USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 25 TYR OH : rot 180:sc= 0.584 USER MOD Set 1.2: X 40 LYS NZ :NH3+ 142:sc= 0.913 (180deg=0) USER MOD Set 2.1: X 2 THR OG1 : rot 73:sc= 1.06 USER MOD Set 2.2: X 19 HIS : no HE2:sc= 0.413 K(o=1.5,f=-8.8!) USER MOD Single : X 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 7 SER OG : rot 165:sc= 0.194 USER MOD Single : X 13 SER OG : rot 180:sc= -0.415 USER MOD Single : X 14 SER OG : rot 180:sc= 0 USER MOD Single : X 23 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0539) USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 31 LYS NZ :NH3+ 165:sc= -0.0757 (180deg=-0.43) USER MOD Single : X 32 ASN : amide:sc=-0.00154 X(o=-0.0015,f=-0.019) USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 36 HIS : no HD1:sc= -1.8 K(o=-1.8,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 -5.013 5.692 -8.349 1.00 0.00 N ATOM 2 CA ALA X 1 -3.629 5.502 -7.868 1.00 0.00 C ATOM 3 C ALA X 1 -3.489 6.010 -6.442 1.00 0.00 C ATOM 4 O ALA X 1 -3.908 7.123 -6.126 1.00 0.00 O ATOM 5 CB ALA X 1 -2.645 6.216 -8.782 1.00 0.00 C ATOM 0 H1 ALA X 1 -5.093 5.340 -9.324 1.00 0.00 H new ATOM 0 H2 ALA X 1 -5.669 5.166 -7.736 1.00 0.00 H new ATOM 0 H3 ALA X 1 -5.253 6.704 -8.325 1.00 0.00 H new ATOM 0 HA ALA X 1 -3.403 4.436 -7.881 1.00 0.00 H new ATOM 0 HB1 ALA X 1 -1.631 6.066 -8.413 1.00 0.00 H new ATOM 0 HB2 ALA X 1 -2.727 5.813 -9.791 1.00 0.00 H new ATOM 0 HB3 ALA X 1 -2.871 7.282 -8.798 1.00 0.00 H new ATOM 13 N THR X 2 -2.913 5.184 -5.584 1.00 0.00 N ATOM 14 CA THR X 2 -2.731 5.537 -4.188 1.00 0.00 C ATOM 15 C THR X 2 -1.748 6.688 -4.026 1.00 0.00 C ATOM 16 O THR X 2 -1.951 7.585 -3.209 1.00 0.00 O ATOM 17 CB THR X 2 -2.264 4.323 -3.366 1.00 0.00 C ATOM 18 OG1 THR X 2 -1.191 3.643 -4.036 1.00 0.00 O ATOM 19 CG2 THR X 2 -3.418 3.359 -3.144 1.00 0.00 C ATOM 0 H THR X 2 -2.562 4.259 -5.833 1.00 0.00 H new ATOM 0 HA THR X 2 -3.700 5.862 -3.810 1.00 0.00 H new ATOM 0 HB THR X 2 -1.908 4.683 -2.401 1.00 0.00 H new ATOM 0 HG1 THR X 2 -0.371 4.176 -3.965 1.00 0.00 H new ATOM 0 HG21 THR X 2 -3.072 2.505 -2.561 1.00 0.00 H new ATOM 0 HG22 THR X 2 -4.218 3.867 -2.605 1.00 0.00 H new ATOM 0 HG23 THR X 2 -3.793 3.013 -4.107 1.00 0.00 H new ATOM 27 N CYS X 3 -0.694 6.660 -4.812 1.00 0.00 N ATOM 28 CA CYS X 3 0.314 7.701 -4.763 1.00 0.00 C ATOM 29 C CYS X 3 0.091 8.699 -5.886 1.00 0.00 C ATOM 30 O CYS X 3 -0.088 8.318 -7.046 1.00 0.00 O ATOM 31 CB CYS X 3 1.706 7.087 -4.864 1.00 0.00 C ATOM 32 SG CYS X 3 1.957 5.636 -3.789 1.00 0.00 S ATOM 0 H CYS X 3 -0.511 5.926 -5.496 1.00 0.00 H new ATOM 0 HA CYS X 3 0.234 8.227 -3.811 1.00 0.00 H new ATOM 0 HB2 CYS X 3 1.889 6.796 -5.898 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.446 7.846 -4.611 1.00 0.00 H new ATOM 37 N ASP X 4 0.094 9.971 -5.528 1.00 0.00 N ATOM 38 CA ASP X 4 -0.119 11.052 -6.480 1.00 0.00 C ATOM 39 C ASP X 4 0.325 12.363 -5.839 1.00 0.00 C ATOM 40 O ASP X 4 1.387 12.434 -5.225 1.00 0.00 O ATOM 41 CB ASP X 4 -1.606 11.108 -6.881 1.00 0.00 C ATOM 42 CG ASP X 4 -1.888 12.049 -8.039 1.00 0.00 C ATOM 43 OD1 ASP X 4 -1.464 11.756 -9.176 1.00 0.00 O ATOM 44 OD2 ASP X 4 -2.522 13.101 -7.807 1.00 0.00 O ATOM 0 H ASP X 4 0.244 10.286 -4.569 1.00 0.00 H new ATOM 0 HA ASP X 4 0.467 10.882 -7.383 1.00 0.00 H new ATOM 0 HB2 ASP X 4 -1.940 10.105 -7.149 1.00 0.00 H new ATOM 0 HB3 ASP X 4 -2.195 11.420 -6.018 1.00 0.00 H new ATOM 49 N LEU X 5 -0.499 13.375 -5.966 1.00 0.00 N ATOM 50 CA LEU X 5 -0.233 14.682 -5.392 1.00 0.00 C ATOM 51 C LEU X 5 -1.473 15.119 -4.632 1.00 0.00 C ATOM 52 O LEU X 5 -1.393 15.770 -3.594 1.00 0.00 O ATOM 53 CB LEU X 5 0.120 15.695 -6.487 1.00 0.00 C ATOM 54 CG LEU X 5 1.068 16.830 -6.071 1.00 0.00 C ATOM 55 CD1 LEU X 5 1.488 17.629 -7.290 1.00 0.00 C ATOM 56 CD2 LEU X 5 0.421 17.749 -5.043 1.00 0.00 C ATOM 0 H LEU X 5 -1.382 13.319 -6.474 1.00 0.00 H new ATOM 0 HA LEU X 5 0.621 14.628 -4.716 1.00 0.00 H new ATOM 0 HB2 LEU X 5 0.572 15.157 -7.320 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -0.805 16.137 -6.857 1.00 0.00 H new ATOM 0 HG LEU X 5 1.948 16.380 -5.611 1.00 0.00 H new ATOM 0 HD11 LEU X 5 2.160 18.431 -6.985 1.00 0.00 H new ATOM 0 HD12 LEU X 5 2.001 16.975 -7.995 1.00 0.00 H new ATOM 