USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 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+ -123:sc= 0.187 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 165:sc= 1 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.312 X(o=-0.31,f=0.045) USER MOD Single : A 14 SER OG : rot 91:sc= 0.168 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.11 K(o=1.1,f=-6.8!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0298 K(o=-0.03,f=-1.5) USER MOD Single : A 40 ASN : amide:sc= -0.161 K(o=-0.16,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.646 -0.830 -8.368 1.00 0.00 N ATOM 2 CA ALA A 1 2.880 -0.809 -6.892 1.00 25.00 C ATOM 3 C ALA A 1 2.561 -2.174 -6.308 1.00 25.00 C ATOM 4 O ALA A 1 2.037 -3.017 -7.025 1.00 25.00 O ATOM 5 CB ALA A 1 2.014 0.297 -6.222 1.00 25.00 C ATOM 0 H1 ALA A 1 3.519 -0.557 -8.862 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.368 -1.788 -8.662 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.888 -0.160 -8.609 1.00 0.00 H new ATOM 0 HA ALA A 1 3.927 -0.579 -6.696 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.195 0.300 -5.147 1.00 25.00 H new ATOM 0 HB2 ALA A 1 2.280 1.269 -6.638 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.959 0.098 -6.411 1.00 25.00 H new ATOM 13 N THR A 2 2.862 -2.400 -5.037 1.00 25.00 N ATOM 14 CA THR A 2 2.613 -3.702 -4.416 1.00 25.00 C ATOM 15 C THR A 2 1.573 -3.622 -3.303 1.00 25.00 C ATOM 16 O THR A 2 1.291 -2.548 -2.768 1.00 25.00 O ATOM 17 CB THR A 2 3.916 -4.325 -3.843 1.00 25.00 C ATOM 18 OG1 THR A 2 3.632 -5.655 -3.424 1.00 25.00 O ATOM 19 CG2 THR A 2 4.442 -3.541 -2.635 1.00 25.00 C ATOM 0 H THR A 2 3.277 -1.706 -4.415 1.00 25.00 H new ATOM 0 HA THR A 2 2.227 -4.340 -5.211 1.00 25.00 H new ATOM 0 HB THR A 2 4.676 -4.301 -4.624 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.472 -6.140 -3.283 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.354 -4.010 -2.266 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.657 -2.515 -2.933 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.689 -3.540 -1.846 1.00 25.00 H new ATOM 27 N CYS A 3 0.995 -4.773 -3.003 1.00 25.00 N ATOM 28 CA CYS A 3 0.039 -4.962 -1.922 1.00 25.00 C ATOM 29 C CYS A 3 0.718 -5.781 -0.805 1.00 25.00 C ATOM 30 O CYS A 3 0.097 -6.121 0.200 1.00 25.00 O ATOM 31 CB CYS A 3 -1.186 -5.694 -2.479 1.00 25.00 C ATOM 32 SG CYS A 3 -2.637 -5.697 -1.382 1.00 25.00 S ATOM 0 H CYS A 3 1.184 -5.631 -3.522 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.284 -4.007 -1.507 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.466 -5.235 -3.427 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.908 -6.726 -2.694 1.00 25.00 H new ATOM 37 N ASP A 4 1.981 -6.131 -1.022 1.00 25.00 N ATOM 38 CA ASP A 4 2.742 -6.962 -0.083 1.00 25.00 C ATOM 39 C ASP A 4 2.949 -6.317 1.272 1.00 25.00 C ATOM 40 O ASP A 4 3.050 -5.098 1.396 1.00 25.00 O ATOM 41 CB ASP A 4 4.144 -7.250 -0.630 1.00 25.00 C ATOM 42 CG ASP A 4 4.145 -8.286 -1.718 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.535 -9.351 -1.508 1.00 25.00 O ATOM 44 OD2 ASP A 4 4.764 -8.044 -2.776 1.00 25.00 O ATOM 0 H ASP A 4 2.509 -5.850 -1.849 1.00 25.00 H new ATOM 0 HA ASP A 4 2.143 -7.866 0.032 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.575 -6.326 -1.015 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.785 -7.586 0.185 1.00 25.00 H new ATOM 49 N LEU A 5 3.149 -7.167 2.271 1.00 25.00 N ATOM 50 CA LEU A 5 3.545 -6.730 3.611 1.00 25.00 C ATOM 51 C LEU A 5 5.049 -6.938 3.731 1.00 25.00 C ATOM 52 O LEU A 5 5.586 -7.442 4.710 1.00 25.00 O ATOM 53 CB LEU A 5 2.751 -7.515 4.677 1.00 25.00 C ATOM 54 CG LEU A 5 2.404 -8.999 4.387 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.627 -9.916 4.294 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.475 -9.531 5.473 1.00 25.00 C ATOM 0 H LEU A 5 3.043 -8.177 2.179 1.00 25.00 H new ATOM 0 HA LEU A 5 3.319 -5.676 3.774 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.319 -7.481 5.607 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.816 -6.983 4.855 1.00 25.00 H new ATOM 0 HG LEU A 5 1.922 -9.009 3.409 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.302 -10.936 4.089 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.278 -9.574 3.489 1.00 25.00 H new ATOM 0 HD13 LEU A 5 4.173 -9.891 5.237 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.233 -10.574 5.266 1.00 25.00 H new ATOM 0 HD22 LEU A 5 1.969 -9.458 6.442 