USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 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 Set 1.1: X 29 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: X 31 ASN : amide:sc= -2.72! C(o=-2.7!,f=-3.5!) USER MOD Set 2.1: X 2 THR OG1 : rot -65:sc= 1.19 USER MOD Set 2.2: X 13 SER OG : rot -170:sc= 1.02 USER MOD Single : X 1 ALA N :NH3+ -136:sc= 0.0079 (180deg=0) USER MOD Single : X 7 SER OG : rot -57:sc= 0.0422 USER MOD Single : X 14 SER OG : rot 180:sc= 0.042 USER MOD Single : X 19 HIS : no HD1:sc= -0.342 K(o=-0.34,f=-1) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ -171:sc= -0.0106 (180deg=-0.179) USER MOD Single : X 40 ASN : amide:sc= -0.15 K(o=-0.15,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 3.200 6.614 3.270 1.00 0.00 N ATOM 2 CA ALA X 1 3.237 6.427 1.804 1.00 0.00 C ATOM 3 C ALA X 1 2.382 5.227 1.405 1.00 0.00 C ATOM 4 O ALA X 1 1.269 5.070 1.914 1.00 0.00 O ATOM 5 CB ALA X 1 4.675 6.258 1.330 1.00 0.00 C ATOM 0 H1 ALA X 1 3.077 7.623 3.488 1.00 0.00 H new ATOM 0 H2 ALA X 1 2.406 6.074 3.669 1.00 0.00 H new ATOM 0 H3 ALA X 1 4.091 6.276 3.686 1.00 0.00 H new ATOM 0 HA ALA X 1 2.824 7.313 1.322 1.00 0.00 H new ATOM 0 HB1 ALA X 1 4.688 6.121 0.249 1.00 0.00 H new ATOM 0 HB2 ALA X 1 5.251 7.146 1.590 1.00 0.00 H new ATOM 0 HB3 ALA X 1 5.117 5.385 1.811 1.00 0.00 H new ATOM 13 N THR X 2 2.901 4.389 0.503 1.00 0.00 N ATOM 14 CA THR X 2 2.193 3.202 0.029 1.00 0.00 C ATOM 15 C THR X 2 1.032 3.577 -0.891 1.00 0.00 C ATOM 16 O THR X 2 0.341 4.575 -0.665 1.00 0.00 O ATOM 17 CB THR X 2 1.691 2.333 1.205 1.00 0.00 C ATOM 18 OG1 THR X 2 2.801 1.957 2.032 1.00 0.00 O ATOM 19 CG2 THR X 2 0.984 1.079 0.715 1.00 0.00 C ATOM 0 H THR X 2 3.822 4.516 0.083 1.00 0.00 H new ATOM 0 HA THR X 2 2.907 2.612 -0.546 1.00 0.00 H new ATOM 0 HB THR X 2 0.976 2.925 1.776 1.00 0.00 H new ATOM 0 HG1 THR X 2 3.406 1.376 1.524 1.00 0.00 H new ATOM 0 HG21 THR X 2 0.646 0.494 1.570 1.00 0.00 H new ATOM 0 HG22 THR X 2 0.125 1.360 0.105 1.00 0.00 H new ATOM 0 HG23 THR X 2 1.673 0.482 0.118 1.00 0.00 H new ATOM 27 N CYS X 3 0.846 2.771 -1.937 1.00 0.00 N ATOM 28 CA CYS X 3 -0.203 2.977 -2.935 1.00 0.00 C ATOM 29 C CYS X 3 0.138 4.148 -3.858 1.00 0.00 C ATOM 30 O CYS X 3 0.742 5.140 -3.437 1.00 0.00 O ATOM 31 CB CYS X 3 -1.565 3.200 -2.273 1.00 0.00 C ATOM 32 SG CYS X 3 -2.107 1.835 -1.186 1.00 0.00 S ATOM 0 H CYS X 3 1.424 1.950 -2.116 1.00 0.00 H new ATOM 0 HA CYS X 3 -0.262 2.070 -3.537 1.00 0.00 H new ATOM 0 HB2 CYS X 3 -1.526 4.120 -1.689 1.00 0.00 H new ATOM 0 HB3 CYS X 3 -2.314 3.348 -3.051 1.00 0.00 H new ATOM 37 N ASP X 4 -0.234 4.010 -5.124 1.00 0.00 N ATOM 38 CA ASP X 4 0.035 5.030 -6.131 1.00 0.00 C ATOM 39 C ASP X 4 -0.602 6.362 -5.762 1.00 0.00 C ATOM 40 O ASP X 4 -1.688 6.414 -5.179 1.00 0.00 O ATOM 41 CB ASP X 4 -0.449 4.578 -7.518 1.00 0.00 C ATOM 42 CG ASP X 4 -1.962 4.444 -7.628 1.00 0.00 C ATOM 43 OD1 ASP X 4 -2.664 5.476 -7.712 1.00 0.00 O ATOM 44 OD2 ASP X 4 -2.458 3.298 -7.630 1.00 0.00 O ATOM 0 H ASP X 4 -0.728 3.192 -5.481 1.00 0.00 H new ATOM 0 HA ASP X 4 1.115 5.169 -6.167 1.00 0.00 H new ATOM 0 HB2 ASP X 4 -0.102 5.293 -8.264 1.00 0.00 H new ATOM 0 HB3 ASP X 4 0.010 3.619 -7.758 1.00 0.00 H new ATOM 49 N LEU X 5 0.090 7.435 -6.097 1.00 0.00 N ATOM 50 CA LEU X 5 -0.376 8.777 -5.814 1.00 0.00 C ATOM 51 C LEU X 5 -0.131 9.688 -7.010 1.00 0.00 C ATOM 52 O LEU X 5 -0.891 10.633 -7.242 1.00 0.00 O ATOM 53 CB LEU X 5 0.314 9.344 -4.571 1.00 0.00 C ATOM 54 CG LEU X 5 1.823 9.589 -4.681 1.00 0.00 C ATOM 55 CD1 LEU X 5 2.253 10.654 -3.685 1.00 0.00 C ATOM 56 CD2 LEU X 5 2.601 8.305 -4.433 1.00 0.00 C ATOM 0 H LEU X 5 0.991 7.399 -6.573 1.00 0.00 H new ATOM 0 HA LEU X 5 -1.448 8.729 -5.621 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -0.167 10.287 -4.314 1.00 0.00 H new ATOM 0 HB3 LEU X 5 0.139 8.660 -3.741 1.00 0.00 H new ATOM 0 HG LEU X 5 2.039 9.933 -5.692 1.00 0.00 H new ATOM 0 HD11 LEU X 5 3.327 10.821 -3.771 1.00 0.00 H new ATOM 0 HD12 LEU X 5 1.724 11.583 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU X 5 2.017 10.323 -2.674 1.00 0.00 H new ATOM 0 HD21 LEU X 5 3.669 8.505 -4.517 1.00 0.00 H new ATOM 0 HD22 LEU X 5 2.379 7.932 -3.433 1.00 0.00 H new ATOM 0 HD23 LEU X 5 2.313 7.557 -5.171 1.00 0.00 H new ATOM 68 N ALA X 6 0.943 9.391 -7.752 1.00 0.00 N ATOM 69 CA ALA X 6 1.343 10.163 -8.929 1.00 0.00 C ATOM 70 C ALA X 6 1.892 11.527 -8.522 1.00 0.00 C ATOM 71 O ALA X 6 1.267 12.256 -7.751 1.00 0.00 O ATOM 72 CB ALA X 6 0.193 10.309 -9.921 1.00 0.00 C ATOM 0 H ALA X 6 1.560 8.604 -7.550 1.00 0.00 H new ATOM 0 HA ALA X 6 2.138 9.612 -9.431 1.00 0.00 H new ATOM 0 HB1 ALA X 6 0.527 10.888 -10.782 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -0.131 9.322 -10.251 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -0.640 10.822 -9.440 1.00 0.00 H new ATOM 78 N SER X 7 3.074 11.848 -9.033 1.00 0.00 N ATOM 79 CA SER X 7 3.749 13.107 -8.727 1.00 0.00 C ATOM 80 C SER X 7 4.102 13.156 -7.242 1.00 0.00 C ATOM 81 O SER X 7 3.809 14.131 -6.546 1.00 0.00 O ATOM 82 CB SER X 7 2.869 14.303 -9.120 1.00 0.00 C ATOM 83 OG SER X 7 3.606 15.518 -9.119 1.00 0.00 O ATOM 0 H SER X 7 3.593 11.245 -9.671 1.00 0.00 H new ATOM 0 HA SER X 7 4.670 13.165 -9.308 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.446 14.134 -10.110 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.033 14.384 -8.426 1.00 0.00 H new ATOM 0 HG SER X 7 4.007 15.657 -8.236 1.00 0.00 H new ATOM 89 N GLY X 8 4.730 12.090 -6.762 1.00 0.00 N ATOM 90 CA GLY X 8 5.107 12.018 -5.368 1.00 0.00 C ATOM 91 C GLY X 8 6.169 10.972 -5.109 1.00 0.00 C ATOM 92 O GLY X 8 7.272 11.051 -5.640 1.00 0.00 O ATOM 0 H GLY X 8 4.985 11.273 -7.317 1.00 0.00 H new ATOM 0 HA2 GLY X 8 5.474 12.992 -5.043 1.00 0.00 H new ATOM 0 HA3 GLY X 8 4.226 11.793 -4.768 1.00 0.00 H new ATOM 96 N PHE X 9 5.835 9.992 -4.281 1.00 0.00 N ATOM 97 CA PHE X 9 6.765 8.924 -3.936 1.00 0.00 C ATOM 98 C PHE X 9 6.911 7.937 -5.077 1.00 0.00 C ATOM 99 O PHE X 9 7.930 7.257 -5.199 1.00 0.00 O ATOM 100 CB PHE X 9 6.296 8.172 -2.688 1.00 0.00 C ATOM 101 CG PHE X 9 6.121 9.040 -1.479 1.00 0.00 C ATOM 102 CD1 PHE X 9 4.986 9.814 -1.323 1.00 0.00 C ATOM 103 CD2 PHE X 9 7.096 9.082 -0.500 1.00 0.00 C ATOM 104 CE1 PHE X 9 4.825 10.617 -0.214 1.00 0.00 C ATOM 105 CE2 PHE X 9 6.943 9.882 0.613 1.00 0.00 C ATOM 106 CZ PHE X 9 5.806 10.650 0.758 1.00 0.00 C ATOM 0 H PHE X 9 4.922 9.914 -3.833 1.00 0.00 H new ATOM 0 HA PHE X 9 7.730 9.390 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE X 9 5.349 7.680 -2.908 1.00 0.00 H new ATOM 0 HB3 PHE X 9 7.017 7.388 -2.457 1.00 0.00 H new ATOM 0 HD1 PHE X 9 4.216 9.789 -2.080 1.00 0.00 H new ATOM 0 HD2 PHE X 9 7.987 8.482 -0.608 1.00 0.00 H new ATOM 0 HE1 PHE X 9 3.935 11.218 -0.105 1.00 0.00 H new ATOM 0 HE2 PHE X 9 7.713 9.907 1.370 1.00 0.00 H new ATOM 0 HZ PHE X 9 5.683 11.276 1.630 1.00 0.00 H new ATOM 116 N GLY X 10 5.873 7.840 -5.890 1.00 0.00 N ATOM 117 CA GLY X 10 5.887 6.908 -6.988 1.00 0.00 C ATOM 118 C GLY X 10 5.633 5.507 -6.499 1.00 0.00 C ATOM 119 O GLY X 10 4.487 5.111 -6.284 1.00 0.00 O ATOM 0 H GLY X 10 5.020 8.393 -5.806 1.00 0.00 H new ATOM 0 HA2 GLY X 10 5.127 7.187 -7.718 1.00 0.00 H new ATOM 0 HA3 GLY X 10 6.850 6.952 -7.497 1.00 0.00 H new ATOM 123 N VAL X 11 6.704 4.776 -6.290 1.00 0.00 N ATOM 124 CA VAL X 11 6.623 3.416 -5.789 1.00 0.00 C ATOM 125 C VAL X 11 7.060 3.393 -4.320 1.00 0.00 C ATOM 126 O VAL X 11 7.601 2.409 -3.807 1.00 0.00 O ATOM 127 CB VAL X 11 7.481 2.464 -6.659 1.00 0.00 C ATOM 128 CG1 VAL X 11 8.971 2.719 -6.464 1.00 0.00 C ATOM 129 CG2 VAL X 11 7.132 1.005 -6.393 1.00 0.00 C ATOM 0 H VAL X 11 7.655 5.103 -6.461 1.00 0.00 H new ATOM 0 HA VAL X 11 5.594 3.062 -5.848 1.00 0.00 H new ATOM 0 HB VAL X 11 7.246 2.676 -7.702 1.00 0.00 H new ATOM 0 HG11 VAL X 11 9.542 2.033 -7.090 1.00 0.00 H new ATOM 0 HG12 VAL X 11 9.204 3.746 -6.745 1.00 0.00 H new ATOM 0 HG13 VAL X 11 9.233 2.560 -5.418 1.00 0.00 H new ATOM 0 HG21 VAL X 11 7.751 0.363 -7.019 1.00 0.00 H new ATOM 0 HG22 VAL X 11 7.313 0.773 -5.344 1.00 0.00 H new ATOM 0 HG23 VAL X 11 6.081 0.834 -6.626 1.00 0.00 H new ATOM 139 N GLY X 12 