USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 330 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.285 K(o=-0.28,f=-2.4) USER MOD Single : A 8 HIS : no HD1:sc= -0.13 X(o=-0.13,f=-0.13) USER MOD Single : A 9 SER OG : rot -77:sc= 1.17 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 12 THR OG1 : rot -29:sc= 1.07 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00546 USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= 1.24 (180deg=1.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0138 X(o=-0.014,f=-0.24) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0.197 K(o=0.2,f=-5.1!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.579 9.428 32.745 1.00 0.00 N ATOM 2 CA GLY A 1 25.357 10.539 32.175 1.00 0.00 C ATOM 3 C GLY A 1 24.441 11.556 31.520 1.00 0.00 C ATOM 4 O GLY A 1 24.080 11.394 30.358 1.00 0.00 O ATOM 0 H1 GLY A 1 25.225 8.744 33.188 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.921 9.797 33.461 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.041 8.957 31.990 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.941 11.020 32.959 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.065 10.154 31.441 1.00 0.00 H new ATOM 10 N GLY A 2 24.068 12.621 32.235 1.00 0.00 N ATOM 11 CA GLY A 2 23.104 13.637 31.786 1.00 0.00 C ATOM 12 C GLY A 2 23.669 14.750 30.890 1.00 0.00 C ATOM 13 O GLY A 2 22.967 15.737 30.670 1.00 0.00 O ATOM 0 H GLY A 2 24.436 12.808 33.168 1.00 0.00 H new ATOM 0 HA2 GLY A 2 22.302 13.135 31.246 1.00 0.00 H new ATOM 0 HA3 GLY A 2 22.656 14.098 32.666 1.00 0.00 H new ATOM 17 N CYS A 3 24.917 14.650 30.418 1.00 0.00 N ATOM 18 CA CYS A 3 25.586 15.712 29.656 1.00 0.00 C ATOM 19 C CYS A 3 24.799 16.193 28.416 1.00 0.00 C ATOM 20 O CYS A 3 24.068 15.433 27.765 1.00 0.00 O ATOM 21 CB CYS A 3 27.017 15.280 29.298 1.00 0.00 C ATOM 22 SG CYS A 3 27.187 13.922 28.102 1.00 0.00 S ATOM 0 H CYS A 3 25.497 13.822 30.555 1.00 0.00 H new ATOM 0 HA CYS A 3 25.629 16.585 30.307 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.546 16.148 28.904 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.524 14.988 30.218 1.00 0.00 H new ATOM 27 N ILE A 4 24.935 17.486 28.108 1.00 0.00 N ATOM 28 CA ILE A 4 24.204 18.166 27.027 1.00 0.00 C ATOM 29 C ILE A 4 24.844 17.883 25.656 1.00 0.00 C ATOM 30 O ILE A 4 26.062 17.997 25.504 1.00 0.00 O ATOM 31 CB ILE A 4 24.075 19.678 27.328 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.539 19.985 28.746 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.226 20.384 26.262 1.00 0.00 C ATOM 34 CD1 ILE A 4 22.167 19.378 29.065 1.00 0.00 C ATOM 0 H ILE A 4 25.569 18.105 28.612 1.00 0.00 H new ATOM 0 HA ILE A 4 23.193 17.762 26.980 1.00 0.00 H new ATOM 0 HB ILE A 4 25.090 20.074 27.294 1.00 0.00 H new ATOM 0 HG12 ILE A 4 24.260 19.620 29.478 1.00 0.00 H new ATOM 0 HG13 ILE A 4 23.479 21.066 28.869 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.153 21.445 26.500 1.00 0.00 H new ATOM 0 HG22 ILE A 4 23.694 20.262 25.285 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.228 19.946 26.243 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.877 19.648 30.080 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.427 19.761 28.362 1.00 0.00 H new ATOM 0 HD13 ILE A 4 22.221 18.293 28.980 1.00 0.00 H new ATOM 46 N LYS A 5 24.025 17.508 24.667 1.00 0.00 N ATOM 47 CA LYS A 5 24.459 17.135 23.306 1.00 0.00 C ATOM 48 C LYS A 5 24.956 18.327 22.477 1.00 0.00 C ATOM 49 O LYS A 5 24.658 19.489 22.768 1.00 0.00 O ATOM 50 CB LYS A 5 23.312 16.421 22.577 1.00 0.00 C ATOM 51 CG LYS A 5 22.959 15.068 23.208 1.00 0.00 C ATOM 52 CD LYS A 5 21.855 14.382 22.397 1.00 0.00 C ATOM 53 CE LYS A 5 21.425 13.106 23.115 1.00 0.00 C ATOM 54 NZ LYS A 5 20.302 12.445 22.419 1.00 0.00 N1+ ATOM 0 H LYS A 5 23.014 17.452 24.789 1.00 0.00 H new ATOM 0 HA LYS A 5 25.311 16.465 23.417 1.00 0.00 H new ATOM 0 HB2 LYS A 5 22.430 17.061 22.583 1.00 0.00 H new ATOM 0 HB3 LYS A 5 23.589 16.269 21.534 1.00 0.00 H new ATOM 0 HG2 LYS A 5 23.844 14.432 23.243 1.00 0.00 H new ATOM 0 HG3 LYS A 5 22.629 15.213 24.237 1.00 0.00 H new ATOM 0 HD2 LYS A 5 21.003 15.052 22.280 1.00 0.00 H new ATOM 0 HD3 LYS A 5 22.216 14.146 21.396 1.00 0.00 H new ATOM 0 HE2 LYS A 5 22.270 12.420 23.177 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.131 13.344 24.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.035 11.581 22.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 19.488 13.091 22.