1.00 25.00 H new ATOM 0 HD23 LEU A 5 0.558 -8.942 5.488 1.00 25.00 H new ATOM 68 N LEU A 6 5.711 -6.516 2.673 1.00 25.00 N ATOM 69 CA LEU A 6 7.156 -6.673 2.519 1.00 25.00 C ATOM 70 C LEU A 6 7.866 -5.668 3.403 1.00 25.00 C ATOM 71 O LEU A 6 8.939 -5.915 3.937 1.00 25.00 O ATOM 72 CB LEU A 6 7.538 -6.425 1.051 1.00 25.00 C ATOM 73 CG LEU A 6 9.022 -6.579 0.671 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.519 -8.009 0.893 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.204 -6.190 -0.797 1.00 25.00 C ATOM 0 H LEU A 6 5.263 -6.049 1.884 1.00 25.00 H new ATOM 0 HA LEU A 6 7.450 -7.682 2.807 1.00 25.00 H new ATOM 0 HB2 LEU A 6 6.959 -7.110 0.432 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.226 -5.415 0.787 1.00 25.00 H new ATOM 0 HG LEU A 6 9.610 -5.923 1.313 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.570 -8.076 0.613 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.405 -8.275 1.944 1.00 25.00 H new ATOM 0 HD13 LEU A 6 8.936 -8.696 0.280 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.253 -6.296 -1.074 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.595 -6.841 -1.424 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.894 -5.155 -0.940 1.00 25.00 H new ATOM 87 N SER A 7 7.236 -4.518 3.542 1.00 25.00 N ATOM 88 CA SER A 7 7.802 -3.400 4.279 1.00 25.00 C ATOM 89 C SER A 7 7.516 -3.427 5.758 1.00 25.00 C ATOM 90 O SER A 7 7.639 -2.409 6.440 1.00 25.00 O ATOM 91 CB SER A 7 7.194 -2.121 3.737 1.00 25.00 C ATOM 92 OG SER A 7 7.281 -2.078 2.321 1.00 25.00 O ATOM 0 H SER A 7 6.315 -4.330 3.147 1.00 25.00 H new ATOM 0 HA SER A 7 8.883 -3.462 4.150 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.150 -2.052 4.043 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.709 -1.260 4.163 1.00 25.00 H new ATOM 0 HG SER A 7 6.881 -1.245 1.994 1.00 25.00 H new ATOM 98 N GLY A 8 7.011 -4.541 6.244 1.00 25.00 N ATOM 99 CA GLY A 8 6.474 -4.531 7.581 1.00 25.00 C ATOM 100 C GLY A 8 5.022 -4.247 7.322 1.00 25.00 C ATOM 101 O GLY A 8 4.314 -5.019 6.680 1.00 25.00 O ATOM 0 H GLY A 8 6.962 -5.433 5.752 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.621 -5.484 8.088 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.937 -3.764 8.203 1.00 25.00 H new ATOM 105 N THR A 9 4.565 -3.159 7.905 1.00 25.00 N ATOM 106 CA THR A 9 3.210 -2.700 7.755 1.00 25.00 C ATOM 107 C THR A 9 2.720 -2.638 6.317 1.00 25.00 C ATOM 108 O THR A 9 3.468 -2.656 5.342 1.00 25.00 O ATOM 109 CB THR A 9 3.059 -1.315 8.402 1.00 25.00 C ATOM 110 OG1 THR A 9 2.166 -0.481 7.664 1.00 25.00 O ATOM 111 CG2 THR A 9 4.401 -0.570 8.530 1.00 25.00 C ATOM 0 H THR A 9 5.137 -2.563 8.504 1.00 25.00 H new ATOM 0 HA THR A 9 2.589 -3.443 8.256 1.00 25.00 H new ATOM 0 HB THR A 9 2.659 -1.509 9.397 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.093 0.391 8.105 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.235 0.402 8.994 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.084 -1.154 9.147 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.836 -0.430 7.540 1.00 25.00 H new ATOM 119 N GLY A 10 1.404 -2.669 6.244 1.00 25.00 N ATOM 120 CA GLY A 10 0.696 -2.876 4.989 1.00 25.00 C ATOM 121 C GLY A 10 -0.023 -4.210 5.039 1.00 25.00 C ATOM 122 O GLY A 10 -0.703 -4.611 4.099 1.00 25.00 O ATOM 0 H GLY A 10 0.792 -2.552 7.052 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.019 -2.070 4.823 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.397 -2.858 4.154 1.00 25.00 H new ATOM 126 N VAL A 11 0.076 -4.862 6.195 1.00 25.00 N ATOM 127 CA VAL A 11 -0.618 -6.127 6.469 1.00 25.00 C ATOM 128 C VAL A 11 -2.108 -5.934 6.250 1.00 25.00 C ATOM 129 O VAL A 11 -2.795 -6.761 5.649 1.00 25.00 O ATOM 130 CB VAL A 11 -0.347 -6.591 7.918 1.00 25.00 C ATOM 131 CG1 VAL A 11 -1.044 -7.927 8.221 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.167 -6.715 8.182 1.00 25.00 C ATOM 0 H VAL A 11 0.642 -4.529 6.975 1.00 25.00 H new ATOM 0 HA VAL A 11 -0.246 -6.895 5.791 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.760 -5.832 8.583 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.832 -8.223 9.248 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -2.120 -7.814 8.091 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -0.675 -8.693 7.539 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.332 -7.043 9.208 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.598 -7.443 7.495 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.643 -5.747 8.030 1.00 25.00 H new ATOM 142 N LYS A 12 -2.578 -4.767 6.645 1.00 25.00 N ATOM 143 CA LYS A 12 -3.896 -4.317 6.277 1.00 25.00 C ATOM 144 C LYS A 12 -3.756 -3.852 4.834 1.00 25.00 C ATOM 145 O LYS A 12 -3.263 -2.757 4.572 1.00 25.00 O ATOM 146 CB LYS A 12 -4.318 -3.167 7.182 1.00 25.00 C ATOM 147 CG LYS A 12 -4.661 -3.578 8.627 1.00 25.00 C ATOM 148 CD LYS A 12 -5.921 -4.454 8.710 1.00 25.00 C ATOM 149 CE LYS A 12 -6.298 -4.730 10.170 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.517 -5.614 10.285 1.00 25.00 N ATOM 0 H LYS A 12 -2.057 -4.111 7.227 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.654 -5.094 6.379 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.515 -2.430 7.209 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.186 -2.676 6.742 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.818 -4.119 9.056 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -4.806 -2.682 9.231 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.749 -3.957 8.204 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.749 -5.396 8.190 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.458 -5.204 10.677 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.486 -3.785 10.680 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.736 -5.775 11.289 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.326 -5.151 9.824 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -7.330 -6.526 9.821 1.00 25.00 H new ATOM 164 N HIS A 13 -4.156 -4.707 3.906 1.00 25.00 N ATOM 165 CA HIS A 13 -3.966 -4.471 2.466 1.00 25.00 C ATOM 166 C HIS A 13 -4.678 -3.243 1.901 1.00 25.00 C ATOM 167 O HIS A 13 -4.432 -2.844 0.764 1.00 25.00 O ATOM 168 CB HIS A 13 -4.379 -5.727 1.695 1.00 25.00 C ATOM 169 CG HIS A 13 -3.389 -6.847 1.809 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.660 -8.168 1.430 1.00 25.00 N ATOM 171 CD2 HIS A 13 -2.096 -6.872 2.238 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.568 -8.900 1.632 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.623 -8.139 2.115 1.00 25.00 N ATOM 0 H HIS A 13 -4.623 -5.588 4.121 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.906 -4.254 2.337 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.347 -6.068 2.063 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.509 -5.472 0.643 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.540 -6.025 2.613 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -2.477 -9.957 1.429 1.00 25.00 H new ATOM 0 HE2 HIS A 13 -0.682 -8.447 2.360 1.00 25.00 H new ATOM 182 N SER A 14 -5.459 -2.573 2.731 1.00 25.00 N ATOM 183 CA SER A 14 -6.059 -1.292 2.380 1.00 25.00 C ATOM 184 C SER A 14 -5.005 -0.223 2.123 1.00 25.00 C ATOM 185 O SER A 14 -5.273 0.797 1.502 1.00 25.00 O ATOM 186 CB SER A 14 -6.974 -0.848 3.515 1.00 25.00 C ATOM 187 OG SER A 14 -7.186 -1.934 4.410 1.00 25.00 O ATOM 0 H SER A 14 -5.697 -2.900 3.668 1.00 25.00 H new ATOM 0 HA SER A 14 -6.627 -1.421 1.459 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.529 -0.007 4.047 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.927 -0.503 3.114 1.00 25.00 H new ATOM 0 HG SER A 14 -6.506 -1.914 5.116 1.00 25.00 H new ATOM 193 N ALA A 15 -3.791 -0.497 2.564 1.00 25.00 N ATOM 194 CA ALA A 15 -2.657 0.372 2.346 1.00 25.00 C ATOM 195 C ALA A 15 -2.417 0.641 0.856 1.00 25.00 C ATOM 196 O ALA A 15 -2.090 1.755 0.460 1.00 25.00 O ATOM 197 CB ALA A 15 -1.406 -0.235 2.990 1.00 25.00 C ATOM 0 H ALA A 15 -3.565 -1.341 3.090 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.877 1.332 2.814 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.554 0.424 2.823 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.569 -0.352 4.061 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.204 -1.209 2.545 1.00 25.00 H new ATOM 203 N CYS A 16 -2.621 -0.375 0.033 1.00 25.00 N ATOM 204 CA CYS A 16 -2.486 -0.221 -1.414 1.00 25.00 C ATOM 205 C CYS A 16 -3.496 0.772 -1.952 1.00 25.00 C ATOM 206 O CYS A 16 -3.174 1.661 -2.740 1.00 25.00 O ATOM 207 CB CYS A 16 -2.670 -1.582 -2.101 1.00 25.00 C ATOM 208 SG CYS A 16 -3.446 -1.502 -3.750 1.00 25.00 S ATOM 0 H CYS A 16 -2.880 -1.314 0.337 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.488 0.161 -1.627 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.696 -2.061 -2.195 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.278 -2.219 -1.459 1.00 25.00 H new ATOM 213 N ALA A 17 -4.717 0.638 -1.476 