6.808 4.509 -3.646 1.00 0.00 N ATOM 140 CA GLY X 12 7.165 4.639 -2.250 1.00 0.00 C ATOM 141 C GLY X 12 6.267 3.824 -1.344 1.00 0.00 C ATOM 142 O GLY X 12 5.072 4.103 -1.226 1.00 0.00 O ATOM 0 H GLY X 12 6.359 5.332 -4.048 1.00 0.00 H new ATOM 0 HA2 GLY X 12 8.199 4.323 -2.112 1.00 0.00 H new ATOM 0 HA3 GLY X 12 7.111 5.689 -1.961 1.00 0.00 H new ATOM 146 N SER X 13 6.853 2.828 -0.701 1.00 0.00 N ATOM 147 CA SER X 13 6.142 1.950 0.210 1.00 0.00 C ATOM 148 C SER X 13 7.146 1.026 0.878 1.00 0.00 C ATOM 149 O SER X 13 7.733 0.156 0.230 1.00 0.00 O ATOM 150 CB SER X 13 5.088 1.132 -0.546 1.00 0.00 C ATOM 151 OG SER X 13 4.285 0.362 0.338 1.00 0.00 O ATOM 0 H SER X 13 7.844 2.605 -0.798 1.00 0.00 H new ATOM 0 HA SER X 13 5.628 2.545 0.965 1.00 0.00 H new ATOM 0 HB2 SER X 13 4.452 1.803 -1.123 1.00 0.00 H new ATOM 0 HB3 SER X 13 5.582 0.471 -1.257 1.00 0.00 H new ATOM 0 HG SER X 13 3.734 -0.262 -0.180 1.00 0.00 H new ATOM 157 N SER X 14 7.357 1.232 2.165 1.00 0.00 N ATOM 158 CA SER X 14 8.300 0.435 2.928 1.00 0.00 C ATOM 159 C SER X 14 7.892 -1.033 2.930 1.00 0.00 C ATOM 160 O SER X 14 8.677 -1.909 2.551 1.00 0.00 O ATOM 161 CB SER X 14 8.381 0.973 4.354 1.00 0.00 C ATOM 162 OG SER X 14 7.087 1.290 4.843 1.00 0.00 O ATOM 0 H SER X 14 6.882 1.953 2.709 1.00 0.00 H new ATOM 0 HA SER X 14 9.283 0.505 2.462 1.00 0.00 H new ATOM 0 HB2 SER X 14 8.849 0.232 5.002 1.00 0.00 H new ATOM 0 HB3 SER X 14 9.012 1.861 4.378 1.00 0.00 H new ATOM 0 HG SER X 14 7.158 1.632 5.759 1.00 0.00 H new ATOM 168 N LEU X 15 6.656 -1.287 3.343 1.00 0.00 N ATOM 169 CA LEU X 15 6.122 -2.638 3.393 1.00 0.00 C ATOM 170 C LEU X 15 4.644 -2.630 3.751 1.00 0.00 C ATOM 171 O LEU X 15 4.229 -2.017 4.734 1.00 0.00 O ATOM 172 CB LEU X 15 6.913 -3.498 4.391 1.00 0.00 C ATOM 173 CG LEU X 15 7.256 -2.828 5.724 1.00 0.00 C ATOM 174 CD1 LEU X 15 6.263 -3.219 6.807 1.00 0.00 C ATOM 175 CD2 LEU X 15 8.674 -3.179 6.138 1.00 0.00 C ATOM 0 H LEU X 15 6.002 -0.567 3.650 1.00 0.00 H new ATOM 0 HA LEU X 15 6.227 -3.076 2.400 1.00 0.00 H new ATOM 0 HB2 LEU X 15 6.339 -4.401 4.597 1.00 0.00 H new ATOM 0 HB3 LEU X 15 7.842 -3.812 3.914 1.00 0.00 H new ATOM 0 HG LEU X 15 7.190 -1.748 5.591 1.00 0.00 H new ATOM 0 HD11 LEU X 15 6.532 -2.728 7.742 1.00 0.00 H new ATOM 0 HD12 LEU X 15 5.261 -2.910 6.510 1.00 0.00 H new ATOM 0 HD13 LEU X 15 6.283 -4.300 6.946 1.00 0.00 H new ATOM 0 HD21 LEU X 15 8.906 -2.696 7.087 1.00 0.00 H new ATOM 0 HD22 LEU X 15 8.764 -4.260 6.249 1.00 0.00 H new ATOM 0 HD23 LEU X 15 9.372 -2.833 5.375 1.00 0.00 H new ATOM 187 N CYS X 16 3.859 -3.319 2.944 1.00 0.00 N ATOM 188 CA CYS X 16 2.428 -3.415 3.157 1.00 0.00 C ATOM 189 C CYS X 16 1.909 -4.690 2.509 1.00 0.00 C ATOM 190 O CYS X 16 1.889 -5.746 3.139 1.00 0.00 O ATOM 191 CB CYS X 16 1.706 -2.189 2.590 1.00 0.00 C ATOM 192 SG CYS X 16 -0.072 -2.139 2.992 1.00 0.00 S ATOM 0 H CYS X 16 4.194 -3.826 2.125 1.00 0.00 H new ATOM 0 HA CYS X 16 2.230 -3.448 4.228 1.00 0.00 H new ATOM 0 HB2 CYS X 16 2.182 -1.287 2.974 1.00 0.00 H new ATOM 0 HB3 CYS X 16 1.826 -2.176 1.507 1.00 0.00 H new ATOM 197 N ALA X 17 1.527 -4.597 1.240 1.00 0.00 N ATOM 198 CA ALA X 17 1.033 -5.748 0.498 1.00 0.00 C ATOM 199 C ALA X 17 2.085 -6.849 0.456 1.00 0.00 C ATOM 200 O ALA X 17 1.777 -8.026 0.645 1.00 0.00 O ATOM 201 CB ALA X 17 0.641 -5.332 -0.911 1.00 0.00 C ATOM 0 H ALA X 17 1.551 -3.730 0.702 1.00 0.00 H new ATOM 0 HA ALA X 17 0.151 -6.138 1.006 1.00 0.00 H new ATOM 0 HB1 ALA X 17 0.273 -6.200 -1.458 1.00 0.00 H new ATOM 0 HB2 ALA X 17 -0.142 -4.575 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA X 17 1.511 -4.922 -1.425 1.00 0.00 H new ATOM 207 N ALA X 18 3.333 -6.448 0.225 1.00 0.00 N ATOM 208 CA ALA X 18 4.448 -7.384 0.170 1.00 0.00 C ATOM 209 C ALA X 18 4.631 -8.083 1.511 1.00 0.00 C ATOM 210 O ALA X 18 4.889 -9.285 1.568 1.00 0.00 O ATOM 211 CB ALA X 18 5.722 -6.658 -0.227 1.00 0.00 C ATOM 0 H ALA X 18 3.596 -5.474 0.072 1.00 0.00 H new ATOM 0 HA ALA X 18 4.227 -8.141 -0.582 1.00 0.00 H new ATOM 0 HB1 ALA X 18 6.548 -7.368 -0.265 1.00 0.00 H new ATOM 0 HB2 ALA X 