USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 325 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: A 37 THR OG1 : rot -152:sc= -2.43! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -10.9! C(o=-13!,f=-17!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -9.17! C(o=-14!,f=-17!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -4.59! USER MOD Set 3.1: A 32 CYS SG : rot -61:sc= -3.78! USER MOD Set 3.2: A 41 CYS SG : rot 25:sc= -8.2! USER MOD Set 4.1: A 6 CYS SG : rot -118:sc= -1.59! USER MOD Set 4.2: A 14 CYS SG : rot -153:sc= -0.0656! USER MOD Set 4.3: A 19 CYS SG : rot -96:sc= -1.94! USER MOD Set 4.4: A 28 ASN : amide:sc= 0 K(o=-3.7,f=-5.3) USER MOD Set 4.5: A 30 CYS SG : rot -153:sc= -0.0859! USER MOD Single : A 2 SER OG : rot 29:sc= 0.625 USER MOD Single : A 4 THR OG1 : rot 104:sc= 0.905 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.114 USER MOD Single : A 8 SER OG : rot 180:sc= 0.03 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.709 K(o=-0.71,f=-2.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.108 K(o=-0.11,f=-2.3!) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.131 USER MOD Single : A 25 MET CE :methyl -161:sc= 0 (180deg=-0.441) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -6.187 13.974 -4.257 1.00 0.00 N ATOM 20 CA SER A 2 -6.527 13.923 -2.806 1.00 0.00 C ATOM 21 C SER A 2 -5.813 12.749 -2.133 1.00 0.00 C ATOM 22 O SER A 2 -6.388 12.031 -1.340 1.00 0.00 O ATOM 23 CB SER A 2 -8.042 13.726 -2.762 1.00 0.00 C ATOM 24 OG SER A 2 -8.654 14.563 -3.735 1.00 0.00 O ATOM 0 HA SER A 2 -6.217 14.825 -2.278 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.290 12.682 -2.956 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.423 13.965 -1.769 1.00 0.00 H new ATOM 0 HG SER A 2 -8.035 14.703 -4.482 1.00 0.00 H new ATOM 30 N ILE A 3 -4.562 12.546 -2.443 1.00 0.00 N ATOM 31 CA ILE A 3 -3.815 11.418 -1.818 1.00 0.00 C ATOM 32 C ILE A 3 -2.378 11.831 -1.505 1.00 0.00 C ATOM 33 O ILE A 3 -1.630 12.228 -2.376 1.00 0.00 O ATOM 34 CB ILE A 3 -3.824 10.310 -2.862 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.122 9.083 -2.281 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.084 10.779 -4.116 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.137 7.954 -2.093 1.00 0.00 C ATOM 0 H ILE A 3 -4.025 13.111 -3.101 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.268 11.105 -0.877 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.851 10.059 -3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.322 8.760 -2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.660 9.334 -1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.092 9.984 -4.862 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.578 11.662 -4.521 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.054 11.026 -3.860 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.636 7.079 -1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.922 8.280 -1.410 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.578 7.697 -3.056 1.00 0.00 H new ATOM 49 N THR A 4 -1.984 11.727 -0.268 1.00 0.00 N ATOM 50 CA THR A 4 -0.592 12.099 0.103 1.00 0.00 C ATOM 51 C THR A 4 0.316 10.870 0.005 1.00 0.00 C ATOM 52 O THR A 4 -0.149 9.750 -0.106 1.00 0.00 O ATOM 53 CB THR A 4 -0.686 12.582 1.549 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.841 13.395 1.702 1.00 0.00 O ATOM 55 CG2 THR A 4 0.561 13.392 1.903 1.00 0.00 C ATOM 0 H THR A 4 -2.566 11.400 0.503 1.00 0.00 H new ATOM 0 HA THR A 4 -0.173 12.862 -0.553 1.00 0.00 H new ATOM 0 HB THR A 4 -0.756 11.721 2.214 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.539 12.888 2.168 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.491 13.735 2.935 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.446 12.766 1.788 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.636 14.253 1.239 1.00 0.00 H new ATOM 63 N LYS A 5 1.605 11.067 0.048 1.00 0.00 N ATOM 64 CA LYS A 5 2.541 9.910 -0.040 1.00 0.00 C ATOM 65 C LYS A 5 3.447 9.870 1.194 1.00 0.00 C ATOM 66 O LYS A 5 3.486 10.798 1.977 1.00 0.00 O ATOM 67 CB LYS A 5 3.366 10.163 -1.303 1.00 0.00 C ATOM 68 CG LYS A 5 3.972 8.844 -1.788 1.00 0.00 C ATOM 69 CD LYS A 5 4.401 8.984 -3.249 1.00 0.00 C ATOM 70 CE LYS A 5 3.578 8.028 -4.117 1.00 0.00 C ATOM 71 NZ LYS A 5 4.406 7.807 -5.335 1.00 0.00 N ATOM 0 H LYS A 5 2.051 11.980 0.140 1.00 0.00 H new ATOM 0 HA LYS A 5 2.016 8.955 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.737 10.594 -2.081 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.156 10.884 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.830 8.577 -1.170 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.244 8.039 -1.688 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.258 10.011 -3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.463 8.761 -3.350 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.383 7.090 -3.596 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.610 8.459 -4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.909 7.161 -5.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.570 8.716 -5.