0 HD13 LEU X 5 0.606 18.056 -7.767 1.00 0.00 H new ATOM 0 HD21 LEU X 5 1.120 18.540 -4.771 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -0.481 18.191 -5.467 1.00 0.00 H new ATOM 0 HD23 LEU X 5 0.160 17.174 -4.154 1.00 0.00 H new ATOM 68 N ALA X 6 -2.628 14.723 -5.149 1.00 0.00 N ATOM 69 CA ALA X 6 -3.891 15.040 -4.511 1.00 0.00 C ATOM 70 C ALA X 6 -4.351 13.861 -3.658 1.00 0.00 C ATOM 71 O ALA X 6 -5.549 13.618 -3.498 1.00 0.00 O ATOM 72 CB ALA X 6 -4.940 15.388 -5.555 1.00 0.00 C ATOM 0 H ALA X 6 -2.713 14.181 -6.009 1.00 0.00 H new ATOM 0 HA ALA X 6 -3.754 15.907 -3.865 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -5.882 15.623 -5.060 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -4.607 16.251 -6.131 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -5.084 14.539 -6.223 1.00 0.00 H new ATOM 78 N SER X 7 -3.392 13.130 -3.109 1.00 0.00 N ATOM 79 CA SER X 7 -3.690 11.984 -2.269 1.00 0.00 C ATOM 80 C SER X 7 -3.733 12.421 -0.810 1.00 0.00 C ATOM 81 O SER X 7 -2.692 12.610 -0.177 1.00 0.00 O ATOM 82 CB SER X 7 -2.646 10.882 -2.481 1.00 0.00 C ATOM 83 OG SER X 7 -3.079 9.653 -1.920 1.00 0.00 O ATOM 0 H SER X 7 -2.396 13.313 -3.232 1.00 0.00 H new ATOM 0 HA SER X 7 -4.664 11.579 -2.542 1.00 0.00 H new ATOM 0 HB2 SER X 7 -2.460 10.753 -3.547 1.00 0.00 H new ATOM 0 HB3 SER X 7 -1.701 11.180 -2.027 1.00 0.00 H new ATOM 0 HG SER X 7 -2.524 8.922 -2.265 1.00 0.00 H new ATOM 89 N GLY X 8 -4.938 12.610 -0.286 1.00 0.00 N ATOM 90 CA GLY X 8 -5.079 13.056 1.083 1.00 0.00 C ATOM 91 C GLY X 8 -4.577 14.476 1.236 1.00 0.00 C ATOM 92 O GLY X 8 -5.224 15.422 0.786 1.00 0.00 O ATOM 0 H GLY X 8 -5.816 12.462 -0.784 1.00 0.00 H new ATOM 0 HA2 GLY X 8 -6.125 13.000 1.383 1.00 0.00 H new ATOM 0 HA3 GLY X 8 -4.522 12.394 1.746 1.00 0.00 H new ATOM 96 N PHE X 9 -3.409 14.625 1.838 1.00 0.00 N ATOM 97 CA PHE X 9 -2.802 15.934 2.016 1.00 0.00 C ATOM 98 C PHE X 9 -1.390 15.918 1.446 1.00 0.00 C ATOM 99 O PHE X 9 -0.484 16.570 1.962 1.00 0.00 O ATOM 100 CB PHE X 9 -2.776 16.333 3.498 1.00 0.00 C ATOM 101 CG PHE X 9 -4.134 16.371 4.146 1.00 0.00 C ATOM 102 CD1 PHE X 9 -4.718 15.214 4.638 1.00 0.00 C ATOM 103 CD2 PHE X 9 -4.820 17.568 4.270 1.00 0.00 C ATOM 104 CE1 PHE X 9 -5.961 15.250 5.238 1.00 0.00 C ATOM 105 CE2 PHE X 9 -6.064 17.610 4.871 1.00 0.00 C ATOM 106 CZ PHE X 9 -6.635 16.449 5.354 1.00 0.00 C ATOM 0 H PHE X 9 -2.860 13.852 2.213 1.00 0.00 H new ATOM 0 HA PHE X 9 -3.400 16.673 1.484 1.00 0.00 H new ATOM 0 HB2 PHE X 9 -2.145 15.630 4.042 1.00 0.00 H new ATOM 0 HB3 PHE X 9 -2.313 17.315 3.591 1.00 0.00 H new ATOM 0 HD1 PHE X 9 -4.195 14.273 4.551 1.00 0.00 H new ATOM 0 HD2 PHE X 9 -4.378 18.478 3.893 1.00 0.00 H new ATOM 0 HE1 PHE X 9 -6.405 14.341 5.616 1.00 0.00 H new ATOM 0 HE2 PHE X 9 -6.589 18.549 4.963 1.00 0.00 H new ATOM 0 HZ PHE X 9 -7.608 16.479 5.822 1.00 0.00 H new ATOM 116 N GLY X 10 -1.212 15.155 0.379 1.00 0.00 N ATOM 117 CA GLY X 10 0.082 15.051 -0.252 1.00 0.00 C ATOM 118 C GLY X 10 0.141 13.910 -1.240 1.00 0.00 C ATOM 119 O GLY X 10 -0.805 13.677 -1.990 1.00 0.00 O ATOM 0 H GLY X 10 -1.948 14.603 -0.062 1.00 0.00 H new ATOM 0 HA2 GLY X 10 0.312 15.986 -0.764 1.00 0.00 H new ATOM 0 HA3 GLY X 10 0.847 14.909 0.511 1.00 0.00 H new ATOM 123 N VAL X 11 1.246 13.191 -1.232 1.00 0.00 N ATOM 124 CA VAL X 11 1.429 12.059 -2.127 1.00 0.00 C ATOM 125 C VAL X 11 0.549 10.894 -1.721 1.00 0.00 C ATOM 126 O VAL X 11 0.134 10.088 -2.556 1.00 0.00 O ATOM 127 CB VAL X 11 2.880 11.578 -2.132 1.00 0.00 C ATOM 128 CG1 VAL X 11 3.053 10.431 -3.108 1.00 0.00 C ATOM 129 CG2 VAL X 11 3.829 12.720 -2.450 1.00 0.00 C ATOM 0 H VAL X 11 2.037 13.370 -0.613 1.00 0.00 H new ATOM 0 HA VAL X 11 1.154 12.405 -3.124 1.00 0.00 H new ATOM 0 HB VAL X 11 3.127 11.214 -1.135 1.00 0.00 H new ATOM 0 HG11 VAL X 11 4.091 10.100 -3.100 1.00 0.00 H new ATOM 0 HG12 VAL X 11 2.406 9.604 -2.816 1.00 0.00 H new ATOM 0 HG13 VAL X 11 2.786 10.763 -4.111 1.00 0.00 H new ATOM 0 HG21 VAL X 11 4.855 12.352 -2.447 1.00 0.00 H new ATOM 0 HG22 VAL X 11 3.592 13.127 -3.433 1.00 0.00 H new ATOM 0 HG23 VAL X 11 3.722 13.502 -1.698 1.00 0.00 H new ATOM 139 N GLY X 12 0.295 10.803 -0.429 1.00 0.00 N ATOM 140 CA GLY X 12 -0.509 9.728 0.096 1.00 