USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 345 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 20 THR OG1 : rot -84:sc= 0.362 USER MOD Set 1.2: A 35 HIS : no HE2:sc= 0.197 X(o=0.56,f=0.15) USER MOD Set 2.1: A 18 HIS : no HE2:sc= -3.7! C(o=-3.7!,f=-12!) USER MOD Set 2.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 13 THR OG1 : rot 180:sc= 0.00433 USER MOD Set 3.2: A 14 GLN :FLIP amide:sc= -5! C(o=-6.5!,f=-5!) USER MOD Set 4.1: A 11 SER OG : rot 180:sc= 0.139 USER MOD Set 4.2: A 12 HIS : no HD1:sc= -1.52! C(o=-1.4!,f=-1.7!) USER MOD Single : A 1 VAL N :NH3+ 172:sc= -0.835 (180deg=-1.03) USER MOD Single : A 3 SER OG : rot 15:sc= 0.783 USER MOD Single : A 4 HIS : no HD1:sc= -0.179 X(o=-0.18,f=-0.38) USER MOD Single : A 6 ASN : amide:sc= -0.946! C(o=-0.95!,f=-0.53!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.0373 (180deg=-0.51) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.0681 X(o=-0.068,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 20.578 0.369 0.596 1.00 0.00 N ATOM 2 CA VAL A 1 21.143 0.497 1.971 1.00 0.00 C ATOM 3 C VAL A 1 20.052 0.199 3.001 1.00 0.00 C ATOM 4 O VAL A 1 20.318 -0.360 4.047 1.00 0.00 O ATOM 5 CB VAL A 1 21.679 1.908 2.208 1.00 0.00 C ATOM 6 CG1 VAL A 1 23.109 2.003 1.672 1.00 0.00 C ATOM 7 CG2 VAL A 1 20.794 2.912 1.467 1.00 0.00 C ATOM 0 H1 VAL A 1 21.277 0.701 -0.099 1.00 0.00 H new ATOM 0 H2 VAL A 1 20.348 -0.627 0.406 1.00 0.00 H new ATOM 0 H3 VAL A 1 19.715 0.944 0.521 1.00 0.00 H new ATOM 0 HA VAL A 1 21.963 -0.214 2.074 1.00 0.00 H new ATOM 0 HB VAL A 1 21.673 2.129 3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 1 23.494 3.009 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 1 23.741 1.281 2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 1 23.112 1.787 0.604 1.00 0.00 H new ATOM 0 HG21 VAL A 1 21.171 3.921 1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 1 20.807 2.690 0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 1 19.772 2.841 1.840 1.00 0.00 H new ATOM 19 N VAL A 2 18.844 0.581 2.686 1.00 0.00 N ATOM 20 CA VAL A 2 17.728 0.328 3.641 1.00 0.00 C ATOM 21 C VAL A 2 17.208 -1.110 3.480 1.00 0.00 C ATOM 22 O VAL A 2 17.001 -1.805 4.454 1.00 0.00 O ATOM 23 CB VAL A 2 16.601 1.333 3.377 1.00 0.00 C ATOM 24 CG1 VAL A 2 15.870 0.966 2.083 1.00 0.00 C ATOM 25 CG2 VAL A 2 15.612 1.297 4.543 1.00 0.00 C ATOM 0 H VAL A 2 18.583 1.052 1.819 1.00 0.00 H new ATOM 0 HA VAL A 2 18.089 0.450 4.662 1.00 0.00 H new ATOM 0 HB VAL A 2 17.024 2.333 3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.070 1.684 1.901 1.00 0.00 H new ATOM 0 HG12 VAL A 2 16.573 0.986 1.250 1.00 0.00 H new ATOM 0 HG13 VAL A 2 15.446 -0.034 2.176 1.00 0.00 H new ATOM 0 HG21 VAL A 2 14.808 2.010 4.360 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.194 0.295 4.635 1.00 0.00 H new ATOM 0 HG23 VAL A 2 16.128 1.561 5.466 