USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 302 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 7 SER OG : rot 34:sc= 0.599 USER MOD Set 1.2: A 32 ASN : amide:sc= -0.107 K(o=0.49,f=-1.3!) USER MOD Set 2.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= 0.574 (180deg=0.327) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 169:sc= 0 (180deg=-0.0799) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.908 6.472 -6.002 1.00 0.00 N ATOM 2 CA LEU A 1 -11.786 5.527 -5.720 1.00 0.00 C ATOM 3 C LEU A 1 -10.647 6.257 -5.000 1.00 0.00 C ATOM 4 O LEU A 1 -9.991 7.112 -5.566 1.00 0.00 O ATOM 5 CB LEU A 1 -11.326 5.027 -7.094 1.00 0.00 C ATOM 6 CG LEU A 1 -10.414 3.808 -6.923 1.00 0.00 C ATOM 7 CD1 LEU A 1 -11.266 2.548 -6.748 1.00 0.00 C ATOM 8 CD2 LEU A 1 -9.528 3.655 -8.163 1.00 0.00 C ATOM 0 H1 LEU A 1 -13.674 5.966 -6.490 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.266 6.862 -5.107 1.00 0.00 H new ATOM 0 H3 LEU A 1 -12.566 7.247 -6.605 1.00 0.00 H new ATOM 0 HA LEU A 1 -12.093 4.705 -5.074 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -12.190 4.764 -7.704 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.794 5.820 -7.621 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.788 3.947 -6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -10.615 1.682 -6.627 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -11.896 2.655 -5.865 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -11.894 2.409 -7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.879 2.788 -8.042 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.155 3.518 -9.044 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -8.918 4.550 -8.287 1.00 0.00 H new ATOM 22 N PHE A 2 -10.408 5.923 -3.757 1.00 0.00 N ATOM 23 CA PHE A 2 -9.311 6.590 -2.993 1.00 0.00 C ATOM 24 C PHE A 2 -8.076 5.689 -2.956 1.00 0.00 C ATOM 25 O PHE A 2 -8.185 4.486 -2.813 1.00 0.00 O ATOM 26 CB PHE A 2 -9.867 6.788 -1.581 1.00 0.00 C ATOM 27 CG PHE A 2 -10.276 8.231 -1.389 1.00 0.00 C ATOM 28 CD1 PHE A 2 -11.099 8.860 -2.332 1.00 0.00 C ATOM 29 CD2 PHE A 2 -9.833 8.938 -0.265 1.00 0.00 C ATOM 30 CE1 PHE A 2 -11.478 10.194 -2.151 1.00 0.00 C ATOM 31 CE2 PHE A 2 -10.214 10.272 -0.083 1.00 0.00 C ATOM 32 CZ PHE A 2 -11.037 10.900 -1.026 1.00 0.00 C ATOM 0 H PHE A 2 -10.927 5.215 -3.237 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.009 7.534 -3.447 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.724 6.133 -1.423 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.115 6.512 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -11.441 8.315 -3.199 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -9.197 8.454 0.462 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -12.111 10.679 -2.879 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -9.873 10.817 0.785 1.00 0.00 H new ATOM 0 HZ PHE A 2 -11.331 11.929 -0.885 1.00 0.00 H new ATOM 42 N GLU A 3 -6.904 6.259 -3.077 1.00 0.00 N ATOM 43 CA GLU A 3 -5.664 5.427 -3.043 1.00 0.00 C ATOM 44 C GLU A 3 -5.411 4.919 -1.619 1.00 0.00 C ATOM 45 O GLU A 3 -5.667 5.609 -0.649 1.00 0.00 O ATOM 46 CB GLU A 3 -4.535 6.354 -3.499 1.00 0.00 C ATOM 47 CG GLU A 3 -3.486 5.535 -4.257 1.00 0.00 C ATOM 48 CD GLU A 3 -2.254 6.400 -4.528 1.00 0.00 C ATOM 49 OE1 GLU A 3 -1.379 6.433 -3.679 1.00 0.00 O ATOM 50 OE2 GLU A 3 -2.204 7.014 -5.581 1.00 0.00 O ATOM 0 H GLU A 3 -6.753 7.260 -3.197 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.741 4.549 -3.685 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.931 7.142 -4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.079 6.843 -2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.205 4.658 -3.675 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.903 5.174 -5.197 1.00 0.00 H new ATOM 57 N CYS A 4 -4.918 3.714 -1.493 1.00 0.00 N ATOM 58 CA CYS A 4 -4.652 3.142 -0.140 1.00 0.00 C ATOM 59 C CYS A 4 -3.246 3.524 0.337 1.00 0.00 C ATOM 60 O CYS A 4 -2.254 3.090 -0.219 1.00 0.00 O ATOM 61 CB CYS A 4 -4.760 1.626 -0.320 1.00 0.00 C ATOM 62 SG CYS A 4 -6.151 0.998 0.650 1.00 0.00 S ATOM 0 H CYS A 4 -4.687 3.099 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.352 3.517 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.899 1.384 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.835 1.145 -0.002 1.00 0.00 H new ATOM 67 N SER A 5 -3.156 4.321 1.371 1.00 0.00 N ATOM 68 CA SER A 5 -1.816 4.720 1.900 1.00 0.00 C ATOM 69 C SER A 5 -1.306 3.655 2.877 1.00 0.00 C ATOM 70 O