USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 : A 1 ALA N :NH3+ 174:sc= 0.352 (180deg=0.349) USER MOD Single : A 2 THR OG1 : rot 142:sc= 0.441 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.308 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc=-0.00322 K(o=-0.0032,f=-1.8!) USER MOD Single : A 14 SER OG : rot 180:sc= 0.19 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.81 K(o=0.81,f=-7.2!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00194 K(o=-0.0019,f=-1.6!) USER MOD Single : A 40 ASN : amide:sc= 0.0901 K(o=0.09,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.989 -1.062 -8.706 1.00 0.00 N ATOM 2 CA ALA A 1 2.613 -0.981 -7.350 1.00 25.00 C ATOM 3 C ALA A 1 2.444 -2.310 -6.629 1.00 25.00 C ATOM 4 O ALA A 1 1.974 -3.253 -7.247 1.00 25.00 O ATOM 5 CB ALA A 1 1.980 0.189 -6.532 1.00 25.00 C ATOM 0 H1 ALA A 1 2.015 -0.125 -9.157 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.516 -1.742 -9.290 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.001 -1.375 -8.616 1.00 0.00 H new ATOM 0 HA ALA A 1 3.679 -0.777 -7.453 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.444 0.237 -5.547 1.00 25.00 H new ATOM 0 HB2 ALA A 1 2.145 1.130 -7.056 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.909 0.018 -6.421 1.00 25.00 H new ATOM 13 N THR A 2 2.797 -2.392 -5.351 1.00 25.00 N ATOM 14 CA THR A 2 2.651 -3.639 -4.590 1.00 25.00 C ATOM 15 C THR A 2 1.605 -3.491 -3.489 1.00 25.00 C ATOM 16 O THR A 2 1.273 -2.377 -3.075 1.00 25.00 O ATOM 17 CB THR A 2 4.001 -4.094 -3.958 1.00 25.00 C ATOM 18 OG1 THR A 2 3.797 -5.336 -3.286 1.00 25.00 O ATOM 19 CG2 THR A 2 4.523 -3.084 -2.933 1.00 25.00 C ATOM 0 H THR A 2 3.186 -1.615 -4.817 1.00 25.00 H new ATOM 0 HA THR A 2 2.325 -4.401 -5.298 1.00 25.00 H new ATOM 0 HB THR A 2 4.732 -4.183 -4.762 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.579 -5.912 -3.418 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.465 -3.441 -2.518 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.682 -2.121 -3.419 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.794 -2.969 -2.131 1.00 25.00 H new ATOM 27 N CYS A 3 1.079 -4.625 -3.055 1.00 25.00 N ATOM 28 CA CYS A 3 0.096 -4.716 -1.983 1.00 25.00 C ATOM 29 C CYS A 3 0.774 -5.329 -0.741 1.00 25.00 C ATOM 30 O CYS A 3 0.138 -5.556 0.283 1.00 25.00 O ATOM 31 CB CYS A 3 -1.074 -5.588 -2.472 1.00 25.00 C ATOM 32 SG CYS A 3 -2.531 -5.629 -1.382 1.00 25.00 S ATOM 0 H CYS A 3 1.329 -5.532 -3.448 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.290 -3.733 -1.713 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.386 -5.230 -3.453 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.713 -6.608 -2.605 1.00 25.00 H new ATOM 37 N ASP A 4 2.060 -5.628 -0.867 1.00 25.00 N ATOM 38 CA ASP A 4 2.826 -6.286 0.195 1.00 25.00 C ATOM 39 C ASP A 4 3.187 -5.390 1.363 1.00 25.00 C ATOM 40 O ASP A 4 3.306 -4.176 1.228 1.00 25.00 O ATOM 41 CB ASP A 4 4.149 -6.804 -0.362 1.00 25.00 C ATOM 42 CG ASP A 4 3.965 -7.987 -1.269 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.256 -8.929 -0.854 1.00 25.00 O ATOM 44 OD2 ASP A 4 4.485 -7.966 -2.402 1.00 25.00 O ATOM 0 H ASP A 4 2.605 -5.424 -1.705 1.00 25.00 H new ATOM 0 HA ASP A 4 2.168 -7.077 0.555 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.648 -6.004 -0.909 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.804 -7.081 0.464 1.00 25.00 H new ATOM 49 N LEU A 5 3.514 -6.033 2.477 1.00 25.00 N ATOM 50 CA LEU A 5 4.072 -5.362 3.651 1.00 25.00 C ATOM 51 C LEU A 5 5.589 -5.498 3.582 1.00 25.00 C ATOM 52 O LEU A 5 6.278 -5.826 4.540 1.00 25.00 O ATOM 53 CB LEU A 5 3.506 -5.970 4.941 1.00 25.00 C ATOM 54 CG LEU A 5 3.693 -7.501 5.110 1.00 25.00 C ATOM 55 CD1 LEU A 5 4.086 -7.853 6.537 1.00 25.00 C ATOM 56 CD2 LEU A 5 2.416 -8.265 4.733 1.00 25.00 C ATOM 0 H LEU A 5 3.400 -7.040 2.595 1.00 25.00 H new ATOM 0 HA LEU A 5 3.799 -4.307 3.659 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.973 -5.471 5.790 1.00 25.00 H new ATOM 0 HB3 LEU A 5 2.440 -5.747 4.987 1.00 25.00 H new ATOM 0 HG LEU A 5 4.496 -7.799 4.435 1.00 25.00 H new ATOM 0 HD11 LEU A 5 4.210 -8.932 6.625 1.00 25.00 H new ATOM 0 HD12 LEU A 5 5.024 -7.359 6.788 1.00 25.00 H new ATOM 0 HD13 LEU A 5 3.306 -7.521 7.222 1.00 25.00 H new ATOM 0 HD21 LEU A 5 2.580 -9.335 4.862 1.00 25.00 H new ATOM 0 HD22 LEU A 5 1.596 -7.943 5.376 1.00 25.00 H new ATOM 0 HD23 LEU A 5 