0.00 C ATOM 141 C GLY X 12 0.314 8.483 0.318 1.00 0.00 C ATOM 142 O GLY X 12 -0.133 7.375 0.026 1.00 0.00 O ATOM 0 H GLY X 12 0.636 11.462 0.271 1.00 0.00 H new ATOM 0 HA2 GLY X 12 -0.964 10.038 1.037 1.00 0.00 H new ATOM 0 HA3 GLY X 12 -1.323 9.509 -0.595 1.00 0.00 H new ATOM 146 N SER X 13 1.522 8.669 0.846 1.00 0.00 N ATOM 147 CA SER X 13 2.425 7.558 1.121 1.00 0.00 C ATOM 148 C SER X 13 1.783 6.569 2.084 1.00 0.00 C ATOM 149 O SER X 13 2.087 5.375 2.061 1.00 0.00 O ATOM 150 CB SER X 13 3.747 8.070 1.687 1.00 0.00 C ATOM 151 OG SER X 13 4.353 8.989 0.795 1.00 0.00 O ATOM 0 H SER X 13 1.898 9.585 1.092 1.00 0.00 H new ATOM 0 HA SER X 13 2.627 7.042 0.182 1.00 0.00 H new ATOM 0 HB2 SER X 13 3.574 8.551 2.650 1.00 0.00 H new ATOM 0 HB3 SER X 13 4.420 7.232 1.866 1.00 0.00 H new ATOM 0 HG SER X 13 5.198 9.307 1.177 1.00 0.00 H new ATOM 157 N SER X 14 0.881 7.077 2.910 1.00 0.00 N ATOM 158 CA SER X 14 0.165 6.251 3.870 1.00 0.00 C ATOM 159 C SER X 14 -0.646 5.181 3.142 1.00 0.00 C ATOM 160 O SER X 14 -0.739 4.039 3.596 1.00 0.00 O ATOM 161 CB SER X 14 -0.745 7.127 4.729 1.00 0.00 C ATOM 162 OG SER X 14 -0.015 8.210 5.290 1.00 0.00 O ATOM 0 H SER X 14 0.626 8.064 2.934 1.00 0.00 H new ATOM 0 HA SER X 14 0.884 5.752 4.520 1.00 0.00 H new ATOM 0 HB2 SER X 14 -1.566 7.510 4.124 1.00 0.00 H new ATOM 0 HB3 SER X 14 -1.188 6.529 5.525 1.00 0.00 H new ATOM 0 HG SER X 14 -0.615 8.761 5.835 1.00 0.00 H new ATOM 168 N LEU X 15 -1.207 5.556 1.993 1.00 0.00 N ATOM 169 CA LEU X 15 -1.985 4.639 1.181 1.00 0.00 C ATOM 170 C LEU X 15 -1.143 3.459 0.736 1.00 0.00 C ATOM 171 O LEU X 15 -1.609 2.324 0.744 1.00 0.00 O ATOM 172 CB LEU X 15 -2.527 5.355 -0.051 1.00 0.00 C ATOM 173 CG LEU X 15 -4.026 5.597 -0.039 1.00 0.00 C ATOM 174 CD1 LEU X 15 -4.455 6.335 -1.297 1.00 0.00 C ATOM 175 CD2 LEU X 15 -4.767 4.275 0.078 1.00 0.00 C ATOM 0 H LEU X 15 -1.133 6.497 1.607 1.00 0.00 H new ATOM 0 HA LEU X 15 -2.812 4.275 1.790 1.00 0.00 H new ATOM 0 HB2 LEU X 15 -2.019 6.314 -0.149 1.00 0.00 H new ATOM 0 HB3 LEU X 15 -2.275 4.769 -0.935 1.00 0.00 H new ATOM 0 HG LEU X 15 -4.273 6.215 0.824 1.00 0.00 H new ATOM 0 HD11 LEU X 15 -5.532 6.500 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU X 15 -3.942 7.295 -1.349 1.00 0.00 H new ATOM 0 HD13 LEU X 15 -4.199 5.739 -2.173 1.00 0.00 H new ATOM 0 HD21 LEU X 15 -5.841 4.459 0.086 1.00 0.00 H new ATOM 0 HD22 LEU X 15 -4.514 3.640 -0.771 1.00 0.00 H new ATOM 0 HD23 LEU X 15 -4.478 3.776 1.003 1.00 0.00 H new ATOM 187 N CYS X 16 0.090 3.742 0.339 1.00 0.00 N ATOM 188 CA CYS X 16 1.013 2.717 -0.135 1.00 0.00 C ATOM 189 C CYS X 16 1.208 1.606 0.898 1.00 0.00 C ATOM 190 O CYS X 16 1.294 0.430 0.539 1.00 0.00 O ATOM 191 CB CYS X 16 2.360 3.344 -0.493 1.00 0.00 C ATOM 192 SG CYS X 16 3.556 2.178 -1.221 1.00 0.00 S ATOM 0 H CYS X 16 0.479 4.685 0.336 1.00 0.00 H new ATOM 0 HA CYS X 16 0.576 2.267 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS X 16 2.193 4.161 -1.195 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.796 3.780 0.406 1.00 0.00 H new ATOM 197 N ALA X 17 1.268 1.972 2.174 1.00 0.00 N ATOM 198 CA ALA X 17 1.448 0.985 3.233 1.00 0.00 C ATOM 199 C ALA X 17 0.299 -0.016 3.234 1.00 0.00 C ATOM 200 O ALA X 17 0.519 -1.223 3.131 1.00 0.00 O ATOM 201 CB ALA X 17 1.564 1.668 4.586 1.00 0.00 C ATOM 0 H ALA X 17 1.195 2.936 2.498 1.00 0.00 H new ATOM 0 HA ALA X 17 2.374 0.443 3.042 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.698 0.916 5.363 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.421 2.341 4.581 1.00 0.00 H new ATOM 0 HB3 ALA X 17 0.656 2.238 4.785 1.00 0.00 H new ATOM 207 N ALA X 18 -0.925 0.493 3.317 1.00 0.00 N ATOM 208 CA ALA X 18 -2.110 -0.357 3.302 1.00 0.00 C ATOM 209 C ALA X 18 -2.219 -1.076 1.966 1.00 0.00 C ATOM 210 O ALA X 18 -2.608 -2.243 1.895 1.00 0.00 O ATOM 211 CB ALA X 18 -3.359 0.472 3.552 1.00 0.00 C ATOM 0 H ALA X 18 -1.123 1.491 3.395 1.00 0.00 H new ATOM 0 HA ALA X 18 -2.019 -1.097 4.097 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.235 -0.176 3.538 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -3.284 0.959 4.524 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.455 1.229 2.774 1.00 0.00 H new ATOM 217 N HIS X 19 -1.860 -0.350 