1.00 0.00 H new ATOM 35 N SER A 3 17.017 -1.526 2.253 1.00 0.00 N ATOM 36 CA SER A 3 16.517 -2.917 2.015 1.00 0.00 C ATOM 37 C SER A 3 16.516 -3.233 0.509 1.00 0.00 C ATOM 38 O SER A 3 17.554 -3.476 -0.075 1.00 0.00 O ATOM 39 CB SER A 3 15.097 -3.047 2.570 1.00 0.00 C ATOM 40 OG SER A 3 15.287 -3.339 3.946 1.00 0.00 O ATOM 0 H SER A 3 17.183 -0.971 1.414 1.00 0.00 H new ATOM 0 HA SER A 3 17.175 -3.624 2.521 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.530 -2.126 2.433 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.544 -3.840 2.067 1.00 0.00 H new ATOM 0 HG SER A 3 16.212 -3.137 4.199 1.00 0.00 H new ATOM 46 N HIS A 4 15.349 -3.225 -0.089 1.00 0.00 N ATOM 47 CA HIS A 4 15.274 -3.525 -1.554 1.00 0.00 C ATOM 48 C HIS A 4 14.009 -2.906 -2.163 1.00 0.00 C ATOM 49 O HIS A 4 13.717 -3.108 -3.322 1.00 0.00 O ATOM 50 CB HIS A 4 15.247 -5.041 -1.757 1.00 0.00 C ATOM 51 CG HIS A 4 16.479 -5.463 -2.561 1.00 0.00 C ATOM 52 ND1 HIS A 4 16.892 -4.888 -3.596 1.00 0.00 N ATOM 53 CD2 HIS A 4 17.360 -6.507 -2.348 1.00 0.00 C ATOM 54 CE1 HIS A 4 17.932 -5.455 -4.056 1.00 0.00 C ATOM 55 NE2 HIS A 4 18.304 -6.501 -3.322 1.00 0.00 N ATOM 0 H HIS A 4 14.458 -3.027 0.365 1.00 0.00 H new ATOM 0 HA HIS A 4 16.147 -3.098 -2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 4 15.236 -5.549 -0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 4 14.338 -5.334 -2.282 1.00 0.00 H new ATOM 0 HD2 HIS A 4 17.305 -7.215 -1.535 1.00 0.00 H new ATOM 0 HE1 HIS A 4 18.455 -5.126 -4.942 1.00 0.00 H new ATOM 0 HE2 HIS A 4 19.093 -7.133 -3.457 1.00 0.00 H new ATOM 63 N PHE A 5 13.289 -2.168 -1.359 1.00 0.00 N ATOM 64 CA PHE A 5 12.039 -1.512 -1.862 1.00 0.00 C ATOM 65 C PHE A 5 12.024 -0.039 -1.434 1.00 0.00 C ATOM 66 O PHE A 5 12.009 0.264 -0.259 1.00 0.00 O ATOM 67 CB PHE A 5 10.827 -2.227 -1.269 1.00 0.00 C ATOM 68 CG PHE A 5 11.264 -3.045 -0.052 1.00 0.00 C ATOM 69 CD1 PHE A 5 11.396 -2.444 1.188 1.00 0.00 C ATOM 70 CD2 PHE A 5 11.534 -4.396 -0.176 1.00 0.00 C ATOM 71 CE1 PHE A 5 11.790 -3.184 2.284 1.00 0.00 C ATOM 72 CE2 PHE A 5 11.926 -5.133 0.923 1.00 0.00 C ATOM 73 CZ PHE A 5 12.054 -4.527 2.151 1.00 0.00 C ATOM 0 H PHE A 5 13.509 -1.990 -0.379 1.00 0.00 H new ATOM 0 HA PHE A 5 12.006 -1.571 -2.950 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.068 -1.500 -0.979 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.374 -2.879 -2.016 1.00 0.00 H new ATOM 0 HD1 PHE A 5 11.189 -1.390 1.298 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.437 -4.877 -1.138 1.00 0.00 H new ATOM 0 HE1 PHE A 5 11.891 -2.708 3.248 1.00 0.00 H new ATOM 0 HE2 PHE A 5 12.133 -6.188 0.819 1.00 0.00 H new ATOM 0 HZ PHE A 5 12.361 -5.105 3.010 1.00 0.00 H new ATOM 83 N ASN A 6 12.026 0.846 -2.394 1.00 0.00 N ATOM 84 CA ASN A 6 12.028 2.301 -2.047 1.00 0.00 C ATOM 85 C ASN A 6 10.597 2.809 -1.799 1.00 0.00 C ATOM 86 O