SER A 5 -0.121 3.387 2.952 1.00 0.00 O ATOM 71 CB SER A 5 -2.044 6.046 2.628 1.00 0.00 C ATOM 72 OG SER A 5 -0.791 6.574 3.047 1.00 0.00 O ATOM 0 H SER A 5 -3.953 4.713 1.872 1.00 0.00 H new ATOM 0 HA SER A 5 -1.073 4.819 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.548 6.754 1.970 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.694 5.894 3.490 1.00 0.00 H new ATOM 0 HG SER A 5 -0.934 7.425 3.513 1.00 0.00 H new ATOM 78 N PHE A 6 -2.195 3.050 3.628 1.00 0.00 N ATOM 79 CA PHE A 6 -1.774 2.004 4.606 1.00 0.00 C ATOM 80 C PHE A 6 -1.608 0.644 3.913 1.00 0.00 C ATOM 81 O PHE A 6 -0.645 -0.063 4.147 1.00 0.00 O ATOM 82 CB PHE A 6 -2.907 1.944 5.634 1.00 0.00 C ATOM 83 CG PHE A 6 -2.398 1.313 6.908 1.00 0.00 C ATOM 84 CD1 PHE A 6 -2.148 -0.065 6.957 1.00 0.00 C ATOM 85 CD2 PHE A 6 -2.171 2.106 8.037 1.00 0.00 C ATOM 86 CE1 PHE A 6 -1.672 -0.648 8.136 1.00 0.00 C ATOM 87 CE2 PHE A 6 -1.695 1.523 9.217 1.00 0.00 C ATOM 88 CZ PHE A 6 -1.446 0.146 9.267 1.00 0.00 C ATOM 0 H PHE A 6 -3.197 3.238 3.604 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.813 2.240 5.063 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.282 2.947 5.837 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.742 1.366 5.238 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.323 -0.677 6.084 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.363 3.168 7.999 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.479 -1.710 8.174 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.520 2.135 10.089 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.080 -0.304 10.178 1.00 0.00 H new ATOM 98 N SER A 7 -2.543 0.268 3.072 1.00 0.00 N ATOM 99 CA SER A 7 -2.442 -1.051 2.377 1.00 0.00 C ATOM 100 C SER A 7 -1.588 -0.931 1.111 1.00 0.00 C ATOM 101 O SER A 7 -1.706 0.017 0.356 1.00 0.00 O ATOM 102 CB SER A 7 -3.881 -1.434 2.024 1.00 0.00 C ATOM 103 OG SER A 7 -3.941 -2.826 1.737 1.00 0.00 O ATOM 0 H SER A 7 -3.370 0.818 2.839 1.00 0.00 H new ATOM 0 HA SER A 7 -1.965 -1.804 3.004 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.547 -1.193 2.852 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.222 -0.859 1.163 1.00 0.00 H new ATOM 0 HG SER A 7 -3.300 -3.305 2.303 1.00 0.00 H new ATOM 109 N CYS A 8 -0.729 -1.891 0.879 1.00 0.00 N ATOM 110 CA CYS A 8 0.145 -1.852 -0.332 1.00 0.00 C ATOM 111 C CYS A 8 -0.093 -3.093 -1.204 1.00 0.00 C ATOM 112 O CYS A 8 -0.285 -2.988 -2.401 1.00 0.00 O ATOM 113 CB CYS A 8 1.573 -1.841 0.217 1.00 0.00 C ATOM 114 SG CYS A 8 2.752 -1.878 -1.155 1.00 0.00 S ATOM 0 H CYS A 8 -0.595 -2.704 1.480 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.057 -0.986 -0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.733 -0.949 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.730 -2.701 0.868 1.00 0.00 H new ATOM 119 N GLU A 9 -0.081 -4.264 -0.613 1.00 0.00 N ATOM 120 CA GLU A 9 -0.305 -5.513 -1.407 1.00 0.00 C ATOM 121 C GLU A 9 -1.793 -5.681 -1.738 1.00 0.00 C ATOM 122 O GLU A 9 -2.147 -6.068 -2.836 1.00 0.00 O ATOM 123 CB GLU A 9 0.179 -6.653 -0.505 1.00 0.00 C ATOM 124 CG GLU A 9 0.300 -7.944 -1.321 1.00 0.00 C ATOM 125 CD GLU A 9 1.425 -8.810 -0.747 1.00 0.00 C ATOM 126 OE1 GLU A 9 1.237 -9.361 0.325 1.00 0.00 O ATOM 127 OE2 GLU A 9 2.457 -8.906 -1.390 1.00 0.00 O ATOM 0 H GLU A 9 0.074 -4.408 0.385 1.00 0.00 H new ATOM 0 HA GLU A 9 0.227 -5.493 -2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.143 -6.397 -0.066 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.518 -6.797 0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.642 -8.491 -1.297 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.505 -7.708 -2.365 1.00 0.00 H new ATOM 134 N ILE A 10 -2.667 -5.394 -0.802 1.00 0.00 N ATOM 135 CA ILE A 10 -4.132 -5.540 -1.069 1.00 0.00 C ATOM 136 C ILE A 10 -4.737 -4.186 -1.464 1.00 0.00 C ATOM 137 O ILE A 10 -4.254 -3.142 -1.068 1.00 0.00 O ATOM 138 CB ILE A 10 -4.740 -6.042 0.248 1.00 0.00 C ATOM 139 CG1 ILE A 10 -4.120 -7.395 0.621 1.00 0.00 C ATOM 140 CG2 ILE A 10 -6.253 -6.212 0.086 1.00 0.00 C ATOM 141 CD1 ILE A 10 -3.570 -7.331 2.046 1.00 0.00 C ATOM 0 H ILE A 10 -2.429 -5.065 0.134 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.331 -6.228 -1.890 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.535 -5.316 1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.869 -8.183 0.544 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.321 -7.645 -0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.681 -6.568 