0.918 1.00 0.00 N ATOM 218 CA HIS X 19 -1.887 -0.848 -0.448 1.00 0.00 C ATOM 219 C HIS X 19 -1.052 -2.118 -0.576 1.00 0.00 C ATOM 220 O HIS X 19 -1.473 -3.091 -1.200 1.00 0.00 O ATOM 221 CB HIS X 19 -1.354 0.256 -1.384 1.00 0.00 C ATOM 222 CG HIS X 19 -1.514 0.001 -2.852 1.00 0.00 C ATOM 223 ND1 HIS X 19 -1.375 0.986 -3.801 1.00 0.00 N ATOM 224 CD2 HIS X 19 -1.797 -1.124 -3.532 1.00 0.00 C ATOM 225 CE1 HIS X 19 -1.571 0.477 -4.997 1.00 0.00 C ATOM 226 NE2 HIS X 19 -1.828 -0.807 -4.865 1.00 0.00 N ATOM 0 H HIS X 19 -1.537 0.615 0.994 1.00 0.00 H new ATOM 0 HA HIS X 19 -2.910 -1.101 -0.727 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -1.861 1.189 -1.139 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -0.295 0.404 -1.174 1.00 0.00 H new ATOM 0 HD1 HIS X 19 -1.154 1.963 -3.607 1.00 0.00 H new ATOM 0 HD2 HIS X 19 -1.969 -2.101 -3.105 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -1.528 1.020 -5.930 1.00 0.00 H new ATOM 235 N CYS X 20 0.136 -2.107 -0.003 1.00 0.00 N ATOM 236 CA CYS X 20 1.009 -3.258 -0.094 1.00 0.00 C ATOM 237 C CYS X 20 0.759 -4.299 0.988 1.00 0.00 C ATOM 238 O CYS X 20 1.144 -5.457 0.819 1.00 0.00 O ATOM 239 CB CYS X 20 2.461 -2.841 -0.141 1.00 0.00 C ATOM 240 SG CYS X 20 3.271 -3.458 -1.648 1.00 0.00 S ATOM 0 H CYS X 20 0.515 -1.321 0.525 1.00 0.00 H new ATOM 0 HA CYS X 20 0.764 -3.749 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.532 -1.754 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS X 20 2.981 -3.223 0.738 1.00 0.00 H new ATOM 245 N LEU X 21 0.095 -3.921 2.077 1.00 0.00 N ATOM 246 CA LEU X 21 -0.213 -4.884 3.135 1.00 0.00 C ATOM 247 C LEU X 21 -1.051 -6.012 2.549 1.00 0.00 C ATOM 248 O LEU X 21 -0.913 -7.177 2.919 1.00 0.00 O ATOM 249 CB LEU X 21 -0.962 -4.218 4.295 1.00 0.00 C ATOM 250 CG LEU X 21 -0.114 -3.319 5.199 1.00 0.00 C ATOM 251 CD1 LEU X 21 -0.994 -2.586 6.195 1.00 0.00 C ATOM 252 CD2 LEU X 21 0.940 -4.137 5.930 1.00 0.00 C ATOM 0 H LEU X 21 -0.236 -2.972 2.251 1.00 0.00 H new ATOM 0 HA LEU X 21 0.722 -5.281 3.531 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.778 -3.624 3.884 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.413 -4.998 4.908 1.00 0.00 H new ATOM 0 HG LEU X 21 0.391 -2.583 4.573 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -0.375 -1.952 6.830 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -1.715 -1.969 5.659 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -1.525 -3.310 6.813 1.00 0.00 H new ATOM 0 HD21 LEU X 21 1.533 -3.481 6.567 1.00 0.00 H new ATOM 0 HD22 LEU X 21 0.452 -4.895 6.543 1.00 0.00 H new ATOM 0 HD23 LEU X 21 1.592 -4.623 5.204 1.00 0.00 H new ATOM 264 N VAL X 22 -1.904 -5.635 1.607 1.00 0.00 N ATOM 265 CA VAL X 22 -2.771 -6.571 0.912 1.00 0.00 C ATOM 266 C VAL X 22 -1.958 -7.473 -0.023 1.00 0.00 C ATOM 267 O VAL X 22 -2.203 -8.677 -0.119 1.00 0.00 O ATOM 268 CB VAL X 22 -3.830 -5.808 0.089 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.700 -6.767 -0.700 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.678 -4.926 0.993 1.00 0.00 C ATOM 0 H VAL X 22 -2.013 -4.667 1.303 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.267 -7.190 1.660 1.00 0.00 H new ATOM 0 HB VAL X 22 -3.309 -5.167 -0.622 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -5.438 -6.203 -1.271 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -4.077 -7.345 -1.383 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -5.211 -7.443 -0.014 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -5.419 -4.396 0.394 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.185 -5.545 1.733 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -4.038 -4.204 1.501 1.00 0.00 H new ATOM 280 N LYS X 23 -0.995 -6.871 -0.710 1.00 0.00 N ATOM 281 CA LYS X 23 -0.137 -7.593 -1.653 1.00 0.00 C ATOM 282 C LYS X 23 0.779 -8.583 -0.945 1.00 0.00 C ATOM 283 O LYS X 23 0.909 -9.735 -1.364 1.00 0.00 O ATOM 284 CB LYS X 23 0.706 -6.609 -2.469 1.00 0.00 C ATOM 285 CG LYS X 23 -0.095 -5.827 -3.496 1.00 0.00 C ATOM 286 CD LYS X 23 -0.433 -6.690 -4.702 1.00 0.00 C ATOM 287 CE LYS X 23 -1.426 -6.005 -5.626 1.00 0.00 C ATOM 288 NZ LYS X 23 -2.795 -5.979 -5.048 1.00 0.00 N ATOM 0 H LYS X 23 -0.784 -5.876 -0.633 1.00 0.00 H new ATOM 0 