1.00 25.00 N ATOM 214 CA ALA A 17 -5.801 1.510 -1.907 1.00 25.00 C ATOM 215 C ALA A 17 -5.499 2.943 -1.505 1.00 25.00 C ATOM 216 O ALA A 17 -5.695 3.875 -2.280 1.00 25.00 O ATOM 217 CB ALA A 17 -7.140 1.045 -1.313 1.00 25.00 C ATOM 0 H ALA A 17 -4.988 -0.066 -0.790 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.883 1.461 -2.993 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.937 1.710 -1.647 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.352 0.029 -1.645 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.082 1.066 -0.225 1.00 25.00 H new ATOM 223 N ALA A 18 -4.976 3.096 -0.303 1.00 25.00 N ATOM 224 CA ALA A 18 -4.621 4.405 0.221 1.00 25.00 C ATOM 225 C ALA A 18 -3.491 5.034 -0.584 1.00 25.00 C ATOM 226 O ALA A 18 -3.495 6.226 -0.846 1.00 25.00 O ATOM 227 CB ALA A 18 -4.233 4.291 1.701 1.00 25.00 C ATOM 0 H ALA A 18 -4.786 2.323 0.335 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.491 5.056 0.133 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -3.969 5.276 2.085 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.075 3.894 2.268 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.379 3.621 1.803 1.00 25.00 H new ATOM 233 N HIS A 19 -2.540 4.221 -1.011 1.00 25.00 N ATOM 234 CA HIS A 19 -1.420 4.712 -1.784 1.00 25.00 C ATOM 235 C HIS A 19 -1.888 5.311 -3.106 1.00 25.00 C ATOM 236 O HIS A 19 -1.279 6.235 -3.630 1.00 25.00 O ATOM 237 CB HIS A 19 -0.391 3.610 -2.037 1.00 25.00 C ATOM 238 CG HIS A 19 0.941 4.138 -2.471 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.928 4.566 -1.579 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.477 4.346 -3.704 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.972 5.005 -2.273 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.721 4.879 -3.549 1.00 25.00 N ATOM 0 H HIS A 19 -2.524 3.217 -0.833 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.940 5.496 -1.199 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.264 3.024 -1.127 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.773 2.933 -2.801 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.997 4.126 -4.646 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.883 5.403 -1.850 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.354 5.138 -4.306 1.00 25.00 H new ATOM 251 N CYS A 20 -2.983 4.784 -3.629 1.00 25.00 N ATOM 252 CA CYS A 20 -3.575 5.302 -4.853 1.00 25.00 C ATOM 253 C CYS A 20 -4.420 6.546 -4.568 1.00 25.00 C ATOM 254 O CYS A 20 -4.373 7.516 -5.315 1.00 25.00 O ATOM 255 CB CYS A 20 -4.441 4.229 -5.493 1.00 25.00 C ATOM 256 SG CYS A 20 -3.509 2.727 -5.924 1.00 25.00 S ATOM 0 H CYS A 20 -3.483 3.993 -3.223 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.772 5.582 -5.534 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.248 3.966 -4.809 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.905 4.633 -6.393 1.00 25.00 H new ATOM 261 N LEU A 21 -5.159 6.527 -3.466 1.00 25.00 N ATOM 262 CA LEU A 21 -5.987 7.671 -3.058 1.00 25.00 C ATOM 263 C LEU A 21 -5.117 8.916 -2.867 1.00 25.00 C ATOM 264 O LEU A 21 -5.521 10.020 -3.210 1.00 25.00 O ATOM 265 CB LEU A 21 -6.713 7.358 -1.740 1.00 25.00 C ATOM 266 CG LEU A 21 -7.945 6.441 -1.752 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.361 6.120 -0.316 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.115 7.085 -2.480 1.00 25.00 C ATOM 0 H LEU A 21 -5.206 5.730 -2.831 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.720 7.859 -3.842 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.983 6.915 -1.063 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.018 8.308 -1.302 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.675 5.527 -2.280 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.235 5.469 -0.327 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.541 5.617 0.197 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.604 7.045 0.208 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.968 6.407 -2.468 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.385 8.017 -1.983 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.831 7.293 -3.512 1.00 25.00 H new ATOM 280 N LEU A 22 -3.893 8.720 -2.389 1.00 25.00 N ATOM 281 CA LEU A 22 -2.931 9.815 -2.201 1.00 25.00 C ATOM 282 C LEU A 22 -2.483 10.476 -3.512 1.00 25.00 C ATOM 283 O LEU A 22 -1.835 11.513 -3.490 1.00 25.00 O ATOM 284 CB LEU A 22 -1.689 9.294 -1.467 1.00 25.00 C ATOM 285 CG LEU A 22 -1.842 9.031 0.042 