ASN A 6 9.992 3.415 -2.661 1.00 0.00 O ATOM 87 CB ASN A 6 12.668 3.086 -3.196 1.00 0.00 C ATOM 88 CG ASN A 6 12.606 2.250 -4.475 1.00 0.00 C ATOM 89 OD1 ASN A 6 11.652 2.311 -5.226 1.00 0.00 O ATOM 90 ND2 ASN A 6 13.603 1.458 -4.761 1.00 0.00 N ATOM 0 H ASN A 6 12.026 0.631 -3.391 1.00 0.00 H new ATOM 0 HA ASN A 6 12.601 2.446 -1.131 1.00 0.00 H new ATOM 0 HB2 ASN A 6 12.146 4.032 -3.340 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.703 3.327 -2.955 1.00 0.00 H new ATOM 0 HD21 ASN A 6 13.579 0.894 -5.611 1.00 0.00 H new ATOM 0 HD22 ASN A 6 14.406 1.403 -4.135 1.00 0.00 H new ATOM 97 N ASP A 7 10.094 2.545 -0.619 1.00 0.00 N ATOM 98 CA ASP A 7 8.711 3.012 -0.272 1.00 0.00 C ATOM 99 C ASP A 7 7.758 2.839 -1.466 1.00 0.00 C ATOM 100 O ASP A 7 7.309 1.747 -1.752 1.00 0.00 O ATOM 101 CB ASP A 7 8.772 4.488 0.128 1.00 0.00 C ATOM 102 CG ASP A 7 9.676 4.641 1.354 1.00 0.00 C ATOM 103 OD1 ASP A 7 10.070 3.607 1.869 1.00 0.00 O ATOM 104 OD2 ASP A 7 9.920 5.783 1.707 1.00 0.00 O ATOM 0 H ASP A 7 10.576 2.029 0.117 1.00 0.00 H new ATOM 0 HA ASP A 7 8.332 2.413 0.556 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.156 5.085 -0.699 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.771 4.858 0.351 1.00 0.00 H new ATOM 109 N CYS A 8 7.469 3.927 -2.132 1.00 0.00 N ATOM 110 CA CYS A 8 6.549 3.851 -3.307 1.00 0.00 C ATOM 111 C CYS A 8 6.954 4.921 -4.352 1.00 0.00 C ATOM 112 O CYS A 8 7.627 5.878 -4.023 1.00 0.00 O ATOM 113 CB CYS A 8 5.117 4.119 -2.828 1.00 0.00 C ATOM 114 SG CYS A 8 4.002 2.695 -2.664 1.00 0.00 S ATOM 0 H CYS A 8 7.826 4.858 -1.916 1.00 0.00 H new ATOM 0 HA CYS A 8 6.610 2.863 -3.764 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.175 4.613 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.659 4.826 -3.520 1.00 0.00 H new ATOM 119 N PRO A 9 6.535 4.736 -5.600 1.00 0.00 N ATOM 120 CA PRO A 9 6.859 5.698 -6.666 1.00 0.00 C ATOM 121 C PRO A 9 6.313 7.090 -6.326 1.00 0.00 C ATOM 122 O PRO A 9 5.792 7.307 -5.250 1.00 0.00 O ATOM 123 CB PRO A 9 6.175 5.155 -7.925 1.00 0.00 C ATOM 124 CG PRO A 9 5.396 3.870 -7.514 1.00 0.00 C ATOM 125 CD PRO A 9 5.726 3.584 -6.037 1.00 0.00 C ATOM 0 HA PRO A 9 7.936 5.803 -6.797 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.496 5.898 -8.344 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.912 4.927 -8.695 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.324 4.012 -7.647 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.686 3.028 -8.142 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.819 3.489 -5.440 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.277 2.650 -5.929 1.00 0.00 H new ATOM 133 N ASP A 10 6.444 7.998 -7.255 1.00 0.00 N ATOM 134 CA ASP A 10 5.939 9.382 -7.009 1.00 0.00 C ATOM 135 C ASP A 10 4.582 9.577 -7.694 1.00 0.00 C ATOM 136 O ASP A 10 3.888 10.541 -7.437 1.00 0.00 O ATOM 137 CB ASP A 10 