HA LYS X 23 -0.792 -8.155 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS X 23 1.191 -5.909 -1.789 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.497 -7.158 -2.979 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -1.014 -5.458 -3.040 1.00 0.00 H new ATOM 0 HG3 LYS X 23 0.474 -4.955 -3.818 1.00 0.00 H new ATOM 0 HD2 LYS X 23 0.479 -6.917 -5.253 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -0.847 -7.640 -4.364 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -1.095 -4.985 -5.822 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -1.447 -6.523 -6.585 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -3.471 -5.660 -5.771 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -3.055 -6.934 -4.728 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -2.818 -5.325 -4.240 1.00 0.00 H new ATOM 302 N GLY X 24 1.426 -8.129 0.112 1.00 0.00 N ATOM 303 CA GLY X 24 2.331 -8.986 0.846 1.00 0.00 C ATOM 304 C GLY X 24 3.563 -8.243 1.308 1.00 0.00 C ATOM 305 O GLY X 24 4.680 -8.759 1.225 1.00 0.00 O ATOM 0 H GLY X 24 1.342 -7.180 0.477 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.814 -9.404 1.710 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.628 -9.824 0.216 1.00 0.00 H new ATOM 309 N TYR X 25 3.357 -7.027 1.796 1.00 0.00 N ATOM 310 CA TYR X 25 4.448 -6.194 2.278 1.00 0.00 C ATOM 311 C TYR X 25 4.032 -5.474 3.550 1.00 0.00 C ATOM 312 O TYR X 25 2.975 -4.849 3.597 1.00 0.00 O ATOM 313 CB TYR X 25 4.850 -5.166 1.217 1.00 0.00 C ATOM 314 CG TYR X 25 5.482 -5.763 -0.017 1.00 0.00 C ATOM 315 CD1 TYR X 25 4.693 -6.292 -1.028 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.861 -5.783 -0.179 1.00 0.00 C ATOM 317 CE1 TYR X 25 5.253 -6.830 -2.163 1.00 0.00 C ATOM 318 CE2 TYR X 25 7.433 -6.322 -1.316 1.00 0.00 C ATOM 319 CZ TYR X 25 6.623 -6.845 -2.304 1.00 0.00 C ATOM 320 OH TYR X 25 7.184 -7.396 -3.432 1.00 0.00 O ATOM 0 H TYR X 25 2.436 -6.594 1.868 1.00 0.00 H new ATOM 0 HA TYR X 25 5.303 -6.837 2.488 1.00 0.00 H new ATOM 0 HB2 TYR X 25 3.966 -4.601 0.921 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.548 -4.456 1.661 1.00 0.00 H new ATOM 0 HD1 TYR X 25 3.618 -6.281 -0.922 1.00 0.00 H new ATOM 0 HD2 TYR X 25 7.495 -5.372 0.593 1.00 0.00 H new ATOM 0 HE1 TYR X 25 4.622 -7.238 -2.939 1.00 0.00 H new ATOM 0 HE2 TYR X 25 8.507 -6.334 -1.431 1.00 0.00 H new ATOM 0 HH TYR X 25 8.160 -7.327 -3.379 1.00 0.00 H new ATOM 330 N ARG X 26 4.871 -5.558 4.571 1.00 0.00 N ATOM 331 CA ARG X 26 4.604 -4.911 5.848 1.00 0.00 C ATOM 332 C ARG X 26 5.086 -3.464 5.835 1.00 0.00 C ATOM 333 O ARG X 26 5.636 -2.970 6.821 1.00 0.00 O ATOM 334 CB ARG X 26 5.296 -5.667 6.985 1.00 0.00 C ATOM 335 CG ARG X 26 4.836 -7.108 7.150 1.00 0.00 C ATOM 336 CD ARG X 26 3.332 -7.214 7.356 1.00 0.00 C ATOM 337 NE ARG X 26 2.850 -6.369 8.447 1.00 0.00 N ATOM 338 CZ ARG X 26 1.594 -6.375 8.889 1.00 0.00 C ATOM 339 NH1 ARG X 26 0.724 -7.260 8.419 1.00 0.00 N ATOM 340 NH2 ARG X 26 1.221 -5.523 9.830 1.00 0.00 N ATOM 0 H ARG X 26 5.751 -6.073 4.539 1.00 0.00 H new ATOM 0 HA ARG X 26 3.526 -4.923 6.010 1.00 0.00 H new ATOM 0 HB2 ARG X 26 6.372 -5.659 6.809 1.00 0.00 H new ATOM 0 HB3 ARG X 26 5.122 -5.133 7.919 1.00 0.00 H new ATOM 0 HG2 ARG X 26 5.121 -7.681 6.268 1.00 0.00 H new ATOM 0 HG3 ARG X 26 5.350 -7.556 8.001 1.00 0.00 H new ATOM 0 HD2 ARG X 26 2.823 -6.935 6.434 1.00 0.00 H new ATOM 0 HD3 ARG X 26 3.070 -8.252 7.563 1.00 0.00 H new ATOM 0 HE ARG X 26 3.514 -5.738 8.896 1.00 0.00 H new ATOM 0 HH11 ARG X 26 1.016 -7.939 7.716 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -0.237 -7.261 8.760 1.00 0.00 H new ATOM 0 HH21 ARG X 26 1.895 -4.862 10.216 1.00 0.00 H new ATOM 0 HH22 ARG X 26 0.259 -5.527 10.169 1.00 0.00 H new ATOM 354 N GLY X 27 4.887 -2.788 4.717 1.00 0.00 N ATOM 355 CA GLY X 27 5.317 -1.413 4.604 1.00 0.00 C ATOM 356 C GLY X 27 5.225 -0.903 3.185 1.00 0.00 C ATOM 357 O GLY X 27 5.409 -1.661 2.230 1.00 0.00 O ATOM 0 H GLY X 27 4.435 -3.167 3.885 1.00 0.00 H new ATOM 0 HA2 GLY X 27 4.705 -0.788 5.254 1.00 0.00 H new ATOM 0 HA3 GLY X 27 6.346 -1.325 4.954 1.00 0.00 H new ATOM 361 N GLY X 28 4.947 0.380 3.046 1.00 0.00 N ATOM 362 CA GLY X 28 4.838 0.978 1.738 1.00 0.00 C ATOM 363 C GLY X 28 4.991 