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.319 7.390 -5.063 1.00 0.00 H new ATOM 85 N CYS A 6 4.174 8.800 1.373 1.00 0.00 N ATOM 86 CA CYS A 6 5.074 8.701 2.557 1.00 0.00 C ATOM 87 C CYS A 6 6.539 8.765 2.114 1.00 0.00 C ATOM 88 O CYS A 6 6.887 9.467 1.186 1.00 0.00 O ATOM 89 CB CYS A 6 4.758 7.341 3.178 1.00 0.00 C ATOM 90 SG CYS A 6 2.993 7.254 3.572 1.00 0.00 S ATOM 0 H CYS A 6 4.183 7.991 0.751 1.00 0.00 H new ATOM 0 HA CYS A 6 4.922 9.517 3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.027 6.542 2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.351 7.195 4.081 1.00 0.00 H new ATOM 0 HG CYS A 6 2.841 7.111 4.855 1.00 0.00 H new ATOM 95 N SER A 7 7.400 8.037 2.772 1.00 0.00 N ATOM 96 CA SER A 7 8.841 8.057 2.388 1.00 0.00 C ATOM 97 C SER A 7 9.427 6.645 2.469 1.00 0.00 C ATOM 98 O SER A 7 8.710 5.670 2.565 1.00 0.00 O ATOM 99 CB SER A 7 9.510 8.977 3.408 1.00 0.00 C ATOM 100 OG SER A 7 10.795 9.353 2.929 1.00 0.00 O ATOM 0 H SER A 7 7.168 7.430 3.558 1.00 0.00 H new ATOM 0 HA SER A 7 8.993 8.405 1.366 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.897 9.863 3.573 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.601 8.469 4.368 1.00 0.00 H new ATOM 0 HG SER A 7 11.227 9.945 3.580 1.00 0.00 H new ATOM 106 N SER A 8 10.726 6.528 2.433 1.00 0.00 N ATOM 107 CA SER A 8 11.354 5.178 2.508 1.00 0.00 C ATOM 108 C SER A 8 11.449 4.717 3.965 1.00 0.00 C ATOM 109 O SER A 8 12.048 3.704 4.268 1.00 0.00 O ATOM 110 CB SER A 8 12.749 5.356 1.911 1.00 0.00 C ATOM 111 OG SER A 8 12.714 6.393 0.938 1.00 0.00 O ATOM 0 H SER A 8 11.379 7.308 2.355 1.00 0.00 H new ATOM 0 HA SER A 8 10.775 4.424 1.974 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.465 5.602 2.696 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.084 4.424 1.455 1.00 0.00 H new ATOM 0 HG SER A 8 13.608 6.511 0.554 1.00 0.00 H new ATOM 117 N ASP A 9 10.862 5.451 4.869 1.00 0.00 N ATOM 118 CA ASP A 9 10.919 5.053 6.305 1.00 0.00 C ATOM 119 C ASP A 9 9.508 4.783 6.836 1.00 0.00 C ATOM 120 O ASP A 9 9.246 4.900 8.017 1.00 0.00 O ATOM 121 CB ASP A 9 11.543 6.249 7.025 1.00 0.00 C ATOM 122 CG ASP A 9 12.960 5.890 7.478 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.618 5.148 6.768 1.00 0.00 O ATOM 124 OD2 ASP A 9 13.362 6.362 8.529 1.00 0.00 O ATOM 0 H ASP A 9 10.345 6.309 4.676 1.00 0.00 H new ATOM 0 HA ASP A 9 11.496 4.141 6.457 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.570 7.113 6.361 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.934 6.527 7.885 1.00 0.00 H new ATOM 129 N MET A 10 8.598 4.422 5.974 1.00 0.00 N ATOM 130 CA MET A 10 7.206 4.145 6.432 1.00 0.00 C ATOM 131 C MET A 10 6.599 3.001 5.616 1.00 0.00 C ATOM 132 O MET A 10 5.400 2.921 5.437 1.00 0.00 O ATOM 133 CB MET A 10 6.440 5.445 6.183 1.00 0.00 C ATOM 134 CG MET A 10 5.095 5.391 6.910 1.00 0.00 C ATOM 135 SD MET A 10 4.121 6.859 6.491 1.00 0.00 S ATOM 136 CE MET A 10 4.661 7.893 7.876 1.00 0.00 C ATOM 0 H MET A 10 8.757 4.307 4.973 1.00 0.00 H new ATOM 0 HA MET A 10 7.168 3.844 7.479 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.022 6.296 6.536 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.282 5.588 5.114 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.553 4.489 6.627 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.254 5.342 7.987 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.174 8.866 7.815 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.393 7.411 8.816 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.742 8.025 7.832 1.00 0.00 H new ATOM 146 N ASN A 11 7.418 2.112 5.123 1.00 0.00 N ATOM 147 CA ASN A 11 6.886 0.973 4.321 1.00 0.00 C ATOM 148 C ASN A 11 7.043 -0.338 5.097 1.00 0.00 C ATOM 149 O ASN A 11 7.160 -1.401 4.522 1.00 0.00 O ATOM 150 CB ASN A 11 7.737 0.949 3.051 1.00 0.00 C ATOM 151 CG ASN A 11 9.217 1.032 3.427 1.00 0.00 C ATOM 152 OD1 ASN A 11 9.704 0.237 4.207 1.00 0.00 O ATOM 153 ND2 ASN A 11 9.960 1.967 2.900 1.00 0.00 N ATOM 0 H ASN A 11 8.431 2.125 5.241 1.00 0.00 H new ATOM 0 HA ASN A 11 5.825 1.086 4.098 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.544 0.035 2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.468 1.784 2.404 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.949 2.030 3.143 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.552 2.634 2.245 1.00 0.00 H new ATOM 160 N GLY A 12 7.049 -0.269 6.400 1.00 0.00 N ATOM 161 CA GLY A 12 7.200 -1.509 7.213 1.00 0.00 C ATOM 162 C GLY A 12 5.896 -2.308 7.178 1.00 0.00 C ATOM 163 O GLY A 12 5.866 -3.480 7.498 1.00 0.00 O ATOM 0 H GLY A 12 6.956 0.593 6.937 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.019 -2.114 6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.454 -1.253 8.242 1.00 0.00 H new ATOM 167 N TYR A 13 4.816 -1.683 6.793 1.00 0.00 N ATOM 168 CA TYR A 13 3.514 -2.409 6.740 1.00 0.00 C ATOM 169 C TYR A 13 3.386 -3.176 5.421 1.00 0.00 C ATOM 170 O TYR A 13 3.072 -4.349 5.402 1.00 0.00 O ATOM 171 CB TYR A 13 2.449 -1.315 6.829 1.00 0.00 C ATOM 172 CG TYR A 13 1.077 -1.938 6.747 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.654 -2.827 7.740 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.228 -1.626 5.679 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.619 -3.404 7.667 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.045 -2.203 5.605 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.469 -3.092 6.599 1.00 0.00 C ATOM 178 OH TYR A 13 -2.724 -3.662 6.527 1.00 0.00 O ATOM 0 H TYR A 13 4.779 -0.703 6.513 1.00 0.00 H new ATOM 0 HA TYR A 13 3.417 -3.141 7.542 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.555 -0.765 7.764 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.582 -0.597 6.020 