18 5.590 -6.202 -1.208 1.00 0.00 H new ATOM 0 HB3 ALA X 18 5.943 -5.883 0.507 1.00 0.00 H new ATOM 217 N HIS X 19 4.485 -7.323 2.588 1.00 0.00 N ATOM 218 CA HIS X 19 4.623 -7.861 3.935 1.00 0.00 C ATOM 219 C HIS X 19 3.510 -8.867 4.203 1.00 0.00 C ATOM 220 O HIS X 19 3.738 -9.928 4.785 1.00 0.00 O ATOM 221 CB HIS X 19 4.573 -6.733 4.969 1.00 0.00 C ATOM 222 CG HIS X 19 5.032 -7.143 6.336 1.00 0.00 C ATOM 223 ND1 HIS X 19 4.869 -6.353 7.452 1.00 0.00 N ATOM 224 CD2 HIS X 19 5.678 -8.257 6.758 1.00 0.00 C ATOM 225 CE1 HIS X 19 5.395 -6.960 8.500 1.00 0.00 C ATOM 226 NE2 HIS X 19 5.888 -8.115 8.104 1.00 0.00 N ATOM 0 H HIS X 19 4.270 -6.327 2.554 1.00 0.00 H new ATOM 0 HA HIS X 19 5.587 -8.362 4.017 1.00 0.00 H new ATOM 0 HB2 HIS X 19 5.192 -5.906 4.621 1.00 0.00 H new ATOM 0 HB3 HIS X 19 3.551 -6.360 5.036 1.00 0.00 H new ATOM 0 HD2 HIS X 19 5.972 -9.098 6.148 1.00 0.00 H new ATOM 0 HE1 HIS X 19 5.417 -6.575 9.509 1.00 0.00 H new ATOM 0 HE2 HIS X 19 6.353 -8.796 8.705 1.00 0.00 H new ATOM 235 N CYS X 20 2.310 -8.524 3.765 1.00 0.00 N ATOM 236 CA CYS X 20 1.151 -9.381 3.941 1.00 0.00 C ATOM 237 C CYS X 20 1.342 -10.707 3.219 1.00 0.00 C ATOM 238 O CYS X 20 0.897 -11.747 3.702 1.00 0.00 O ATOM 239 CB CYS X 20 -0.104 -8.680 3.442 1.00 0.00 C ATOM 240 SG CYS X 20 -0.511 -7.167 4.367 1.00 0.00 S ATOM 0 H CYS X 20 2.113 -7.649 3.280 1.00 0.00 H new ATOM 0 HA CYS X 20 1.037 -9.588 5.005 1.00 0.00 H new ATOM 0 HB2 CYS X 20 0.025 -8.428 2.389 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -0.945 -9.371 3.504 1.00 0.00 H new ATOM 245 N ILE X 21 2.026 -10.675 2.076 1.00 0.00 N ATOM 246 CA ILE X 21 2.292 -11.891 1.317 1.00 0.00 C ATOM 247 C ILE X 21 3.036 -12.887 2.199 1.00 0.00 C ATOM 248 O ILE X 21 2.719 -14.077 2.222 1.00 0.00 O ATOM 249 CB ILE X 21 3.108 -11.606 0.037 1.00 0.00 C ATOM 250 CG1 ILE X 21 2.302 -10.719 -0.916 1.00 0.00 C ATOM 251 CG2 ILE X 21 3.503 -12.908 -0.652 1.00 0.00 C ATOM 252 CD1 ILE X 21 3.046 -10.347 -2.180 1.00 0.00 C ATOM 0 H ILE X 21 2.403 -9.824 1.659 1.00 0.00 H new ATOM 0 HA ILE X 21 1.335 -12.310 1.007 1.00 0.00 H new ATOM 0 HB ILE X 21 4.020 -11.080 0.318 1.00 0.00 H new ATOM 0 HG12 ILE X 21 1.381 -11.235 -1.186 1.00 0.00 H new ATOM 0 HG13 ILE X 21 2.015 -9.807 -0.393 1.00 0.00 H new ATOM 0 HG21 ILE X 21 4.077 -12.684 -1.551 1.00 0.00 H new ATOM 0 HG22 ILE X 21 4.110 -13.509 0.026 1.00 0.00 H new ATOM 0 HG23 ILE X 21 2.605 -13.463 -0.924 1.00 0.00 H new ATOM 0 HD11 ILE X 21 2.411 -9.718 -2.804 1.00 0.00 H new ATOM 0 HD12 ILE X 21 3.954 -9.802 -1.921 1.00 0.00 H new ATOM 0 HD13 ILE X 21 3.310 -11.252 -2.727 1.00 0.00 H new ATOM 264 N ALA X 22 3.999 -12.378 2.957 1.00 0.00 N ATOM 265 CA ALA X 22 4.770 -13.199 3.877 1.00 0.00 C ATOM 266 C ALA X 22 3.867 -13.762 4.969 1.00 0.00 C ATOM 267 O ALA X 22 4.056 -14.885 5.429 1.00 0.00 O ATOM 268 CB ALA X 22 5.898 -12.389 4.492 1.00 0.00 C ATOM 0 H ALA X 22 4.265 -11.393 2.951 1.00 0.00 H new ATOM 0 HA ALA X 22 5.203 -14.030 3.320 1.00 0.00 H new ATOM 0 HB1 ALA X 22 6.465 -13.018 5.178 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.557 -12.026 3.703 1.00 0.00 H new ATOM 0 HB3 ALA X 22 5.482 -11.541 5.037 1.00 0.00 H new ATOM 274 N ARG X 23 2.874 -12.969 5.365 1.00 0.00 N ATOM 275 CA ARG X 23 1.915 -13.364 6.396 1.00 0.00 C ATOM 276 C ARG X 23 0.841 -14.303 5.821 1.00 0.00 C ATOM 277 O ARG X 23 -0.255 -14.422 6.370 1.00 0.00 O ATOM 278 CB ARG X 23 1.261 -12.110 6.990 1.00 0.00 C ATOM 279 CG ARG X 23 0.590 -12.328 8.340 1.00 0.00 C ATOM 280 CD ARG X 23 1.562 -12.141 9.498 1.00 0.00 C ATOM 281 NE ARG X 23 2.619 -13.152 9.521 1.00 0.00 N ATOM 282 CZ ARG X 23 3.596 -13.187 10.428 1.00 0.00 C ATOM 283 NH1 ARG X 23 3.669 -12.256 11.374 1.00 0.00 N ATOM 284 NH2 ARG X 23 4.499 -14.157 10.384 1.00 0.00 N ATOM 0 H ARG X 23 2.711 -12.038 4.982 1.00 0.00 H new ATOM 0 HA ARG X 23 2.446 -13.904 7.179 1.00 0.00 H new ATOM 0 HB2 ARG X 23 2.020 -11.335 7.097 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.519 -11.734 6.286 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -0.241 -11.631 8.448 