721 CD PRO B 28 -3.899 9.551 1.997 1.00 0.00 C ATOM 0 HA PRO B 28 -3.012 8.473 4.887 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -1.782 10.940 4.012 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -1.200 9.312 3.726 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -2.412 11.120 1.798 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -1.786 9.510 1.501 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -4.557 10.304 1.563 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.933 8.682 1.340 1.00 0.00 H new ATOM 729 N LYS B 29 -4.374 9.890 6.480 1.00 0.00 N ATOM 730 CA LYS B 29 -4.864 10.786 7.566 1.00 0.00 C ATOM 731 C LYS B 29 -3.744 11.017 8.582 1.00 0.00 C ATOM 732 O LYS B 29 -2.653 11.365 8.163 1.00 0.00 O ATOM 733 CB LYS B 29 -6.053 10.125 8.264 1.00 0.00 C ATOM 734 CG LYS B 29 -5.674 8.704 8.681 1.00 0.00 C ATOM 735 CD LYS B 29 -6.199 7.709 7.641 1.00 0.00 C ATOM 736 CE LYS B 29 -7.091 6.676 8.331 1.00 0.00 C ATOM 737 NZ LYS B 29 -6.510 6.327 9.659 1.00 0.00 N ATOM 0 H LYS B 29 -4.575 8.899 6.614 1.00 0.00 H new ATOM 0 HA LYS B 29 -5.171 11.742 7.141 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -6.344 10.707 9.139 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -6.914 10.102 7.596 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -4.591 8.616 8.770 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -6.093 8.477 9.661 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -6.762 8.235 6.870 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -5.366 7.212 7.144 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -8.098 7.074 8.456 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -7.176 5.782 7.713 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -6.828 5.377 9.938 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -5.472 6.340 9.598 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -6.824 7.020 10.368 1.00 0.00 H new TER 751 LYS B 29