2.163 -8.060 3.693 1.00 25.00 H new ATOM 68 N LEU A 6 6.069 -5.246 2.389 1.00 25.00 N ATOM 69 CA LEU A 6 7.480 -5.387 2.051 1.00 25.00 C ATOM 70 C LEU A 6 8.243 -4.176 2.549 1.00 25.00 C ATOM 71 O LEU A 6 9.397 -4.253 2.945 1.00 25.00 O ATOM 72 CB LEU A 6 7.637 -5.514 0.530 1.00 25.00 C ATOM 73 CG LEU A 6 9.060 -5.744 -0.012 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.656 -7.059 0.500 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.016 -5.758 -1.538 1.00 25.00 C ATOM 0 H LEU A 6 5.490 -4.933 1.610 1.00 25.00 H new ATOM 0 HA LEU A 6 7.879 -6.283 2.526 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.009 -6.339 0.193 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.243 -4.606 0.072 1.00 25.00 H new ATOM 0 HG LEU A 6 9.697 -4.933 0.342 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.660 -7.185 0.096 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.703 -7.037 1.589 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.029 -7.891 0.181 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.020 -5.920 -1.929 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.361 -6.561 -1.876 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.636 -4.803 -1.900 1.00 25.00 H new ATOM 87 N SER A 7 7.560 -3.044 2.524 1.00 25.00 N ATOM 88 CA SER A 7 8.160 -1.765 2.903 1.00 25.00 C ATOM 89 C SER A 7 8.086 -1.467 4.387 1.00 25.00 C ATOM 90 O SER A 7 8.345 -0.348 4.826 1.00 25.00 O ATOM 91 CB SER A 7 7.444 -0.654 2.158 1.00 25.00 C ATOM 92 OG SER A 7 7.428 -0.923 0.765 1.00 25.00 O ATOM 0 H SER A 7 6.581 -2.980 2.244 1.00 25.00 H new ATOM 0 HA SER A 7 9.217 -1.827 2.643 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.423 -0.558 2.528 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.941 0.298 2.345 1.00 25.00 H new ATOM 0 HG SER A 7 6.962 -0.199 0.297 1.00 25.00 H new ATOM 98 N GLY A 8 7.676 -2.462 5.147 1.00 25.00 N ATOM 99 CA GLY A 8 7.440 -2.282 6.557 1.00 25.00 C ATOM 100 C GLY A 8 5.946 -2.327 6.695 1.00 25.00 C ATOM 101 O GLY A 8 5.283 -3.274 6.283 1.00 25.00 O ATOM 0 H GLY A 8 7.500 -3.407 4.805 1.00 25.00 H new ATOM 0 HA2 GLY A 8 7.917 -3.068 7.143 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.843 -1.332 6.909 1.00 25.00 H new ATOM 105 N THR A 9 5.423 -1.287 7.302 1.00 25.00 N ATOM 106 CA THR A 9 4.008 -1.097 7.476 1.00 25.00 C ATOM 107 C THR A 9 3.183 -1.238 6.213 1.00 25.00 C ATOM 108 O THR A 9 3.669 -1.220 5.085 1.00 25.00 O ATOM 109 CB THR A 9 3.750 0.258 8.149 1.00 25.00 C ATOM 110 OG1 THR A 9 2.538 0.866 7.697 1.00 25.00 O ATOM 111 CG2 THR A 9 4.895 1.261 7.937 1.00 25.00 C ATOM 0 H THR A 9 5.986 -0.534 7.697 1.00 25.00 H new ATOM 0 HA THR A 9 3.672 -1.913 8.116 1.00 25.00 H new ATOM 0 HB THR A 9 3.672 0.026 9.211 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.413 1.725 8.152 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.654 2.199 8.436 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.817 0.855 8.354 1.00 25.00 H new ATOM 0 HG23 THR A 9 5.028 1.441 6.870 1.00 25.00 H new ATOM 119 N GLY A 10 1.906 -1.436 6.465 1.00 25.00 N ATOM 120 CA GLY A 10 0.963 -1.767 5.405 1.00 25.00 C ATOM 121 C GLY A 10 0.459 -3.189 5.533 1.00 25.00 C ATOM 122 O GLY A 10 -0.125 -3.748 4.608 1.00 25.00 O ATOM 0 H GLY A 10 1.492 -1.374 7.395 1.00 25.00 H new ATOM 0 HA2 GLY A 10 0.120 -1.077 5.438 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.444 -1.636 4.435 1.00 25.00 H new ATOM 126 N VAL A 11 0.687 -3.779 6.703 1.00 25.00 N ATOM 127 CA VAL A 11 0.257 -5.143 7.000 1.00 25.00 C ATOM 128 C VAL A 11 -1.239 -5.275 6.775 1.00 25.00 C ATOM 129 O VAL A 11 -1.728 -6.251 6.208 1.00 25.00 O ATOM 130 CB VAL A 11 0.628 -5.502 8.449 1.00 25.00 C ATOM 131 CG1 VAL A 11 0.299 -6.968 8.761 1.00 25.00 C ATOM 132 CG2 VAL A 11 2.121 -5.216 8.713 1.00 25.00 C ATOM 0 H VAL A 11 1.176 -3.324 7.474 1.00 25.00 H new ATOM 0 HA VAL A 11 0.766 -5.837 6.332 1.00 25.00 H new ATOM 0 HB VAL A 11 0.030 -4.876 9.111 1.00 25.00 H new ATOM 0 HG11 VAL A 11 0.573 -7.191 9.792 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -0.769 -7.138 8.624 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.859 -7.618 8.089 1.00 25.00 H new ATOM 0 HG21 VAL A 11 2.365 -5.476 9.743 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.731 -5.812 8.034 1.00 25.00 H new ATOM 0 HG23 VAL A 11 2.323 -4.158 8.548 1.00 25.00 H new ATOM 142 N LYS A 12 -1.947 -4.211 7.102 1.00 25.00 N ATOM 