6.943 10.385 -7.572 1.00 0.00 C ATOM 138 CG ASP A 10 8.228 10.333 -6.744 1.00 0.00 C ATOM 139 OD1 ASP A 10 8.904 9.324 -6.857 1.00 0.00 O ATOM 140 OD2 ASP A 10 8.461 11.304 -6.043 1.00 0.00 O ATOM 0 H ASP A 10 6.875 7.845 -8.167 1.00 0.00 H new ATOM 0 HA ASP A 10 5.818 9.538 -5.937 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.159 10.154 -8.615 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.522 11.390 -7.549 1.00 0.00 H new ATOM 145 N SER A 11 4.236 8.659 -8.555 1.00 0.00 N ATOM 146 CA SER A 11 2.929 8.777 -9.266 1.00 0.00 C ATOM 147 C SER A 11 1.837 8.028 -8.495 1.00 0.00 C ATOM 148 O SER A 11 0.796 8.578 -8.196 1.00 0.00 O ATOM 149 CB SER A 11 3.068 8.182 -10.664 1.00 0.00 C ATOM 150 OG SER A 11 4.138 7.256 -10.540 1.00 0.00 O ATOM 0 H SER A 11 4.794 7.840 -8.796 1.00 0.00 H new ATOM 0 HA SER A 11 2.650 9.828 -9.335 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.149 7.689 -10.981 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.289 8.951 -11.404 1.00 0.00 H new ATOM 0 HG SER A 11 4.296 6.821 -11.404 1.00 0.00 H new ATOM 156 N HIS A 12 2.098 6.786 -8.193 1.00 0.00 N ATOM 157 CA HIS A 12 1.086 5.988 -7.441 1.00 0.00 C ATOM 158 C HIS A 12 1.222 6.253 -5.940 1.00 0.00 C ATOM 159 O HIS A 12 1.070 5.360 -5.130 1.00 0.00 O ATOM 160 CB HIS A 12 1.310 4.505 -7.725 1.00 0.00 C ATOM 161 CG HIS A 12 1.819 4.343 -9.158 1.00 0.00 C ATOM 162 ND1 HIS A 12 1.496 5.078 -10.119 1.00 0.00 N ATOM 163 CD2 HIS A 12 2.693 3.412 -9.687 1.00 0.00 C ATOM 164 CE1 HIS A 12 2.068 4.714 -11.192 1.00 0.00 C ATOM 165 NE2 HIS A 12 2.854 3.655 -11.012 1.00 0.00 N ATOM 0 H HIS A 12 2.958 6.292 -8.431 1.00 0.00 H new ATOM 0 HA HIS A 12 0.084 6.277 -7.760 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.032 4.092 -7.020 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.381 3.952 -7.591 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.172 2.618 -9.134 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.932 5.207 -12.143 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.427 3.156 -11.692 1.00 0.00 H new ATOM 173 N THR A 13 1.506 7.480 -5.605 1.00 0.00 N ATOM 174 CA THR A 13 1.659 7.831 -4.164 1.00 0.00 C ATOM 175 C THR A 13 0.426 7.382 -3.370 1.00 0.00 C ATOM 176 O THR A 13 0.501 7.181 -2.174 1.00 0.00 O ATOM 177 CB THR A 13 1.827 9.347 -4.037 1.00 0.00 C ATOM 178 OG1 THR A 13 0.800 9.898 -4.856 1.00 0.00 O ATOM 179 CG2 THR A 13 3.138 9.817 -4.662 1.00 0.00 C ATOM 0 H THR A 13 1.638 8.251 -6.260 1.00 0.00 H new ATOM 0 HA THR A 13 2.535 7.323 -3.762 1.00 0.00 H new ATOM 0 HB THR A 13 1.799 9.638 -2.987 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.845 10.876 -4.823 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.225 10.898 -4.554 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.975 9.333 -4.159 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.151 9.556 -5.720 