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 20.591 12.196 21.452 1.00 0.00 H new ATOM 68 N TRP A 6 25.689 18.029 21.402 1.00 0.00 N ATOM 69 CA TRP A 6 26.294 19.046 20.541 1.00 0.00 C ATOM 70 C TRP A 6 25.246 19.958 19.882 1.00 0.00 C ATOM 71 O TRP A 6 24.200 19.502 19.411 1.00 0.00 O ATOM 72 CB TRP A 6 27.197 18.391 19.490 1.00 0.00 C ATOM 73 CG TRP A 6 28.139 19.362 18.851 1.00 0.00 C ATOM 74 CD1 TRP A 6 27.905 20.074 17.726 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.443 19.805 19.339 1.00 0.00 C ATOM 76 NE1 TRP A 6 28.950 20.950 17.505 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.940 20.808 18.453 1.00 0.00 C ATOM 78 CE3 TRP A 6 30.259 19.455 20.439 1.00 0.00 C ATOM 79 CZ2 TRP A 6 31.182 21.431 18.648 1.00 0.00 C ATOM 80 CZ3 TRP A 6 31.508 20.076 20.642 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.970 21.061 19.751 1.00 0.00 C ATOM 0 H TRP A 6 25.880 17.072 21.104 1.00 0.00 H new ATOM 0 HA TRP A 6 26.906 19.686 21.177 1.00 0.00 H new ATOM 0 HB2 TRP A 6 27.770 17.590 19.958 1.00 0.00 H new ATOM 0 HB3 TRP A 6 26.577 17.932 18.720 1.00 0.00 H new ATOM 0 HD1 TRP A 6 27.034 19.973 17.096 1.00 0.00 H new ATOM 0 HE1 TRP A 6 28.985 21.619 16.736 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.920 18.701 21.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 31.528 22.186 17.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 32.115 19.793 21.489 1.00 0.00 H new ATOM 0 HH2 TRP A 6 32.928 21.532 19.914 1.00 0.00 H new ATOM 92 N ASN A 7 25.542 21.258 19.842 1.00 0.00 N ATOM 93 CA ASN A 7 24.707 22.337 19.304 1.00 0.00 C ATOM 94 C ASN A 7 23.307 22.470 19.958 1.00 0.00 C ATOM 95 O ASN A 7 22.408 23.084 19.381 1.00 0.00 O ATOM 96 CB ASN A 7 24.713 22.246 17.764 1.00 0.00 C ATOM 97 CG ASN A 7 24.257 23.506 17.044 1.00 0.00 C ATOM 98 OD1 ASN A 7 24.313 24.617 17.553 1.00 0.00 O ATOM 99 ND2 ASN A 7 23.805 23.371 15.821 1.00 0.00 N ATOM 0 H ASN A 7 26.427 21.609 20.207 1.00 0.00 H new ATOM 0 HA ASN A 7 25.151 23.292 19.586 1.00 0.00 H new ATOM 0 HB2 ASN A 7 25.723 22.002 17.433 1.00 0.00 H new ATOM 0 HB3 ASN A 7 24.070 21.420 17.461 1.00 0.00 H new ATOM 0 HD21 ASN A 7 23.501 24.191 15.296 1.00 0.00 H new ATOM 0 HD22 ASN A 7 23.757 22.446 15.394 1.00 0.00 H new ATOM 106 N HIS A 8 23.071 21.915 21.154 1.00 0.00 N ATOM 107 CA HIS A 8 21.850 22.195 21.935 1.00 0.00 C ATOM 108 C HIS A 8 21.954 23.549 22.659 1.00 0.00 C ATOM 109 O HIS A 8 23.050 23.964 23.039 1.00 0.00 O ATOM 110 CB HIS A 8 21.552 21.064 22.932 1.00 0.00 C ATOM 111 CG HIS A 8 20.979 19.797 22.336 1.00 0.00 C ATOM 112 ND1 HIS A 8 20.136 18.920 23.022 1.00 0.00 N ATOM 113 CD2 HIS A 8 21.176 19.301 21.078 1.00 0.00 C ATOM 114 CE1 HIS A 8 19.841 17.927 22.174 1.00 0.00 C ATOM 115 NE2 HIS A 8 20.451 18.132 20.997 1.00 0.00 N ATOM 0 H HIS A 8 23.712 21.264 21.608 1.00 0.00 H new ATOM 0 HA HIS A 8 21.017 22.249 21.234 1.00 0.00 H new ATOM 0 HB2 HIS A 8 22.475 20.813 23.454 1.00 0.00 H new ATOM 0 HB3 HIS A 8 20.854 21.439 23.681 1.00 0.00 H new ATOM 0 HD2 HIS A 8 21.782 19.740 20.299 1.00 0.00 H new ATOM 0 HE1 HIS A 8 19.205 17.085 22.404 1.00 0.00 H new ATOM 0 HE2 HIS A 8 20.389 17.525 20.180 1.00 0.00 H new ATOM 123 N SER A 9 20.818 24.230 22.851 1.00 0.00 N ATOM 124 CA SER A 9 20.686 25.434 23.687 1.00 0.00 C ATOM 125 C SER A 9 20.882 25.073 25.161 1.00 0.00 C ATOM 126 O SER A 9 20.216 24.156 25.654 1.00 0.00 O ATOM 127 CB SER A 9 19.305 26.054 23.464 1.00 0.00 C ATOM 128 OG SER A 9 19.341 26.929 22.354 1.00 0.00 O ATOM 0 H SER A 9 19.938 23.952 22.417 1.00 0.00 H new ATOM 0 HA SER A 9 21.451 26.159 23.408 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.568 25.269 23.295 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.993 26.597 24.356 1.00 0.00 H new ATOM 0 HG SER A 9 19.764 27.773 22.616 1.00 0.00 H new ATOM 134 N CYS A 10 21.780 25.777 25.861 1.00 0.00 N ATOM 135 CA CYS A 10 22.277 25.348 27.174 1.00 0.00 C ATOM 136 C CYS A 10 22.555 26.431 28.237 1.00 0.00 C ATOM 137 O CYS A 10 23.117 26.114 29.287 1.00 0.00 O ATOM 138 CB CYS A 10 23.517 24.491 26.896 1.00 0.00 C ATOM 139 SG CYS A 10 24.824 25.246 25.885 1.00 0.00 S ATOM 0 H CYS A 10 22.181 26.656 25.535 1.00 0.00 H new ATOM 0 HA CYS A 10 21.465 24.805 27.657 1.00 0.00 H new ATOM 0 HB2 CYS A 10 23.952 24.202 27.853 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.193 23.574 26.403 1.00 0.00 H new ATOM 144 N GLN A 11 22.138 27.684 28.051 1.00 0.00 N ATOM 145 CA GLN A 11 22.432 28.784 28.985 1.00 0.00 C ATOM 146 C GLN A 11 22.021 28.460 30.442 1.00 0.00 C ATOM 147 O GLN A 11 20.944 27.911 30.688 1.00 0.00 O ATOM 148 CB GLN A 11 21.752 30.064 28.473 1.00 0.00 C ATOM 149 CG GLN A 11 22.328 31.323 29.138 1.00 0.00 C ATOM 150 CD GLN A 11 21.467 32.575 28.987 1.00 0.00 C ATOM 151 OE1 GLN A 11 20.275 32.544 28.691 1.00 0.00 O ATOM 152 NE2 GLN A 11 22.049 33.723 29.242 1.00 0.00 N ATOM 0 H GLN A 11 21.583 27.971 27.245 1.00 0.00 H new ATOM 0 HA GLN A 11 23.512 28.931 29.016 1.00 0.00 H new ATOM 0 HB2 GLN A 11 21.877 30.134 27.393 1.00 0.00 H new ATOM 0 HB3 GLN A 11 20.681 30.009 28.667 1.00 0.00 H new ATOM 0 HG2 GLN A 11 22.472 31.123 30.200 1.00 0.00 H new ATOM 0 HG3 GLN A 11 23.313 31.523 28.715 1.00 0.00 H new ATOM 0 HE21 GLN A 11 23.039 33.750 29.488 1.00 0.00 H new ATOM 0 HE22 GLN A 11 21.512 34.589 29.194 1.00 0.00 H new ATOM 161 N THR A 12 22.866 28.794 31.426 1.00 0.00 N ATOM 162 CA THR A 12 22.711 28.513 32.879 1.00 0.00 C ATOM 163 C THR A 12 22.545 27.033 33.286 1.00 0.00 C ATOM 164 O THR A 12 22.297 26.744 34.460 1.00 