143 CA LYS A 12 -3.315 -4.051 6.680 1.00 25.00 C ATOM 144 C LYS A 12 -3.227 -3.650 5.209 1.00 25.00 C ATOM 145 O LYS A 12 -2.908 -2.507 4.896 1.00 25.00 O ATOM 146 CB LYS A 12 -3.968 -2.947 7.499 1.00 25.00 C ATOM 147 CG LYS A 12 -4.271 -3.318 8.962 1.00 25.00 C ATOM 148 CD LYS A 12 -5.373 -4.380 9.089 1.00 25.00 C ATOM 149 CE LYS A 12 -5.734 -4.616 10.561 1.00 25.00 C ATOM 150 NZ LYS A 12 -6.806 -5.668 10.724 1.00 25.00 N ATOM 0 H LYS A 12 -1.588 -3.440 7.665 1.00 25.00 H new ATOM 0 HA LYS A 12 -3.910 -4.954 6.816 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.317 -2.073 7.488 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -4.899 -2.656 7.013 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.361 -3.687 9.435 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -4.572 -2.422 9.505 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.258 -4.060 8.540 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.038 -5.314 8.638 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -4.842 -4.921 11.108 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.075 -3.680 11.004 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.018 -5.794 11.734 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -7.667 -5.366 10.225 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.472 -6.569 10.325 1.00 25.00 H new ATOM 164 N HIS A 13 -3.471 -4.603 4.318 1.00 25.00 N ATOM 165 CA HIS A 13 -3.274 -4.411 2.868 1.00 25.00 C ATOM 166 C HIS A 13 -4.147 -3.339 2.208 1.00 25.00 C ATOM 167 O HIS A 13 -3.956 -3.013 1.036 1.00 25.00 O ATOM 168 CB HIS A 13 -3.458 -5.745 2.144 1.00 25.00 C ATOM 169 CG HIS A 13 -2.280 -6.664 2.272 1.00 25.00 C ATOM 170 ND1 HIS A 13 -2.049 -7.749 1.420 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.226 -6.674 3.133 1.00 25.00 C ATOM 172 CE1 HIS A 13 -0.918 -8.343 1.784 1.00 25.00 C ATOM 173 NE2 HIS A 13 -0.417 -7.717 2.812 1.00 25.00 N ATOM 0 H HIS A 13 -3.810 -5.532 4.569 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.255 -4.036 2.771 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -4.343 -6.244 2.539 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -3.645 -5.553 1.088 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -2.650 -8.036 0.647 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.061 -5.971 3.936 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -0.483 -9.207 1.305 1.00 25.00 H new ATOM 182 N SER A 14 -5.014 -2.706 2.983 1.00 25.00 N ATOM 183 CA SER A 14 -5.764 -1.539 2.530 1.00 25.00 C ATOM 184 C SER A 14 -4.831 -0.386 2.178 1.00 25.00 C ATOM 185 O SER A 14 -5.204 0.553 1.483 1.00 25.00 O ATOM 186 CB SER A 14 -6.712 -1.106 3.641 1.00 25.00 C ATOM 187 OG SER A 14 -6.754 -2.105 4.653 1.00 25.00 O ATOM 0 H SER A 14 -5.219 -2.984 3.943 1.00 25.00 H new ATOM 0 HA SER A 14 -6.323 -1.806 1.633 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.381 -0.158 4.066 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.711 -0.942 3.237 1.00 25.00 H new ATOM 0 HG SER A 14 -7.363 -1.822 5.367 1.00 25.00 H new ATOM 193 N ALA A 15 -3.597 -0.510 2.629 1.00 25.00 N ATOM 194 CA ALA A 15 -2.545 0.432 2.342 1.00 25.00 C ATOM 195 C ALA A 15 -2.348 0.667 0.842 1.00 25.00 C ATOM 196 O ALA A 15 -2.058 1.776 0.420 1.00 25.00 O ATOM 197 CB ALA A 15 -1.242 -0.041 2.984 1.00 25.00 C ATOM 0 H ALA A 15 -3.297 -1.287 3.217 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.843 1.390 2.768 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.448 0.673 2.765 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.375 -0.117 4.063 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -0.972 -1.018 2.582 1.00 25.00 H new ATOM 203 N CYS A 16 -2.539 -0.369 0.038 1.00 25.00 N ATOM 204 CA CYS A 16 -2.424 -0.231 -1.414 1.00 25.00 C ATOM 205 C CYS A 16 -3.461 0.727 -1.962 1.00 25.00 C ATOM 206 O CYS A 16 -3.167 1.620 -2.758 1.00 25.00 O ATOM 207 CB CYS A 16 -2.570 -1.602 -2.085 1.00 25.00 C ATOM 208 SG CYS A 16 -3.432 -1.578 -3.697 1.00 25.00 S ATOM 0 H CYS A 16 -2.773 -1.309 0.359 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.438 0.178 -1.636 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.577 -2.030 -2.226 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.110 -2.266 -1.410 1.00 25.00 H new ATOM 213 N ALA A 17 -4.675 0.555 -1.485 1.00 25.00 N ATOM 214 CA ALA A 17 -5.791 1.383 -1.918 1.00 25.00 C ATOM 215 C ALA A 17 -5.538 2.823 -1.517 1.00 