1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.701 -5.253 -0.176 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.455 -6.935 -0.704 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.130 -8.293 2.310 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.808 -6.554 2.107 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.380 -7.100 2.738 1.00 0.00 H new ATOM 153 N GLU A 11 -5.792 -4.201 -2.240 1.00 0.00 N ATOM 154 CA GLU A 11 -6.436 -2.919 -2.664 1.00 0.00 C ATOM 155 C GLU A 11 -7.721 -2.675 -1.859 1.00 0.00 C ATOM 156 O GLU A 11 -8.762 -2.369 -2.411 1.00 0.00 O ATOM 157 CB GLU A 11 -6.753 -3.107 -4.150 1.00 0.00 C ATOM 158 CG GLU A 11 -5.472 -2.949 -4.976 1.00 0.00 C ATOM 159 CD GLU A 11 -5.805 -2.279 -6.311 1.00 0.00 C ATOM 160 OE1 GLU A 11 -5.859 -1.062 -6.343 1.00 0.00 O ATOM 161 OE2 GLU A 11 -6.002 -2.996 -7.278 1.00 0.00 O ATOM 0 H GLU A 11 -6.236 -5.046 -2.599 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.792 -2.057 -2.493 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.186 -4.093 -4.317 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.495 -2.375 -4.469 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.745 -2.350 -4.428 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.016 -3.924 -5.150 1.00 0.00 H new ATOM 168 N LYS A 12 -7.654 -2.806 -0.555 1.00 0.00 N ATOM 169 CA LYS A 12 -8.867 -2.581 0.292 1.00 0.00 C ATOM 170 C LYS A 12 -8.457 -2.103 1.691 1.00 0.00 C ATOM 171 O LYS A 12 -7.497 -2.587 2.264 1.00 0.00 O ATOM 172 CB LYS A 12 -9.556 -3.945 0.369 1.00 0.00 C ATOM 173 CG LYS A 12 -11.038 -3.755 0.702 1.00 0.00 C ATOM 174 CD LYS A 12 -11.288 -4.135 2.164 1.00 0.00 C ATOM 175 CE LYS A 12 -12.790 -4.331 2.395 1.00 0.00 C ATOM 176 NZ LYS A 12 -12.887 -5.318 3.509 1.00 0.00 N ATOM 0 H LYS A 12 -6.810 -3.059 -0.041 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.524 -1.816 -0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.451 -4.471 -0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.078 -4.562 1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.330 -2.719 0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.651 -4.372 0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.750 -5.050 2.409 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.907 -3.355 2.823 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.274 -3.391 2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.282 -4.702 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.805 -5.805 3.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.121 -6.016 3.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.803 -4.823 4.420 1.00 0.00 H new ATOM 190 N GLU A 13 -9.175 -1.156 2.244 1.00 0.00 N ATOM 191 CA GLU A 13 -8.828 -0.641 3.604 1.00 0.00 C ATOM 192 C GLU A 13 -10.076 -0.598 4.495 1.00 0.00 C ATOM 193 O GLU A 13 -10.972 0.198 4.285 1.00 0.00 O ATOM 194 CB GLU A 13 -8.289 0.773 3.366 1.00 0.00 C ATOM 195 CG GLU A 13 -6.936 0.935 4.065 1.00 0.00 C ATOM 196 CD GLU A 13 -7.158 1.171 5.561 1.00 0.00 C ATOM 197 OE1 GLU A 13 -7.254 0.195 6.289 1.00 0.00 O ATOM 198 OE2 GLU A 13 -7.230 2.324 5.954 1.00 0.00 O ATOM 0 H GLU A 13 -9.988 -0.717 1.811 1.00 0.00 H new ATOM 0 HA GLU A 13 -8.102 -1.276 4.111 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.181 0.956 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.996 1.511 3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.327 0.044 3.913 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.389 1.772 3.631 1.00 0.00 H new ATOM 205 N GLY A 14 -10.135 -1.451 5.489 1.00 0.00 N ATOM 206 CA GLY A 14 -11.316 -1.472 6.401 1.00 0.00 C ATOM 207 C GLY A 14 -12.514 -2.082 5.670 1.00 0.00 C ATOM 208 O GLY A 14 -12.663 -3.288 5.609 1.00 0.00 O ATOM 0 H GLY A 14 -9.411 -2.136 5.707 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.088 -2.052 7.295 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.553 -0.460 6.729 1.00 0.00 H new ATOM 212 N ASP A 15 -13.363 -1.257 5.106 1.00 0.00 N ATOM 213 CA ASP A 15 -14.551 -1.783 4.364 1.00 0.00 C ATOM 214 C ASP A 15 -14.787 -0.954 3.092 1.00 0.00 C ATOM 215 O ASP A 15 -15.901 -0.563 2.790 1.00 0.00 O ATOM 216 CB ASP A 15 -15.729 -1.644 5.335 1.00 0.00 C ATOM 217 CG ASP A 15 -16.819 -2.653 4.962 1.00 0.00 C ATOM 218 OD1 ASP A 15 -16.663 -3.817 5.297 1.00 0.00 O ATOM 219 OD2 ASP A 15 -17.790 -2.247 4.346 1.00 0.00 O ATOM 0 H ASP A 15 -13.284 -0.240 5.128 1.00 0.00 H new ATOM 0 HA ASP A 15 -14.416 -2.817 4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.394 -1.816 6.358 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.128 -0.630 5.297 1.00 0.00 H new ATOM 224 N LYS A 16 -13.744 -0.688 2.344 1.00 0.00 N ATOM 225 CA LYS A 16 -13.893 0.110 1.089 1.00 0.00 C ATOM 226 C LYS A 16 -12.740 -0.207 0.126 1.00 0.00 C ATOM 227 O LYS A 16 -11.611 -0.366 0.550 1.00 0.00 O ATOM 228 CB LYS A 16 -13.838 1.577 1.535 1.00 0.00 C ATOM 229 CG LYS A 16 -15.110 2.299 1.081 1.00 0.00 C ATOM 230 CD LYS A 16 -15.221 3.649 1.796 1.00 0.00 C ATOM 231 CE LYS A 16 -14.319 4.678 1.104 1.00 0.00 C ATOM 232 NZ LYS A 16 -14.736 5.997 1.660 1.00 0.00 N ATOM 0 H LYS A 16 -12.792 -0.991 2.550 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.820 -0.116 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -13.742 1.635 2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.960 2.064 1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.089 2.449 0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -15.985 1.687 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.255 3.993 1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -14.931 3.542 2.841 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.267 4.480 1.307 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.446 4.649 0.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.162 6.751 1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -15.740 6.162 1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.598 5.999 2.691 1.00 0.00 H new ATOM 246 N PRO A 17 -13.063 -0.291 -1.144 1.00 0.00 N ATOM 247 CA PRO A 17 -12.035 -0.595 -2.174 1.00 0.00 C ATOM 248 C PRO A 17 -11.134 0.625 -2.402 1.00 0.00 C ATOM 249 O PRO A 17 -11.606 1.743 -2.496 1.00 0.00 O ATOM 250 CB PRO A 17 -12.858 -0.905 -3.422 1.00 0.00 C ATOM 251 CG PRO A 17 -14.153 -0.183 -3.222 1.00 0.00 C ATOM 252 CD PRO A 17 -14.397 -0.111 -1.736 1.00 0.00 C ATOM 0 HA PRO A 17 -11.374 -1.415 -1.893 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.351 -0.563 -4.324 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.017 -1.978 -3.533 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.107 0.817 -3.653 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.968 -0.708 -3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -14.834 0.846 -1.450 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -15.087 -0.888 -1.407 1.00 0.00 H new ATOM 260 N CYS A 18 -9.843 0.421 -2.485 1.00 0.00 N ATOM 261 CA CYS A 18 -8.915 1.574 -2.701 1.00 0.00 C ATOM 262 C CYS A 18 -7.848 1.230 -3.749 1.00 0.00 C ATOM 263 O CYS A 18 -7.523 0.077 -3.967 1.00 0.00 O ATOM 264 CB CYS A 18 -8.273 1.835 -1.334 1.00 0.00 C ATOM 265 SG CYS A 18 -7.453 0.334 -0.740 1.00 0.00 S ATOM 0 H CYS A 18 -9.392 -0.491 -2.413 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.440 2.452 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.551 2.648 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.034 2.151 -0.620 1.00 0.00 H new ATOM 270 N LYS A 19 -7.302 2.232 -4.395 1.00 0.00 N ATOM 271 CA LYS A 19 -6.255 1.988 -5.436 1.00 0.00 C ATOM 272 C LYS A 19 -4.894 1.723 -4.772 1.00 0.00 C ATOM 273 O LYS A 19 -4.680 2.058 -3.624 1.00 0.00 O ATOM 274 CB LYS A 19 -6.219 3.282 -6.261 1.00 0.00 C ATOM 275 CG LYS A 19 -5.527 3.029 -7.605 1.00 0.00 C ATOM 276 CD LYS A 19 -6.298 1.965 -8.393 1.00 0.00 C ATOM 277 CE LYS A 19 -6.388 2.379 -9.865 1.00 0.00 C ATOM 278 NZ LYS A 19 -6.581 1.105 -10.615 1.00 0.00 N ATOM 0 H LYS A 19 -7.538 3.213 -4.245 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.474 1.116 -6.053 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.233 3.645 -6.428 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.689 4.059 -5.710 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.477 3.954 -8.179 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.501 2.700 -7.440 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.798 1.000 -8.306 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.298 1.844 -7.977 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.219 3.064 -10.032 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.482 2.892 -10.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.651 1.308 -11.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.772 0.475 -10.