USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 : X 1 ALA N :NH3+ -114:sc= 0.0448 (180deg=0) USER MOD Single : X 2 THR OG1 : rot 180:sc= 0 USER MOD Single : X 7 SER OG : rot 180:sc= 0 USER MOD Single : X 13 SER OG : rot -160:sc= 0.00107 USER MOD Single : X 14 SER OG : rot 180:sc= 0 USER MOD Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 31 ASN : amide:sc= -4.56! C(o=-4.6!,f=-16!) USER MOD Single : X 32 SER OG : rot 180:sc= 0.015 USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 40 ASN : amide:sc= -0.0112 K(o=-0.011,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 4.657 7.761 0.589 1.00 0.00 N ATOM 2 CA ALA X 1 4.893 6.629 1.511 1.00 0.00 C ATOM 3 C ALA X 1 3.698 5.688 1.521 1.00 0.00 C ATOM 4 O ALA X 1 2.568 6.110 1.260 1.00 0.00 O ATOM 5 CB ALA X 1 5.175 7.141 2.916 1.00 0.00 C ATOM 0 H1 ALA X 1 5.324 7.706 -0.207 1.00 0.00 H new ATOM 0 H2 ALA X 1 3.683 7.717 0.227 1.00 0.00 H new ATOM 0 H3 ALA X 1 4.797 8.658 1.097 1.00 0.00 H new ATOM 0 HA ALA X 1 5.764 6.075 1.160 1.00 0.00 H new ATOM 0 HB1 ALA X 1 5.347 6.296 3.583 1.00 0.00 H new ATOM 0 HB2 ALA X 1 6.060 7.777 2.901 1.00 0.00 H new ATOM 0 HB3 ALA X 1 4.321 7.717 3.272 1.00 0.00 H new ATOM 13 N THR X 2 3.953 4.414 1.808 1.00 0.00 N ATOM 14 CA THR X 2 2.904 3.405 1.852 1.00 0.00 C ATOM 15 C THR X 2 2.249 3.256 0.471 1.00 0.00 C ATOM 16 O THR X 2 2.946 3.072 -0.528 1.00 0.00 O ATOM 17 CB THR X 2 1.853 3.754 2.937 1.00 0.00 C ATOM 18 OG1 THR X 2 2.517 4.251 4.106 1.00 0.00 O ATOM 19 CG2 THR X 2 1.019 2.537 3.320 1.00 0.00 C ATOM 0 H THR X 2 4.886 4.056 2.015 1.00 0.00 H new ATOM 0 HA THR X 2 3.352 2.448 2.120 1.00 0.00 H new ATOM 0 HB THR X 2 1.187 4.513 2.526 1.00 0.00 H new ATOM 0 HG1 THR X 2 1.852 4.473 4.791 1.00 0.00 H new ATOM 0 HG21 THR X 2 0.293 2.819 4.083 1.00 0.00 H new ATOM 0 HG22 THR X 2 0.495 2.164 2.440 1.00 0.00 H new ATOM 0 HG23 THR X 2 1.672 1.757 3.711 1.00 0.00 H new ATOM 27 N CYS X 3 0.929 3.341 0.402 1.00 0.00 N ATOM 28 CA CYS X 3 0.227 3.218 -0.862 1.00 0.00 C ATOM 29 C CYS X 3 -0.402 4.544 -1.259 1.00 0.00 C ATOM 30 O CYS X 3 -1.390 4.580 -1.990 1.00 0.00 O ATOM 31 CB CYS X 3 -0.851 2.143 -0.771 1.00 0.00 C ATOM 32 SG CYS X 3 -0.212 0.455 -0.510 1.00 0.00 S ATOM 0 H CYS X 3 0.324 3.495 1.209 1.00 0.00 H new ATOM 0 HA CYS X 3 0.952 2.931 -1.624 1.00 0.00 H new ATOM 0 HB2 CYS X 3 -1.528 2.393 0.046 1.00 0.00 H new ATOM 0 HB3 CYS X 3 -1.440 2.158 -1.688 1.00 0.00 H new ATOM 37 N ASP X 4 0.180 5.634 -0.782 1.00 0.00 N ATOM 38 CA ASP X 4 -0.319 6.961 -1.103 1.00 0.00 C ATOM 39 C ASP X 4 0.127 7.347 -2.504 1.00 0.00 C ATOM 40 O ASP X 4 1.300 7.203 -2.850 1.00 0.00 O ATOM 41 CB ASP X 4 0.173 7.982 -0.079 1.00 0.00 C ATOM 42 CG ASP X 4 -0.197 9.404 -0.441 1.00 0.00 C ATOM 43 OD1 ASP X 4 -1.400 9.691 -0.613 1.00 0.00 O ATOM 44 OD2 ASP X 4 0.716 10.249 -0.535 1.00 0.00 O ATOM 0 H ASP X 4 0.997 5.625 -0.172 1.00 0.00 H new ATOM 0 HA ASP X 4 -1.408 6.950 -1.068 1.00 0.00 H new ATOM 0 HB2 ASP X 4 -0.246 7.740 0.898 1.00 0.00 H new ATOM 0 HB3 ASP X 4 1.257 7.906 0.011 1.00 0.00 H new ATOM 49 N LEU X 5 -0.809 7.809 -3.312 1.00 0.00 N ATOM 50 CA LEU X 5 -0.509 8.190 -4.682 1.00 0.00 C ATOM 51 C LEU X 5 -0.938 9.622 -4.956 1.00 0.00 C ATOM 52 O LEU X 5 -0.270 10.345 -5.700 1.00 0.00 O ATOM 53 CB LEU X 5 -1.201 7.242 -5.665 1.00 0.00 C ATOM 54 CG LEU X 5 -0.761 5.779 -5.576 1.00 0.00 C ATOM 55 CD1 LEU X 5 -1.539 4.926 -6.565 1.00 0.00 C ATOM 56 CD2 LEU X 5 0.734 5.656 -5.829 1.00 0.00 C ATOM 0 H LEU X 5 -1.786 7.930 -3.044 1.00 0.00 H new ATOM 0 HA LEU X 5 0.570 8.120 -4.820 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -2.277 7.292 -5.498 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -1.019 7.599 -6.679 1.00 0.00 H new ATOM 0 HG LEU X 5 -0.972 5.418 -4.569 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -1.212 3.889 -6.487 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -2.604 4.989 -6.341 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -1.360 5.288 -7.577 1.00 0.00 H new ATOM 0 HD21 LEU X 5 1.029 4.609 -5.762 1.00 0.00 H new ATOM 0 HD22 LEU X 5 