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.618 8.267 0.550 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.996 10.337 0.825 1.00 25.00 C ATOM 0 H LEU A 22 -3.535 7.804 -2.120 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.450 10.575 -1.616 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.375 8.366 -1.945 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.883 10.014 -1.608 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.744 8.439 0.196 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.724 8.079 1.619 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.537 7.317 0.021 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.280 8.859 0.373 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.102 10.114 1.887 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.115 10.960 0.671 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.881 10.868 0.476 1.00 25.00 H new ATOM 299 N ARG A 23 -2.846 9.894 -4.649 1.00 25.00 N ATOM 300 CA ARG A 23 -2.525 10.480 -5.957 1.00 25.00 C ATOM 301 C ARG A 23 -3.760 11.106 -6.583 1.00 25.00 C ATOM 302 O ARG A 23 -3.746 11.482 -7.748 1.00 25.00 O ATOM 303 CB ARG A 23 -2.000 9.418 -6.917 1.00 25.00 C ATOM 304 CG ARG A 23 -0.846 8.587 -6.388 1.00 25.00 C ATOM 305 CD ARG A 23 -0.128 7.909 -7.547 1.00 25.00 C ATOM 306 NE ARG A 23 -1.077 7.207 -8.429 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.799 6.721 -9.632 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.396 6.795 -10.164 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.755 6.155 -10.311 1.00 25.00 N ATOM 0 H ARG A 23 -3.363 9.016 -4.698 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.761 11.240 -5.789 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.820 8.749 -7.178 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.683 9.907 -7.838 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.151 9.221 -5.838 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.216 7.838 -5.688 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.423 8.654 -8.122 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.604 7.200 -7.159 1.00 25.00 H new ATOM 0 HE ARG A 23 -2.029 7.084 -8.085 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.156 7.240 -9.650 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.566 6.408 -11.092 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.693 6.093 -9.916 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.566 5.774 -11.238 1.00 25.00 H new ATOM 323 N GLY A 24 -4.850 11.146 -5.831 1.00 25.00 N ATOM 324 CA GLY A 24 -6.104 11.660 -6.357 1.00 25.00 C ATOM 325 C GLY A 24 -6.877 10.623 -7.149 1.00 25.00 C ATOM 326 O GLY A 24 -7.879 10.949 -7.783 1.00 25.00 O ATOM 0 H GLY A 24 -4.891 10.831 -4.862 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.721 12.014 -5.531 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.900 12.520 -6.995 1.00 25.00 H new ATOM 330 N ASN A 25 -6.433 9.371 -7.116 1.00 25.00 N ATOM 331 CA ASN A 25 -7.156 8.301 -7.800 1.00 25.00 C ATOM 332 C ASN A 25 -8.344 7.916 -6.935 1.00 25.00 C ATOM 333 O ASN A 25 -8.349 8.158 -5.737 1.00 25.00 O ATOM 334 CB ASN A 25 -6.287 7.049 -8.001 1.00 25.00 C ATOM 335 CG ASN A 25 -5.098 7.289 -8.896 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.980 6.896 -8.566 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.316 7.896 -10.028 1.00 25.00 N ATOM 0 H ASN A 25 -5.587 9.073 -6.630 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.457 8.665 -8.782 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.938 6.697 -7.030 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.899 6.254 -8.427 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.545 8.060 -10.676 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.258 8.207 -10.267 1.00 25.00 H new ATOM 344 N ARG A 26 -9.312 7.241 -7.536 1.00 25.00 N ATOM 345 CA ARG A 26 -10.498 6.749 -6.836 1.00 25.00 C ATOM 346 C ARG A 26 -10.152 5.701 -5.776 1.00 25.00 C ATOM 347 O ARG A 26 -10.958 5.408 -4.904 1.00 25.00 O ATOM 348 CB ARG A 26 -11.480 6.157 -7.857 1.00 25.00 C ATOM 349 CG ARG A 26 -12.562 7.122 -8.446 1.00 25.00 C ATOM 350 CD ARG A 26 -12.189 8.622 -8.520 1.00 25.00 C ATOM 351 NE ARG A 26 -11.090 8.926 -9.453 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.491 10.107 -9.563 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.853 11.144 -8.847 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.507 10.253 -10.398 1.00 25.00 