25.00 C ATOM 216 O ALA A 17 -5.762 3.753 -2.287 1.00 25.00 O ATOM 217 CB ALA A 17 -7.108 0.871 -1.316 1.00 25.00 C ATOM 0 H ALA A 17 -4.920 -0.154 -0.793 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.878 1.329 -3.003 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.931 1.502 -1.651 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.282 -0.155 -1.641 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.047 0.901 -0.228 1.00 25.00 H new ATOM 223 N ALA A 18 -5.020 2.981 -0.314 1.00 25.00 N ATOM 224 CA ALA A 18 -4.703 4.297 0.222 1.00 25.00 C ATOM 225 C ALA A 18 -3.578 4.963 -0.561 1.00 25.00 C ATOM 226 O ALA A 18 -3.610 6.153 -0.817 1.00 25.00 O ATOM 227 CB ALA A 18 -4.339 4.186 1.707 1.00 25.00 C ATOM 0 H ALA A 18 -4.807 2.209 0.318 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.587 4.926 0.121 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.103 5.175 2.099 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.182 3.769 2.258 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.472 3.535 1.822 1.00 25.00 H new ATOM 233 N HIS A 19 -2.600 4.179 -0.973 1.00 25.00 N ATOM 234 CA HIS A 19 -1.480 4.692 -1.724 1.00 25.00 C ATOM 235 C HIS A 19 -1.953 5.290 -3.040 1.00 25.00 C ATOM 236 O HIS A 19 -1.413 6.280 -3.517 1.00 25.00 O ATOM 237 CB HIS A 19 -0.435 3.604 -1.978 1.00 25.00 C ATOM 238 CG HIS A 19 0.882 4.147 -2.436 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.855 4.645 -1.565 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.416 4.306 -3.677 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.890 5.071 -2.279 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.646 4.876 -3.547 1.00 25.00 N ATOM 0 H HIS A 19 -2.563 3.175 -0.796 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.010 5.476 -1.130 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.286 3.032 -1.062 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.816 2.911 -2.729 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.944 4.027 -4.608 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.791 5.509 -1.875 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.274 5.112 -4.315 1.00 25.00 H new ATOM 251 N CYS A 20 -2.983 4.688 -3.611 1.00 25.00 N ATOM 252 CA CYS A 20 -3.582 5.193 -4.837 1.00 25.00 C ATOM 253 C CYS A 20 -4.458 6.416 -4.563 1.00 25.00 C ATOM 254 O CYS A 20 -4.424 7.383 -5.316 1.00 25.00 O ATOM 255 CB CYS A 20 -4.414 4.097 -5.481 1.00 25.00 C ATOM 256 SG CYS A 20 -3.433 2.627 -5.922 1.00 25.00 S ATOM 0 H CYS A 20 -3.424 3.845 -3.244 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.782 5.496 -5.512 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.211 3.804 -4.797 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.892 4.491 -6.378 1.00 25.00 H new ATOM 261 N LEU A 21 -5.204 6.389 -3.464 1.00 25.00 N ATOM 262 CA LEU A 21 -6.050 7.522 -3.067 1.00 25.00 C ATOM 263 C LEU A 21 -5.205 8.782 -2.875 1.00 25.00 C ATOM 264 O LEU A 21 -5.620 9.874 -3.233 1.00 25.00 O ATOM 265 CB LEU A 21 -6.778 7.212 -1.749 1.00 25.00 C ATOM 266 CG LEU A 21 -8.028 6.323 -1.757 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.449 6.017 -0.319 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.184 6.994 -2.487 1.00 25.00 C ATOM 0 H LEU A 21 -5.244 5.594 -2.826 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.779 7.688 -3.860 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.054 6.748 -1.079 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.060 8.165 -1.302 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.781 5.400 -2.282 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.337 5.385 -0.327 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.639 5.499 0.195 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.671 6.949 0.201 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.053 6.337 -2.474 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.431 7.933 -1.991 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.896 7.193 -3.519 1.00 25.00 H new ATOM 280 N LEU A 22 -3.995 8.614 -2.361 1.00 25.00 N ATOM 281 CA LEU A 22 -3.066 9.734 -2.157 1.00 25.00 C ATOM 282 C LEU A 22 -2.629 10.394 -3.467 1.00 25.00 C ATOM 283 O LEU A 22 -2.208 11.542 -3.470 1.00 25.00 O ATOM 284 CB LEU A 22 -1.816 9.253 -1.405 1.00 25.00 C ATOM 285 CG LEU A 22 -1.988 8.970 0.097 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.744 8.251 0.623 