0.967 6.036 -6.824 1.00 0.00 H new ATOM 0 HD23 LEU X 5 1.278 6.235 -5.083 1.00 0.00 H new ATOM 68 N ALA X 6 -2.060 10.018 -4.356 1.00 0.00 N ATOM 69 CA ALA X 6 -2.607 11.360 -4.530 1.00 0.00 C ATOM 70 C ALA X 6 -3.040 11.577 -5.981 1.00 0.00 C ATOM 71 O ALA X 6 -3.898 10.851 -6.484 1.00 0.00 O ATOM 72 CB ALA X 6 -1.608 12.414 -4.070 1.00 0.00 C ATOM 0 H ALA X 6 -2.611 9.421 -3.740 1.00 0.00 H new ATOM 0 HA ALA X 6 -3.494 11.462 -3.904 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -2.037 13.407 -4.209 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -1.378 12.262 -3.015 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -0.693 12.329 -4.656 1.00 0.00 H new ATOM 78 N SER X 7 -2.457 12.561 -6.656 1.00 0.00 N ATOM 79 CA SER X 7 -2.803 12.835 -8.039 1.00 0.00 C ATOM 80 C SER X 7 -2.292 11.715 -8.941 1.00 0.00 C ATOM 81 O SER X 7 -3.034 11.178 -9.767 1.00 0.00 O ATOM 82 CB SER X 7 -2.216 14.179 -8.479 1.00 0.00 C ATOM 83 OG SER X 7 -2.666 14.541 -9.774 1.00 0.00 O ATOM 0 H SER X 7 -1.745 13.179 -6.266 1.00 0.00 H new ATOM 0 HA SER X 7 -3.889 12.886 -8.123 1.00 0.00 H new ATOM 0 HB2 SER X 7 -2.498 14.952 -7.765 1.00 0.00 H new ATOM 0 HB3 SER X 7 -1.128 14.122 -8.473 1.00 0.00 H new ATOM 0 HG SER X 7 -2.276 15.404 -10.027 1.00 0.00 H new ATOM 89 N GLY X 8 -1.028 11.359 -8.771 1.00 0.00 N ATOM 90 CA GLY X 8 -0.448 10.304 -9.571 1.00 0.00 C ATOM 91 C GLY X 8 1.013 10.552 -9.871 1.00 0.00 C ATOM 92 O GLY X 8 1.435 11.699 -10.028 1.00 0.00 O ATOM 0 H GLY X 8 -0.394 11.782 -8.093 1.00 0.00 H new ATOM 0 HA2 GLY X 8 -0.553 9.354 -9.048 1.00 0.00 H new ATOM 0 HA3 GLY X 8 -0.999 10.215 -10.507 1.00 0.00 H new ATOM 96 N PHE X 9 1.782 9.476 -9.953 1.00 0.00 N ATOM 97 CA PHE X 9 3.210 9.560 -10.241 1.00 0.00 C ATOM 98 C PHE X 9 3.769 8.182 -10.570 1.00 0.00 C ATOM 99 O PHE X 9 4.748 8.051 -11.304 1.00 0.00 O ATOM 100 CB PHE X 9 3.973 10.190 -9.061 1.00 0.00 C ATOM 101 CG PHE X 9 3.863 9.435 -7.759 1.00 0.00 C ATOM 102 CD1 PHE X 9 4.648 8.318 -7.513 1.00 0.00 C ATOM 103 CD2 PHE X 9 2.983 9.855 -6.775 1.00 0.00 C ATOM 104 CE1 PHE X 9 4.554 7.635 -6.318 1.00 0.00 C ATOM 105 CE2 PHE X 9 2.886 9.176 -5.575 1.00 0.00 C ATOM 106 CZ PHE X 9 3.672 8.065 -5.348 1.00 0.00 C ATOM 0 H PHE X 9 1.438 8.525 -9.823 1.00 0.00 H new ATOM 0 HA PHE X 9 3.345 10.203 -11.110 1.00 0.00 H new ATOM 0 HB2 PHE X 9 5.026 10.271 -9.330 1.00 0.00 H new ATOM 0 HB3 PHE X 9 3.604 11.204 -8.909 1.00 0.00 H new ATOM 0 HD1 PHE X 9 5.342 7.978 -8.267 1.00 0.00 H new ATOM 0 HD2 PHE X 9 2.365 10.724 -6.948 1.00 0.00 H new ATOM 0 HE1 PHE X 9 5.170 6.765 -6.142 1.00 0.00 H new ATOM 0 HE2 PHE X 9 2.196 9.515 -4.816 1.00 0.00 H new ATOM 0 HZ PHE X 9 3.597 7.532 -4.412 1.00 0.00 H new ATOM 116 N GLY X 10 3.144 7.163 -10.009 1.00 0.00 N ATOM 117 CA GLY X 10 3.574 5.801 -10.227 1.00 0.00 C ATOM 118 C GLY X 10 3.027 4.880 -9.161 1.00 0.00 C ATOM 119 O GLY X 10 1.833 4.910 -8.865 1.00 0.00 O ATOM 0 H GLY X 10 2.334 7.258 -9.397 1.00 0.00 H new ATOM 0 HA2 GLY X 10 3.241 5.464 -11.209 1.00 0.00 H new ATOM 0 HA3 GLY X 10 4.663 5.756 -10.227 1.00 0.00 H new ATOM 123 N VAL X 11 3.894 4.079 -8.570 1.00 0.00 N ATOM 124 CA VAL X 11 3.490 3.163 -7.517 1.00 0.00 C ATOM 125 C VAL X 11 4.156 3.560 -6.201 1.00 0.00 C ATOM 126 O VAL X 11 5.270 4.089 -6.201 1.00 0.00 O ATOM 127 CB VAL X 11 3.831 1.696 -7.878 1.00 0.00 C ATOM 128 CG1 VAL X 11 5.332 1.494 -7.987 1.00 0.00 C ATOM 129 CG2 VAL X 11 3.224 0.730 -6.872 1.00 0.00 C ATOM 0 H VAL X 11 4.887 4.044 -8.802 1.00 0.00 H new ATOM 0 HA VAL X 11 2.408 3.229 -7.406 1.00 0.00 H new ATOM 0 HB VAL X 11 3.393 1.484 -8.853 1.00 0.00 H new ATOM 0 HG11 VAL X 11 5.542 0.455 -8.241 1.00 0.00 H new ATOM 0 HG12 VAL X 11 5.731 2.146 -8.764 1.00 0.00 H new ATOM 0 HG13 VAL X 11 5.802 1.736 -7.034 1.00 0.00 H new ATOM 0 HG21 VAL X 11 3.479 -0.293 -7.150 1.00 0.00 H new ATOM 0 HG22 VAL X 11 3.617 0.945 -5.878 1.00 0.00 H new ATOM 0 HG23 VAL X 11 2.140 0.845 -6.866 1.00 0.00 H new ATOM 139 N GLY X 12 3.464 3.329 -5.088 1.00 0.00 N ATOM 140 CA GLY X 12 4.000 3.684 -3.786 1.00 0.00 C ATOM 141 C GLY X 12 