1.00 0.00 H new ATOM 0 HG3 ARG X 23 0.170 -13.333 8.378 1.00 0.00 H new ATOM 0 HD2 ARG X 23 2.014 -11.151 9.431 1.00 0.00 H new ATOM 0 HD3 ARG X 23 1.011 -12.177 10.438 1.00 0.00 H new ATOM 0 HE ARG X 23 2.608 -13.873 8.800 1.00 0.00 H new ATOM 0 HH11 ARG X 23 2.975 -11.509 11.409 1.00 0.00 H new ATOM 0 HH12 ARG X 23 4.419 -12.289 12.065 1.00 0.00 H new ATOM 0 HH21 ARG X 23 4.444 -14.872 9.659 1.00 0.00 H new ATOM 0 HH22 ARG X 23 5.248 -14.188 11.075 1.00 0.00 H new ATOM 298 N ARG X 24 1.179 -14.971 4.720 1.00 0.00 N ATOM 299 CA ARG X 24 0.288 -15.919 4.044 1.00 0.00 C ATOM 300 C ARG X 24 -0.916 -15.239 3.380 1.00 0.00 C ATOM 301 O ARG X 24 -1.998 -15.822 3.296 1.00 0.00 O ATOM 302 CB ARG X 24 -0.192 -17.007 5.010 1.00 0.00 C ATOM 303 CG ARG X 24 0.915 -17.922 5.506 1.00 0.00 C ATOM 304 CD ARG X 24 0.379 -18.960 6.473 1.00 0.00 C ATOM 305 NE ARG X 24 -0.104 -18.356 7.715 1.00 0.00 N ATOM 306 CZ ARG X 24 -0.804 -19.009 8.641 1.00 0.00 C ATOM 307 NH1 ARG X 24 -1.166 -20.271 8.441 1.00 0.00 N ATOM 308 NH2 ARG X 24 -1.156 -18.394 9.760 1.00 0.00 N ATOM 0 H ARG X 24 2.087 -14.870 4.266 1.00 0.00 H new ATOM 0 HA ARG X 24 0.879 -16.376 3.250 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -0.670 -16.533 5.867 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -0.953 -17.609 4.514 1.00 0.00 H new ATOM 0 HG2 ARG X 24 1.385 -18.420 4.658 1.00 0.00 H new ATOM 0 HG3 ARG X 24 1.687 -17.329 5.996 1.00 0.00 H new ATOM 0 HD2 ARG X 24 -0.433 -19.512 5.999 1.00 0.00 H new ATOM 0 HD3 ARG X 24 1.164 -19.681 6.702 1.00 0.00 H new ATOM 0 HE ARG X 24 0.109 -17.373 7.882 1.00 0.00 H new ATOM 0 HH11 ARG X 24 -0.908 -20.744 7.575 1.00 0.00 H new ATOM 0 HH12 ARG X 24 -1.702 -20.767 9.153 1.00 0.00 H new ATOM 0 HH21 ARG X 24 -0.891 -17.421 9.912 1.00 0.00 H new ATOM 0 HH22 ARG X 24 -1.692 -18.894 10.470 1.00 0.00 H new ATOM 322 N TYR X 25 -0.717 -14.029 2.872 1.00 0.00 N ATOM 323 CA TYR X 25 -1.781 -13.310 2.173 1.00 0.00 C ATOM 324 C TYR X 25 -1.447 -13.250 0.692 1.00 0.00 C ATOM 325 O TYR X 25 -0.273 -13.235 0.324 1.00 0.00 O ATOM 326 CB TYR X 25 -1.991 -11.887 2.722 1.00 0.00 C ATOM 327 CG TYR X 25 -2.712 -11.830 4.051 1.00 0.00 C ATOM 328 CD1 TYR X 25 -2.314 -12.621 5.117 1.00 0.00 C ATOM 329 CD2 TYR X 25 -3.799 -10.985 4.235 1.00 0.00 C ATOM 330 CE1 TYR X 25 -2.975 -12.576 6.326 1.00 0.00 C ATOM 331 CE2 TYR X 25 -4.468 -10.935 5.443 1.00 0.00 C ATOM 332 CZ TYR X 25 -4.051 -11.735 6.484 1.00 0.00 C ATOM 333 OH TYR X 25 -4.712 -11.694 7.690 1.00 0.00 O ATOM 0 H TYR X 25 0.167 -13.524 2.929 1.00 0.00 H new ATOM 0 HA TYR X 25 -2.713 -13.852 2.334 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.019 -11.405 2.829 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -2.556 -11.308 1.991 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -1.470 -13.285 4.998 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -4.127 -10.357 3.420 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -2.649 -13.199 7.146 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -5.312 -10.273 5.570 1.00 0.00 H new ATOM 0 HH TYR X 25 -5.448 -11.049 7.638 1.00 0.00 H new ATOM 343 N ARG X 26 -2.466 -13.222 -0.156 1.00 0.00 N ATOM 344 CA ARG X 26 -2.251 -13.165 -1.599 1.00 0.00 C ATOM 345 C ARG X 26 -1.567 -11.859 -1.973 1.00 0.00 C ATOM 346 O ARG X 26 -0.703 -11.816 -2.850 1.00 0.00 O ATOM 347 CB ARG X 26 -3.574 -13.297 -2.356 1.00 0.00 C ATOM 348 CG ARG X 26 -4.289 -14.616 -2.114 1.00 0.00 C ATOM 349 CD ARG X 26 -5.380 -14.853 -3.143 1.00 0.00 C ATOM 350 NE ARG X 26 -4.832 -15.021 -4.490 1.00 0.00 N ATOM 351 CZ ARG X 26 -5.570 -15.214 -5.581 1.00 0.00 C ATOM 352 NH1 ARG X 26 -6.895 -15.211 -5.503 1.00 0.00 N ATOM 353 NH2 ARG X 26 -4.984 -15.399 -6.759 1.00 0.00 N ATOM 0 H ARG X 26 -3.446 -13.238 0.126 1.00 0.00 H new ATOM 0 HA ARG X 26 -1.610 -14.001 -1.881 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -4.232 -12.479 -2.064 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -3.384 -13.188 -3.424 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -3.569 -15.434 -2.150 