2.480 1.799 1.00 0.00 C ATOM 364 O GLY X 28 4.355 3.143 2.620 1.00 0.00 O ATOM 0 H GLY X 28 4.794 1.023 3.823 1.00 0.00 H new ATOM 0 HA2 GLY X 28 5.601 0.560 1.081 1.00 0.00 H new ATOM 0 HA3 GLY X 28 3.871 0.728 1.302 1.00 0.00 H new ATOM 368 N TYR X 29 5.834 3.016 0.939 1.00 0.00 N ATOM 369 CA TYR X 29 6.074 4.444 0.903 1.00 0.00 C ATOM 370 C TYR X 29 5.983 4.968 -0.527 1.00 0.00 C ATOM 371 O TYR X 29 6.589 4.420 -1.449 1.00 0.00 O ATOM 372 CB TYR X 29 7.441 4.764 1.529 1.00 0.00 C ATOM 373 CG TYR X 29 8.609 3.994 0.936 1.00 0.00 C ATOM 374 CD1 TYR X 29 8.994 2.757 1.451 1.00 0.00 C ATOM 375 CD2 TYR X 29 9.330 4.508 -0.136 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.061 2.061 0.912 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.398 3.817 -0.677 1.00 0.00 C ATOM 378 CZ TYR X 29 10.759 2.596 -0.150 1.00 0.00 C ATOM 379 OH TYR X 29 11.825 1.905 -0.687 1.00 0.00 O ATOM 0 H TYR X 29 6.366 2.481 0.253 1.00 0.00 H new ATOM 0 HA TYR X 29 5.305 4.947 1.488 1.00 0.00 H new ATOM 0 HB2 TYR X 29 7.634 5.831 1.419 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.393 4.557 2.598 1.00 0.00 H new ATOM 0 HD1 TYR X 29 8.451 2.336 2.284 1.00 0.00 H new ATOM 0 HD2 TYR X 29 9.051 5.464 -0.553 1.00 0.00 H new ATOM 0 HE1 TYR X 29 10.346 1.103 1.321 1.00 0.00 H new ATOM 0 HE2 TYR X 29 10.947 4.232 -1.509 1.00 0.00 H new ATOM 0 HH TYR X 29 12.207 2.418 -1.429 1.00 0.00 H new ATOM 389 N CYS X 30 5.215 6.029 -0.710 1.00 0.00 N ATOM 390 CA CYS X 30 5.051 6.616 -2.025 1.00 0.00 C ATOM 391 C CYS X 30 6.237 7.508 -2.352 1.00 0.00 C ATOM 392 O CYS X 30 6.394 8.593 -1.790 1.00 0.00 O ATOM 393 CB CYS X 30 3.751 7.416 -2.112 1.00 0.00 C ATOM 394 SG CYS X 30 2.236 6.420 -1.941 1.00 0.00 S ATOM 0 H CYS X 30 4.698 6.498 0.033 1.00 0.00 H new ATOM 0 HA CYS X 30 5.001 5.807 -2.754 1.00 0.00 H new ATOM 0 HB2 CYS X 30 3.757 8.180 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS X 30 3.723 7.935 -3.070 1.00 0.00 H new ATOM 399 N LYS X 31 7.065 7.044 -3.266 1.00 0.00 N ATOM 400 CA LYS X 31 8.236 7.787 -3.684 1.00 0.00 C ATOM 401 C LYS X 31 8.138 8.036 -5.179 1.00 0.00 C ATOM 402 O LYS X 31 7.840 7.117 -5.940 1.00 0.00 O ATOM 403 CB LYS X 31 9.502 7.003 -3.332 1.00 0.00 C ATOM 404 CG LYS X 31 10.601 7.848 -2.711 1.00 0.00 C ATOM 405 CD LYS X 31 11.337 8.674 -3.749 1.00 0.00 C ATOM 406 CE LYS X 31 12.435 9.510 -3.113 1.00 0.00 C ATOM 407 NZ LYS X 31 13.372 8.684 -2.306 1.00 0.00 N ATOM 0 H LYS X 31 6.946 6.147 -3.737 1.00 0.00 H new ATOM 0 HA LYS X 31 8.287 8.745 -3.166 1.00 0.00 H new ATOM 0 HB2 LYS X 31 9.240 6.202 -2.641 1.00 0.00 H new ATOM 0 HB3 LYS X 31 9.888 6.531 -4.236 1.00 0.00 H new ATOM 0 HG2 LYS X 31 10.169 8.510 -1.960 1.00 0.00 H new ATOM 0 HG3 LYS X 31 11.309 7.200 -2.195 1.00 0.00 H new ATOM 0 HD2 LYS X 31 11.769 8.015 -4.502 1.00 0.00 H new ATOM 0 HD3 LYS X 31 10.632 9.327 -4.264 1.00 0.00 H new ATOM 0 HE2 LYS X 31 12.991 10.031 -3.893 1.00 0.00 H new ATOM 0 HE3 LYS X 31 11.986 10.274 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 14.232 9.232 -2.104 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 12.915 8.414 -1.412 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 13.625 7.827 -2.838 1.00 0.00 H new ATOM 421 N ASN X 32 8.338 9.285 -5.582 1.00 0.00 N ATOM 422 CA ASN X 32 8.228 9.678 -6.985 1.00 0.00 C ATOM 423 C ASN X 32 6.828 9.368 -7.508 1.00 0.00 C ATOM 424 O ASN X 32 6.651 8.975 -8.663 1.00 0.00 O ATOM 425 CB ASN X 32 9.293 8.991 -7.847 1.00 0.00 C ATOM 426 CG ASN X 32 10.693 9.498 -7.563 1.00 0.00 C ATOM 427 OD1 ASN X 32 10.973 10.693 -7.679 1.00 0.00 O ATOM 428 ND2 ASN X 32 11.582 8.593 -7.187 1.00 0.00 N ATOM 0 H ASN X 32 8.579 10.050 -4.952 1.00 0.00 H new ATOM 0 HA ASN X 32 8.400 10.752 -7.049 1.00 0.00 H new ATOM 0 HB2 ASN X 32 9.258 7.916 -7.672 1.00 0.00 H new ATOM 0 HB3 ASN X 32 9.060 9.150 -8.900 1.00 0.00 H new ATOM 0 HD21 ASN X 32 12.540 8.875 -6.981 1.00 0.00 H new ATOM 0 HD22 ASN X 32 11.309 7.614 -7.103 1.00 0.00 H new ATOM 435 N LYS X 33 5.842 9.563 -6.629 1.00 0.00 N ATOM 436 CA LYS X 33 4.429 9.333 -6.937 1.00 0.00 C ATOM 437 C LYS X 33 4.123 7.872 -7.286 1.00 0.00 C ATOM 438 O LYS X 33 3.193 7.594 -8.045 1.00 0.00 O ATOM 439 CB LYS X 33 3.954 10.259 -8.064 1.00 0.00 