1.00 0.00 H new ATOM 187 N GLN A 14 -0.681 7.238 -4.060 1.00 0.00 N ATOM 188 CA GLN A 14 -1.937 6.800 -3.373 1.00 0.00 C ATOM 189 C GLN A 14 -2.502 5.543 -4.048 1.00 0.00 C ATOM 190 O GLN A 14 -3.155 5.625 -5.068 1.00 0.00 O ATOM 191 CB GLN A 14 -2.974 7.928 -3.439 1.00 0.00 C ATOM 192 CG GLN A 14 -2.590 8.935 -4.532 1.00 0.00 C ATOM 193 CD GLN A 14 -2.478 8.215 -5.877 1.00 0.00 C ATOM 194 OE1 GLN A 14 -1.356 8.282 -6.539 1.00 0.00 O flip ATOM 195 NE2 GLN A 14 -3.411 7.588 -6.337 1.00 0.00 N flip ATOM 0 H GLN A 14 -0.769 7.404 -5.063 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.710 6.569 -2.332 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.961 7.514 -3.646 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.036 8.432 -2.475 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.339 9.725 -4.592 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.642 9.413 -4.284 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.291 7.532 -5.824 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.315 7.117 -7.237 1.00 0.00 H new ATOM 204 N PHE A 15 -2.236 4.408 -3.452 1.00 0.00 N ATOM 205 CA PHE A 15 -2.741 3.121 -4.031 1.00 0.00 C ATOM 206 C PHE A 15 -3.895 2.575 -3.173 1.00 0.00 C ATOM 207 O PHE A 15 -4.557 1.628 -3.548 1.00 0.00 O ATOM 208 CB PHE A 15 -1.590 2.109 -4.058 1.00 0.00 C ATOM 209 CG PHE A 15 -1.696 1.231 -5.314 1.00 0.00 C ATOM 210 CD1 PHE A 15 -1.616 1.796 -6.579 1.00 0.00 C ATOM 211 CD2 PHE A 15 -1.869 -0.139 -5.202 1.00 0.00 C ATOM 212 CE1 PHE A 15 -1.711 1.004 -7.705 1.00 0.00 C ATOM 213 CE2 PHE A 15 -1.962 -0.927 -6.332 1.00 0.00 C ATOM 214 CZ PHE A 15 -1.883 -0.355 -7.582 1.00 0.00 C ATOM 0 H PHE A 15 -1.694 4.315 -2.593 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.110 3.292 -5.042 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.634 2.632 -4.049 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.621 1.486 -3.164 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.479 2.862 -6.683 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.932 -0.594 -4.224 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.650 1.453 -8.686 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.097 -1.994 -6.235 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.956 -0.973 -8.465 1.00 0.00 H new ATOM 224 N CYS A 16 -4.105 3.189 -2.036 1.00 0.00 N ATOM 225 CA CYS A 16 -5.214 2.727 -1.140 1.00 0.00 C ATOM 226 C CYS A 16 -5.571 3.823 -0.130 1.00 0.00 C ATOM 227 O CYS A 16 -4.702 4.431 0.462 1.00 0.00 O ATOM 228 CB CYS A 16 -4.771 1.473 -0.389 1.00 0.00 C ATOM 229 SG CYS A 16 -5.179 -0.123 -1.137 1.00 0.00 S ATOM 0 H CYS A 16 -3.564 3.982 -1.690 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.091 2.504 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.690 1.520 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.212 1.502 0.607 1.00 0.00 H new ATOM 