5.114 2.760 -3.324 1.00 0.00 C ATOM 142 O GLY X 12 5.894 2.252 -4.130 1.00 0.00 O ATOM 0 H GLY X 12 2.539 2.901 -5.066 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.376 4.706 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY X 12 3.195 3.666 -3.052 1.00 0.00 H new ATOM 146 N SER X 13 5.193 2.546 -2.021 1.00 0.00 N ATOM 147 CA SER X 13 6.218 1.691 -1.439 1.00 0.00 C ATOM 148 C SER X 13 5.909 0.212 -1.682 1.00 0.00 C ATOM 149 O SER X 13 6.816 -0.586 -1.929 1.00 0.00 O ATOM 150 CB SER X 13 6.327 1.974 0.057 1.00 0.00 C ATOM 151 OG SER X 13 6.392 3.370 0.299 1.00 0.00 O ATOM 0 H SER X 13 4.554 2.956 -1.340 1.00 0.00 H new ATOM 0 HA SER X 13 7.171 1.912 -1.920 1.00 0.00 H new ATOM 0 HB2 SER X 13 5.468 1.549 0.576 1.00 0.00 H new ATOM 0 HB3 SER X 13 7.215 1.488 0.460 1.00 0.00 H new ATOM 0 HG SER X 13 6.772 3.531 1.188 1.00 0.00 H new ATOM 157 N SER X 14 4.620 -0.134 -1.598 1.00 0.00 N ATOM 158 CA SER X 14 4.138 -1.508 -1.798 1.00 0.00 C ATOM 159 C SER X 14 4.636 -2.452 -0.701 1.00 0.00 C ATOM 160 O SER X 14 4.449 -3.667 -0.782 1.00 0.00 O ATOM 161 CB SER X 14 4.554 -2.039 -3.173 1.00 0.00 C ATOM 162 OG SER X 14 4.126 -1.168 -4.208 1.00 0.00 O ATOM 0 H SER X 14 3.877 0.533 -1.389 1.00 0.00 H new ATOM 0 HA SER X 14 3.050 -1.474 -1.745 1.00 0.00 H new ATOM 0 HB2 SER X 14 5.638 -2.149 -3.211 1.00 0.00 H new ATOM 0 HB3 SER X 14 4.127 -3.030 -3.328 1.00 0.00 H new ATOM 0 HG SER X 14 4.405 -1.529 -5.075 1.00 0.00 H new ATOM 168 N LEU X 15 5.251 -1.886 0.331 1.00 0.00 N ATOM 169 CA LEU X 15 5.762 -2.671 1.447 1.00 0.00 C ATOM 170 C LEU X 15 4.617 -3.343 2.187 1.00 0.00 C ATOM 171 O LEU X 15 4.731 -4.484 2.624 1.00 0.00 O ATOM 172 CB LEU X 15 6.554 -1.780 2.404 1.00 0.00 C ATOM 173 CG LEU X 15 7.838 -1.183 1.826 1.00 0.00 C ATOM 174 CD1 LEU X 15 8.475 -0.228 2.824 1.00 0.00 C ATOM 175 CD2 LEU X 15 8.813 -2.288 1.448 1.00 0.00 C ATOM 0 H LEU X 15 5.408 -0.882 0.417 1.00 0.00 H new ATOM 0 HA LEU X 15 6.426 -3.441 1.054 1.00 0.00 H new ATOM 0 HB2 LEU X 15 5.910 -0.965 2.733 1.00 0.00 H new ATOM 0 HB3 LEU X 15 6.809 -2.362 3.289 1.00 0.00 H new ATOM 0 HG LEU X 15 7.586 -0.623 0.926 1.00 0.00 H new ATOM 0 HD11 LEU X 15 9.388 0.188 2.398 1.00 0.00 H new ATOM 0 HD12 LEU X 15 7.779 0.580 3.050 1.00 0.00 H new ATOM 0 HD13 LEU X 15 8.716 -0.767 3.740 1.00 0.00 H new ATOM 0 HD21 LEU X 15 9.722 -1.847 1.038 1.00 0.00 H new ATOM 0 HD22 LEU X 15 9.061 -2.873 2.334 1.00 0.00 H new ATOM 0 HD23 LEU X 15 8.356 -2.937 0.701 1.00 0.00 H new ATOM 187 N CYS X 16 3.515 -2.621 2.310 1.00 0.00 N ATOM 188 CA CYS X 16 2.325 -3.116 2.988 1.00 0.00 C ATOM 189 C CYS X 16 1.798 -4.387 2.325 1.00 0.00 C ATOM 190 O CYS X 16 1.541 -5.390 2.994 1.00 0.00 O ATOM 191 CB CYS X 16 1.256 -2.021 2.974 1.00 0.00 C ATOM 192 SG CYS X 16 -0.352 -2.499 3.676 1.00 0.00 S ATOM 0 H CYS X 16 3.419 -1.674 1.943 1.00 0.00 H new ATOM 0 HA CYS X 16 2.581 -3.369 4.017 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.634 -1.160 3.526 1.00 0.00 H new ATOM 0 HB3 CYS X 16 1.103 -1.698 1.944 1.00 0.00 H new ATOM 197 N ALA X 17 1.655 -4.343 1.002 1.00 0.00 N ATOM 198 CA ALA X 17 1.167 -5.489 0.245 1.00 0.00 C ATOM 199 C ALA X 17 2.124 -6.670 0.362 1.00 0.00 C ATOM 200 O ALA X 17 1.705 -7.795 0.639 1.00 0.00 O ATOM 201 CB ALA X 17 0.967 -5.111 -1.214 1.00 0.00 C ATOM 0 H ALA X 17 1.871 -3.524 0.433 1.00 0.00 H new ATOM 0 HA ALA X 17 0.207 -5.790 0.665 1.00 0.00 H new ATOM 0 HB1 ALA X 17 0.602 -5.976 -1.767 1.00 0.00 H new ATOM 0 HB2 ALA X 17 0.239 -4.303 -1.284 1.00 0.00 H new ATOM 0 HB3 ALA X 17 1.916 -4.783 -1.638 1.00 0.00 H new ATOM 207 N ALA X 18 3.410 -6.402 0.161 1.00 0.00 N ATOM 208 CA ALA X 18 4.437 -7.435 0.248 1.00 0.00 C ATOM 209 C ALA X 18 4.478 -8.047 1.645 1.00 0.00 C ATOM 210 O ALA X 18 4.629 -9.259 1.801 1.00 0.00 O ATOM 211 CB ALA X 18 5.792 -6.854 -0.120 1.00 0.00 C ATOM 0 H ALA X 18 3.767 -5.474 -0.064 1.00 0.00 H new ATOM 0 HA ALA X 18 4.190 -8.228 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA X 18 6.552 -7.632 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA X 18 5.758 -6.468 -1.139 