C ATOM 440 CG LYS X 33 3.566 11.654 -7.590 1.00 0.00 C ATOM 441 CD LYS X 33 4.440 12.734 -8.210 1.00 0.00 C ATOM 442 CE LYS X 33 5.861 12.675 -7.681 1.00 0.00 C ATOM 443 NZ LYS X 33 6.739 13.690 -8.322 1.00 0.00 N ATOM 0 H LYS X 33 6.004 9.888 -5.676 1.00 0.00 H new ATOM 0 HA LYS X 33 3.877 9.566 -6.026 1.00 0.00 H new ATOM 0 HB2 LYS X 33 4.745 10.345 -8.809 1.00 0.00 H new ATOM 0 HB3 LYS X 33 3.098 9.803 -8.560 1.00 0.00 H new ATOM 0 HG2 LYS X 33 2.523 11.844 -7.841 1.00 0.00 H new ATOM 0 HG3 LYS X 33 3.646 11.703 -6.504 1.00 0.00 H new ATOM 0 HD2 LYS X 33 4.450 12.617 -9.294 1.00 0.00 H new ATOM 0 HD3 LYS X 33 4.013 13.714 -7.999 1.00 0.00 H new ATOM 0 HE2 LYS X 33 5.853 12.833 -6.602 1.00 0.00 H new ATOM 0 HE3 LYS X 33 6.271 11.680 -7.855 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 7.700 13.614 -7.931 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 6.769 13.525 -9.348 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 6.363 14.642 -8.135 1.00 0.00 H new ATOM 457 N ILE X 34 4.880 6.939 -6.713 1.00 0.00 N ATOM 458 CA ILE X 34 4.664 5.514 -6.952 1.00 0.00 C ATOM 459 C ILE X 34 4.772 4.740 -5.639 1.00 0.00 C ATOM 460 O ILE X 34 5.656 5.020 -4.825 1.00 0.00 O ATOM 461 CB ILE X 34 5.679 4.936 -7.969 1.00 0.00 C ATOM 462 CG1 ILE X 34 5.594 5.690 -9.300 1.00 0.00 C ATOM 463 CG2 ILE X 34 5.434 3.447 -8.184 1.00 0.00 C ATOM 464 CD1 ILE X 34 6.513 5.145 -10.370 1.00 0.00 C ATOM 0 H ILE X 34 5.651 7.145 -6.078 1.00 0.00 H new ATOM 0 HA ILE X 34 3.664 5.405 -7.371 1.00 0.00 H new ATOM 0 HB ILE X 34 6.682 5.064 -7.563 1.00 0.00 H new ATOM 0 HG12 ILE X 34 4.567 5.653 -9.663 1.00 0.00 H new ATOM 0 HG13 ILE X 34 5.834 6.739 -9.128 1.00 0.00 H new ATOM 0 HG21 ILE X 34 6.157 3.059 -8.902 1.00 0.00 H new ATOM 0 HG22 ILE X 34 5.544 2.920 -7.237 1.00 0.00 H new ATOM 0 HG23 ILE X 34 4.425 3.296 -8.568 1.00 0.00 H new ATOM 0 HD11 ILE X 34 6.396 5.730 -11.282 1.00 0.00 H new ATOM 0 HD12 ILE X 34 7.546 5.207 -10.029 1.00 0.00 H new ATOM 0 HD13 ILE X 34 6.260 4.104 -10.571 1.00 0.00 H new ATOM 476 N CYS X 35 3.870 3.783 -5.431 1.00 0.00 N ATOM 477 CA CYS X 35 3.872 2.980 -4.209 1.00 0.00 C ATOM 478 C CYS X 35 5.084 2.050 -4.185 1.00 0.00 C ATOM 479 O CYS X 35 5.080 0.990 -4.815 1.00 0.00 O ATOM 480 CB CYS X 35 2.578 2.149 -4.091 1.00 0.00 C ATOM 481 SG CYS X 35 2.467 1.138 -2.579 1.00 0.00 S ATOM 0 H CYS X 35 3.130 3.545 -6.091 1.00 0.00 H new ATOM 0 HA CYS X 35 3.926 3.663 -3.361 1.00 0.00 H new ATOM 0 HB2 CYS X 35 1.723 2.824 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.502 1.493 -4.958 1.00 0.00 H new ATOM 486 N HIS X 36 6.108 2.438 -3.441 1.00 0.00 N ATOM 487 CA HIS X 36 7.303 1.622 -3.313 1.00 0.00 C ATOM 488 C HIS X 36 7.246 0.906 -1.978 1.00 0.00 C ATOM 489 O HIS X 36 7.316 1.522 -0.916 1.00 0.00 O ATOM 490 CB HIS X 36 8.569 2.464 -3.453 1.00 0.00 C ATOM 491 CG HIS X 36 8.741 3.023 -4.832 1.00 0.00 C ATOM 492 ND1 HIS X 36 8.859 2.235 -5.956 1.00 0.00 N ATOM 493 CD2 HIS X 36 8.783 4.300 -5.270 1.00 0.00 C ATOM 494 CE1 HIS X 36 8.964 3.003 -7.022 1.00 0.00 C ATOM 495 NE2 HIS X 36 8.920 4.260 -6.634 1.00 0.00 N ATOM 0 H HIS X 36 6.135 3.313 -2.917 1.00 0.00 H new ATOM 0 HA HIS X 36 7.339 0.887 -4.117 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.537 3.283 -2.735 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.436 1.853 -3.202 1.00 0.00 H new ATOM 0 HD2 HIS X 36 8.720 5.188 -4.659 1.00 0.00 H new ATOM 0 HE1 HIS X 36 9.068 2.659 -8.041 1.00 0.00 H new ATOM 0 HE2 HIS X 36 8.978 5.072 -7.248 1.00 0.00 H new ATOM 504 N CYS X 37 7.034 -0.387 -2.050 1.00 0.00 N ATOM 505 CA CYS X 37 6.868 -1.214 -0.868 1.00 0.00 C ATOM 506 C CYS X 37 8.175 -1.666 -0.237 1.00 0.00 C ATOM 507 O CYS X 37 9.239 -1.639 -0.861 1.00 0.00 O ATOM 508 CB CYS X 37 6.041 -2.420 -1.251 1.00 0.00 C ATOM 509 SG CYS X 37 4.537 -1.981 -2.166 1.00 0.00 S ATOM 0 H CYS X 37 6.971 -0.900 -2.929 1.00 0.00 H new ATOM 0 HA CYS X 37 6.373 -0.605 -0.112 1.00 0.00 H new ATOM 0 HB2 CYS X 37 6.647 -3.092 -1.859 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.765 -2.967 -0.349 1.00 0.00 H new ATOM 514 N ARG X 38 8.061 -2.100 1.010 1.00 0.00 N ATOM 515 CA ARG X 38 9.185 -2.594 1.781 1.00 0.00 C ATOM 516 C ARG X 38 8.701 -3.666 2.754 