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.455 0.642 -10.293 1.00 0.00 H new ATOM 292 N LYS A 20 -3.979 1.111 -5.484 1.00 0.00 N ATOM 293 CA LYS A 20 -2.635 0.808 -4.892 1.00 0.00 C ATOM 294 C LYS A 20 -1.743 2.058 -4.896 1.00 0.00 C ATOM 295 O LYS A 20 -1.882 2.930 -5.734 1.00 0.00 O ATOM 296 CB LYS A 20 -2.039 -0.280 -5.792 1.00 0.00 C ATOM 297 CG LYS A 20 -1.247 -1.276 -4.940 1.00 0.00 C ATOM 298 CD LYS A 20 -0.439 -2.205 -5.851 1.00 0.00 C ATOM 299 CE LYS A 20 1.035 -1.786 -5.840 1.00 0.00 C ATOM 300 NZ LYS A 20 1.772 -2.948 -6.415 1.00 0.00 N ATOM 0 H LYS A 20 -4.103 0.808 -6.450 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.712 0.485 -3.854 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.834 -0.797 -6.329 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.388 0.170 -6.542 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.579 -0.741 -4.265 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.927 -1.860 -4.320 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.536 -3.237 -5.513 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.831 -2.165 -6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.194 -0.886 -6.433 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.375 -1.565 -4.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.790 -2.736 -6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.608 -3.789 -5.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.433 -3.131 -7.381 1.00 0.00 H new ATOM 314 N LYS A 21 -0.825 2.143 -3.961 1.00 0.00 N ATOM 315 CA LYS A 21 0.087 3.328 -3.895 1.00 0.00 C ATOM 316 C LYS A 21 1.480 2.955 -4.416 1.00 0.00 C ATOM 317 O LYS A 21 2.004 1.899 -4.112 1.00 0.00 O ATOM 318 CB LYS A 21 0.153 3.702 -2.410 1.00 0.00 C ATOM 319 CG LYS A 21 1.084 4.906 -2.219 1.00 0.00 C ATOM 320 CD LYS A 21 1.081 5.328 -0.748 1.00 0.00 C ATOM 321 CE LYS A 21 2.184 6.365 -0.506 1.00 0.00 C ATOM 322 NZ LYS A 21 1.631 7.287 0.527 1.00 0.00 N ATOM 0 H LYS A 21 -0.669 1.440 -3.239 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.271 4.156 -4.507 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.845 3.940 -2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.515 2.855 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.096 4.649 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.757 5.735 -2.846 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.110 5.746 -0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.239 4.459 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.102 5.890 -0.160 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.429 6.901 -1.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.331 8.025 0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.762 7.730 0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.414 6.750 1.391 1.00 0.00 H new ATOM 336 N LYS A 22 2.085 3.820 -5.193 1.00 0.00 N ATOM 337 CA LYS A 22 3.448 3.528 -5.732 1.00 0.00 C ATOM 338 C LYS A 22 4.518 4.065 -4.770 1.00 0.00 C ATOM 339 O LYS A 22 4.658 5.261 -4.589 1.00 0.00 O ATOM 340 CB LYS A 22 3.508 4.257 -7.080 1.00 0.00 C ATOM 341 CG LYS A 22 4.287 3.409 -8.090 1.00 0.00 C ATOM 342 CD LYS A 22 5.740 3.887 -8.147 1.00 0.00 C ATOM 343 CE LYS A 22 5.930 4.819 -9.350 1.00 0.00 C ATOM 344 NZ LYS A 22 6.449 6.096 -8.779 1.00 0.00 N ATOM 0 H LYS A 22 1.692 4.717 -5.477 1.00 0.00 H new ATOM 0 HA LYS A 22 3.632 2.460 -5.845 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.499 4.444 -7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.988 5.228 -6.958 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.250 2.358 -7.803 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.829 3.487 -9.076 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.998 4.409 -7.226 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.411 3.032 -8.227 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.631 4.396 -10.069 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.989 4.977 -9.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.603 6.782 -9.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.758 6.481 -8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.349 5.917 -8.289 1.00 0.00 H new ATOM 358 N CYS A 23 5.267 3.186 -4.147 1.00 0.00 N ATOM 359 CA CYS A 23 6.326 3.636 -3.186 1.00 0.00 C ATOM 360 C CYS A 23 7.585 4.094 -3.937 1.00 0.00 C ATOM 361 O CYS A 23 7.666 4.004 -5.148 1.00 0.00 O ATOM 362 CB CYS A 23 6.633 2.407 -2.320 1.00 0.00 C ATOM 363 SG CYS A 23 6.032 2.683 -0.633 1.00 0.00 S ATOM 0 H CYS A 23 5.191 2.175 -4.262 1.00 0.00 H new ATOM 0 HA CYS A 23 5.995 4.485 -2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.158 1.523 -2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.706 2.218 -2.308 1.00 0.00 H new ATOM 368 N