1.00 0.00 H new ATOM 0 HB3 ALA X 18 6.039 -6.044 0.567 1.00 0.00 H new ATOM 217 N HIS X 19 4.334 -7.192 2.650 1.00 0.00 N ATOM 218 CA HIS X 19 4.346 -7.615 4.047 1.00 0.00 C ATOM 219 C HIS X 19 3.241 -8.634 4.297 1.00 0.00 C ATOM 220 O HIS X 19 3.441 -9.629 4.993 1.00 0.00 O ATOM 221 CB HIS X 19 4.150 -6.397 4.949 1.00 0.00 C ATOM 222 CG HIS X 19 5.029 -6.379 6.159 1.00 0.00 C ATOM 223 ND1 HIS X 19 4.914 -7.270 7.200 1.00 0.00 N ATOM 224 CD2 HIS X 19 6.052 -5.558 6.481 1.00 0.00 C ATOM 225 CE1 HIS X 19 5.826 -6.997 8.113 1.00 0.00 C ATOM 226 NE2 HIS X 19 6.532 -5.960 7.701 1.00 0.00 N ATOM 0 H HIS X 19 4.206 -6.188 2.521 1.00 0.00 H new ATOM 0 HA HIS X 19 5.305 -8.080 4.273 1.00 0.00 H new ATOM 0 HB2 HIS X 19 4.335 -5.495 4.366 1.00 0.00 H new ATOM 0 HB3 HIS X 19 3.109 -6.361 5.270 1.00 0.00 H new ATOM 0 HD2 HIS X 19 6.424 -4.736 5.887 1.00 0.00 H new ATOM 0 HE1 HIS X 19 5.971 -7.531 9.040 1.00 0.00 H new ATOM 0 HE2 HIS X 19 7.306 -5.529 8.206 1.00 0.00 H new ATOM 235 N CYS X 20 2.078 -8.382 3.710 1.00 0.00 N ATOM 236 CA CYS X 20 0.937 -9.275 3.846 1.00 0.00 C ATOM 237 C CYS X 20 1.221 -10.610 3.170 1.00 0.00 C ATOM 238 O CYS X 20 0.890 -11.675 3.708 1.00 0.00 O ATOM 239 CB CYS X 20 -0.314 -8.637 3.247 1.00 0.00 C ATOM 240 SG CYS X 20 -0.894 -7.162 4.144 1.00 0.00 S ATOM 0 H CYS X 20 1.901 -7.561 3.132 1.00 0.00 H new ATOM 0 HA CYS X 20 0.764 -9.452 4.908 1.00 0.00 H new ATOM 0 HB2 CYS X 20 -0.110 -8.363 2.212 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -1.114 -9.377 3.229 1.00 0.00 H new ATOM 245 N ILE X 21 1.844 -10.547 1.996 1.00 0.00 N ATOM 246 CA ILE X 21 2.192 -11.743 1.243 1.00 0.00 C ATOM 247 C ILE X 21 3.174 -12.591 2.039 1.00 0.00 C ATOM 248 O ILE X 21 3.014 -13.809 2.154 1.00 0.00 O ATOM 249 CB ILE X 21 2.811 -11.392 -0.129 1.00 0.00 C ATOM 250 CG1 ILE X 21 1.840 -10.538 -0.947 1.00 0.00 C ATOM 251 CG2 ILE X 21 3.181 -12.660 -0.891 1.00 0.00 C ATOM 252 CD1 ILE X 21 2.418 -10.047 -2.258 1.00 0.00 C ATOM 0 H ILE X 21 2.118 -9.674 1.546 1.00 0.00 H new ATOM 0 HA ILE X 21 1.273 -12.303 1.069 1.00 0.00 H new ATOM 0 HB ILE X 21 3.722 -10.817 0.039 1.00 0.00 H new ATOM 0 HG12 ILE X 21 0.941 -11.120 -1.151 1.00 0.00 H new ATOM 0 HG13 ILE X 21 1.534 -9.679 -0.350 1.00 0.00 H new ATOM 0 HG21 ILE X 21 3.615 -12.392 -1.854 1.00 0.00 H new ATOM 0 HG22 ILE X 21 3.906 -13.233 -0.313 1.00 0.00 H new ATOM 0 HG23 ILE X 21 2.287 -13.262 -1.051 1.00 0.00 H new ATOM 0 HD11 ILE X 21 1.673 -9.449 -2.783 1.00 0.00 H new ATOM 0 HD12 ILE X 21 3.300 -9.437 -2.061 1.00 0.00 H new ATOM 0 HD13 ILE X 21 2.698 -10.901 -2.875 1.00 0.00 H new ATOM 264 N ALA X 22 4.180 -11.932 2.605 1.00 0.00 N ATOM 265 CA ALA X 22 5.193 -12.601 3.413 1.00 0.00 C ATOM 266 C ALA X 22 4.672 -12.902 4.817 1.00 0.00 C ATOM 267 O ALA X 22 5.361 -12.677 5.812 1.00 0.00 O ATOM 268 CB ALA X 22 6.455 -11.753 3.479 1.00 0.00 C ATOM 0 H ALA X 22 4.316 -10.925 2.517 1.00 0.00 H new ATOM 0 HA ALA X 22 5.433 -13.552 2.938 1.00 0.00 H new ATOM 0 HB1 ALA X 22 7.204 -12.262 4.085 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.844 -11.601 2.472 1.00 0.00 H new ATOM 0 HB3 ALA X 22 6.221 -10.787 3.927 1.00 0.00 H new ATOM 274 N ARG X 23 3.459 -13.426 4.884 1.00 0.00 N ATOM 275 CA ARG X 23 2.833 -13.781 6.149 1.00 0.00 C ATOM 276 C ARG X 23 1.809 -14.887 5.931 1.00 0.00 C ATOM 277 O ARG X 23 1.895 -15.943 6.558 1.00 0.00 O ATOM 278 CB ARG X 23 2.176 -12.552 6.800 1.00 0.00 C ATOM 279 CG ARG X 23 1.169 -12.903 7.889 1.00 0.00 C ATOM 280 CD ARG X 23 0.882 -11.729 8.817 1.00 0.00 C ATOM 281 NE ARG X 23 0.749 -10.457 8.107 1.00 0.00 N ATOM 282 CZ ARG X 23 0.225 -9.357 8.650 1.00 0.00 C ATOM 283 NH1 ARG X 23 -0.344 -9.407 9.851 1.00 0.00 N ATOM 284 NH2 ARG X 23 0.257 -8.207 7.990 1.00 0.00 N ATOM 0 H ARG X 23 2.881 -13.617 4.066 1.00 0.00 H new ATOM 0 HA ARG X 23 3.604 -14.146 6.828 1.00 0.00 H new ATOM 0 HB2 ARG X 23 2.953 -11.918 7.226 1.00 0.00 H new ATOM 0 HB3 ARG X 23 1.675 -11.967 6.029 1.00 0.00 H new ATOM 0 HG2 ARG X 23 0.239 -13.233 7.427 1.00 0.00 H new ATOM 0 HG3 ARG X 23 1.548 -13.741 8.474 