0.00 O ATOM 165 CB THR A 12 21.603 29.367 33.534 1.00 0.00 C ATOM 166 OG1 THR A 12 20.323 28.870 33.205 1.00 0.00 O ATOM 167 CG2 THR A 12 21.623 30.845 33.156 1.00 0.00 C ATOM 0 H THR A 12 23.731 29.298 31.229 1.00 0.00 H new ATOM 0 HA THR A 12 23.685 28.806 33.270 1.00 0.00 H new ATOM 0 HB THR A 12 21.811 29.292 34.601 1.00 0.00 H new ATOM 0 HG1 THR A 12 20.357 28.433 32.328 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.809 31.362 33.664 1.00 0.00 H new ATOM 0 HG22 THR A 12 22.575 31.284 33.455 1.00 0.00 H new ATOM 0 HG23 THR A 12 21.500 30.946 32.078 1.00 0.00 H new ATOM 175 N THR A 13 22.661 26.080 32.353 1.00 0.00 N ATOM 176 CA THR A 13 22.304 24.666 32.586 1.00 0.00 C ATOM 177 C THR A 13 23.198 23.989 33.628 1.00 0.00 C ATOM 178 O THR A 13 24.418 24.160 33.627 1.00 0.00 O ATOM 179 CB THR A 13 22.286 23.877 31.266 1.00 0.00 C ATOM 180 OG1 THR A 13 21.202 24.347 30.490 1.00 0.00 O ATOM 181 CG2 THR A 13 22.073 22.375 31.419 1.00 0.00 C ATOM 0 H THR A 13 23.006 26.264 31.411 1.00 0.00 H new ATOM 0 HA THR A 13 21.296 24.663 33.001 1.00 0.00 H new ATOM 0 HB THR A 13 23.267 24.030 30.817 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.171 23.859 29.641 1.00 0.00 H new ATOM 0 HG21 THR A 13 22.075 21.905 30.435 1.00 0.00 H new ATOM 0 HG22 THR A 13 22.875 21.954 32.025 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.116 22.191 31.907 1.00 0.00 H new ATOM 189 N THR A 14 22.577 23.197 34.507 1.00 0.00 N ATOM 190 CA THR A 14 23.191 22.577 35.698 1.00 0.00 C ATOM 191 C THR A 14 24.263 21.530 35.352 1.00 0.00 C ATOM 192 O THR A 14 25.217 21.326 36.107 1.00 0.00 O ATOM 193 CB THR A 14 22.098 21.909 36.558 1.00 0.00 C ATOM 194 OG1 THR A 14 20.957 22.739 36.650 1.00 0.00 O ATOM 195 CG2 THR A 14 22.555 21.634 37.990 1.00 0.00 C ATOM 0 H THR A 14 21.591 22.957 34.409 1.00 0.00 H new ATOM 0 HA THR A 14 23.685 23.379 36.246 1.00 0.00 H new ATOM 0 HB THR A 14 21.873 20.966 36.059 1.00 0.00 H new ATOM 0 HG1 THR A 14 20.275 22.298 37.198 1.00 0.00 H new ATOM 0 HG21 THR A 14 21.744 21.164 38.547 1.00 0.00 H new ATOM 0 HG22 THR A 14 23.418 20.969 37.975 1.00 0.00 H new ATOM 0 HG23 THR A 14 22.829 22.573 38.471 1.00 0.00 H new ATOM 203 N LEU A 15 24.116 20.883 34.193 1.00 0.00 N ATOM 204 CA LEU A 15 25.046 19.911 33.611 1.00 0.00 C ATOM 205 C LEU A 15 25.909 20.551 32.510 1.00 0.00 C ATOM 206 O LEU A 15 25.460 21.455 31.797 1.00 0.00 O ATOM 207 CB LEU A 15 24.226 18.721 33.074 1.00 0.00 C ATOM 208 CG LEU A 15 23.666 17.841 34.213 1.00 0.00 C ATOM 209 CD1 LEU A 15 22.317 17.228 33.846 1.00 0.00 C ATOM 210 CD2 LEU A 15 24.638 16.706 34.533 1.00 0.00 C ATOM 0 H LEU A 15 23.298 21.032 33.602 1.00 0.00 H new ATOM 0 HA LEU A 15 25.739 19.559 34.375 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.402 19.094 32.466 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.854 18.113 32.422 1.00 0.00 H new ATOM 0 HG LEU A 15 23.536 18.489 35.080 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.958 16.617 34.674 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.599 18.023 33.644 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.429 16.606 32.958 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.230 16.094 35.338 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.782 16.090 33.646 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.595 17.124 34.844 1.00 0.00 H new ATOM 222 N LYS A 16 27.147 20.074 32.347 1.00 0.00 N ATOM 223 CA LYS A 16 28.015 20.447 31.223 1.00 0.00 C ATOM 224 C LYS A 16 27.628 19.747 29.919 1.00 0.00 C ATOM 225 O LYS A 16 26.958 18.712 29.907 1.00 0.00 O ATOM 226 CB LYS A 16 29.498 20.264 31.591 1.00 0.00 C ATOM 227 CG LYS A 16 30.000 18.811 31.665 1.00 0.00 C ATOM 228 CD LYS A 16 31.445 18.739 32.186 1.00 0.00 C ATOM 229 CE LYS A 16 32.440 19.469 31.270 1.00 0.00 C ATOM 230 NZ LYS A 16 33.809 19.449 31.828 1.00 0.00 N1+ ATOM 0 H LYS A 16 27.579 19.414 32.994 1.00 0.00 H new ATOM 0 HA LYS A 16 27.862 21.509 31.028 1.00 0.00 H new ATOM 0 HB2 LYS A 16 30.102 20.799 30.859 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.673 20.738 32.557 1.00 0.00 H new ATOM 0 HG2 LYS A 16 29.347 18.232 32.319 1.00 0.00 H new ATOM 0 HG3 LYS A 16 29.946 18.356 30.676 1.00 0.00 H new ATOM 0 HD2 LYS A 16 31.489 19.174 33.184 1.00 0.00 H new ATOM 0 HD3 LYS A 16 31.742 17.694 32.280 1.00 0.00 H new ATOM 0 HE2 LYS A 16 32.441 19.000 30.286 1.00 0.00 H new ATOM 0 HE3 LYS A 16 32.118 20.501 31.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 34.488 19.732 31.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 33.868 20.112 32.