LYS A 24 8.564 4.588 -3.219 1.00 0.00 N ATOM 369 CA LYS A 24 9.825 5.061 -3.874 1.00 0.00 C ATOM 370 C LYS A 24 10.772 3.882 -4.143 1.00 0.00 C ATOM 371 O LYS A 24 10.549 2.777 -3.683 1.00 0.00 O ATOM 372 CB LYS A 24 10.453 6.034 -2.870 1.00 0.00 C ATOM 373 CG LYS A 24 10.230 7.475 -3.336 1.00 0.00 C ATOM 374 CD LYS A 24 10.896 8.441 -2.351 1.00 0.00 C ATOM 375 CE LYS A 24 12.413 8.435 -2.569 1.00 0.00 C ATOM 376 NZ LYS A 24 12.876 9.784 -2.134 1.00 0.00 N ATOM 0 H LYS A 24 8.544 4.685 -2.204 1.00 0.00 H new ATOM 0 HA LYS A 24 9.631 5.532 -4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.012 5.889 -1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.520 5.834 -2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.645 7.614 -4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.163 7.686 -3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.503 9.448 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.665 8.148 -1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.891 7.648 -1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.660 8.252 -3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.907 9.853 -2.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.410 10.514 -2.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.635 9.928 -1.133 1.00 0.00 H new ATOM 390 N GLY A 25 11.828 4.116 -4.886 1.00 0.00 N ATOM 391 CA GLY A 25 12.801 3.021 -5.196 1.00 0.00 C ATOM 392 C GLY A 25 13.461 2.514 -3.908 1.00 0.00 C ATOM 393 O GLY A 25 13.783 1.347 -3.789 1.00 0.00 O ATOM 0 H GLY A 25 12.058 5.023 -5.293 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.288 2.200 -5.697 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.564 3.387 -5.884 1.00 0.00 H new ATOM 397 N GLY A 26 13.665 3.378 -2.941 1.00 0.00 N ATOM 398 CA GLY A 26 14.305 2.939 -1.663 1.00 0.00 C ATOM 399 C GLY A 26 13.241 2.445 -0.669 1.00 0.00 C ATOM 400 O GLY A 26 13.495 2.359 0.517 1.00 0.00 O ATOM 0 H GLY A 26 13.416 4.366 -2.983 1.00 0.00 H new ATOM 0 HA2 GLY A 26 15.022 2.142 -1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.863 3.767 -1.226 1.00 0.00 H new ATOM 404 N TRP A 27 12.057 2.116 -1.138 1.00 0.00 N ATOM 405 CA TRP A 27 10.986 1.626 -0.216 1.00 0.00 C ATOM 406 C TRP A 27 10.527 0.230 -0.644 1.00 0.00 C ATOM 407 O TRP A 27 10.246 -0.008 -1.804 1.00 0.00 O ATOM 408 CB TRP A 27 9.840 2.631 -0.362 1.00 0.00 C ATOM 409 CG TRP A 27 10.166 3.877 0.396 1.00 0.00 C ATOM 410 CD1 TRP A 27 11.054 4.817 0.000 1.00 0.00 C ATOM 411 CD2 TRP A 27 9.626 4.334 1.668 1.00 0.00 C ATOM 412 NE1 TRP A 27 11.089 5.825 0.944 1.00 0.00 N ATOM 413 CE2 TRP A 27 10.227 5.573 1.993 1.00 0.00 C ATOM 414 CE3 TRP A 27 8.681 3.799 2.563 1.00 0.00 C ATOM 415 CZ2 TRP A 27 9.901 6.258 3.163 1.00 0.00 C ATOM 416 CZ3 TRP A 27 8.353 4.487 3.742 1.00 0.00 C ATOM 417 CH2 TRP A 27 8.961 5.714 4.041 1.00 0.00 C ATOM 0 H TRP A 27 11.789 2.167 -2.121 1.00 0.00 H new ATOM 0 HA TRP A 27 11.332 1.551 0.815 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.680 2.865 -1.415 1.00 0.00 H new ATOM 0 HB3 TRP A 27 8.913 2.197 0.013 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.640 4.785 -0.906 1.00 0.00 H new ATOM 0 HE1 TRP A 27 11.679 6.654 0.875 1.00 0.00 H new ATOM 0 HE3 TRP A 27 8.206 2.855 2.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 10.372 7.203 3.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 7.627 4.068 4.423 1.00 0.00 H new ATOM 0 HH2 TRP A 27 8.703 6.238 4.949 1.00 0.00 H new ATOM 428 N LYS A 28 10.444 -0.692 0.282 1.00 0.00 N ATOM 429 CA LYS A 28 9.998 -2.071 -0.073 1.00 0.00 C ATOM 430 C LYS A 28 8.587 -2.326 0.463 1.00 0.00 C ATOM 431 O LYS A 28 8.290 -2.063 1.615 1.00 0.00 O ATOM 432 CB LYS A 28 11.010 -3.015 0.586 1.00 0.00 C ATOM 433 CG LYS A 28 11.788 -3.760 -0.503 1.00 0.00 C ATOM 434 CD LYS A 28 12.352 -5.066 0.061 1.00 0.00 C ATOM 435 CE LYS A 28 13.453 -5.589 -0.869 1.00 0.00 C ATOM 436 NZ LYS A 28 12.788 -6.618 -1.719 1.00 0.00 N ATOM 0 H LYS A 28 10.666 -0.548 1.267 1.00 0.00 H new ATOM 0 HA LYS A 28 9.958 -2.221 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.696 -2.449 1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.495 -3.726 1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.134 -3.971 -1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.599 -3.134 -0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.754 -4.900 1.061 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.558 -5.807 0.156 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.870 -4.786 -1.476 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.277 -6.020 -0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.481 -7.021 -2.