N ATOM 0 H ARG A 26 -9.300 7.015 -8.531 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.955 7.592 -6.318 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.902 5.750 -8.687 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.994 5.319 -7.386 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.809 6.783 -9.452 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.467 7.026 -7.846 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -13.071 9.190 -8.817 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.910 8.965 -7.524 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.765 8.174 -10.060 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.618 11.060 -8.178 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.369 12.035 -8.959 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.198 9.463 -10.965 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -9.043 11.157 -10.487 1.00 25.00 H new ATOM 368 N GLY A 27 -8.959 5.128 -5.858 1.00 25.00 N ATOM 369 CA GLY A 27 -8.514 4.155 -4.875 1.00 25.00 C ATOM 370 C GLY A 27 -7.745 3.088 -5.609 1.00 25.00 C ATOM 371 O GLY A 27 -7.388 3.298 -6.761 1.00 25.00 O ATOM 0 H GLY A 27 -8.283 5.322 -6.597 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.886 4.631 -4.122 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.366 3.722 -4.352 1.00 25.00 H new ATOM 375 N GLY A 28 -7.500 1.950 -4.981 1.00 25.00 N ATOM 376 CA GLY A 28 -6.794 0.862 -5.641 1.00 25.00 C ATOM 377 C GLY A 28 -7.300 -0.472 -5.149 1.00 25.00 C ATOM 378 O GLY A 28 -8.048 -0.515 -4.171 1.00 25.00 O ATOM 0 H GLY A 28 -7.778 1.755 -4.019 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -6.930 0.934 -6.720 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.724 0.945 -5.449 1.00 25.00 H new ATOM 382 N TYR A 29 -6.941 -1.549 -5.830 1.00 25.00 N ATOM 383 CA TYR A 29 -7.320 -2.885 -5.432 1.00 25.00 C ATOM 384 C TYR A 29 -6.109 -3.782 -5.593 1.00 25.00 C ATOM 385 O TYR A 29 -5.161 -3.412 -6.284 1.00 25.00 O ATOM 386 CB TYR A 29 -8.527 -3.396 -6.226 1.00 25.00 C ATOM 387 CG TYR A 29 -8.316 -3.468 -7.723 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.578 -2.352 -8.547 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.872 -4.662 -8.332 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.409 -2.432 -9.955 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.704 -4.742 -9.737 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.980 -3.631 -10.534 1.00 25.00 C ATOM 393 OH TYR A 29 -7.828 -3.720 -11.894 1.00 25.00 O ATOM 0 H TYR A 29 -6.375 -1.515 -6.678 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.637 -2.884 -4.389 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.790 -4.389 -5.862 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.379 -2.747 -6.024 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.911 -1.426 -8.101 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.658 -5.525 -7.719 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.611 -1.571 -10.576 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.363 -5.661 -10.190 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.523 -4.621 -12.131 1.00 25.00 H new ATOM 403 N CYS A 30 -6.117 -4.929 -4.935 1.00 25.00 N ATOM 404 CA CYS A 30 -4.993 -5.853 -5.012 1.00 25.00 C ATOM 405 C CYS A 30 -5.335 -7.065 -5.865 1.00 25.00 C ATOM 406 O CYS A 30 -6.359 -7.709 -5.664 1.00 25.00 O ATOM 407 CB CYS A 30 -4.592 -6.315 -3.614 1.00 25.00 C ATOM 408 SG CYS A 30 -4.121 -4.931 -2.530 1.00 25.00 S ATOM 0 H CYS A 30 -6.885 -5.244 -4.343 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.160 -5.324 -5.476 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.422 -6.859 -3.163 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.758 -7.012 -3.691 1.00 25.00 H new ATOM 413 N ASN A 31 -4.446 -7.388 -6.791 1.00 25.00 N ATOM 414 CA ASN A 31 -4.575 -8.595 -7.602 1.00 25.00 C ATOM 415 C ASN A 31 -4.139 -9.767 -6.735 1.00 25.00 C ATOM 416 O ASN A 31 -3.420 -9.579 -5.754 1.00 25.00 O ATOM 417 CB ASN A 31 -3.666 -8.525 -8.839 1.00 25.00 C ATOM 418 CG ASN A 31 -4.191 -7.591 -9.898 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.315 -7.142 -9.842 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.381 -7.321 -10.885 1.00 25.00 N ATOM 0 H ASN A 31 -3.620 -6.828 -7.003 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.604 -8.704 -7.943 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.671 -8.200 -8.535 