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 34.036 18.489 32.157 1.00 0.00 H new ATOM 244 N CYS A 17 28.076 20.315 28.809 1.00 0.00 N ATOM 245 CA CYS A 17 27.983 19.691 27.492 1.00 0.00 C ATOM 246 C CYS A 17 28.989 18.536 27.370 1.00 0.00 C ATOM 247 O CYS A 17 30.081 18.600 27.942 1.00 0.00 O ATOM 248 CB CYS A 17 28.175 20.768 26.423 1.00 0.00 C ATOM 249 SG CYS A 17 26.942 22.096 26.488 1.00 0.00 S ATOM 0 H CYS A 17 28.520 21.233 28.795 1.00 0.00 H new ATOM 0 HA CYS A 17 26.998 19.248 27.348 1.00 0.00 H new ATOM 0 HB2 CYS A 17 29.169 21.202 26.533 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.139 20.300 25.439 1.00 0.00 H new ATOM 254 N CYS A 18 28.622 17.471 26.655 1.00 0.00 N ATOM 255 CA CYS A 18 29.429 16.255 26.546 1.00 0.00 C ATOM 256 C CYS A 18 30.801 16.569 25.923 1.00 0.00 C ATOM 257 O CYS A 18 30.882 17.090 24.809 1.00 0.00 O ATOM 258 CB CYS A 18 28.669 15.204 25.725 1.00 0.00 C ATOM 259 SG CYS A 18 26.983 14.804 26.275 1.00 0.00 S ATOM 0 H CYS A 18 27.748 17.428 26.131 1.00 0.00 H new ATOM 0 HA CYS A 18 29.608 15.852 27.543 1.00 0.00 H new ATOM 0 HB2 CYS A 18 28.617 15.550 24.693 1.00 0.00 H new ATOM 0 HB3 CYS A 18 29.254 14.284 25.724 1.00 0.00 H new ATOM 264 N GLY A 19 31.878 16.261 26.647 1.00 0.00 N ATOM 265 CA GLY A 19 33.247 16.682 26.327 1.00 0.00 C ATOM 266 C GLY A 19 33.939 17.358 27.518 1.00 0.00 C ATOM 267 O GLY A 19 33.392 17.412 28.627 1.00 0.00 O ATOM 0 H GLY A 19 31.823 15.697 27.495 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.829 15.814 26.016 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.225 17.371 25.483 1.00 0.00 H new ATOM 271 N LYS A 20 35.165 17.845 27.303 1.00 0.00 N ATOM 272 CA LYS A 20 36.007 18.404 28.379 1.00 0.00 C ATOM 273 C LYS A 20 35.738 19.890 28.663 1.00 0.00 C ATOM 274 O LYS A 20 35.596 20.246 29.833 1.00 0.00 O ATOM 275 CB LYS A 20 37.491 18.098 28.091 1.00 0.00 C ATOM 276 CG LYS A 20 37.773 16.593 28.284 1.00 0.00 C ATOM 277 CD LYS A 20 39.246 16.192 28.116 1.00 0.00 C ATOM 278 CE LYS A 20 39.696 16.250 26.653 1.00 0.00 C ATOM 279 NZ LYS A 20 41.109 15.835 26.504 1.00 0.00 N1+ ATOM 0 H LYS A 20 35.606 17.865 26.383 1.00 0.00 H new ATOM 0 HA LYS A 20 35.731 17.908 29.309 1.00 0.00 H new ATOM 0 HB2 LYS A 20 37.740 18.394 27.072 1.00 0.00 H new ATOM 0 HB3 LYS A 20 38.126 18.683 28.757 1.00 0.00 H new ATOM 0 HG2 LYS A 20 37.441 16.299 29.280 1.00 0.00 H new ATOM 0 HG3 LYS A 20 37.173 16.030 27.569 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.872 16.854 28.714 1.00 0.00 H new ATOM 0 HD3 LYS A 20 39.392 15.182 28.500 1.00 0.00 H new ATOM 0 HE2 LYS A 20 39.060 15.603 26.049 1.00 0.00 H new ATOM 0 HE3 LYS A 20 39.571 17.264 26.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.382 15.886 25.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 41.717 16.468 27.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.222 14.859 26.845 1.00 0.00 H new ATOM 293 N CYS A 21 35.633 20.729 27.630 1.00 0.00 N ATOM 294 CA CYS A 21 35.472 22.186 27.722 1.00 0.00 C ATOM 295 C CYS A 21 34.711 22.781 26.510 1.00 0.00 C ATOM 296 O CYS A 21 35.187 23.708 25.844 1.00 0.00 O ATOM 297 CB CYS A 21 36.846 22.855 27.889 1.00 0.00 C ATOM 298 SG CYS A 21 37.681 22.705 29.488 1.00 0.00 S ATOM 0 H CYS A 21 35.659 20.400 26.665 1.00 0.00 H new ATOM 0 HA CYS A 21 34.861 22.392 28.600 1.00 0.00 H new ATOM 0 HB2 CYS A 21 37.510 22.447 27.127 1.00 0.00 H new ATOM 0 HB3 CYS A 21 36.728 23.917 27.673 1.00 0.00 H new ATOM 303 N VAL A 22 33.525 22.250 26.208 1.00 0.00 N ATOM 304 CA VAL A 22 32.588 22.863 25.245 1.00 0.00 C ATOM 305 C VAL A 22 31.864 24.033 25.939 1.00 0.00 C ATOM 306 O VAL A 22 31.636 23.977 27.155 1.00 0.00 O ATOM 307 CB VAL A 22 31.571 21.836 24.702 1.00 0.00 C ATOM 308 CG1 VAL A 22 30.840 22.361 23.457 1.00 0.00 C ATOM 309 CG2 VAL A 22 32.190 20.478 24.342 1.00 0.00 C ATOM 0 H VAL A 22 33.180 21.383 26.620 1.00 0.00 H new ATOM 0 HA VAL A 22 33.152 23.230 24.388 1.00 0.00 H new ATOM 0 HB VAL A 22 30.874 21.690 25.527 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.133 21.609 23.106 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.302 23.275 23.709 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.565 22.572 22.671 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.413 19.811 23.968 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.950 20.617 23.573 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.648 20.040 25.229 1.00 0.00 H new ATOM 319 N VAL A 23 31.489 25.092 25.211 1.00 0.00 N ATOM 320 CA VAL A 23 30.790 26.264 25.787 1.00 0.00 C ATOM 321 C VAL A 23 29.569 26.708 24.974 1.00 0.00 C ATOM 322 O VAL A 23 29.535 26.563 23.751 1.00 0.00 O ATOM 323 CB VAL A 23 31.753 27.444 26.039 1.00 0.00 C ATOM 324 CG1 VAL A 23 32.854 27.084 27.046 1.00 0.00 C ATOM 325 CG2 VAL A 23 32.419 27.974 24.765 1.00 0.00 C ATOM 0 H VAL A 23 31.658 25.168 24.208 1.00 0.00 H new ATOM 0 HA VAL A 23 30.409 25.929 26.751 1.00 0.00 H new ATOM 0 HB VAL A 23 31.117 28.230 26.447 1.00 0.00 H new ATOM 0 HG11 VAL A 23 33.508 27.944 27.193 1.00 0.00 H new ATOM 0 HG12 VAL A 23 32.400 26.807 27.997 1.00 0.00 H new ATOM 0 HG13 VAL A 23 33.437 26.246 26.664 1.00 0.00 H new ATOM 0 HG21 VAL A 23 33.082 28.802 25.018 1.00 0.00 H new ATOM 0 HG22 VAL A 23 32.997 27.177 24.298 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.653 28.321 24.072 1.00 0.00 H new ATOM 335 N CYS A 24 28.560 27.262 25.656 1.00 0.00 N ATOM 