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.310 -3.068 8.563 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.555 -0.940 4.912 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.946 -4.090 8.435 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.700 -1.962 4.781 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.185 -3.338 5.725 1.00 0.00 H new ATOM 188 N CYS A 14 3.624 -2.521 4.318 1.00 0.00 N ATOM 189 CA CYS A 14 3.513 -3.214 3.001 1.00 0.00 C ATOM 190 C CYS A 14 4.904 -3.488 2.423 1.00 0.00 C ATOM 191 O CYS A 14 5.682 -2.583 2.195 1.00 0.00 O ATOM 192 CB CYS A 14 2.743 -2.241 2.107 1.00 0.00 C ATOM 193 SG CYS A 14 3.631 -0.667 2.023 1.00 0.00 S ATOM 0 H CYS A 14 3.890 -1.537 4.270 1.00 0.00 H new ATOM 0 HA CYS A 14 3.011 -4.178 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.630 -2.661 1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.739 -2.084 2.502 1.00 0.00 H new ATOM 0 HG CYS A 14 2.789 0.294 1.784 1.00 0.00 H new ATOM 198 N LEU A 15 5.223 -4.731 2.180 1.00 0.00 N ATOM 199 CA LEU A 15 6.564 -5.060 1.615 1.00 0.00 C ATOM 200 C LEU A 15 6.511 -5.061 0.084 1.00 0.00 C ATOM 201 O LEU A 15 7.404 -4.568 -0.577 1.00 0.00 O ATOM 202 CB LEU A 15 6.892 -6.463 2.136 1.00 0.00 C ATOM 203 CG LEU A 15 6.747 -6.515 3.661 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.522 -7.718 4.202 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.308 -5.234 4.285 1.00 0.00 C ATOM 0 H LEU A 15 4.614 -5.532 2.348 1.00 0.00 H new ATOM 0 HA LEU A 15 7.318 -4.330 1.909 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.226 -7.193 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.909 -6.735 1.852 1.00 0.00 H new ATOM 0 HG LEU A 15 5.691 -6.607 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.421 -7.758 5.287 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.123 -8.634 3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.575 -7.620 3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.201 -5.280 5.369 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.363 -5.136 4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.760 -4.373 3.902 1.00 0.00 H new ATOM 217 N HIS A 16 5.476 -5.617 -0.486 1.00 0.00 N ATOM 218 CA HIS A 16 5.372 -5.657 -1.975 1.00 0.00 C ATOM 219 C HIS A 16 4.241 -4.741 -2.448 1.00 0.00 C ATOM 220 O HIS A 16 3.121 -5.171 -2.638 1.00 0.00 O ATOM 221 CB HIS A 16 5.057 -7.117 -2.315 1.00 0.00 C ATOM 222 CG HIS A 16 5.892 -8.027 -1.459 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.604 -8.244 -0.123 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.013 -8.773 -1.727 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.532 -9.085 0.362 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.416 -9.441 -0.574 1.00 0.00 N ATOM 0 H HIS A 16 4.697 -6.046 0.014 1.00 0.00 H new ATOM 0 HA HIS A 16 6.285 -5.315 -2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.998 -7.318 -2.152 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.259 -7.307 -3.369 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.507 -8.833 -2.686 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.560 -9.431 1.385 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.214 -10.067 -0.467 1.00 0.00 H new ATOM 234 N GLY A 17 4.525 -3.483 -2.642 1.00 0.00 N ATOM 235 CA GLY A 17 3.464 -2.544 -3.103 1.00 0.00 C ATOM 236 C GLY A 17 3.967 -1.105 -2.990 1.00 0.00 C ATOM 237 O GLY A 17 5.152 -0.859 -2.874 1.00 0.00 O ATOM 0 H GLY A 17 5.445 -3.065 -2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.193 -2.765 -4.135 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.564 -2.673 -2.502 1.00 0.00 H new ATOM 241 N GLN A 18 3.077 -0.152 -3.023 1.00 0.00 N ATOM 242 CA GLN A 18 3.506 1.272 -2.917 1.00 0.00 C ATOM 243 C GLN A 18 2.792 1.950 -1.743 1.00 0.00 C ATOM 244 O GLN A 18 1.705 1.564 -1.359 1.00 0.00 O ATOM 245 CB GLN A 18 3.090 1.911 -4.242 1.00 0.00 C ATOM 246 CG GLN A 18 4.335 2.225 -5.074 1.00 0.00 C ATOM 247 CD GLN A 18 3.932 2.455 -6.531 1.00 0.00 C ATOM 248 OE1 GLN A 18 2.854 2.075 -6.942 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.757 3.069 -7.334 1.00 0.00 N ATOM 0 H GLN A 18 2.072 -0.297 -3.119 1.00 0.00 H new ATOM 0 HA GLN A 18 4.577 1.371 -2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.433 1.237 -4.792 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.525 2.824 -4.055 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.835 3.110 -4.680 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.046 1.402 -5.008 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.662 3.388 -6.989 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.497 3.230 -8.307 1.00 0.00 H new ATOM 258 N CYS A 19 3.394 2.955 -1.169 1.00 0.00 N ATOM 259 CA CYS A 19 2.749 3.653 -0.020 1.00 0.00 C ATOM 260 C CYS A 19 1.919 4.840 -0.518 1.00 0.00 C ATOM 261 O CYS A 19 2.257 5.481 -1.493 1.00 0.00 O ATOM 262 CB CYS A 19 3.909 4.138 0.850 1.00 0.00 C ATOM 263 SG CYS A 19 3.307 4.481 2.521 1.00 0.00 S ATOM 0 H CYS A 19 4.304 3.323 -1.445 1.00 0.00 H new ATOM 0 HA CYS A 19 2.071 3.001 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.694 3.382 0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.350 5.037 0.419 1.00 0.00 H new ATOM 0 HG CYS A 19 3.049 5.750 2.637 1.00 0.00 H new ATOM 268 N ILE A 20 0.834 5.136 0.145 1.00 0.00 N ATOM 269 CA ILE A 20 -0.019 6.283 -0.291 1.00 0.00 C ATOM 270 C ILE A 20 -0.787 6.843 0.908 1.00 0.00 C ATOM 271 O