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -0.036 -11.927 9.371 1.00 0.00 H new ATOM 0 HD3 ARG X 23 1.685 -11.647 9.549 1.00 0.00 H new ATOM 0 HE ARG X 23 1.075 -10.408 7.142 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -0.381 -10.289 10.361 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -0.743 -8.563 10.262 1.00 0.00 H new ATOM 0 HH21 ARG X 23 0.683 -8.162 7.064 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -0.145 -7.368 8.408 1.00 0.00 H new ATOM 298 N ARG X 24 0.863 -14.650 5.025 1.00 0.00 N ATOM 299 CA ARG X 24 -0.170 -15.641 4.706 1.00 0.00 C ATOM 300 C ARG X 24 -1.139 -15.104 3.658 1.00 0.00 C ATOM 301 O ARG X 24 -1.710 -15.866 2.883 1.00 0.00 O ATOM 302 CB ARG X 24 -0.948 -16.076 5.962 1.00 0.00 C ATOM 303 CG ARG X 24 -1.705 -14.957 6.657 1.00 0.00 C ATOM 304 CD ARG X 24 -2.445 -15.465 7.885 1.00 0.00 C ATOM 305 NE ARG X 24 -3.404 -16.518 7.553 1.00 0.00 N ATOM 306 CZ ARG X 24 -4.231 -17.084 8.434 1.00 0.00 C ATOM 307 NH1 ARG X 24 -4.250 -16.673 9.697 1.00 0.00 N ATOM 308 NH2 ARG X 24 -5.039 -18.063 8.049 1.00 0.00 N ATOM 0 H ARG X 24 0.788 -13.781 4.497 1.00 0.00 H new ATOM 0 HA ARG X 24 0.341 -16.514 4.301 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -1.656 -16.857 5.683 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -0.249 -16.519 6.671 1.00 0.00 H new ATOM 0 HG2 ARG X 24 -1.008 -14.172 6.950 1.00 0.00 H new ATOM 0 HG3 ARG X 24 -2.415 -14.510 5.962 1.00 0.00 H new ATOM 0 HD2 ARG X 24 -1.725 -15.846 8.610 1.00 0.00 H new ATOM 0 HD3 ARG X 24 -2.968 -14.636 8.361 1.00 0.00 H new ATOM 0 HE ARG X 24 -3.443 -16.840 6.586 1.00 0.00 H new ATOM 0 HH11 ARG X 24 -3.630 -15.921 9.998 1.00 0.00 H new ATOM 0 HH12 ARG X 24 -4.884 -17.110 10.366 1.00 0.00 H new ATOM 0 HH21 ARG X 24 -5.028 -18.382 7.080 1.00 0.00 H new ATOM 0 HH22 ARG X 24 -5.672 -18.496 8.722 1.00 0.00 H new ATOM 322 N TYR X 25 -1.325 -13.789 3.643 1.00 0.00 N ATOM 323 CA TYR X 25 -2.231 -13.152 2.693 1.00 0.00 C ATOM 324 C TYR X 25 -1.744 -13.342 1.263 1.00 0.00 C ATOM 325 O TYR X 25 -0.539 -13.313 1.004 1.00 0.00 O ATOM 326 CB TYR X 25 -2.360 -11.652 2.981 1.00 0.00 C ATOM 327 CG TYR X 25 -2.913 -11.320 4.349 1.00 0.00 C ATOM 328 CD1 TYR X 25 -2.190 -11.596 5.503 1.00 0.00 C ATOM 329 CD2 TYR X 25 -4.162 -10.733 4.482 1.00 0.00 C ATOM 330 CE1 TYR X 25 -2.699 -11.297 6.749 1.00 0.00 C ATOM 331 CE2 TYR X 25 -4.677 -10.429 5.726 1.00 0.00 C ATOM 332 CZ TYR X 25 -3.943 -10.714 6.857 1.00 0.00 C ATOM 333 OH TYR X 25 -4.457 -10.421 8.097 1.00 0.00 O ATOM 0 H TYR X 25 -0.860 -13.142 4.279 1.00 0.00 H new ATOM 0 HA TYR X 25 -3.206 -13.627 2.807 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.378 -11.190 2.878 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -3.004 -11.204 2.224 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -1.214 -12.052 5.423 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -4.741 -10.510 3.598 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -2.125 -11.519 7.637 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -5.651 -9.970 5.813 1.00 0.00 H new ATOM 0 HH TYR X 25 -5.342 -10.013 7.996 1.00 0.00 H new ATOM 343 N ARG X 26 -2.683 -13.513 0.343 1.00 0.00 N ATOM 344 CA ARG X 26 -2.355 -13.676 -1.066 1.00 0.00 C ATOM 345 C ARG X 26 -1.708 -12.394 -1.572 1.00 0.00 C ATOM 346 O ARG X 26 -0.750 -12.417 -2.344 1.00 0.00 O ATOM 347 CB ARG X 26 -3.619 -13.976 -1.877 1.00 0.00 C ATOM 348 CG ARG X 26 -3.354 -14.274 -3.344 1.00 0.00 C ATOM 349 CD ARG X 26 -2.629 -15.599 -3.521 1.00 0.00 C ATOM 350 NE ARG X 26 -2.299 -15.876 -4.921 1.00 0.00 N ATOM 351 CZ ARG X 26 -3.196 -16.124 -5.880 1.00 0.00 C ATOM 352 NH1 ARG X 26 -4.498 -16.128 -5.609 1.00 0.00 N ATOM 353 NH2 ARG X 26 -2.784 -16.373 -7.117 1.00 0.00 N ATOM 0 H ARG X 26 -3.682 -13.542 0.548 1.00 0.00 H new ATOM 0 HA ARG X 26 -1.665 -14.512 -1.183 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -4.132 -14.828 -1.430 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -4.295 -13.124 -1.806 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -4.298 -14.299 -3.888 