336 CA CYS A 24 27.299 27.758 25.096 1.00 0.00 C ATOM 337 C CYS A 24 27.490 29.064 24.294 1.00 0.00 C ATOM 338 O CYS A 24 27.095 30.148 24.729 1.00 0.00 O ATOM 339 CB CYS A 24 26.287 27.903 26.246 1.00 0.00 C ATOM 340 SG CYS A 24 25.949 26.367 27.159 1.00 0.00 S ATOM 0 H CYS A 24 28.604 27.383 26.668 1.00 0.00 H new ATOM 0 HA CYS A 24 26.911 27.043 24.371 1.00 0.00 H new ATOM 0 HB2 CYS A 24 26.658 28.652 26.946 1.00 0.00 H new ATOM 0 HB3 CYS A 24 25.349 28.283 25.841 1.00 0.00 H new ATOM 345 N TYR A 25 28.138 28.960 23.134 1.00 0.00 N ATOM 346 CA TYR A 25 28.458 30.036 22.191 1.00 0.00 C ATOM 347 C TYR A 25 27.223 30.633 21.495 1.00 0.00 C ATOM 348 O TYR A 25 26.315 29.921 21.054 1.00 0.00 O ATOM 349 CB TYR A 25 29.457 29.482 21.165 1.00 0.00 C ATOM 350 CG TYR A 25 29.637 30.310 19.904 1.00 0.00 C ATOM 351 CD1 TYR A 25 29.117 29.848 18.677 1.00 0.00 C ATOM 352 CD2 TYR A 25 30.332 31.533 19.950 1.00 0.00 C ATOM 353 CE1 TYR A 25 29.297 30.601 17.500 1.00 0.00 C ATOM 354 CE2 TYR A 25 30.512 32.289 18.775 1.00 0.00 C ATOM 355 CZ TYR A 25 29.991 31.828 17.549 1.00 0.00 C ATOM 356 OH TYR A 25 30.157 32.563 16.418 1.00 0.00 O ATOM 0 H TYR A 25 28.478 28.057 22.803 1.00 0.00 H new ATOM 0 HA TYR A 25 28.892 30.864 22.751 1.00 0.00 H new ATOM 0 HB2 TYR A 25 30.427 29.378 21.650 1.00 0.00 H new ATOM 0 HB3 TYR A 25 29.136 28.481 20.877 1.00 0.00 H new ATOM 0 HD1 TYR A 25 28.578 28.913 18.640 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.728 31.893 20.888 1.00 0.00 H new ATOM 0 HE1 TYR A 25 28.904 30.239 16.561 1.00 0.00 H new ATOM 0 HE2 TYR A 25 31.051 33.224 18.814 1.00 0.00 H new ATOM 0 HH TYR A 25 30.656 33.380 16.629 1.00 0.00 H new ATOM 366 N CYS A 26 27.189 31.963 21.384 1.00 0.00 N ATOM 367 CA CYS A 26 26.108 32.685 20.718 1.00 0.00 C ATOM 368 C CYS A 26 26.351 32.779 19.203 1.00 0.00 C ATOM 369 O CYS A 26 27.321 33.399 18.746 1.00 0.00 O ATOM 370 CB CYS A 26 25.921 34.034 21.409 1.00 0.00 C ATOM 371 SG CYS A 26 25.534 33.894 23.179 1.00 0.00 S ATOM 0 H CYS A 26 27.917 32.572 21.757 1.00 0.00 H new ATOM 0 HA CYS A 26 25.169 32.140 20.811 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.830 34.624 21.289 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.119 34.580 20.912 1.00 0.00 H new ATOM 376 N HIS A 27 25.463 32.151 18.423 1.00 0.00 N ATOM 377 CA HIS A 27 25.600 31.894 16.979 1.00 0.00 C ATOM 378 C HIS A 27 24.765 32.809 16.062 1.00 0.00 C ATOM 379 O HIS A 27 25.007 32.838 14.858 1.00 0.00 O ATOM 380 CB HIS A 27 25.340 30.399 16.710 1.00 0.00 C ATOM 381 CG HIS A 27 23.882 29.988 16.634 1.00 0.00 C ATOM 382 ND1 HIS A 27 23.253 29.497 15.485 1.00 0.00 N ATOM 383 CD2 HIS A 27 22.962 30.023 17.646 1.00 0.00 C ATOM 384 CE1 HIS A 27 21.965 29.295 15.818 1.00 0.00 C ATOM 385 NE2 HIS A 27 21.760 29.609 17.111 1.00 0.00 N ATOM 0 H HIS A 27 24.586 31.790 18.797 1.00 0.00 H new ATOM 0 HA HIS A 27 26.625 32.151 16.710 1.00 0.00 H new ATOM 0 HB2 HIS A 27 25.824 30.128 15.772 1.00 0.00 H new ATOM 0 HB3 HIS A 27 25.822 29.818 17.497 1.00 0.00 H new ATOM 0 HD2 HIS A 27 23.143 30.319 18.669 1.00 0.00 H new ATOM 0 HE1 HIS A 27 21.203 28.932 15.143 1.00 0.00 H new ATOM 0 HE2 HIS A 27 20.871 29.551 17.608 1.00 0.00 H new ATOM 393 N THR A 28 23.812 33.571 16.607 1.00 0.00 N ATOM 394 CA THR A 28 23.086 34.642 15.888 1.00 0.00 C ATOM 395 C THR A 28 22.561 35.703 16.869 1.00 0.00 C ATOM 396 O THR A 28 21.988 35.324 17.895 1.00 0.00 O ATOM 397 CB THR A 28 21.938 34.093 15.014 1.00 0.00 C ATOM 398 OG1 THR A 28 21.136 35.163 14.562 1.00 0.00 O ATOM 399 CG2 THR A 28 20.991 33.114 15.710 1.00 0.00 C ATOM 0 H THR A 28 23.512 33.465 17.576 1.00 0.00 H new ATOM 0 HA THR A 28 23.804 35.111 15.215 1.00 0.00 H new ATOM 0 HB THR A 28 22.444 33.553 14.214 1.00 0.00 H new ATOM 0 HG1 THR A 28 20.408 34.814 14.006 1.00 0.00 H new ATOM 0 HG21 THR A 28 20.223 32.790 15.008 1.00 0.00 H new ATOM 0 HG22 THR A 28 21.554 32.248 16.057 1.00 0.00 H new ATOM 0 HG23 THR A 28 20.521 33.606 16.561 1.00 0.00 H new ATOM 407 N PRO A 29 22.686 37.020 16.595 1.00 0.00 N ATOM 408 CA PRO A 29 22.176 38.074 17.486 1.00 0.00 C ATOM 409 C PRO A 29 20.665 38.027 17.741 1.00 0.00 C ATOM 410 O PRO A 29 20.214 38.435 18.809 1.00 0.00 O ATOM 411 CB PRO A 29 22.575 39.394 16.823 1.00 0.00 C ATOM 412 CG PRO A 29 23.823 39.022 16.026 1.00 0.00 C ATOM 413 CD PRO A 29 23.490 37.617 15.531 1.00 0.00 C ATOM 0 HA PRO A 29 22.606 37.942 18.479 1.00 0.00 H new ATOM 0 HB2 PRO A 29 21.784 39.775 16.177 1.00 0.00 H new ATOM 0 HB3 PRO A 29 22.785 40.168 17.561 1.00 0.00 H new ATOM 0 HG2 PRO A 29 23.999 39.712 15.201 1.00 0.00 H new ATOM 0 HG3 PRO A 29 24.719 39.032 16.646 1.00 0.00 H new ATOM 0 HD2 PRO A 29 22.938 37.650 14.591 1.00 0.00 H new ATOM 0 HD3 PRO A 29 24.395 37.038 15.349 1.00 0.00 H new ATOM 421 N TRP A 30 19.877 37.490 16.804 1.00 0.00 N ATOM 422 CA TRP A 30 18.434 37.284 16.994 1.00 0.00 C ATOM 423 C TRP A 30 18.131 36.239 18.085 1.00 0.00 C ATOM 424 O TRP A 30 17.131 36.338 18.802 1.00 0.00 O ATOM 425 CB