ILE A 20 -0.584 6.430 2.033 1.00 0.00 O ATOM 272 CB ILE A 20 -1.006 5.718 -1.327 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.439 4.457 -1.993 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.265 6.772 -2.402 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.497 3.855 -2.918 1.00 0.00 C ATOM 0 H ILE A 20 0.500 4.635 0.969 1.00 0.00 H new ATOM 0 HA ILE A 20 0.582 7.089 -0.712 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.933 5.459 -0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.459 4.704 -2.560 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.147 3.731 -1.234 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.964 6.376 -3.139 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.689 7.664 -1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.327 7.029 -2.894 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.098 2.959 -3.393 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.382 3.594 -2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.767 4.582 -3.684 1.00 0.00 H new ATOM 287 N TYR A 21 -1.672 7.777 0.682 1.00 0.00 N ATOM 288 CA TYR A 21 -2.451 8.351 1.814 1.00 0.00 C ATOM 289 C TYR A 21 -3.841 8.771 1.328 1.00 0.00 C ATOM 290 O TYR A 21 -3.979 9.444 0.327 1.00 0.00 O ATOM 291 CB TYR A 21 -1.648 9.567 2.267 1.00 0.00 C ATOM 292 CG TYR A 21 -2.365 10.241 3.410 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.455 11.079 3.151 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.943 10.026 4.726 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.124 11.702 4.211 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.611 10.650 5.786 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.701 11.489 5.529 1.00 0.00 C ATOM 298 OH TYR A 21 -4.362 12.102 6.573 1.00 0.00 O ATOM 0 H TYR A 21 -1.888 8.166 -0.236 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.598 7.638 2.625 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.649 9.262 2.579 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.524 10.264 1.439 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.780 11.245 2.134 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.102 9.378 4.924 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.967 12.347 4.012 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.285 10.484 6.802 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.942 11.847 7.421 1.00 0.00 H new ATOM 308 N LEU A 22 -4.875 8.372 2.019 1.00 0.00 N ATOM 309 CA LEU A 22 -6.253 8.748 1.575 1.00 0.00 C ATOM 310 C LEU A 22 -6.711 10.049 2.244 1.00 0.00 C ATOM 311 O LEU A 22 -6.588 10.221 3.440 1.00 0.00 O ATOM 312 CB LEU A 22 -7.138 7.580 2.006 1.00 0.00 C ATOM 313 CG LEU A 22 -7.468 6.714 0.791 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.478 7.442 -0.098 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.191 6.439 -0.009 1.00 0.00 C ATOM 0 H LEU A 22 -4.829 7.806 2.866 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.299 8.925 0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.628 6.984 2.763 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.056 7.954 2.459 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.894 5.769 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.713 6.823 -0.964 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.389 7.634 0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.053 8.388 -0.432 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.430 5.821 -0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.761 7.383 -0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.472 5.917 0.622 1.00 0.00 H new ATOM 327 N VAL A 23 -7.244 10.965 1.476 1.00 0.00 N ATOM 328 CA VAL A 23 -7.717 12.255 2.063 1.00 0.00 C ATOM 329 C VAL A 23 -9.190 12.147 2.472 1.00 0.00 C ATOM 330 O VAL A 23 -9.640 12.818 3.380 1.00 0.00 O ATOM 331 CB VAL A 23 -7.523 13.293 0.956 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.420 14.507 1.213 1.00 0.00 C ATOM 333 CG2 VAL A 23 -6.061 13.738 0.949 1.00 0.00 C ATOM 0 H VAL A 23 -7.372 10.875 0.468 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.168 12.526 2.965 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.788 12.853 -0.006 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.275 15.241 0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.463 14.192 1.230 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.161 14.954 2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.910 14.479 0.164 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.810 14.177 1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.419 12.877 0.764 1.00 0.00 H new ATOM 343 N ASP A 24 -9.943 11.297 1.827 1.00 0.00 N ATOM 344 CA ASP A 24 -11.377 11.144 2.209 1.00 0.00 C ATOM 345 C ASP A 24 -11.450 10.297 3.479 1.00 0.00 C ATOM 346 O ASP A 24 -12.414 10.327 4.217 1.00 0.00 O ATOM 347 CB ASP A 24 -12.031 10.421 1.032 1.00 0.00 C ATOM 348 CG ASP A 24 -11.834 11.239 -0.245 1.00 0.00 C ATOM 349 OD1 ASP A 24 -12.467 12.275 -0.365 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.052 10.817 -1.081 1.00 0.00 O ATOM 0 H ASP A 24 -9.630 10.705 1.057 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.875 12.093 2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.594 9.430 0.912 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -13.094 10.279 1.225 1.00 0.00 H new ATOM 355 N MET A 25 -10.405 9.565 3.742 1.00 0.00 N ATOM 356 CA MET A 25 -10.338 8.725 4.964 