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -2.758 -13.471 -3.778 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -1.713 -15.590 -2.930 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -3.251 -16.405 -3.132 1.00 0.00 H new ATOM 0 HE ARG X 26 -1.313 -15.880 -5.183 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -4.822 -15.940 -4.660 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -5.173 -16.319 -6.350 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -1.787 -16.374 -7.332 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -3.465 -16.563 -7.853 1.00 0.00 H new ATOM 367 N GLY X 27 -2.251 -11.279 -1.112 1.00 0.00 N ATOM 368 CA GLY X 27 -1.751 -9.978 -1.485 1.00 0.00 C ATOM 369 C GLY X 27 -2.568 -8.882 -0.842 1.00 0.00 C ATOM 370 O GLY X 27 -3.145 -9.085 0.231 1.00 0.00 O ATOM 0 H GLY X 27 -3.046 -11.256 -0.473 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.708 -9.884 -1.183 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -1.780 -9.870 -2.569 1.00 0.00 H new ATOM 374 N GLY X 28 -2.636 -7.736 -1.492 1.00 0.00 N ATOM 375 CA GLY X 28 -3.404 -6.632 -0.966 1.00 0.00 C ATOM 376 C GLY X 28 -3.409 -5.442 -1.897 1.00 0.00 C ATOM 377 O GLY X 28 -2.352 -4.944 -2.293 1.00 0.00 O ATOM 0 H GLY X 28 -2.170 -7.549 -2.380 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -4.429 -6.957 -0.790 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.994 -6.334 -0.001 1.00 0.00 H new ATOM 381 N TYR X 29 -4.599 -4.982 -2.244 1.00 0.00 N ATOM 382 CA TYR X 29 -4.743 -3.838 -3.126 1.00 0.00 C ATOM 383 C TYR X 29 -4.665 -2.553 -2.315 1.00 0.00 C ATOM 384 O TYR X 29 -5.231 -2.459 -1.225 1.00 0.00 O ATOM 385 CB TYR X 29 -6.062 -3.916 -3.912 1.00 0.00 C ATOM 386 CG TYR X 29 -7.312 -3.916 -3.052 1.00 0.00 C ATOM 387 CD1 TYR X 29 -7.881 -2.725 -2.611 1.00 0.00 C ATOM 388 CD2 TYR X 29 -7.918 -5.107 -2.679 1.00 0.00 C ATOM 389 CE1 TYR X 29 -9.016 -2.724 -1.826 1.00 0.00 C ATOM 390 CE2 TYR X 29 -9.055 -5.114 -1.895 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.600 -3.922 -1.470 1.00 0.00 C ATOM 392 OH TYR X 29 -10.732 -3.929 -0.688 1.00 0.00 O ATOM 0 H TYR X 29 -5.481 -5.385 -1.927 1.00 0.00 H new ATOM 0 HA TYR X 29 -3.929 -3.845 -3.850 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -6.110 -3.072 -4.600 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -6.055 -4.821 -4.519 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -7.426 -1.785 -2.888 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.494 -6.044 -3.007 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -9.445 -1.791 -1.492 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.515 -6.050 -1.616 1.00 0.00 H new ATOM 0 HH TYR X 29 -11.015 -4.854 -0.531 1.00 0.00 H new ATOM 402 N CYS X 30 -3.959 -1.570 -2.830 1.00 0.00 N ATOM 403 CA CYS X 30 -3.828 -0.311 -2.130 1.00 0.00 C ATOM 404 C CYS X 30 -4.998 0.605 -2.457 1.00 0.00 C ATOM 405 O CYS X 30 -5.023 1.245 -3.509 1.00 0.00 O ATOM 406 CB CYS X 30 -2.507 0.369 -2.486 1.00 0.00 C ATOM 407 SG CYS X 30 -1.019 -0.594 -2.052 1.00 0.00 S ATOM 0 H CYS X 30 -3.470 -1.617 -3.724 1.00 0.00 H new ATOM 0 HA CYS X 30 -3.834 -0.514 -1.059 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -2.494 0.571 -3.557 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -2.461 1.333 -1.979 1.00 0.00 H new ATOM 412 N ASN X 31 -5.961 0.673 -1.546 1.00 0.00 N ATOM 413 CA ASN X 31 -7.125 1.531 -1.724 1.00 0.00 C ATOM 414 C ASN X 31 -6.703 2.984 -1.551 1.00 0.00 C ATOM 415 O ASN X 31 -5.656 3.254 -0.952 1.00 0.00 O ATOM 416 CB ASN X 31 -8.251 1.143 -0.756 1.00 0.00 C ATOM 417 CG ASN X 31 -7.833 1.161 0.700 1.00 0.00 C ATOM 418 OD1 ASN X 31 -6.694 0.845 1.040 1.00 0.00 O ATOM 419 ND2 ASN X 31 -8.764 1.489 1.578 1.00 0.00 N ATOM 0 H ASN X 31 -5.958 0.143 -0.675 1.00 0.00 H new ATOM 0 HA ASN X 31 -7.523 1.400 -2.730 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -9.088 1.827 -0.893 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -8.609 0.145 -1.010 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -8.549 1.486 2.575 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -9.698 