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.407 -7.374 -1.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.012 -6.178 -2.254 1.00 0.00 H new ATOM 450 N CYS A 29 7.717 -2.835 -0.371 1.00 0.00 N ATOM 451 CA CYS A 29 6.316 -3.115 0.068 1.00 0.00 C ATOM 452 C CYS A 29 6.249 -4.471 0.783 1.00 0.00 C ATOM 453 O CYS A 29 6.480 -5.509 0.190 1.00 0.00 O ATOM 454 CB CYS A 29 5.499 -3.132 -1.227 1.00 0.00 C ATOM 455 SG CYS A 29 3.786 -3.588 -0.866 1.00 0.00 S ATOM 0 H CYS A 29 7.918 -3.070 -1.343 1.00 0.00 H new ATOM 0 HA CYS A 29 5.939 -2.374 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.531 -2.151 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.933 -3.841 -1.932 1.00 0.00 H new ATOM 460 N LYS A 30 5.939 -4.464 2.056 1.00 0.00 N ATOM 461 CA LYS A 30 5.859 -5.744 2.827 1.00 0.00 C ATOM 462 C LYS A 30 4.483 -6.402 2.629 1.00 0.00 C ATOM 463 O LYS A 30 3.832 -6.199 1.620 1.00 0.00 O ATOM 464 CB LYS A 30 6.064 -5.330 4.288 1.00 0.00 C ATOM 465 CG LYS A 30 6.971 -6.343 4.987 1.00 0.00 C ATOM 466 CD LYS A 30 6.905 -6.129 6.499 1.00 0.00 C ATOM 467 CE LYS A 30 7.997 -6.959 7.178 1.00 0.00 C ATOM 468 NZ LYS A 30 7.630 -6.981 8.621 1.00 0.00 N ATOM 0 H LYS A 30 5.737 -3.623 2.597 1.00 0.00 H new ATOM 0 HA LYS A 30 6.600 -6.475 2.503 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.508 -4.336 4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.103 -5.274 4.799 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.660 -7.358 4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.997 -6.230 4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.037 -5.073 6.734 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.924 -6.420 6.876 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.038 -7.968 6.767 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.981 -6.514 7.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.335 -7.533 9.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.606 -6.008 8.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.693 -7.417 8.734 1.00 0.00 H new ATOM 482 N PHE A 31 4.033 -7.185 3.584 1.00 0.00 N ATOM 483 CA PHE A 31 2.698 -7.847 3.447 1.00 0.00 C ATOM 484 C PHE A 31 1.600 -6.781 3.350 1.00 0.00 C ATOM 485 O PHE A 31 0.721 -6.857 2.513 1.00 0.00 O ATOM 486 CB PHE A 31 2.519 -8.692 4.717 1.00 0.00 C ATOM 487 CG PHE A 31 3.655 -9.687 4.848 1.00 0.00 C ATOM 488 CD1 PHE A 31 4.023 -10.486 3.756 1.00 0.00 C ATOM 489 CD2 PHE A 31 4.338 -9.810 6.064 1.00 0.00 C ATOM 490 CE1 PHE A 31 5.072 -11.405 3.882 1.00 0.00 C ATOM 491 CE2 PHE A 31 5.387 -10.729 6.189 1.00 0.00 C ATOM 492 CZ PHE A 31 5.753 -11.527 5.099 1.00 0.00 C ATOM 0 H PHE A 31 4.532 -7.392 4.449 1.00 0.00 H new ATOM 0 HA PHE A 31 2.636 -8.463 2.550 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.491 -8.044 5.593 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.566 -9.220 4.680 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.497 -10.393 2.817 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.056 -9.196 6.906 1.00 0.00 H new ATOM 0 HE1 PHE A 31 5.356 -12.020 3.040 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.914 -10.822 7.127 1.00 0.00 H new ATOM 0 HZ PHE A 31 6.561 -12.237 5.197 1.00 0.00 H new ATOM 502 N ASN A 32 1.657 -5.782 4.198 1.00 0.00 N ATOM 503 CA ASN A 32 0.633 -4.693 4.163 1.00 0.00 C ATOM 504 C ASN A 32 1.232 -3.383 4.701 1.00 0.00 C ATOM 505 O ASN A 32 0.550 -2.590 5.323 1.00 0.00 O ATOM 506 CB ASN A 32 -0.500 -5.182 5.073 1.00 0.00 C ATOM 507 CG ASN A 32 -1.858 -4.901 4.418 1.00 0.00 C ATOM 508 OD1 ASN A 32 -1.963 -4.083 3.524 1.00 0.00 O ATOM 509 ND2 ASN A 32 -2.913 -5.549 4.830 1.00 0.00 N ATOM 0 H ASN A 32 2.373 -5.675 4.916 1.00 0.00 H new ATOM 0 HA ASN A 32 0.282 -4.489 3.151 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.392 -6.250 5.260 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -0.443 -4.681 6.040 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.821 -5.369 4.403 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.829 -6.236 5.579 1.00 0.00 H new ATOM 516 N MET A 33 2.506 -3.155 4.473 1.00 0.00 N ATOM 517 CA MET A 33 3.151 -1.904 4.979 1.00 0.00 C ATOM 518 C MET A 33 4.378 -1.553 4.126 1.00 0.00 C ATOM 519 O MET A 33 5.265 -2.364 3.940 1.00 0.00 O ATOM 520 CB MET A 33 3.572 -2.236 6.416 1.00 0.00 C ATOM 521 CG MET A 