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.211 10.258 0.891 1.00 25.00 C ATOM 0 H LEU A 22 -3.625 7.708 -2.073 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.606 10.479 -1.573 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.458 8.343 -1.885 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -1.036 10.005 -1.524 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.869 8.341 0.225 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.863 8.049 1.687 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.614 7.310 0.088 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.132 8.880 0.469 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.328 10.018 1.948 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.353 10.918 0.762 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -3.110 10.757 0.530 1.00 25.00 H new ATOM 299 N ARG A 23 -2.757 9.688 -4.585 1.00 25.00 N ATOM 300 CA ARG A 23 -2.434 10.270 -5.896 1.00 25.00 C ATOM 301 C ARG A 23 -3.641 10.989 -6.484 1.00 25.00 C ATOM 302 O ARG A 23 -3.597 11.450 -7.618 1.00 25.00 O ATOM 303 CB ARG A 23 -2.013 9.192 -6.893 1.00 25.00 C ATOM 304 CG ARG A 23 -0.870 8.303 -6.443 1.00 25.00 C ATOM 305 CD ARG A 23 -0.188 7.685 -7.662 1.00 25.00 C ATOM 306 NE ARG A 23 -1.171 7.082 -8.581 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.924 6.675 -9.820 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.268 6.748 -10.361 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.905 6.193 -10.526 1.00 25.00 N ATOM 0 H ARG A 23 -3.078 8.721 -4.618 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.615 10.970 -5.732 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.877 8.563 -7.109 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.729 9.676 -7.827 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.150 8.884 -5.867 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.244 7.518 -5.786 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.383 8.450 -8.188 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.522 6.925 -7.337 1.00 25.00 H new ATOM 0 HE ARG A 23 -2.123 6.968 -8.234 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.048 7.129 -9.826 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.415 6.424 -11.317 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.841 6.134 -10.125 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.738 5.874 -11.480 1.00 25.00 H new ATOM 323 N GLY A 24 -4.739 11.005 -5.745 1.00 25.00 N ATOM 324 CA GLY A 24 -5.970 11.595 -6.240 1.00 25.00 C ATOM 325 C GLY A 24 -6.792 10.627 -7.069 1.00 25.00 C ATOM 326 O GLY A 24 -7.753 11.037 -7.709 1.00 25.00 O ATOM 0 H GLY A 24 -4.802 10.617 -4.804 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.567 11.942 -5.396 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.731 12.471 -6.843 1.00 25.00 H new ATOM 330 N ASN A 25 -6.431 9.348 -7.058 1.00 25.00 N ATOM 331 CA ASN A 25 -7.189 8.323 -7.789 1.00 25.00 C ATOM 332 C ASN A 25 -8.387 7.909 -6.953 1.00 25.00 C ATOM 333 O ASN A 25 -8.414 8.146 -5.751 1.00 25.00 O ATOM 334 CB ASN A 25 -6.337 7.071 -8.051 1.00 25.00 C ATOM 335 CG ASN A 25 -5.146 7.342 -8.932 1.00 25.00 C ATOM 336 OD1 ASN A 25 -4.044 6.875 -8.648 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.341 8.067 -9.999 1.00 25.00 N ATOM 0 H ASN A 25 -5.620 8.991 -6.553 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.495 8.748 -8.745 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.993 6.667 -7.099 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.959 6.306 -8.516 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.565 8.264 -10.631 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.270 8.437 -10.201 1.00 25.00 H new ATOM 344 N ARG A 26 -9.351 7.231 -7.568 1.00 25.00 N ATOM 345 CA ARG A 26 -10.532 6.743 -6.847 1.00 25.00 C ATOM 346 C ARG A 26 -10.167 5.712 -5.777 1.00 25.00 C ATOM 347 O ARG A 26 -10.980 5.395 -4.921 1.00 25.00 O ATOM 348 CB ARG A 26 -11.584 6.101 -7.780 1.00 25.00 C ATOM 349 CG ARG A 26 -11.980 6.846 -9.078 1.00 25.00 C ATOM 350 CD ARG A 26 -12.122 8.361 -8.952 1.00 25.00 C ATOM 351 NE ARG A 26 -11.030 9.004 -9.698 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.377 10.099 -9.334 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.682 10.775 -8.254 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.385 10.506 -10.064 1.00 25.00 N ATOM 0 H ARG A 26 -9.342 7.005 -8.563 