1.00 0.00 C ATOM 357 C MET A 25 -8.906 8.788 5.490 1.00 0.00 C ATOM 358 O MET A 25 -8.205 7.796 5.524 1.00 0.00 O ATOM 359 CB MET A 25 -10.691 7.308 4.507 1.00 0.00 C ATOM 360 CG MET A 25 -12.023 7.331 3.756 1.00 0.00 C ATOM 361 SD MET A 25 -12.877 5.754 3.999 1.00 0.00 S ATOM 362 CE MET A 25 -11.639 4.700 3.204 1.00 0.00 C ATOM 0 H MET A 25 -9.578 9.514 3.147 1.00 0.00 H new ATOM 0 HA MET A 25 -11.013 9.050 5.756 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.905 6.916 3.862 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.758 6.643 5.368 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.642 8.152 4.117 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.851 7.504 2.694 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.092 3.745 2.936 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.267 5.191 2.304 1.00 0.00 H new ATOM 0 HE3 MET A 25 -10.811 4.528 3.892 1.00 0.00 H new ATOM 372 N SER A 26 -8.468 9.969 5.856 1.00 0.00 N ATOM 373 CA SER A 26 -7.069 10.165 6.350 1.00 0.00 C ATOM 374 C SER A 26 -6.533 8.905 7.028 1.00 0.00 C ATOM 375 O SER A 26 -6.667 8.713 8.221 1.00 0.00 O ATOM 376 CB SER A 26 -7.155 11.324 7.338 1.00 0.00 C ATOM 377 OG SER A 26 -8.364 11.225 8.077 1.00 0.00 O ATOM 0 H SER A 26 -9.031 10.819 5.833 1.00 0.00 H new ATOM 0 HA SER A 26 -6.381 10.375 5.532 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.300 11.304 8.014 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.118 12.274 6.805 1.00 0.00 H new ATOM 0 HG SER A 26 -8.420 11.968 8.714 1.00 0.00 H new ATOM 383 N GLN A 27 -5.920 8.051 6.258 1.00 0.00 N ATOM 384 CA GLN A 27 -5.354 6.794 6.814 1.00 0.00 C ATOM 385 C GLN A 27 -4.287 6.260 5.856 1.00 0.00 C ATOM 386 O GLN A 27 -4.373 6.440 4.657 1.00 0.00 O ATOM 387 CB GLN A 27 -6.538 5.829 6.902 1.00 0.00 C ATOM 388 CG GLN A 27 -6.023 4.393 7.013 1.00 0.00 C ATOM 389 CD GLN A 27 -6.662 3.712 8.223 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.059 3.622 9.275 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.868 3.223 8.121 1.00 0.00 N ATOM 0 H GLN A 27 -5.786 8.173 5.254 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.882 6.932 7.787 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.155 6.073 7.767 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.170 5.932 6.020 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.260 3.840 6.104 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.938 4.392 7.113 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.376 3.297 7.239 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.303 2.767 8.923 1.00 0.00 H new ATOM 400 N ASN A 28 -3.278 5.617 6.370 1.00 0.00 N ATOM 401 CA ASN A 28 -2.210 5.088 5.479 1.00 0.00 C ATOM 402 C ASN A 28 -2.808 4.147 4.431 1.00 0.00 C ATOM 403 O ASN A 28 -3.549 3.237 4.747 1.00 0.00 O ATOM 404 CB ASN A 28 -1.256 4.330 6.403 1.00 0.00 C ATOM 405 CG ASN A 28 -0.053 5.215 6.734 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.674 5.625 5.852 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.190 5.528 7.977 1.00 0.00 N ATOM 0 H ASN A 28 -3.146 5.435 7.365 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.700 5.882 4.934 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.772 4.043 7.319 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.923 3.410 5.923 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.990 6.117 8.208 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.420 5.184 8.718 1.00 0.00 H new ATOM 414 N TYR A 29 -2.486 4.363 3.186 1.00 0.00 N ATOM 415 CA TYR A 29 -3.027 3.489 2.108 1.00 0.00 C ATOM 416 C TYR A 29 -1.875 2.825 1.351 1.00 0.00 C ATOM 417 O TYR A 29 -1.162 3.464 0.603 1.00 0.00 O ATOM 418 CB TYR A 29 -3.799 4.429 1.188 1.00 0.00 C ATOM 419 CG TYR A 29 -4.486 3.623 0.112 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.725 2.967 -0.864 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.882 3.526 0.095 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.362 2.215 -1.858 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.519 2.773 -0.899 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.758 2.118 -1.876 1.00 0.00 C ATOM 425 OH TYR A 29 -6.387 1.376 -2.855 1.00 0.00 O ATOM 0 H TYR A 29 -1.869 5.110 2.868 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.660 2.691 2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.535 4.994 1.761 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.121 5.154 0.738 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.648 3.041 -0.850 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.468 4.032 0.848 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.776 1.709 -2.611 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.596 2.697 -0.912 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.357 1.413 -2.721 1.00 0.00 H new ATOM 435 N CYS A 30 -1.681 1.549 1.541 1.00 0.00 N ATOM 436 CA CYS A 30 -0.568 0.856 0.834 1.00 0.00 C ATOM 437 C CYS A 30 -1.123 -0.149 -0.180 1.00 0.00 C ATOM 438 O CYS A 30 -1.716 -1.147 0.181 1.00 0.00 O ATOM 439 CB CYS A 30 0.209 0.133 1.934 1.00 0.00 C ATOM 440 SG CYS A 30 1.438 1.258 2.643 1.00 0.00 S ATOM 0 H CYS A 30 -2.243 0.958 2.153 1.00 0.00 H new ATOM 0 HA CYS A 30 0.061 1.551 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.474 -0.212 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.701 -0.750 1.526 1.00 0.00 H new ATOM 0 HG CYS A 30 2.435 0.570 3.116 1.00 0.00 H new ATOM 445 