TRP A 30 17.825 36.872 15.647 1.00 0.00 C ATOM 426 CG TRP A 30 16.333 36.759 15.635 1.00 0.00 C ATOM 427 CD1 TRP A 30 15.621 35.610 15.577 1.00 0.00 C ATOM 428 CD2 TRP A 30 15.343 37.831 15.683 1.00 0.00 C ATOM 429 NE1 TRP A 30 14.268 35.893 15.582 1.00 0.00 N ATOM 430 CE2 TRP A 30 14.040 37.250 15.642 1.00 0.00 C ATOM 431 CE3 TRP A 30 15.414 39.239 15.769 1.00 0.00 C ATOM 432 CZ2 TRP A 30 12.873 38.028 15.678 1.00 0.00 C ATOM 433 CZ3 TRP A 30 14.249 40.028 15.809 1.00 0.00 C ATOM 434 CH2 TRP A 30 12.980 39.427 15.761 1.00 0.00 C ATOM 0 H TRP A 30 20.219 37.186 15.893 1.00 0.00 H new ATOM 0 HA TRP A 30 17.986 38.216 17.339 1.00 0.00 H new ATOM 0 HB2 TRP A 30 18.125 37.599 14.892 1.00 0.00 H new ATOM 0 HB3 TRP A 30 18.249 35.912 15.352 1.00 0.00 H new ATOM 0 HD1 TRP A 30 16.047 34.618 15.533 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.533 35.187 15.546 1.00 0.00 H new ATOM 0 HE3 TRP A 30 16.381 39.719 15.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.902 37.557 15.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.331 41.103 15.877 1.00 0.00 H new ATOM 0 HH2 TRP A 30 12.090 40.038 15.788 1.00 0.00 H new ATOM 445 N GLY A 31 19.013 35.251 18.243 1.00 0.00 N ATOM 446 CA GLY A 31 18.849 34.120 19.151 1.00 0.00 C ATOM 447 C GLY A 31 19.115 34.450 20.622 1.00 0.00 C ATOM 448 O GLY A 31 19.913 35.323 20.974 1.00 0.00 O ATOM 0 H GLY A 31 19.890 35.217 17.724 1.00 0.00 H new ATOM 0 HA2 GLY A 31 17.833 33.736 19.055 1.00 0.00 H new ATOM 0 HA3 GLY A 31 19.523 33.321 18.842 1.00 0.00 H new ATOM 452 N THR A 32 18.479 33.678 21.495 1.00 0.00 N ATOM 453 CA THR A 32 18.716 33.633 22.949 1.00 0.00 C ATOM 454 C THR A 32 18.869 32.167 23.373 1.00 0.00 C ATOM 455 O THR A 32 18.711 31.263 22.540 1.00 0.00 O ATOM 456 CB THR A 32 17.602 34.343 23.737 1.00 0.00 C ATOM 457 OG1 THR A 32 16.323 33.864 23.390 1.00 0.00 O ATOM 458 CG2 THR A 32 17.596 35.856 23.539 1.00 0.00 C ATOM 0 H THR A 32 17.746 33.031 21.203 1.00 0.00 H new ATOM 0 HA THR A 32 19.633 34.175 23.180 1.00 0.00 H new ATOM 0 HB THR A 32 17.822 34.120 24.781 1.00 0.00 H new ATOM 0 HG1 THR A 32 15.643 34.338 23.913 1.00 0.00 H new ATOM 0 HG21 THR A 32 16.787 36.296 24.122 1.00 0.00 H new ATOM 0 HG22 THR A 32 18.548 36.270 23.870 1.00 0.00 H new ATOM 0 HG23 THR A 32 17.449 36.084 22.483 1.00 0.00 H new ATOM 466 N ASN A 33 19.318 31.923 24.610 1.00 0.00 N ATOM 467 CA ASN A 33 19.721 30.597 25.106 1.00 0.00 C ATOM 468 C ASN A 33 20.774 29.930 24.181 1.00 0.00 C ATOM 469 O ASN A 33 20.463 29.045 23.378 1.00 0.00 O ATOM 470 CB ASN A 33 18.455 29.756 25.373 1.00 0.00 C ATOM 471 CG ASN A 33 18.726 28.501 26.185 1.00 0.00 C ATOM 472 OD1 ASN A 33 19.860 28.117 26.436 1.00 0.00 O ATOM 473 ND2 ASN A 33 17.685 27.822 26.604 1.00 0.00 N ATOM 0 H ASN A 33 19.414 32.657 25.312 1.00 0.00 H new ATOM 0 HA ASN A 33 20.242 30.690 26.059 1.00 0.00 H new ATOM 0 HB2 ASN A 33 17.724 30.370 25.899 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.007 29.474 24.420 1.00 0.00 H new ATOM 0 HD21 ASN A 33 17.818 26.967 27.144 1.00 0.00 H new ATOM 0 HD22 ASN A 33 16.743 28.149 26.390 1.00 0.00 H new ATOM 480 N CYS A 34 21.998 30.457 24.211 1.00 0.00 N ATOM 481 CA CYS A 34 23.089 30.136 23.286 1.00 0.00 C ATOM 482 C CYS A 34 23.487 28.638 23.274 1.00 0.00 C ATOM 483 O CYS A 34 23.185 27.888 24.210 1.00 0.00 O ATOM 484 CB CYS A 34 24.234 31.117 23.560 1.00 0.00 C ATOM 485 SG CYS A 34 23.784 32.848 23.216 1.00 0.00 S ATOM 0 H CYS A 34 22.270 31.149 24.910 1.00 0.00 H new ATOM 0 HA CYS A 34 22.756 30.274 22.257 1.00 0.00 H new ATOM 0 HB2 CYS A 34 24.541 31.027 24.602 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.094 30.843 22.950 1.00 0.00 H new ATOM 490 N ARG A 35 24.145 28.185 22.190 1.00 0.00 N ATOM 491 CA ARG A 35 24.336 26.755 21.857 1.00 0.00 C ATOM 492 C ARG A 35 25.762 26.214 22.036 1.00 0.00 C ATOM 493 O ARG A 35 26.729 26.867 21.659 1.00 0.00 O ATOM 494 CB ARG A 35 23.849 26.498 20.415 1.00 0.00 C ATOM 495 CG ARG A 35 22.351 26.794 20.204 1.00 0.00 C ATOM 496 CD ARG A 35 21.884 26.430 18.781 1.00 0.00 C ATOM 497 NE ARG A 35 20.412 26.453 18.652 1.00 0.00 N ATOM 498 CZ ARG A 35 19.579 25.578 19.182 1.00 0.00 C ATOM 499 NH1 ARG A 35 19.995 24.494 19.761 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 18.301 25.784 19.139 1.00 0.00 N ATOM 0 H ARG A 35 24.568 28.813 21.506 1.00 0.00 H new ATOM 0 HA ARG A 35 23.741 26.205 22.586 1.00 0.00 H new ATOM 0 HB2 ARG A 35 24.432 27.113 19.729 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.045 25.458 20.155 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.765 26.233 20.932 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.161 27.851 20.388 1.00 0.00 H new ATOM 0 HD2 ARG A 35 22.320 27.129 18.068 1.00 0.00 H new ATOM 0 HD3 ARG A 35 22.254 25.438 18.522 1.00 0.00 H new ATOM 0 HE ARG A 35 20.004 27.212 18.105 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.994 24.297 19.817 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.323 23.839 20.160 