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -4.723 -14.618 -1.114 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -5.950 -15.741 -2.870 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -6.075 -14.013 -3.136 1.00 0.00 H new ATOM 0 HE ARG X 26 -3.818 -14.988 -4.600 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -7.353 -15.060 -4.604 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -7.456 -15.359 -6.342 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -3.966 -15.393 -6.829 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -5.552 -15.547 -7.593 1.00 0.00 H new ATOM 367 N GLY X 27 -1.960 -10.797 -1.292 1.00 0.00 N ATOM 368 CA GLY X 27 -1.388 -9.496 -1.536 1.00 0.00 C ATOM 369 C GLY X 27 -2.172 -8.415 -0.836 1.00 0.00 C ATOM 370 O GLY X 27 -2.793 -8.669 0.200 1.00 0.00 O ATOM 0 H GLY X 27 -2.675 -10.816 -0.565 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.354 -9.480 -1.191 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -1.370 -9.299 -2.608 1.00 0.00 H new ATOM 374 N GLY X 28 -2.166 -7.225 -1.406 1.00 0.00 N ATOM 375 CA GLY X 28 -2.896 -6.121 -0.825 1.00 0.00 C ATOM 376 C GLY X 28 -3.355 -5.148 -1.883 1.00 0.00 C ATOM 377 O GLY X 28 -2.553 -4.662 -2.677 1.00 0.00 O ATOM 0 H GLY X 28 -1.666 -7.001 -2.266 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -3.759 -6.501 -0.279 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.264 -5.604 -0.103 1.00 0.00 H new ATOM 381 N TYR X 29 -4.648 -4.872 -1.900 1.00 0.00 N ATOM 382 CA TYR X 29 -5.213 -3.957 -2.873 1.00 0.00 C ATOM 383 C TYR X 29 -5.355 -2.573 -2.265 1.00 0.00 C ATOM 384 O TYR X 29 -5.708 -2.425 -1.095 1.00 0.00 O ATOM 385 CB TYR X 29 -6.571 -4.469 -3.384 1.00 0.00 C ATOM 386 CG TYR X 29 -7.695 -4.389 -2.370 1.00 0.00 C ATOM 387 CD1 TYR X 29 -8.340 -3.184 -2.111 1.00 0.00 C ATOM 388 CD2 TYR X 29 -8.099 -5.512 -1.660 1.00 0.00 C ATOM 389 CE1 TYR X 29 -9.347 -3.098 -1.179 1.00 0.00 C ATOM 390 CE2 TYR X 29 -9.112 -5.436 -0.725 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.734 -4.225 -0.487 1.00 0.00 C ATOM 392 OH TYR X 29 -10.740 -4.138 0.448 1.00 0.00 O ATOM 0 H TYR X 29 -5.326 -5.270 -1.250 1.00 0.00 H new ATOM 0 HA TYR X 29 -4.537 -3.897 -3.726 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -6.853 -3.894 -4.266 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -6.458 -5.506 -3.701 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -8.044 -2.298 -2.653 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.613 -6.459 -1.842 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -9.832 -2.152 -0.990 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.417 -6.319 -0.182 1.00 0.00 H new ATOM 0 HH TYR X 29 -10.894 -5.020 0.846 1.00 0.00 H new ATOM 402 N CYS X 30 -5.097 -1.560 -3.049 1.00 0.00 N ATOM 403 CA CYS X 30 -5.222 -0.207 -2.570 1.00 0.00 C ATOM 404 C CYS X 30 -6.581 0.359 -2.955 1.00 0.00 C ATOM 405 O CYS X 30 -6.910 0.439 -4.135 1.00 0.00 O ATOM 406 CB CYS X 30 -4.104 0.662 -3.138 1.00 0.00 C ATOM 407 SG CYS X 30 -2.453 0.294 -2.460 1.00 0.00 S ATOM 0 H CYS X 30 -4.799 -1.645 -4.021 1.00 0.00 H new ATOM 0 HA CYS X 30 -5.139 -0.210 -1.483 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -4.076 0.537 -4.220 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -4.339 1.709 -2.944 1.00 0.00 H new ATOM 412 N ASN X 31 -7.366 0.765 -1.957 1.00 0.00 N ATOM 413 CA ASN X 31 -8.691 1.348 -2.204 1.00 0.00 C ATOM 414 C ASN X 31 -8.549 2.793 -2.668 1.00 0.00 C ATOM 415 O ASN X 31 -9.405 3.626 -2.386 1.00 0.00 O ATOM 416 CB ASN X 31 -9.556 1.328 -0.937 1.00 0.00 C ATOM 417 CG ASN X 31 -10.189 -0.004 -0.641 1.00 0.00 C ATOM 418 OD1 ASN X 31 -10.824 -0.612 -1.499 1.00 0.00 O ATOM 419 ND2 ASN X 31 -10.060 -0.440 0.603 1.00 0.00 N ATOM 0 H ASN X 31 -7.111 0.702 -0.971 1.00 0.00 H new ATOM 0 HA ASN X 31 -9.173 0.747 -2.975 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -8.941 1.622 -0.086 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -10.342 2.077 -1.036 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -10.499 -1.317 0.884 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -9.522 