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.559 -9.524 -9.263 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.687 -6.713 -11.644 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.442 -7.718 -10.897 1.00 25.00 H new ATOM 427 N GLY A 32 -4.488 -10.980 -7.147 1.00 25.00 N ATOM 428 CA GLY A 32 -4.090 -12.180 -6.413 1.00 25.00 C ATOM 429 C GLY A 32 -2.595 -12.476 -6.396 1.00 25.00 C ATOM 430 O GLY A 32 -2.168 -13.434 -5.777 1.00 25.00 O ATOM 0 H GLY A 32 -5.044 -11.161 -7.983 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.435 -12.086 -5.383 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.607 -13.037 -6.845 1.00 25.00 H new ATOM 434 N ARG A 33 -1.798 -11.636 -7.048 1.00 25.00 N ATOM 435 CA ARG A 33 -0.352 -11.753 -7.042 1.00 25.00 C ATOM 436 C ARG A 33 0.281 -10.644 -6.206 1.00 25.00 C ATOM 437 O ARG A 33 1.438 -10.311 -6.394 1.00 25.00 O ATOM 438 CB ARG A 33 0.217 -11.753 -8.468 1.00 25.00 C ATOM 439 CG ARG A 33 -0.200 -12.967 -9.290 1.00 25.00 C ATOM 440 CD ARG A 33 0.607 -13.045 -10.582 1.00 25.00 C ATOM 441 NE ARG A 33 0.242 -14.230 -11.380 1.00 25.00 N ATOM 442 CZ ARG A 33 0.843 -14.612 -12.504 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.844 -13.944 -13.026 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.429 -15.687 -13.113 1.00 25.00 N ATOM 0 H ARG A 33 -2.144 -10.850 -7.598 1.00 25.00 H new ATOM 0 HA ARG A 33 -0.101 -12.710 -6.585 1.00 25.00 H new ATOM 0 HB2 ARG A 33 -0.109 -10.848 -8.981 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.305 -11.716 -8.416 1.00 25.00 H new ATOM 0 HG2 ARG A 33 -0.051 -13.876 -8.707 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.263 -12.908 -9.522 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.439 -12.143 -11.171 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.671 -13.078 -10.346 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.533 -14.802 -11.044 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.188 -13.100 -12.568 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.279 -14.269 -13.890 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.347 -16.225 -12.727 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.881 -15.991 -13.975 1.00 25.00 H new ATOM 458 N ALA A 34 -0.527 -10.056 -5.326 1.00 25.00 N ATOM 459 CA ALA A 34 -0.111 -9.006 -4.392 1.00 25.00 C ATOM 460 C ALA A 34 0.373 -7.770 -5.134 1.00 25.00 C ATOM 461 O ALA A 34 1.177 -6.994 -4.643 1.00 25.00 O ATOM 462 CB ALA A 34 0.947 -9.525 -3.407 1.00 25.00 C ATOM 0 H ALA A 34 -1.513 -10.301 -5.239 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.984 -8.714 -3.808 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.236 -8.723 -2.727 1.00 25.00 H new ATOM 0 HB2 ALA A 34 0.534 -10.356 -2.834 1.00 25.00 H new ATOM 0 HB3 ALA A 34 1.823 -9.865 -3.960 1.00 25.00 H new ATOM 468 N ILE A 35 -0.197 -7.560 -6.305 1.00 25.00 N ATOM 469 CA ILE A 35 0.090 -6.353 -7.078 1.00 25.00 C ATOM 470 C ILE A 35 -1.012 -5.371 -6.765 1.00 25.00 C ATOM 471 O ILE A 35 -2.169 -5.744 -6.651 1.00 25.00 O ATOM 472 CB ILE A 35 0.138 -6.607 -8.594 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.149 -7.732 -8.888 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.524 -5.298 -9.370 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.314 -8.048 -10.351 1.00 25.00 C ATOM 0 H ILE A 35 -0.858 -8.201 -6.745 1.00 25.00 H new ATOM 0 HA ILE A 35 1.076 -5.979 -6.803 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.851 -6.912 -8.936 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.119 -7.450 -8.477 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.832 -8.635 -8.366 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.551 -5.504 -10.440 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.216 -4.524 -9.168 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.505 -4.956 -9.041 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.043 -8.850 -10.470 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.356 -8.363 -10.765 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.663 -7.160 -10.878 1.00 25.00 H new ATOM 487 N CYS A 36 -0.638 -4.118 -6.641 1.00 25.00 N ATOM 488 CA CYS A 36 -1.575 -3.038 -6.340 1.00 25.00 C ATOM 489 C CYS A 36 -1.906 -2.320 -7.639 1.00 25.00 C ATOM 490 O CYS A 36 -0.994 -1.910 -8.370 1.00 25.00 O ATOM 491 CB CYS A 36 -0.947 -2.056 -5.354 1.00 25.00 C ATOM 492 SG CYS A 36 -2.025 -0.658 -4.921 1.00 25.00 S ATOM 0 H CYS A 36 0.328 -3.809 -6.745 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.480 -3.446 -5.891 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.679 -2.592 -4.443 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.021 -1.670 -5.780 1.00 25.00 H new ATOM 497 N VAL A 37 -3.191 -2.185 -7.937 1.00 25.00 N ATOM 498 CA VAL A 37 -3.653 -1.619 -9.181 1.00 25.00 C ATOM 499 C VAL A 37 -4.585 -0.483 -8.830 1.00 25.00 C ATOM 500 O VAL A 37 -5.690 -0.677 -8.324 1.00 25.00 O ATOM 501 CB VAL A 37 -4.406 -2.673 -10.021 1.00 25.00 C ATOM 502 CG1 VAL A 37 -4.862 -2.068 -11.360 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.510 -3.892 -10.282 1.00 25.00 C ATOM 0 H VAL A 37 -3.944 -2.471 -7.311 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.808 -1.271 -9.774 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.284 -2.992 -9.459 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.391 -2.824 -11.940 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.527 -1.225 -11.171 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -3.992 -1.725 -11.920 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.057 -4.625 -10.875 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.618 -3.578 -10.824 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.218 -4.339 -9.332 1.00 25.00 H new ATOM 513 N CYS A 38 -4.094 0.715 -9.051 1.00 25.00 N ATOM 514 CA CYS A 38 -4.875 1.918 -8.818 1.00 25.00 C ATOM 515 C CYS A 38 -5.987 2.024 -9.854 1.00 25.00 C ATOM 516 O CYS A 38 -5.830 1.599 -10.997 1.00 25.00 O ATOM 517 CB CYS A 38 -3.984 3.161 -8.904 1.00 25.00 C ATOM 518 SG CYS A 38 -2.618 3.185 -7.692 1.00 25.00 S ATOM 0 H CYS A 38 -3.149 0.887 -9.395 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.308 1.859 -7.820 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.565 3.226 -9.908 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.601 4.048 -8.758 1.00 25.00 H new ATOM 523 N ARG A 39 -7.091 2.631 -9.452 1.00 25.00 N ATOM 524 CA ARG A 39 -8.188 2.942 -10.348 1.00 25.00 C ATOM 525 C ARG A 39 -7.837 4.300 -10.926 1.00 25.00 C ATOM 526 O ARG A 39 -6.850 4.900 -10.501 1.00 25.00 O ATOM 527 CB ARG A 39 -9.511 2.992 -9.575 1.00 25.00 C ATOM 528 CG ARG A 39 -9.920 1.637 -9.006 1.00 25.00 C ATOM 529 CD ARG A 39 -11.240 1.728 -8.247 1.00 25.00 C ATOM 530 NE ARG A 39 -11.722 0.395 -7.836 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.380 -0.241 -6.718 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.552 0.273 -5.844 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.881 -1.421 -6.483 1.00 25.00 N ATOM 0 H ARG A 39 -7.251 2.923 -8.488 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.319 2.192 -11.128 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.422 3.710 -8.760 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.298 3.355 -10.236 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.013 0.914 -9.816 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.140 1.270 -8.339 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.111 2.357 -7.366 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.990 2.209 -8.875 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.373 -0.079 -8.462 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.144 1.193 -6.008 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.315 -0.247 -4.999 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.525 -1.844 -7.151 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.629 -1.922 -5.631 1.00 25.00 H new ATOM 547 N ASN A 40 -8.636 4.786 -11.868 1.00 25.00 N ATOM 548 CA ASN A 40 -8.450 6.114 -12.408 1.00 25.00 C ATOM 549 C ASN A 40 -8.502 7.131 -11.278 1.00 25.00 C ATOM 550 O ASN A 40 -7.874 8.189 -11.403 1.00 25.00 O ATOM 551 CB ASN A 40 -9.511 6.449 -13.477 1.00 25.00 C ATOM 552 CG ASN A 40 -10.915 6.566 -12.905 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.245 7.501 -12.196 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.751 5.619 -13.237 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.160 6.836 -10.260 1.00 25.00 O ATOM 0 H ASN A 40 -9.420 4.273 -12.271 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.475 6.152 -12.894 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.244 7.387 -13.964 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.501 5.676 -14.245 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.714 5.648 -12.901 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.441 4.851 -13.832 1.00 25.00 H new