234 N PHE A 17 -6.844 4.051 0.046 1.00 0.00 N ATOM 235 CA PHE A 17 -7.272 5.101 1.016 1.00 0.00 C ATOM 236 C PHE A 17 -6.511 4.939 2.334 1.00 0.00 C ATOM 237 O PHE A 17 -5.566 5.657 2.597 1.00 0.00 O ATOM 238 CB PHE A 17 -8.774 4.968 1.267 1.00 0.00 C ATOM 239 CG PHE A 17 -9.493 6.153 0.628 1.00 0.00 C ATOM 240 CD1 PHE A 17 -9.608 7.354 1.307 1.00 0.00 C ATOM 241 CD2 PHE A 17 -10.038 6.042 -0.638 1.00 0.00 C ATOM 242 CE1 PHE A 17 -10.258 8.424 0.727 1.00 0.00 C ATOM 243 CE2 PHE A 17 -10.686 7.112 -1.215 1.00 0.00 C ATOM 244 CZ PHE A 17 -10.796 8.302 -0.534 1.00 0.00 C ATOM 0 H PHE A 17 -7.600 3.562 -0.434 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.054 6.086 0.604 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -9.144 4.033 0.847 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -8.975 4.939 2.338 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.187 7.454 2.296 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.955 5.110 -1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.345 9.358 1.263 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.109 7.016 -2.204 1.00 0.00 H new ATOM 0 HZ PHE A 17 -11.304 9.140 -0.988 1.00 0.00 H new ATOM 254 N HIS A 18 -6.937 3.993 3.128 1.00 0.00 N ATOM 255 CA HIS A 18 -6.257 3.765 4.437 1.00 0.00 C ATOM 256 C HIS A 18 -5.402 2.498 4.373 1.00 0.00 C ATOM 257 O HIS A 18 -5.852 1.419 4.704 1.00 0.00 O ATOM 258 CB HIS A 18 -7.317 3.620 5.524 1.00 0.00 C ATOM 259 CG HIS A 18 -7.685 5.009 6.047 1.00 0.00 C ATOM 260 ND1 HIS A 18 -7.487 5.413 7.217 1.00 0.00 N ATOM 261 CD2 HIS A 18 -8.278 6.070 5.390 1.00 0.00 C ATOM 262 CE1 HIS A 18 -7.890 6.609 7.366 1.00 0.00 C ATOM 263 NE2 HIS A 18 -8.411 7.111 6.250 1.00 0.00 N ATOM 0 H HIS A 18 -7.721 3.372 2.929 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.608 4.611 4.663 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.200 3.122 5.125 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.941 2.999 6.337 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -7.058 4.854 7.954 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.587 6.071 4.355 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.818 7.156 8.294 1.00 0.00 H new ATOM 271 N GLY A 19 -4.183 2.661 3.945 1.00 0.00 N ATOM 272 CA GLY A 19 -3.275 1.486 3.847 1.00 0.00 C ATOM 273 C GLY A 19 -1.992 1.877 3.118 1.00 0.00 C ATOM 274 O GLY A 19 -2.025 2.283 1.974 1.00 0.00 O ATOM 0 H GLY A 19 -3.777 3.552 3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.038 1.115 4.