0.101 1.280 1.00 0.00 H new ATOM 426 N SER X 32 -7.448 3.074 -3.358 1.00 0.00 N ATOM 427 CA SER X 32 -7.123 4.402 -3.870 1.00 0.00 C ATOM 428 C SER X 32 -6.743 5.363 -2.736 1.00 0.00 C ATOM 429 O SER X 32 -5.825 6.171 -2.878 1.00 0.00 O ATOM 430 CB SER X 32 -8.270 4.965 -4.724 1.00 0.00 C ATOM 431 OG SER X 32 -7.883 6.154 -5.397 1.00 0.00 O ATOM 0 H SER X 32 -6.743 2.372 -3.582 1.00 0.00 H new ATOM 0 HA SER X 32 -6.251 4.302 -4.516 1.00 0.00 H new ATOM 0 HB2 SER X 32 -8.582 4.218 -5.454 1.00 0.00 H new ATOM 0 HB3 SER X 32 -9.132 5.169 -4.088 1.00 0.00 H new ATOM 0 HG SER X 32 -8.634 6.486 -5.932 1.00 0.00 H new ATOM 437 N LYS X 33 -7.433 5.259 -1.606 1.00 0.00 N ATOM 438 CA LYS X 33 -7.163 6.096 -0.441 1.00 0.00 C ATOM 439 C LYS X 33 -5.916 5.629 0.314 1.00 0.00 C ATOM 440 O LYS X 33 -5.834 5.778 1.535 1.00 0.00 O ATOM 441 CB LYS X 33 -8.372 6.068 0.495 1.00 0.00 C ATOM 442 CG LYS X 33 -9.279 7.282 0.370 1.00 0.00 C ATOM 443 CD LYS X 33 -8.558 8.570 0.742 1.00 0.00 C ATOM 444 CE LYS X 33 -8.025 8.532 2.168 1.00 0.00 C ATOM 445 NZ LYS X 33 -9.093 8.240 3.160 1.00 0.00 N ATOM 0 H LYS X 33 -8.194 4.594 -1.471 1.00 0.00 H new ATOM 0 HA LYS X 33 -6.981 7.113 -0.789 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -8.955 5.169 0.292 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -8.020 5.994 1.524 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -9.649 7.355 -0.653 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -10.148 7.153 1.015 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -7.732 8.736 0.050 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -9.241 9.413 0.632 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -7.245 7.774 2.242 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -7.562 9.490 2.407 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -8.720 8.374 4.121 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -9.895 8.885 3.007 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -9.413 7.257 3.046 1.00 0.00 H new ATOM 459 N ALA X 34 -4.954 5.065 -0.423 1.00 0.00 N ATOM 460 CA ALA X 34 -3.699 4.567 0.144 1.00 0.00 C ATOM 461 C ALA X 34 -3.944 3.637 1.330 1.00 0.00 C ATOM 462 O ALA X 34 -3.137 3.564 2.255 1.00 0.00 O ATOM 463 CB ALA X 34 -2.801 5.730 0.551 1.00 0.00 C ATOM 0 H ALA X 34 -5.025 4.941 -1.433 1.00 0.00 H new ATOM 0 HA ALA X 34 -3.195 3.986 -0.628 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -1.872 5.343 0.971 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -2.577 6.340 -0.324 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -3.310 6.339 1.298 1.00 0.00 H new ATOM 469 N VAL X 35 -5.074 2.937 1.299 1.00 0.00 N ATOM 470 CA VAL X 35 -5.440 2.029 2.375 1.00 0.00 C ATOM 471 C VAL X 35 -4.598 0.758 2.333 1.00 0.00 C ATOM 472 O VAL X 35 -4.132 0.288 3.371 1.00 0.00 O ATOM 473 CB VAL X 35 -6.936 1.654 2.324 1.00 0.00 C ATOM 474 CG1 VAL X 35 -7.349 0.929 3.595 1.00 0.00 C ATOM 475 CG2 VAL X 35 -7.798 2.889 2.112 1.00 0.00 C ATOM 0 H VAL X 35 -5.752 2.983 0.538 1.00 0.00 H new ATOM 0 HA VAL X 35 -5.247 2.557 3.309 1.00 0.00 H new ATOM 0 HB VAL X 35 -7.088 0.984 1.478 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -8.407 0.673 3.540 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -6.760 0.018 3.702 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -7.176 1.576 4.455 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -8.848 2.599 2.080 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -7.640 3.588 2.933 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -7.524 3.366 1.171 1.00 0.00 H new ATOM 485 N CYS X 36 -4.400 0.214 1.128 1.00 0.00 N ATOM 486 CA CYS X 36 -3.600 -1.006 0.962 1.00 0.00 C ATOM 487 C CYS X 36 -4.148 -2.152 1.834 1.00 0.00 C ATOM 488 O CYS X 36 -3.487 -2.619 2.763 1.00 0.00 O ATOM 489 CB CYS X 36 -2.127 -0.711 1.297 1.00 0.00 C ATOM 490 SG CYS X 36 -1.008 -2.147 1.190 1.00 0.00 S ATOM 0 H CYS X 36 -4.778 0.594 0.260 1.00 0.00 H new ATOM 0 HA CYS X 36 -3.665 -1.329 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -1.765 0.064 0.621 