1.00 0.00 C ATOM 517 O ARG X 38 7.529 -3.676 3.130 1.00 0.00 O ATOM 518 CB ARG X 38 9.864 -1.457 2.549 1.00 0.00 C ATOM 519 CG ARG X 38 8.923 -0.667 3.443 1.00 0.00 C ATOM 520 CD ARG X 38 9.684 0.302 4.329 1.00 0.00 C ATOM 521 NE ARG X 38 10.497 -0.388 5.331 1.00 0.00 N ATOM 522 CZ ARG X 38 11.396 0.221 6.102 1.00 0.00 C ATOM 523 NH1 ARG X 38 11.593 1.530 5.986 1.00 0.00 N ATOM 524 NH2 ARG X 38 12.092 -0.471 6.997 1.00 0.00 N ATOM 0 H ARG X 38 7.176 -2.118 1.517 1.00 0.00 H new ATOM 0 HA ARG X 38 9.916 -3.024 1.096 1.00 0.00 H new ATOM 0 HB2 ARG X 38 10.665 -1.873 3.160 1.00 0.00 H new ATOM 0 HB3 ARG X 38 10.328 -0.776 1.835 1.00 0.00 H new ATOM 0 HG2 ARG X 38 8.210 -0.117 2.828 1.00 0.00 H new ATOM 0 HG3 ARG X 38 8.346 -1.353 4.063 1.00 0.00 H new ATOM 0 HD2 ARG X 38 10.327 0.929 3.711 1.00 0.00 H new ATOM 0 HD3 ARG X 38 8.978 0.965 4.830 1.00 0.00 H new ATOM 0 HE ARG X 38 10.368 -1.393 5.446 1.00 0.00 H new ATOM 0 HH11 ARG X 38 11.056 2.068 5.306 1.00 0.00 H new ATOM 0 HH12 ARG X 38 12.282 1.996 6.577 1.00 0.00 H new ATOM 0 HH21 ARG X 38 11.939 -1.475 7.097 1.00 0.00 H new ATOM 0 HH22 ARG X 38 12.779 0.001 7.585 1.00 0.00 H new ATOM 538 N ASP X 39 9.610 -4.557 3.142 1.00 0.00 N ATOM 539 CA ASP X 39 9.312 -5.649 4.074 1.00 0.00 C ATOM 540 C ASP X 39 8.380 -6.685 3.453 1.00 0.00 C ATOM 541 O ASP X 39 7.166 -6.646 3.644 1.00 0.00 O ATOM 542 CB ASP X 39 8.709 -5.130 5.388 1.00 0.00 C ATOM 543 CG ASP X 39 9.673 -4.284 6.197 1.00 0.00 C ATOM 544 OD1 ASP X 39 10.042 -3.176 5.742 1.00 0.00 O ATOM 545 OD2 ASP X 39 10.064 -4.716 7.302 1.00 0.00 O ATOM 0 H ASP X 39 10.578 -4.545 2.820 1.00 0.00 H new ATOM 0 HA ASP X 39 10.265 -6.129 4.297 1.00 0.00 H new ATOM 0 HB2 ASP X 39 7.820 -4.541 5.164 1.00 0.00 H new ATOM 0 HB3 ASP X 39 8.386 -5.978 5.992 1.00 0.00 H new ATOM 550 N LYS X 40 8.967 -7.619 2.726 1.00 0.00 N ATOM 551 CA LYS X 40 8.218 -8.690 2.082 1.00 0.00 C ATOM 552 C LYS X 40 7.821 -9.749 3.110 1.00 0.00 C ATOM 553 O LYS X 40 8.569 -10.008 4.055 1.00 0.00 O ATOM 554 CB LYS X 40 9.073 -9.329 0.982 1.00 0.00 C ATOM 555 CG LYS X 40 8.354 -10.379 0.146 1.00 0.00 C ATOM 556 CD LYS X 40 7.421 -9.743 -0.869 1.00 0.00 C ATOM 557 CE LYS X 40 6.861 -10.773 -1.836 1.00 0.00 C ATOM 558 NZ LYS X 40 6.143 -10.138 -2.973 1.00 0.00 N ATOM 0 H LYS X 40 9.973 -7.659 2.564 1.00 0.00 H new ATOM 0 HA LYS X 40 7.313 -8.273 1.640 1.00 0.00 H new ATOM 0 HB2 LYS X 40 9.435 -8.543 0.320 1.00 0.00 H new ATOM 0 HB3 LYS X 40 9.949 -9.787 1.442 1.00 0.00 H new ATOM 0 HG2 LYS X 40 9.087 -10.998 -0.371 1.00 0.00 H new ATOM 0 HG3 LYS X 40 7.785 -11.039 0.801 1.00 0.00 H new ATOM 0 HD2 LYS X 40 6.601 -9.247 -0.350 1.00 0.00 H new ATOM 0 HD3 LYS X 40 7.957 -8.974 -1.425 1.00 0.00 H new ATOM 0 HE2 LYS X 40 7.674 -11.390 -2.220 1.00 0.00 H new ATOM 0 HE3 LYS X 40 6.181 -11.438 -1.304 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 6.333 -10.671 -3.845 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 5.121 -10.140 -2.782 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 6.472 -9.158 -3.088 1.00 0.00 H new ATOM 572 N PHE X 41 6.652 -10.355 2.926 1.00 0.00 N ATOM 573 CA PHE X 41 6.172 -11.392 3.837 1.00 0.00 C ATOM 574 C PHE X 41 7.136 -12.575 3.851 1.00 0.00 C ATOM 575 O PHE X 41 7.336 -13.193 2.781 1.00 0.00 O ATOM 576 CB PHE X 41 4.780 -11.878 3.417 1.00 0.00 C ATOM 577 CG PHE X 41 3.647 -10.962 3.792 1.00 0.00 C ATOM 578 CD1 PHE X 41 3.882 -9.674 4.246 1.00 0.00 C ATOM 579 CD2 PHE X 41 2.337 -11.400 3.689 1.00 0.00 C ATOM 580 CE1 PHE X 41 2.833 -8.843 4.585 1.00 0.00 C ATOM 581 CE2 PHE X 41 1.285 -10.573 4.028 1.00 0.00 C ATOM 582 CZ PHE X 41 1.533 -9.292 4.476 1.00 0.00 C ATOM 583 OXT PHE X 41 7.695 -12.884 4.922 1.00 0.00 O ATOM 0 H PHE X 41 6.018 -10.147 2.154 1.00 0.00 H new ATOM 0 HA PHE X 41 6.113 -10.961 4.837 1.00 0.00 H new ATOM 0 HB2 PHE X 41 4.771 -12.018 2.336 1.00 0.00 H new ATOM 0 HB3 PHE X 41 4.602 -12.855 3.867 1.00 0.00 H new ATOM 0 HD1 PHE X 41 4.897 -9.316 4.336 1.00 0.00 H new ATOM 0 HD2 PHE X 41 2.136 -12.402 3.339 1.00 0.00 H new ATOM 0 HE1 PHE X 41 3.030 -7.841 4.936 1.00 0.00 H new ATOM 0 HE2 PHE X 41 0.269 -10.928 3.943 1.00 0.00 H new ATOM 0 HZ PHE X 41 0.712 -8.642 4.741 1.00 0.00 H new TER 593 PHE X 41