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.958 7.632 -6.382 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -11.216 5.115 -8.064 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -12.492 5.947 -7.197 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -11.232 6.631 -9.841 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -12.926 6.439 -9.435 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -13.087 8.683 -9.343 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -12.088 8.657 -7.904 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.749 8.568 -10.576 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.448 10.464 -7.657 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.153 11.613 -8.010 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.120 9.986 -10.901 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.870 11.346 -9.801 1.00 25.00 H new ATOM 368 N GLY A 27 -8.971 5.143 -5.869 1.00 25.00 N ATOM 369 CA GLY A 27 -8.530 4.144 -4.912 1.00 25.00 C ATOM 370 C GLY A 27 -7.746 3.106 -5.675 1.00 25.00 C ATOM 371 O GLY A 27 -7.370 3.358 -6.815 1.00 25.00 O ATOM 0 H GLY A 27 -8.291 5.359 -6.598 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.912 4.600 -4.138 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.384 3.689 -4.411 1.00 25.00 H new ATOM 375 N GLY A 28 -7.499 1.951 -5.077 1.00 25.00 N ATOM 376 CA GLY A 28 -6.784 0.884 -5.757 1.00 25.00 C ATOM 377 C GLY A 28 -7.252 -0.450 -5.228 1.00 25.00 C ATOM 378 O GLY A 28 -7.954 -0.482 -4.222 1.00 25.00 O ATOM 0 H GLY A 28 -7.783 1.729 -4.123 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -6.957 0.943 -6.832 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.711 0.993 -5.601 1.00 25.00 H new ATOM 382 N TYR A 29 -6.892 -1.536 -5.894 1.00 25.00 N ATOM 383 CA TYR A 29 -7.256 -2.863 -5.464 1.00 25.00 C ATOM 384 C TYR A 29 -6.054 -3.774 -5.612 1.00 25.00 C ATOM 385 O TYR A 29 -5.109 -3.438 -6.327 1.00 25.00 O ATOM 386 CB TYR A 29 -8.467 -3.389 -6.240 1.00 25.00 C ATOM 387 CG TYR A 29 -8.265 -3.486 -7.739 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.517 -2.379 -8.579 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.833 -4.692 -8.333 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.352 -2.478 -9.985 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.668 -4.792 -9.740 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.934 -3.688 -10.551 1.00 25.00 C ATOM 393 OH TYR A 29 -7.785 -3.793 -11.910 1.00 25.00 O ATOM 0 H TYR A 29 -6.337 -1.514 -6.750 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.552 -2.835 -4.415 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.726 -4.376 -5.857 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.318 -2.738 -6.043 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.840 -1.444 -8.145 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.625 -5.549 -7.710 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.548 -1.623 -10.616 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.337 -5.721 -10.181 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.488 -4.699 -12.137 1.00 25.00 H new ATOM 403 N CYS A 30 -6.071 -4.905 -4.920 1.00 25.00 N ATOM 404 CA CYS A 30 -4.961 -5.844 -4.968 1.00 25.00 C ATOM 405 C CYS A 30 -5.313 -7.086 -5.770 1.00 25.00 C ATOM 406 O CYS A 30 -6.319 -7.737 -5.514 1.00 25.00 O ATOM 407 CB CYS A 30 -4.551 -6.265 -3.558 1.00 25.00 C ATOM 408 SG CYS A 30 -4.029 -4.868 -2.518 1.00 25.00 S ATOM 0 H CYS A 30 -6.842 -5.194 -4.318 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.132 -5.333 -5.457 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.388 -6.773 -3.079 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.736 -6.986 -3.623 1.00 25.00 H new ATOM 413 N ASN A 31 -4.443 -7.433 -6.702 1.00 25.00 N ATOM 414 CA ASN A 31 -4.568 -8.675 -7.455 1.00 25.00 C ATOM 415 C ASN A 31 -4.029 -9.794 -6.575 1.00 25.00 C ATOM 416 O ASN A 31 -3.248 -9.540 -5.657 1.00 25.00 O ATOM 417 CB ASN A 31 -3.741 -8.616 -8.749 1.00 25.00 C ATOM 418 CG ASN A 31 -4.340 -7.699 -9.781 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.511 -7.390 -9.742 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.542 -7.283 -10.724 1.00 25.00 N ATOM 0 H ASN A 31 -3.634 -6.868 -6.959 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.611 -8.841 -7.724 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.731 -8.281 -8.514 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.655 -9.619 -9.167 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.898 -6.676 -11.462 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.562 -7.564 -10.723 1.00 25.00 H new ATOM 427 N GLY A 32 -4.365 -11.036 -6.909 1.00 25.00 N ATOM 428 CA GLY A 32 -3.891 -12.190 -6.149 1.00 25.00 C ATOM 429 C GLY A 32 -2.394 -12.468 -6.212 1.00 25.00 C ATOM 430 O GLY A 32 -1.926 -13.431 -5.629 1.00 25.00 O ATOM 0 H GLY A 32 -4.964 -11.270 -7.701 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.170 -12.050 -5.105 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.419 -13.075 -6.504 1.00 25.00 H new ATOM 434 N ARG A 33 -1.638 -11.611 -6.891 1.00 25.00 N ATOM 435 CA ARG A 33 -0.196 -11.707 -6.956 1.00 25.00 C ATOM 436 C ARG A 33 0.464 -10.556 -6.200 1.00 25.00 C ATOM 437 O ARG A 33 1.594 -10.194 -6.486 1.00 25.00 O ATOM 438 CB ARG A 33 0.298 -11.765 -8.408 1.00 25.00 C ATOM 439 CG ARG A 33 -0.138 -13.020 -9.154 1.00 25.00 C ATOM 440 CD ARG A 33 0.617 -13.151 -10.473 1.00 25.00 C ATOM 441 NE ARG A 33 0.248 -14.380 -11.197 1.00 25.00 N ATOM 442 CZ ARG A 33 0.817 -14.811 -12.319 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.789 -14.157 -12.907 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.400 -15.923 -12.857 1.00 25.00 N ATOM 0 H ARG A 33 -2.020 -10.824 -7.415 1.00 25.00 H new ATOM 0 HA ARG A 33 0.093 -12.640 -6.472 1.00 25.00 H new ATOM 0 HB2 ARG A 33 -0.070 -10.889 -8.943 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.387 -11.709 -8.415 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.045 -13.899 -8.536 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.210 -12.982 -9.345 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.407 -12.284 -11.099 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.690 -13.152 -10.279 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.505 -14.946 -10.806 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.134 -13.286 -12.505 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.200 -14.520 -13.767 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.354 -16.451 -12.417 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.828 -16.265 -13.718 1.00 25.00 H new ATOM 458 N ALA A 34 -0.290 -9.969 -5.272 1.00 25.00 N ATOM 459 CA ALA A 34 0.162 -8.877 -4.406 1.00 25.00 C ATOM 460 C ALA A 34 0.537 -7.647 -5.214 1.00 25.00 C ATOM 461 O ALA A 34 1.320 -6.805 -4.794 1.00 25.00 O ATOM 462 CB ALA A 34 1.315 -9.328 -3.496 1.00 25.00 C ATOM 0 H ALA A 34 -1.256 -10.245 -5.096 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.673 -8.600 -3.763 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.628 -8.496 -2.866 1.00 25.00 H new ATOM 0 HB2 ALA A 34 0.981 -10.153 -2.867 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.155 -9.655 -4.108 1.00 25.00 H new ATOM 468 N ILE A 35 -0.107 -7.521 -6.356 1.00 25.00 N ATOM 469 CA ILE A 35 0.070 -6.340 -7.197 1.00 25.00 C ATOM 470 C ILE A 35 -1.044 -5.394 -6.849 1.00 25.00 C ATOM 471 O ILE A 35 -2.178 -5.795 -6.665 1.00 25.00 O ATOM 472 CB ILE A 35 0.018 -6.650 -8.698 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.048 -7.745 -9.025 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.283 -5.354 -9.550 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.168 -8.059 -10.488 1.00 25.00 C ATOM 0 H ILE A 35 -0.756 -8.214 -6.728 1.00 25.00 H new ATOM 0 HA ILE A 35 1.058 -5.920 -7.008 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.979 -7.009 -8.955 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.023 -7.434 -8.650 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.776 -8.655 -8.490 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.241 -5.601 -10.611 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.476 -4.606 -9.321 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.269 -4.956 -9.309 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.914 -8.840 -10.632 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.205 -8.402 -10.867 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.472 -7.163 -11.029 1.00 25.00 H new ATOM 487 N CYS A 36 -0.692 -4.135 -6.770 1.00 25.00 N ATOM 488 CA CYS A 36 -1.630 -3.060 -6.459 1.00 25.00 C ATOM 489 C CYS A 36 -1.935 -2.311 -7.746 1.00 25.00 C ATOM 490 O CYS A 36 -1.005 -1.877 -8.448 1.00 25.00 O ATOM 491 CB CYS A 36 -1.021 -2.113 -5.430 1.00 25.00 C ATOM 492 SG CYS A 36 -2.100 -0.728 -4.965 1.00 25.00 S