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -2.075 -0.303 2.307 1.00 0.00 H new ATOM 495 N VAL X 37 -5.362 -2.597 1.527 1.00 0.00 N ATOM 496 CA VAL X 37 -5.996 -3.678 2.273 1.00 0.00 C ATOM 497 C VAL X 37 -5.522 -5.035 1.763 1.00 0.00 C ATOM 498 O VAL X 37 -5.699 -5.370 0.590 1.00 0.00 O ATOM 499 CB VAL X 37 -7.534 -3.615 2.172 1.00 0.00 C ATOM 500 CG1 VAL X 37 -8.179 -4.728 2.986 1.00 0.00 C ATOM 501 CG2 VAL X 37 -8.044 -2.261 2.628 1.00 0.00 C ATOM 0 H VAL X 37 -5.928 -2.224 0.764 1.00 0.00 H new ATOM 0 HA VAL X 37 -5.708 -3.555 3.317 1.00 0.00 H new ATOM 0 HB VAL X 37 -7.809 -3.755 1.127 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -9.263 -4.661 2.898 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -7.843 -5.695 2.611 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -7.893 -4.626 4.033 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -9.131 -2.236 2.549 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -7.751 -2.092 3.664 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.617 -1.480 1.998 1.00 0.00 H new ATOM 511 N CYS X 38 -4.924 -5.807 2.649 1.00 0.00 N ATOM 512 CA CYS X 38 -4.419 -7.124 2.301 1.00 0.00 C ATOM 513 C CYS X 38 -5.518 -8.176 2.387 1.00 0.00 C ATOM 514 O CYS X 38 -6.442 -8.054 3.189 1.00 0.00 O ATOM 515 CB CYS X 38 -3.267 -7.492 3.225 1.00 0.00 C ATOM 516 SG CYS X 38 -1.905 -6.286 3.199 1.00 0.00 S ATOM 0 H CYS X 38 -4.774 -5.544 3.623 1.00 0.00 H new ATOM 0 HA CYS X 38 -4.063 -7.095 1.271 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -3.643 -7.582 4.244 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -2.881 -8.471 2.940 1.00 0.00 H new ATOM 521 N ARG X 39 -5.403 -9.211 1.566 1.00 0.00 N ATOM 522 CA ARG X 39 -6.378 -10.292 1.554 1.00 0.00 C ATOM 523 C ARG X 39 -5.672 -11.629 1.340 1.00 0.00 C ATOM 524 O ARG X 39 -4.861 -11.776 0.423 1.00 0.00 O ATOM 525 CB ARG X 39 -7.446 -10.046 0.477 1.00 0.00 C ATOM 526 CG ARG X 39 -6.882 -9.773 -0.909 1.00 0.00 C ATOM 527 CD ARG X 39 -7.973 -9.355 -1.885 1.00 0.00 C ATOM 528 NE ARG X 39 -7.508 -9.330 -3.278 1.00 0.00 N ATOM 529 CZ ARG X 39 -6.525 -8.558 -3.750 1.00 0.00 C ATOM 530 NH1 ARG X 39 -5.865 -7.726 -2.952 1.00 0.00 N ATOM 531 NH2 ARG X 39 -6.205 -8.620 -5.035 1.00 0.00 N ATOM 0 H ARG X 39 -4.641 -9.325 0.897 1.00 0.00 H new ATOM 0 HA ARG X 39 -6.884 -10.323 2.519 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -8.101 -10.916 0.426 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -8.063 -9.200 0.779 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -6.128 -8.989 -0.848 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -6.382 -10.667 -1.282 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -8.814 -10.043 -1.799 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -8.340 -8.366 -1.611 1.00 0.00 H new ATOM 0 HE ARG X 39 -7.973 -9.953 -3.939 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -6.106 -7.670 -1.963 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -5.117 -7.144 -3.329 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -6.708 -9.254 -5.656 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -5.456 -8.034 -5.403 1.00 0.00 H new ATOM 545 N ASN X 40 -5.958 -12.587 2.211 1.00 0.00 N ATOM 546 CA ASN X 40 -5.335 -13.905 2.140 1.00 0.00 C ATOM 547 C ASN X 40 -6.153 -14.850 1.271 1.00 0.00 C ATOM 548 O ASN X 40 -7.326 -14.533 0.987 1.00 0.00 O ATOM 549 CB ASN X 40 -5.147 -14.499 3.546 1.00 0.00 C ATOM 550 CG ASN X 40 -6.454 -14.831 4.249 1.00 0.00 C ATOM 551 OD1 ASN X 40 -7.168 -15.757 3.868 1.00 0.00 O ATOM 552 ND2 ASN X 40 -6.774 -14.076 5.288 1.00 0.00 N ATOM 553 OXT ASN X 40 -5.620 -15.907 0.870 1.00 0.00 O ATOM 0 H ASN X 40 -6.620 -12.477 2.979 1.00 0.00 H new ATOM 0 HA ASN X 40 -4.353 -13.784 1.683 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -4.545 -15.405 3.471 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -4.585 -13.793 4.157 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -7.637 -14.254 5.801 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -6.157 -13.316 5.576 1.00 0.00 H new TER 560 ASN X 40