1.746 1.259 1.00 0.00 H new ATOM 426 N SER X 32 -7.471 3.903 -2.119 1.00 0.00 N ATOM 427 CA SER X 32 -7.131 5.326 -2.082 1.00 0.00 C ATOM 428 C SER X 32 -7.270 5.981 -0.704 1.00 0.00 C ATOM 429 O SER X 32 -7.770 7.101 -0.576 1.00 0.00 O ATOM 430 CB SER X 32 -7.952 6.086 -3.125 1.00 0.00 C ATOM 431 OG SER X 32 -9.323 5.711 -3.075 1.00 0.00 O ATOM 0 H SER X 32 -8.338 3.692 -2.614 1.00 0.00 H new ATOM 0 HA SER X 32 -6.069 5.385 -2.319 1.00 0.00 H new ATOM 0 HB2 SER X 32 -7.859 7.158 -2.953 1.00 0.00 H new ATOM 0 HB3 SER X 32 -7.554 5.887 -4.120 1.00 0.00 H new ATOM 0 HG SER X 32 -9.824 6.213 -3.751 1.00 0.00 H new ATOM 437 N LYS X 33 -6.764 5.305 0.306 1.00 0.00 N ATOM 438 CA LYS X 33 -6.751 5.812 1.668 1.00 0.00 C ATOM 439 C LYS X 33 -5.509 5.272 2.350 1.00 0.00 C ATOM 440 O LYS X 33 -5.398 5.279 3.577 1.00 0.00 O ATOM 441 CB LYS X 33 -8.005 5.396 2.453 1.00 0.00 C ATOM 442 CG LYS X 33 -9.276 6.118 2.029 1.00 0.00 C ATOM 443 CD LYS X 33 -10.414 5.884 3.015 1.00 0.00 C ATOM 444 CE LYS X 33 -10.769 4.410 3.134 1.00 0.00 C ATOM 445 NZ LYS X 33 -11.879 4.180 4.094 1.00 0.00 N ATOM 0 H LYS X 33 -6.346 4.380 0.207 1.00 0.00 H new ATOM 0 HA LYS X 33 -6.744 6.902 1.642 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -8.154 4.323 2.335 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -7.833 5.579 3.514 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -9.078 7.187 1.949 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -9.576 5.775 1.039 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -10.130 6.269 3.994 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -11.293 6.444 2.695 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -11.052 4.025 2.154 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -9.890 3.850 3.455 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -12.089 3.163 4.145 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -11.601 4.523 5.035 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -12.726 4.693 3.775 1.00 0.00 H new ATOM 459 N ALA X 34 -4.580 4.790 1.515 1.00 0.00 N ATOM 460 CA ALA X 34 -3.316 4.212 1.966 1.00 0.00 C ATOM 461 C ALA X 34 -3.555 3.128 3.014 1.00 0.00 C ATOM 462 O ALA X 34 -2.739 2.923 3.912 1.00 0.00 O ATOM 463 CB ALA X 34 -2.392 5.295 2.506 1.00 0.00 C ATOM 0 H ALA X 34 -4.689 4.792 0.501 1.00 0.00 H new ATOM 0 HA ALA X 34 -2.830 3.747 1.108 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -1.457 4.844 2.837 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -2.186 6.023 1.721 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -2.871 5.795 3.348 1.00 0.00 H new ATOM 469 N VAL X 35 -4.681 2.436 2.893 1.00 0.00 N ATOM 470 CA VAL X 35 -5.024 1.379 3.830 1.00 0.00 C ATOM 471 C VAL X 35 -4.468 0.051 3.342 1.00 0.00 C ATOM 472 O VAL X 35 -4.221 -0.851 4.144 1.00 0.00 O ATOM 473 CB VAL X 35 -6.553 1.268 4.045 1.00 0.00 C ATOM 474 CG1 VAL X 35 -6.889 0.187 5.062 1.00 0.00 C ATOM 475 CG2 VAL X 35 -7.130 2.604 4.488 1.00 0.00 C ATOM 0 H VAL X 35 -5.370 2.589 2.156 1.00 0.00 H new ATOM 0 HA VAL X 35 -4.576 1.632 4.791 1.00 0.00 H new ATOM 0 HB VAL X 35 -7.003 0.990 3.092 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -7.970 0.133 5.192 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -6.517 -0.774 4.707 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -6.421 0.427 6.016 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -8.206 2.505 4.634 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -6.663 2.909 5.425 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -6.935 3.356 3.723 1.00 0.00 H new ATOM 485 N CYS X 36 -4.276 -0.052 2.017 1.00 0.00 N ATOM 486 CA CYS X 36 -3.746 -1.271 1.388 1.00 0.00 C ATOM 487 C CYS X 36 -4.434 -2.513 1.940 1.00 0.00 C ATOM 488 O CYS X 36 -3.793 -3.392 2.510 1.00 0.00 O ATOM 489 CB CYS X 36 -2.213 -1.374 1.538 1.00 0.00 C ATOM 490 SG CYS X 36 -1.545 -0.934 3.181 1.00 0.00 S ATOM 0 H CYS X 36 -4.481 0.699 1.358 1.00 0.00 H new ATOM 0 HA CYS X 36 -3.963 -1.207 0.322 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -1.912 -2.395 1.306 