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.935 26.626 18.694 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.661 25.105 19.550 1.00 0.00 H new ATOM 514 N CYS A 36 25.895 24.974 22.516 1.00 0.00 N ATOM 515 CA CYS A 36 27.179 24.249 22.606 1.00 0.00 C ATOM 516 C CYS A 36 27.704 23.777 21.232 1.00 0.00 C ATOM 517 O CYS A 36 27.745 22.582 20.951 1.00 0.00 O ATOM 518 CB CYS A 36 27.070 23.106 23.636 1.00 0.00 C ATOM 519 SG CYS A 36 27.688 23.549 25.279 1.00 0.00 S ATOM 0 H CYS A 36 25.103 24.431 22.861 1.00 0.00 H new ATOM 0 HA CYS A 36 27.935 24.949 22.962 1.00 0.00 H new ATOM 0 HB2 CYS A 36 26.027 22.802 23.719 1.00 0.00 H new ATOM 0 HB3 CYS A 36 27.625 22.243 23.269 1.00 0.00 H new ATOM 524 N ASP A 37 28.074 24.713 20.352 1.00 0.00 N ATOM 525 CA ASP A 37 28.628 24.446 19.009 1.00 0.00 C ATOM 526 C ASP A 37 30.121 24.823 18.863 1.00 0.00 C ATOM 527 O ASP A 37 30.666 24.788 17.754 1.00 0.00 O ATOM 528 CB ASP A 37 27.770 25.172 17.956 1.00 0.00 C ATOM 529 CG ASP A 37 27.941 24.614 16.536 1.00 0.00 C ATOM 530 OD1 ASP A 37 28.176 25.405 15.584 1.00 0.00 O ATOM 531 OD2 ASP A 37 27.815 23.386 16.338 1.00 0.00 O1- ATOM 0 H ASP A 37 27.996 25.710 20.555 1.00 0.00 H new ATOM 0 HA ASP A 37 28.588 23.368 18.851 1.00 0.00 H new ATOM 0 HB2 ASP A 37 26.721 25.100 18.242 1.00 0.00 H new ATOM 0 HB3 ASP A 37 28.029 26.231 17.955 1.00 0.00 H new ATOM 536 N ARG A 38 30.784 25.244 19.951 1.00 0.00 N ATOM 537 CA ARG A 38 32.141 25.822 19.930 1.00 0.00 C ATOM 538 C ARG A 38 32.952 25.419 21.165 1.00 0.00 C ATOM 539 O ARG A 38 32.421 25.319 22.273 1.00 0.00 O ATOM 540 CB ARG A 38 32.031 27.356 19.787 1.00 0.00 C ATOM 541 CG ARG A 38 33.278 28.009 19.169 1.00 0.00 C ATOM 542 CD ARG A 38 33.080 29.517 18.948 1.00 0.00 C ATOM 543 NE ARG A 38 34.163 30.080 18.118 1.00 0.00 N ATOM 544 CZ ARG A 38 34.937 31.121 18.375 1.00 0.00 C ATOM 545 NH1 ARG A 38 34.842 31.890 19.415 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 35.880 31.448 17.554 1.00 0.00 N ATOM 0 H ARG A 38 30.386 25.192 20.889 1.00 0.00 H new ATOM 0 HA ARG A 38 32.684 25.424 19.073 1.00 0.00 H new ATOM 0 HB2 ARG A 38 31.164 27.594 19.171 1.00 0.00 H new ATOM 0 HB3 ARG A 38 31.853 27.792 20.770 1.00 0.00 H new ATOM 0 HG2 ARG A 38 34.135 27.846 19.822 1.00 0.00 H new ATOM 0 HG3 ARG A 38 33.507 27.529 18.218 1.00 0.00 H new ATOM 0 HD2 ARG A 38 32.119 29.694 18.465 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.052 30.028 19.910 1.00 0.00 H new ATOM 0 HE ARG A 38 34.337 29.605 17.232 1.00 0.00 H new ATOM 0 HH11 ARG A 38 34.124 31.712 20.117 1.00 0.00 H new ATOM 0 HH12 ARG A 38 35.485 32.673 19.531 1.00 0.00 H new ATOM 0 HH21 ARG A 38 36.029 30.903 16.705 1.00 0.00 H new ATOM 0 HH22 ARG A 38 36.475 32.251 17.755 1.00 0.00 H new ATOM 560 N THR A 39 34.251 25.213 20.971 1.00 0.00 N ATOM 561 CA THR A 39 35.228 24.966 22.044 1.00 0.00 C ATOM 562 C THR A 39 35.521 26.252 22.831 1.00 0.00 C ATOM 563 O THR A 39 35.384 27.359 22.302 1.00 0.00 O ATOM 564 CB THR A 39 36.512 24.363 21.439 1.00 0.00 C ATOM 565 OG1 THR A 39 36.193 23.178 20.737 1.00 0.00 O ATOM 566 CG2 THR A 39 37.566 23.995 22.479 1.00 0.00 C ATOM 0 H THR A 39 34.671 25.212 20.042 1.00 0.00 H new ATOM 0 HA THR A 39 34.809 24.251 22.753 1.00 0.00 H new ATOM 0 HB THR A 39 36.925 25.136 20.791 1.00 0.00 H new ATOM 0 HG1 THR A 39 37.009 22.796 20.351 1.00 0.00 H new ATOM 0 HG21 THR A 39 38.440 23.577 21.979 1.00 0.00 H new ATOM 0 HG22 THR A 39 37.857 24.887 23.034 1.00 0.00 H new ATOM 0 HG23 THR A 39 37.155 23.257 23.168 1.00 0.00 H new ATOM 574 N ARG A 40 35.942 26.127 24.095 1.00 0.00 N ATOM 575 CA ARG A 40 36.287 27.250 24.989 1.00 0.00 C ATOM 576 C ARG A 40 37.350 28.221 24.469 1.00 0.00 C ATOM 577 O ARG A 40 38.202 27.878 23.647 1.00 0.00 O ATOM 578 CB ARG A 40 36.760 26.689 26.350 1.00 0.00 C ATOM 579 CG ARG A 40 38.160 26.020 26.344 1.00 0.00 C ATOM 580 CD ARG A 40 39.331 26.968 26.658 1.00 0.00 C ATOM 581 NE ARG A 40 40.560 26.221 26.954 1.00 0.00 N ATOM 582 CZ ARG A 40 41.752 26.698 27.258 1.00 0.00 C ATOM 583 NH1 ARG A 40 42.033 27.968 27.307 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 42.694 25.853 27.535 1.00 0.00 N ATOM 0 H ARG A 40 36.057 25.217 24.542 1.00 0.00 H new ATOM 0 HA ARG A 40 35.370 27.835 25.067 1.00 0.00 H new ATOM 0 HB2 ARG A 40 36.768 27.502 27.076 1.00 0.00 H new ATOM 0 HB3 ARG A 40 36.029 25.959 26.697 1.00 0.00 H new ATOM 0 HG2 ARG A 40 38.162 25.209 27.072 1.00 0.00 H new ATOM 0 HG3 ARG A 40 38.328 25.570 25.365 1.00 0.00 H new ATOM 0 HD2 ARG A 40 39.502 27.631 25.810 1.00 0.00 H new ATOM 0 HD3 ARG A 40 39.073 27.599 27.509 1.00 0.00 H new ATOM 0 HE ARG A 40 40.482 25.205 26.920 1.00 0.00 H new ATOM 0 HH11 ARG A 40 41.310 28.658 27.104 1.00 0.00 H new ATOM 0 HH12 ARG A 40 42.976 28.273 27.549 1.00 0.00 H new ATOM 0 HH21 ARG A 40 42.503 24.851 27.514 1.00 0.00 H new ATOM 0 HH22 ARG A 40 43.627 26.189 27.774 1.00 0.00 H new ATOM 598 N LEU A 41 37.343 29.412 25.057 1.00 0.00 N ATOM 599 CA LEU A 41 38.447 30.374 25.038 