N ARG A 31 -0.929 0.102 -1.447 1.00 0.00 N ATOM 446 CA ARG A 31 -1.439 -0.847 -2.479 1.00 0.00 C ATOM 447 C ARG A 31 -0.485 -2.036 -2.602 1.00 0.00 C ATOM 448 O ARG A 31 0.662 -1.888 -2.974 1.00 0.00 O ATOM 449 CB ARG A 31 -1.480 -0.045 -3.786 1.00 0.00 C ATOM 450 CG ARG A 31 -1.623 -0.996 -4.981 1.00 0.00 C ATOM 451 CD ARG A 31 -3.068 -1.494 -5.076 1.00 0.00 C ATOM 452 NE ARG A 31 -3.120 -2.695 -4.199 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.256 -3.072 -3.678 1.00 0.00 C ATOM 454 NH1 ARG A 31 -4.733 -2.451 -2.634 1.00 0.00 N ATOM 455 NH2 ARG A 31 -4.915 -4.068 -4.202 1.00 0.00 N ATOM 0 H ARG A 31 -0.441 0.920 -1.811 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.421 -1.246 -2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.315 0.656 -3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.570 0.546 -3.888 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.344 -0.483 -5.901 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.944 -1.841 -4.869 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.771 -0.731 -4.742 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.333 -1.744 -6.103 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.269 -3.223 -4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.218 -1.671 -2.225 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.621 -2.746 -2.227 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.543 -4.552 -5.019 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.803 -4.363 -3.795 1.00 0.00 H new ATOM 469 N CYS A 32 -0.948 -3.214 -2.292 1.00 0.00 N ATOM 470 CA CYS A 32 -0.061 -4.411 -2.392 1.00 0.00 C ATOM 471 C CYS A 32 0.042 -4.866 -3.848 1.00 0.00 C ATOM 472 O CYS A 32 -0.609 -4.330 -4.723 1.00 0.00 O ATOM 473 CB CYS A 32 -0.736 -5.491 -1.542 1.00 0.00 C ATOM 474 SG CYS A 32 -0.636 -5.030 0.206 1.00 0.00 S ATOM 0 H CYS A 32 -1.899 -3.402 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 32 0.951 -4.200 -2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.778 -5.606 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.250 -6.453 -1.704 1.00 0.00 H new ATOM 0 HG CYS A 32 0.611 -4.951 0.563 1.00 0.00 H new ATOM 479 N GLU A 33 0.853 -5.851 -4.116 1.00 0.00 N ATOM 480 CA GLU A 33 0.991 -6.335 -5.517 1.00 0.00 C ATOM 481 C GLU A 33 -0.188 -7.241 -5.868 1.00 0.00 C ATOM 482 O GLU A 33 -0.319 -8.337 -5.360 1.00 0.00 O ATOM 483 CB GLU A 33 2.303 -7.119 -5.537 1.00 0.00 C ATOM 484 CG GLU A 33 2.332 -8.051 -6.751 1.00 0.00 C ATOM 485 CD GLU A 33 3.784 -8.364 -7.119 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.645 -7.572 -6.774 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.010 -9.389 -7.741 1.00 0.00 O ATOM 0 H GLU A 33 1.425 -6.340 -3.427 1.00 0.00 H new ATOM 0 HA GLU A 33 0.997 -5.523 -6.244 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.148 -6.431 -5.575 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.405 -7.699 -4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.795 -8.973 -6.528 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.825 -7.583 -7.595 1.00 0.00 H new ATOM 494 N VAL A 34 -1.046 -6.789 -6.735 1.00 0.00 N ATOM 495 CA VAL A 34 -2.220 -7.621 -7.121 1.00 0.00 C ATOM 496 C VAL A 34 -1.770 -9.062 -7.372 1.00 0.00 C ATOM 497 O VAL A 34 -1.220 -9.379 -8.408 1.00 0.00 O ATOM 498 CB VAL A 34 -2.759 -6.988 -8.406 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.051 -7.694 -8.818 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.053 -5.505 -8.166 1.00 0.00 C ATOM 0 H VAL A 34 -0.987 -5.880 -7.194 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.983 -7.653 -6.343 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.015 -7.090 -9.196 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.436 -7.244 -9.733 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.849 -8.751 -8.991 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.791 -7.591 -8.024 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.437 -5.057 -9.083 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.796 -5.405 -7.375 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.136 -4.996 -7.869 1.00 0.00 H new ATOM 510 N GLY A 35 -1.996 -9.937 -6.430 1.00 0.00 N ATOM 511 CA GLY A 35 -1.574 -11.353 -6.617 1.00 0.00 C ATOM 512 C GLY A 35 -1.147 -11.957 -5.275 1.00 0.00 C ATOM 513 O GLY A 35 -0.914 -13.146 -5.169 1.00 0.00 O ATOM 0 H GLY A 35 -2.453 -9.733 -5.542 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.394 -11.932 -7.041 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.748 -11.404 -7.327 1.00 0.00 H new ATOM 517 N TYR A 36 -1.040 -11.157 -4.246 1.00 0.00 N ATOM 518 CA TYR A 36 -0.626 -11.704 -2.920 1.00 0.00 C ATOM 519 C TYR A 36 -1.817 -12.382 -2.242 1.00 0.00 C ATOM 520 O TYR A 36 -2.918 -12.372 -2.755 1.00 0.00 O ATOM 521 CB TYR A 36 -0.162 -10.492 -2.113 1.00 0.00 C ATOM 522 CG TYR A 36 1.323 -10.595 -1.878 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.805 -11.312 -0.777 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.219 -9.984 -2.764 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.183 -11.418 -0.563 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.597 -10.088 -2.547 1.00 0.00 C ATOM 527 CZ TYR A 36 4.079 -10.807 -1.447 1.00 0.00 C ATOM 528 OH TYR A 36 5.439 -10.912 -1.233 1.00 0.00 O ATOM 0 H TYR A 36 -1.220 -10.153 -4.266 1.00 0.00 H new ATOM 0 HA TYR A 36 0.161 -12.453 -3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.395 -9.572 -2.649 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.691 -10.449 -1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.114 -11.783 -0.094 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.846 -9.433 -3.615 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.556 -11.972 0.286 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.289 -9.614 -3.228 1.00 0.00 H new ATOM 0 HH TYR A 36 5.879 -11.201 -2.060 1.00 0.00 H new ATOM 538 N THR A 37 -1.616 -12.977 -1.095 1.00 0.00 N ATOM 539 CA THR A 37 -2.767 -13.653 -0.416 1.00 0.00 C ATOM 540 C THR A 37 -3.112 -12.937 0.894 1.00 0.00 C ATOM 541 O THR A 37 -3.623 -13.526 1.825 1.00 0.00 O ATOM 542 CB THR A 37 -2.329 -15.109 -0.160 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.863 -15.556 1.078 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.801 -15.225 -0.121 1.00 0.00 C ATOM 0 H THR A 37 -0.723 -13.026 -0.604 1.00 0.00 H new ATOM 0 HA THR A 37 -3.666 -13.625 -1.032 1.00 0.00 H new ATOM 0 HB THR A 37 -2.705 -15.727 -0.975 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.280 -16.247 1.455 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.519 -16.262 0.061 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.387 -14.899 -1.075 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.409 -14.597 0.679 1.00 0.00 H new ATOM 552 N GLY A 38 -2.854 -11.663 0.965 1.00 0.00 N ATOM 553 CA GLY A 38 -3.181 -10.908 2.207 1.00 0.00 C ATOM 554 C GLY A 38 -3.307 -9.419 1.885 1.00 0.00 C ATOM 555 O GLY A 38 -2.753 -8.935 0.919 1.00 0.00 O ATOM 0 H GLY A 38 -2.431 -11.111 0.219 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.113 -11.278 2.635 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.403 -11.064 2.955 1.00 0.00 H new ATOM 559 N VAL A 39 -4.027 -8.688 2.691 1.00 0.00 N ATOM 560 CA VAL A 39 -4.183 -7.226 2.436 1.00 0.00 C ATOM 561 C VAL A 39 -2.999 -6.465 3.036 1.00 0.00 C ATOM 562 O VAL A 39 -3.158 -5.426 3.645 1.00 0.00 O ATOM 563 CB VAL A 39 -5.481 -6.837 3.143 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.264 -6.865 4.657 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.891 -5.426 2.715 1.00 0.00 C ATOM 0 H VAL A 39 -4.514 -9.039 3.515 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.213 -6.990 1.372 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.267 -7.543 2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.189 -6.588 5.162 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.970 -7.869 4.964 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.478 -6.159 4.925 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.817 -5.148 3.219 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.105 -4.721 2.985 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.044 -5.403 1.636 1.00 0.00 H new ATOM 575 N ARG A 40 -1.813 -6.982 2.875 1.00 0.00 N ATOM 576 CA ARG A 40 -0.617 -6.302 3.442 1.00 0.00 C ATOM 577 C ARG A 40 0.652 -6.798 2.730 1.00 0.00 C ATOM 578 O ARG A 40 1.745 -6.712 3.251 1.00 0.00 O ATOM 579 CB ARG A 40 -0.633 -6.688 4.920 1.00 0.00 C ATOM 580 CG ARG A 40 0.640 -6.185 5.612 1.00 0.00 C ATOM 581 CD ARG A 40 1.427 -7.358 6.213 1.00 0.00 C ATOM 582 NE ARG A 40 1.182 -8.531 5.323 1.00 0.00 N ATOM 583 CZ ARG A 40 0.922 -9.697 5.847 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.770 -10.246 6.674 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.188 -10.315 5.546 1.00 0.00 N ATOM 0 H ARG A 40 -1.621 -7.849 2.373 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.629 -5.220 3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.512 -6.263 5.405 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.706 -7.771 5.020 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.264 -5.651 4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.378 -5.476 6.397 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.491 -7.126 6.265 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.096 -7.567 7.230 1.00 0.00 H new ATOM 0 HE ARG A 40 1.218 -8.421 4.310 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.637 -9.763 6.911 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.566 -11.158 7.083 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.852 -9.886 4.901 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.391 -11.227 5.956 1.00 0.00 H new ATOM 599 N CYS A 41 0.499 -7.306 1.529 1.00 0.00 N ATOM 600 CA CYS A 41 1.666 -7.812 0.737 1.00 0.00 C ATOM 601 C CYS A 41 2.793 -8.307 1.645 1.00 0.00 C ATOM 602 O CYS A 41 3.648 -7.551 2.062 1.00 0.00 O ATOM 603 CB CYS A 41 2.139 -6.624 -0.111 1.00 0.00 C ATOM 604 SG CYS A 41 2.268 -5.136 0.912 1.00 0.00 S ATOM 0 H CYS A 41 -0.401 -7.392 1.057 1.00 0.00 H new ATOM 0 HA CYS A 41 1.378 -8.664 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.106 -6.851 -0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.440 -6.452 -0.930 1.00 0.00 H new ATOM 0 HG CYS A 41 2.457 -5.477 2.152 1.00 0.00 H new ATOM 609 N GLU A 42 2.803 -9.573 1.945 1.00 0.00 N ATOM 610 CA GLU A 42 3.879 -10.126 2.816 1.00 0.00 C ATOM 611 C GLU A 42 4.067 -11.616 2.535 1.00 0.00 C ATOM 612 O GLU A 42 5.175 -12.106 2.459 1.00 0.00 O ATOM 613 CB GLU A 42 3.394 -9.909 4.246 1.00 0.00 C ATOM 614 CG GLU A 42 4.518 -10.253 5.225 1.00 0.00 C ATOM 615 CD GLU A 42 4.425 -11.730 5.612 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.315 -12.223 5.727 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.465 -12.344 5.784 