33 2.958 -1.224 7.388 1.00 0.00 C ATOM 522 SD MET A 33 2.424 -2.080 8.894 1.00 0.00 S ATOM 523 CE MET A 33 4.071 -2.465 9.544 1.00 0.00 C ATOM 0 H MET A 33 3.124 -3.782 3.959 1.00 0.00 H new ATOM 0 HA MET A 33 2.481 -1.045 4.934 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.248 -3.244 6.675 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.659 -2.219 6.499 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.687 -0.452 7.635 1.00 0.00 H new ATOM 0 HG3 MET A 33 2.110 -0.724 6.921 1.00 0.00 H new ATOM 0 HE1 MET A 33 3.983 -2.824 10.569 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.534 -3.236 8.928 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.688 -1.567 9.526 1.00 0.00 H new ATOM 533 N CYS A 34 4.439 -0.347 3.611 1.00 0.00 N ATOM 534 CA CYS A 34 5.616 0.055 2.776 1.00 0.00 C ATOM 535 C CYS A 34 6.682 0.715 3.654 1.00 0.00 C ATOM 536 O CYS A 34 6.489 1.798 4.175 1.00 0.00 O ATOM 537 CB CYS A 34 5.073 1.049 1.742 1.00 0.00 C ATOM 538 SG CYS A 34 5.964 0.833 0.179 1.00 0.00 S ATOM 0 H CYS A 34 3.727 0.374 3.732 1.00 0.00 H new ATOM 0 HA CYS A 34 6.085 -0.802 2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.006 0.888 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.193 2.070 2.104 1.00 0.00 H new ATOM 543 N VAL A 35 7.805 0.062 3.824 1.00 0.00 N ATOM 544 CA VAL A 35 8.895 0.636 4.672 1.00 0.00 C ATOM 545 C VAL A 35 10.207 0.683 3.883 1.00 0.00 C ATOM 546 O VAL A 35 10.462 -0.158 3.041 1.00 0.00 O ATOM 547 CB VAL A 35 9.021 -0.325 5.864 1.00 0.00 C ATOM 548 CG1 VAL A 35 10.085 0.192 6.839 1.00 0.00 C ATOM 549 CG2 VAL A 35 7.675 -0.427 6.591 1.00 0.00 C ATOM 0 H VAL A 35 8.014 -0.847 3.411 1.00 0.00 H new ATOM 0 HA VAL A 35 8.677 1.655 4.991 1.00 0.00 H new ATOM 0 HB VAL A 35 9.313 -1.309 5.497 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.170 -0.494 7.682 1.00 0.00 H new ATOM 0 HG12 VAL A 35 11.045 0.259 6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.798 1.179 7.201 1.00 0.00 H new ATOM 0 HG21 VAL A 35 7.769 -1.109 7.436 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.381 0.559 6.952 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.918 -0.803 5.903 1.00 0.00 H new ATOM 559 N LYS A 36 11.042 1.656 4.157 1.00 0.00 N ATOM 560 CA LYS A 36 12.350 1.762 3.434 1.00 0.00 C ATOM 561 C LYS A 36 13.142 0.457 3.573 1.00 0.00 C ATOM 562 O LYS A 36 13.112 -0.191 4.604 1.00 0.00 O ATOM 563 CB LYS A 36 13.100 2.903 4.125 1.00 0.00 C ATOM 564 CG LYS A 36 12.678 4.242 3.520 1.00 0.00 C ATOM 565 CD LYS A 36 13.447 5.373 4.206 1.00 0.00 C ATOM 566 CE LYS A 36 14.754 5.638 3.451 1.00 0.00 C ATOM 567 NZ LYS A 36 15.836 5.353 4.436 1.00 0.00 N ATOM 0 H LYS A 36 10.874 2.384 4.852 1.00 0.00 H new ATOM 0 HA LYS A 36 12.211 1.946 2.369 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.889 2.894 5.194 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.175 2.765 4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.878 4.249 2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.605 4.388 3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.839 6.277 4.230 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.661 5.106 5.241 1.00 0.00 H new ATOM 0 HE2 LYS A 36 14.840 4.996 2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.804 6.668 3.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 16.762 5.513 3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 15.733 5.984 5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 15.769 4.364 4.749 1.00 0.00 H new ATOM 581 N VAL A 37 13.853 0.068 2.545 1.00 0.00 N ATOM 582 CA VAL A 37 14.654 -1.195 2.623 1.00 0.00 C ATOM 583 C VAL A 37 15.836 -1.027 3.593 1.00 0.00 C ATOM 584 O VAL A 37 16.248 -2.021 4.168 1.00 0.00 O ATOM 585 CB VAL A 37 15.146 -1.461 1.190 1.00 0.00 C ATOM 586 CG1 VAL A 37 16.107 -0.354 0.739 1.00 0.00 C ATOM 587 CG2 VAL A 37 15.873 -2.809 1.143 1.00 0.00 C ATOM 588 OXT VAL A 37 16.305 0.091 3.750 1.00 0.00 O ATOM 0 H VAL A 37 13.915 0.567 1.658 1.00 0.00 H new ATOM 0 HA VAL A 37 14.062 -2.029 3.001 1.00 0.00 H new ATOM 0 HB VAL A 37 14.285 -1.477 0.521 1.00 0.00 H new ATOM 0 HG11 VAL A 37 16.446 -0.558 -0.277 1.00 0.00 H new ATOM 0 HG12 VAL A 37 15.593 0.607 0.764 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.967 -0.323 1.409 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.222 -2.999 0.128 1.00 0.00 H new ATOM 0 HG22 VAL A 37 16.726 -2.786 1.822 1.00 0.00 H new ATOM 0 HG23 VAL A 37 15.189 -3.602 1.446 1.00 0.00 H new TER 598 VAL A 37