1.00 0.00 C ATOM 600 C LEU A 41 39.106 30.328 26.431 1.00 0.00 C ATOM 601 O LEU A 41 40.326 30.179 26.522 1.00 0.00 O ATOM 602 CB LEU A 41 37.951 31.782 24.657 1.00 0.00 C ATOM 603 CG LEU A 41 39.065 32.851 24.657 1.00 0.00 C ATOM 604 CD1 LEU A 41 40.110 32.601 23.566 1.00 0.00 C ATOM 605 CD2 LEU A 41 38.463 34.236 24.431 1.00 0.00 C ATOM 0 H LEU A 41 36.537 29.751 25.582 1.00 0.00 H new ATOM 0 HA LEU A 41 39.184 30.116 24.277 1.00 0.00 H new ATOM 0 HB2 LEU A 41 37.497 31.743 23.667 1.00 0.00 H new ATOM 0 HB3 LEU A 41 37.169 32.084 25.354 1.00 0.00 H new ATOM 0 HG LEU A 41 39.555 32.793 25.629 1.00 0.00 H new ATOM 0 HD11 LEU A 41 40.872 33.379 23.607 1.00 0.00 H new ATOM 0 HD12 LEU A 41 40.576 31.628 23.724 1.00 0.00 H new ATOM 0 HD13 LEU A 41 39.627 32.617 22.589 1.00 0.00 H new ATOM 0 HD21 LEU A 41 39.257 34.983 24.433 1.00 0.00 H new ATOM 0 HD22 LEU A 41 37.948 34.257 23.471 1.00 0.00 H new ATOM 0 HD23 LEU A 41 37.754 34.459 25.228 1.00 0.00 H new ATOM 617 N PHE A 42 38.288 30.302 27.495 1.00 0.00 N ATOM 618 CA PHE A 42 38.682 30.070 28.892 1.00 0.00 C ATOM 619 C PHE A 42 37.839 28.953 29.545 1.00 0.00 C ATOM 620 O PHE A 42 36.622 28.908 29.349 1.00 0.00 O ATOM 621 CB PHE A 42 38.565 31.367 29.710 1.00 0.00 C ATOM 622 CG PHE A 42 39.124 32.626 29.071 1.00 0.00 C ATOM 623 CD1 PHE A 42 38.304 33.762 28.924 1.00 0.00 C ATOM 624 CD2 PHE A 42 40.458 32.673 28.628 1.00 0.00 C ATOM 625 CE1 PHE A 42 38.812 34.932 28.331 1.00 0.00 C ATOM 626 CE2 PHE A 42 40.963 33.839 28.024 1.00 0.00 C ATOM 627 CZ PHE A 42 40.143 34.972 27.880 1.00 0.00 C ATOM 0 H PHE A 42 37.283 30.450 27.398 1.00 0.00 H new ATOM 0 HA PHE A 42 39.722 29.745 28.887 1.00 0.00 H new ATOM 0 HB2 PHE A 42 37.511 31.536 29.932 1.00 0.00 H new ATOM 0 HB3 PHE A 42 39.071 31.215 30.664 1.00 0.00 H new ATOM 0 HD1 PHE A 42 37.281 33.734 29.268 1.00 0.00 H new ATOM 0 HD2 PHE A 42 41.097 31.811 28.752 1.00 0.00 H new ATOM 0 HE1 PHE A 42 38.179 35.800 28.222 1.00 0.00 H new ATOM 0 HE2 PHE A 42 41.983 33.864 27.670 1.00 0.00 H new ATOM 0 HZ PHE A 42 40.534 35.870 27.425 1.00 0.00 H new ATOM 637 N CYS A 43 38.462 28.055 30.316 1.00 0.00 N ATOM 638 CA CYS A 43 37.801 26.919 30.975 1.00 0.00 C ATOM 639 C CYS A 43 38.452 26.577 32.328 1.00 0.00 C ATOM 640 O CYS A 43 39.625 26.886 32.551 1.00 0.00 O ATOM 641 CB CYS A 43 37.809 25.708 30.029 1.00 0.00 C ATOM 642 SG CYS A 43 36.899 24.231 30.594 1.00 0.00 S ATOM 0 H CYS A 43 39.464 28.097 30.505 1.00 0.00 H new ATOM 0 HA CYS A 43 36.770 27.198 31.193 1.00 0.00 H new ATOM 0 HB2 CYS A 43 37.393 26.020 29.071 1.00 0.00 H new ATOM 0 HB3 CYS A 43 38.845 25.422 29.848 1.00 0.00 H new ATOM 647 N THR A 44 37.712 25.903 33.216 1.00 0.00 N ATOM 648 CA THR A 44 38.146 25.526 34.580 1.00 0.00 C ATOM 649 C THR A 44 38.488 26.747 35.465 1.00 0.00 C ATOM 650 O THR A 44 39.174 26.630 36.485 1.00 0.00 O ATOM 651 CB THR A 44 39.278 24.475 34.575 1.00 0.00 C ATOM 652 OG1 THR A 44 39.214 23.599 33.465 1.00 0.00 O ATOM 653 CG2 THR A 44 39.254 23.571 35.805 1.00 0.00 C ATOM 0 H THR A 44 36.764 25.592 33.005 1.00 0.00 H new ATOM 0 HA THR A 44 37.281 25.050 35.041 1.00 0.00 H new ATOM 0 HB THR A 44 40.184 25.081 34.547 1.00 0.00 H new ATOM 0 HG1 THR A 44 39.953 22.957 33.512 1.00 0.00 H new ATOM 0 HG21 THR A 44 40.072 22.853 35.745 1.00 0.00 H new ATOM 0 HG22 THR A 44 39.367 24.177 36.704 1.00 0.00 H new ATOM 0 HG23 THR A 44 38.305 23.036 35.845 1.00 0.00 H new ATOM 661 N GLU A 45 37.974 27.934 35.122 1.00 0.00 N ATOM 662 CA GLU A 45 38.075 29.179 35.897 1.00 0.00 C ATOM 663 C GLU A 45 36.700 29.646 36.424 1.00 0.00 C ATOM 664 O GLU A 45 35.639 29.289 35.893 1.00 0.00 O ATOM 665 CB GLU A 45 38.836 30.268 35.108 1.00 0.00 C ATOM 666 CG GLU A 45 38.142 30.726 33.818 1.00 0.00 C ATOM 667 CD GLU A 45 38.717 32.032 33.235 1.00 0.00 C ATOM 668 OE1 GLU A 45 39.960 32.157 33.074 1.00 0.00 O ATOM 669 OE2 GLU A 45 37.907 32.933 32.896 1.00 0.00 O1- ATOM 0 H GLU A 45 37.451 28.060 34.255 1.00 0.00 H new ATOM 0 HA GLU A 45 38.670 28.974 36.787 1.00 0.00 H new ATOM 0 HB2 GLU A 45 38.979 31.134 35.755 1.00 0.00 H new ATOM 0 HB3 GLU A 45 39.827 29.890 34.857 1.00 0.00 H new ATOM 0 HG2 GLU A 45 38.226 29.937 33.071 1.00 0.00 H new ATOM 0 HG3 GLU A 45 37.079 30.864 34.017 1.00 0.00 H new ATOM 676 N ASP A 46 36.725 30.412 37.516 1.00 0.00 N ATOM 677 CA ASP A 46 35.559 30.985 38.205 1.00 0.00 C ATOM 678 C ASP A 46 35.083 32.292 37.562 1.00 0.00 C ATOM 679 O ASP A 46 33.905 32.364 37.133 1.00 0.00 O ATOM 680 CB ASP A 46 35.872 31.174 39.703 1.00 0.00 C ATOM 681 CG ASP A 46 37.164 31.936 40.032 1.00 0.00 C ATOM 682 OD1 ASP A 46 37.076 32.972 40.738 1.00 0.00 O ATOM 683 OD2 ASP A 46 38.276 31.510 39.620 1.00 0.00 O1- ATOM 684 OXT ASP A 46 35.869 33.259 37.467 1.00 0.00 O1- ATOM 0 H ASP A 46 37.603 30.665 37.970 1.00 0.00 H new ATOM 0 HA ASP A 46 34.734 30.280 38.105 1.00 0.00 H new ATOM 0 HB2 ASP A 46 35.036 31.700 40.164 1.00 0.00 H new ATOM 0 HB3 ASP A 46 35.926 30.190 40.169 1.00 0.00 H new TER 689 ASP A 46