ATOM 0 H CYS A 36 0.264 -3.813 -6.920 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.548 -3.472 -6.039 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.770 -2.680 -4.534 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.087 -1.715 -5.827 1.00 25.00 H new ATOM 497 N VAL A 37 -3.215 -2.176 -8.064 1.00 25.00 N ATOM 498 CA VAL A 37 -3.662 -1.575 -9.297 1.00 25.00 C ATOM 499 C VAL A 37 -4.573 -0.425 -8.928 1.00 25.00 C ATOM 500 O VAL A 37 -5.699 -0.603 -8.464 1.00 25.00 O ATOM 501 CB VAL A 37 -4.429 -2.595 -10.165 1.00 25.00 C ATOM 502 CG1 VAL A 37 -4.877 -1.951 -11.490 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.552 -3.821 -10.458 1.00 25.00 C ATOM 0 H VAL A 37 -3.976 -2.487 -7.460 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.806 -1.231 -9.878 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.311 -2.914 -9.610 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.416 -2.686 -12.088 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.531 -1.104 -11.280 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.002 -1.606 -12.041 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.110 -4.529 -11.071 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.655 -3.507 -10.991 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.268 -4.298 -9.520 1.00 25.00 H new ATOM 513 N CYS A 38 -4.037 0.763 -9.092 1.00 25.00 N ATOM 514 CA CYS A 38 -4.781 1.990 -8.850 1.00 25.00 C ATOM 515 C CYS A 38 -5.857 2.168 -9.913 1.00 25.00 C ATOM 516 O CYS A 38 -5.684 1.756 -11.060 1.00 25.00 O ATOM 517 CB CYS A 38 -3.843 3.201 -8.885 1.00 25.00 C ATOM 518 SG CYS A 38 -2.501 3.150 -7.650 1.00 25.00 S ATOM 0 H CYS A 38 -3.075 0.912 -9.396 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.244 1.919 -7.866 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.403 3.276 -9.879 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.431 4.105 -8.728 1.00 25.00 H new ATOM 523 N ARG A 39 -6.944 2.821 -9.536 1.00 25.00 N ATOM 524 CA ARG A 39 -8.002 3.177 -10.461 1.00 25.00 C ATOM 525 C ARG A 39 -7.588 4.509 -11.069 1.00 25.00 C ATOM 526 O ARG A 39 -6.550 5.053 -10.690 1.00 25.00 O ATOM 527 CB ARG A 39 -9.329 3.310 -9.705 1.00 25.00 C ATOM 528 CG ARG A 39 -9.809 1.995 -9.082 1.00 25.00 C ATOM 529 CD ARG A 39 -11.043 2.218 -8.218 1.00 25.00 C ATOM 530 NE ARG A 39 -11.555 0.954 -7.660 1.00 25.00 N ATOM 531 CZ ARG A 39 -12.575 0.848 -6.815 1.00 25.00 C ATOM 532 NH1 ARG A 39 -13.231 1.893 -6.370 1.00 25.00 N ATOM 533 NH2 ARG A 39 -12.946 -0.335 -6.409 1.00 25.00 N ATOM 0 H ARG A 39 -7.116 3.119 -8.576 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.146 2.421 -11.233 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.217 4.057 -8.919 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.093 3.679 -10.389 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.037 1.277 -9.870 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.011 1.562 -8.478 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -10.799 2.902 -7.405 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.822 2.695 -8.813 1.00 25.00 H new ATOM 0 HE ARG A 39 -11.090 0.092 -7.945 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -12.963 2.830 -6.672 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -14.009 1.769 -5.722 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.455 -1.165 -6.740 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -13.727 -0.430 -5.760 1.00 25.00 H new ATOM 547 N ASN A 40 -8.407 5.055 -11.957 1.00 25.00 N ATOM 548 CA ASN A 40 -8.197 6.377 -12.477 1.00 25.00 C ATOM 549 C ASN A 40 -8.305 7.389 -11.344 1.00 25.00 C ATOM 550 O ASN A 40 -7.859 8.534 -11.509 1.00 25.00 O ATOM 551 CB ASN A 40 -9.182 6.712 -13.617 1.00 25.00 C ATOM 552 CG ASN A 40 -10.626 6.805 -13.151 1.00 25.00 C ATOM 553 OD1 ASN A 40 -10.983 7.613 -12.310 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.464 5.983 -13.717 1.00 25.00 N ATOM 555 OXT ASN A 40 -8.840 7.005 -10.285 1.00 25.00 O ATOM 0 H ASN A 40 -9.232 4.585 -12.330 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.196 6.423 -12.907 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -8.892 7.659 -14.073 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.105 5.949 -14.391 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.451 6.004 -13.460 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.133 5.319 -14.417 1.00 25.00 H new TER 562 ASN A 40