1.00 0.00 O ATOM 0 H GLU A 42 2.112 -10.252 1.625 1.00 0.00 H new ATOM 0 HA GLU A 42 4.839 -9.642 2.639 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.083 -8.873 4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.522 -10.532 4.444 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.487 -10.046 4.770 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.443 -9.628 6.115 1.00 0.00 H new ATOM 624 N HIS A 43 2.994 -12.345 2.375 1.00 0.00 N ATOM 625 CA HIS A 43 3.137 -13.799 2.094 1.00 0.00 C ATOM 626 C HIS A 43 2.526 -14.143 0.730 1.00 0.00 C ATOM 627 O HIS A 43 1.401 -13.788 0.413 1.00 0.00 O ATOM 628 CB HIS A 43 2.446 -14.511 3.270 1.00 0.00 C ATOM 629 CG HIS A 43 1.036 -14.922 2.941 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.054 -14.120 3.236 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.519 -16.081 2.419 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.163 -14.805 2.900 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.870 -16.006 2.397 1.00 0.00 N ATOM 0 H HIS A 43 2.036 -11.999 2.426 1.00 0.00 H new ATOM 0 HA HIS A 43 4.177 -14.119 2.024 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.023 -15.393 3.548 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.436 -13.850 4.137 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.022 -13.182 3.635 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.102 -16.923 2.077 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.168 -14.428 3.023 1.00 0.00 H new ATOM 641 N PHE A 44 3.294 -14.812 -0.087 1.00 0.00 N ATOM 642 CA PHE A 44 2.826 -15.184 -1.451 1.00 0.00 C ATOM 643 C PHE A 44 2.087 -16.523 -1.408 1.00 0.00 C ATOM 644 O PHE A 44 2.580 -17.502 -0.884 1.00 0.00 O ATOM 645 CB PHE A 44 4.124 -15.292 -2.257 1.00 0.00 C ATOM 646 CG PHE A 44 3.831 -15.581 -3.712 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.999 -14.729 -4.451 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.411 -16.697 -4.328 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.748 -14.994 -5.802 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.157 -16.962 -5.679 1.00 0.00 C ATOM 651 CZ PHE A 44 3.327 -16.110 -6.416 1.00 0.00 C ATOM 0 H PHE A 44 4.240 -15.121 0.138 1.00 0.00 H new ATOM 0 HA PHE A 44 2.127 -14.467 -1.881 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.688 -14.363 -2.173 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.749 -16.083 -1.843 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.551 -13.868 -3.978 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.054 -17.353 -3.761 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.107 -14.337 -6.371 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.602 -17.825 -6.153 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.133 -16.314 -7.459 1.00 0.00 H new ATOM 661 N PHE A 45 0.901 -16.566 -1.946 1.00 0.00 N ATOM 662 CA PHE A 45 0.116 -17.832 -1.932 1.00 0.00 C ATOM 663 C PHE A 45 0.435 -18.664 -3.182 1.00 0.00 C ATOM 664 O PHE A 45 0.505 -19.877 -3.133 1.00 0.00 O ATOM 665 CB PHE A 45 -1.349 -17.363 -1.904 1.00 0.00 C ATOM 666 CG PHE A 45 -2.186 -18.108 -2.925 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.407 -19.484 -2.779 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.736 -17.423 -4.014 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.178 -20.172 -3.722 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.506 -18.112 -4.959 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.727 -19.487 -4.813 1.00 0.00 C ATOM 0 H PHE A 45 0.439 -15.776 -2.397 1.00 0.00 H new ATOM 0 HA PHE A 45 0.345 -18.477 -1.084 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.764 -17.518 -0.908 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.394 -16.293 -2.105 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.982 -20.013 -1.939 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.567 -16.362 -4.126 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.350 -21.232 -3.608 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.929 -17.583 -5.800 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.321 -20.019 -5.542 1.00 0.00 H new ATOM 681 N LEU A 46 0.625 -18.020 -4.299 1.00 0.00 N ATOM 682 CA LEU A 46 0.934 -18.772 -5.549 1.00 0.00 C ATOM 683 C LEU A 46 2.410 -19.174 -5.571 1.00 0.00 C ATOM 684 O LEU A 46 2.962 -19.385 -4.504 1.00 0.00 O ATOM 685 CB LEU A 46 0.631 -17.791 -6.681 1.00 0.00 C ATOM 686 CG LEU A 46 -0.875 -17.546 -6.761 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.133 -16.050 -6.952 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.451 -18.321 -7.948 1.00 0.00 C ATOM 689 OXT LEU A 46 2.963 -19.264 -6.654 1.00 0.00 O ATOM 0 H LEU A 46 0.580 -17.006 -4.402 1.00 0.00 H new ATOM 0 HA LEU A 46 0.353 -19.690 -5.635 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.154 -16.850 -6.509 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.995 -18.190 -7.628 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.353 -17.883 -5.841 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.207 -15.870 -7.010 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.718 -15.499 -6.109 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.659 -15.714 -7.874 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.526 -18.149 -8.008 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.977 -17.981 -8.869 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.261 -19.386 -7.814 1.00 0.00 H new