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -1.749 -0.727 0.793 1.00 0.00 H new ATOM 495 N VAL X 37 -5.753 -2.551 1.785 1.00 0.00 N ATOM 496 CA VAL X 37 -6.571 -3.653 2.277 1.00 0.00 C ATOM 497 C VAL X 37 -6.104 -4.993 1.709 1.00 0.00 C ATOM 498 O VAL X 37 -6.392 -5.336 0.558 1.00 0.00 O ATOM 499 CB VAL X 37 -8.054 -3.438 1.916 1.00 0.00 C ATOM 500 CG1 VAL X 37 -8.943 -4.383 2.701 1.00 0.00 C ATOM 501 CG2 VAL X 37 -8.464 -1.996 2.158 1.00 0.00 C ATOM 0 H VAL X 37 -6.285 -1.819 1.315 1.00 0.00 H new ATOM 0 HA VAL X 37 -6.461 -3.674 3.361 1.00 0.00 H new ATOM 0 HB VAL X 37 -8.177 -3.656 0.855 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -9.985 -4.213 2.429 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -8.672 -5.413 2.471 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -8.812 -4.203 3.768 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -9.514 -1.868 1.896 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -8.319 -1.748 3.209 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.853 -1.336 1.542 1.00 0.00 H new ATOM 511 N CYS X 38 -5.378 -5.741 2.527 1.00 0.00 N ATOM 512 CA CYS X 38 -4.854 -7.038 2.133 1.00 0.00 C ATOM 513 C CYS X 38 -5.936 -8.109 2.182 1.00 0.00 C ATOM 514 O CYS X 38 -6.985 -7.922 2.804 1.00 0.00 O ATOM 515 CB CYS X 38 -3.685 -7.426 3.032 1.00 0.00 C ATOM 516 SG CYS X 38 -2.240 -6.332 2.879 1.00 0.00 S ATOM 0 H CYS X 38 -5.137 -5.466 3.479 1.00 0.00 H new ATOM 0 HA CYS X 38 -4.503 -6.963 1.104 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -4.021 -7.424 4.069 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.382 -8.446 2.797 1.00 0.00 H new ATOM 521 N ARG X 39 -5.681 -9.227 1.518 1.00 0.00 N ATOM 522 CA ARG X 39 -6.631 -10.327 1.476 1.00 0.00 C ATOM 523 C ARG X 39 -5.908 -11.666 1.431 1.00 0.00 C ATOM 524 O ARG X 39 -4.902 -11.819 0.735 1.00 0.00 O ATOM 525 CB ARG X 39 -7.560 -10.183 0.273 1.00 0.00 C ATOM 526 CG ARG X 39 -6.861 -9.707 -0.991 1.00 0.00 C ATOM 527 CD ARG X 39 -7.826 -9.623 -2.156 1.00 0.00 C ATOM 528 NE ARG X 39 -8.993 -8.797 -1.849 1.00 0.00 N ATOM 529 CZ ARG X 39 -10.029 -8.648 -2.671 1.00 0.00 C ATOM 530 NH1 ARG X 39 -10.013 -9.221 -3.868 1.00 0.00 N ATOM 531 NH2 ARG X 39 -11.071 -7.914 -2.303 1.00 0.00 N ATOM 0 H ARG X 39 -4.819 -9.396 0.999 1.00 0.00 H new ATOM 0 HA ARG X 39 -7.231 -10.294 2.386 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -8.033 -11.145 0.075 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -8.356 -9.481 0.523 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -6.414 -8.729 -0.815 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -6.048 -10.389 -1.238 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -7.310 -9.212 -3.024 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -8.154 -10.627 -2.426 1.00 0.00 H new ATOM 0 HE ARG X 39 -9.014 -8.307 -0.954 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -9.207 -9.775 -4.157 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -10.807 -9.107 -4.499 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -11.079 -7.462 -1.388 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -11.864 -7.801 -2.935 1.00 0.00 H new ATOM 545 N ASN X 40 -6.420 -12.621 2.190 1.00 0.00 N ATOM 546 CA ASN X 40 -5.835 -13.954 2.264 1.00 0.00 C ATOM 547 C ASN X 40 -6.097 -14.726 0.981 1.00 0.00 C ATOM 548 O ASN X 40 -7.164 -14.510 0.367 1.00 0.00 O ATOM 549 CB ASN X 40 -6.406 -14.731 3.453 1.00 0.00 C ATOM 550 CG ASN X 40 -6.153 -14.053 4.787 1.00 0.00 C ATOM 551 OD1 ASN X 40 -6.674 -12.968 5.062 1.00 0.00 O ATOM 552 ND2 ASN X 40 -5.348 -14.685 5.624 1.00 0.00 N ATOM 553 OXT ASN X 40 -5.246 -15.553 0.592 1.00 0.00 O ATOM 0 H ASN X 40 -7.249 -12.497 2.771 1.00 0.00 H new ATOM 0 HA ASN X 40 -4.759 -13.839 2.398 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -7.480 -14.857 3.315 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -5.968 -15.729 3.471 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -5.138 -14.277 6.535 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -4.937 -15.580 5.359 1.00 0.00 H new TER 560 ASN X 40