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.772 0.675 3.315 1.00 0.00 H new ATOM 278 N THR A 20 -0.886 1.748 3.797 1.00 0.00 N ATOM 279 CA THR A 20 0.411 2.112 3.158 1.00 0.00 C ATOM 280 C THR A 20 0.544 1.426 1.796 1.00 0.00 C ATOM 281 O THR A 20 -0.353 0.738 1.353 1.00 0.00 O ATOM 282 CB THR A 20 1.558 1.669 4.067 1.00 0.00 C ATOM 283 OG1 THR A 20 0.923 1.022 5.165 1.00 0.00 O ATOM 284 CG2 THR A 20 2.286 2.866 4.670 1.00 0.00 C ATOM 0 H THR A 20 -0.823 1.410 4.757 1.00 0.00 H new ATOM 0 HA THR A 20 0.447 3.191 3.011 1.00 0.00 H new ATOM 0 HB THR A 20 2.265 1.059 3.504 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.654 1.691 5.828 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.095 2.515 5.311 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.697 3.482 3.871 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.586 3.458 5.261 1.00 0.00 H new ATOM 292 N CYS A 21 1.664 1.628 1.162 1.00 0.00 N ATOM 293 CA CYS A 21 1.869 0.996 -0.174 1.00 0.00 C ATOM 294 C CYS A 21 3.346 0.677 -0.393 1.00 0.00 C ATOM 295 O CYS A 21 4.201 1.509 -0.162 1.00 0.00 O ATOM 296 CB CYS A 21 1.400 1.958 -1.264 1.00 0.00 C ATOM 297 SG CYS A 21 2.436 3.411 -1.596 1.00 0.00 S ATOM 0 H CYS A 21 2.439 2.196 1.504 1.00 0.00 H new ATOM 0 HA CYS A 21 1.296 0.070 -0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.303 1.394 -2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.403 2.309 -0.998 1.00 0.00 H new ATOM 302 N ARG A 22 3.609 -0.524 -0.838 1.00 0.00 N ATOM 303 CA ARG A 22 5.026 -0.925 -1.105 1.00 0.00 C ATOM 304 C ARG A 22 5.228 -1.066 -2.614 1.00 0.00 C ATOM 305 O ARG A 22 4.281 -0.978 -3.370 1.00 0.00 O ATOM 306 CB ARG A 22 5.322 -2.253 -0.403 1.00 0.00 C ATOM 307 CG ARG A 22 4.846 -3.412 -1.276 1.00 0.00 C ATOM 308 CD ARG A 22 4.674 -4.657 -0.401 1.00 0.00 C ATOM 309 NE ARG A 22 4.515 -5.850 -1.283 1.00 0.00 N ATOM 310 CZ ARG A 22 3.508 -6.665 -1.097 1.00 0.00 C ATOM 311 NH1 ARG A 22 2.350 -6.171 -0.754 1.00 0.00 N ATOM 312 NH2 ARG A 22 3.695 -7.946 -1.266 1.00 0.00 N ATOM 0 H ARG A 22 2.910 -1.242 -1.028 1.00 0.00 H new ATOM 0 HA ARG A 22 5.708 -0.166 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.391 -2.344 -0.212 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.821 -2.284 0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.902 -3.157 -1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.567 -3.606 -2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.539 -4.782 0.250 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.803 -4.547 0.244 1.00 0.00 H new ATOM 0 HE ARG A 22 5.188 -6.030 -2.028 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.240 -5.164 -0.635 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.555 -6.792 -0.605 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.614 -8.296 -1.538 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.922 -8.597 -1.126 1.00 0.00 H new ATOM 326 N PHE A 23 6.446 -1.282 -3.030 1.00 0.00 N ATOM 327 CA PHE A 23 6.688 -1.400 -4.498 1.00 0.00 C ATOM 328 C PHE A 23 7.829 -2.363 -4.801 1.00 0.00 C ATOM 329 O PHE A 23 8.984 -2.047 -4.599 1.00 0.00 O ATOM 330 CB PHE A 23 7.041 -0.024 -5.040 1.00 0.00 C ATOM 331 CG PHE A 23 7.163 -0.089 -6.560 1.00 0.00 C ATOM 332 CD1 PHE A 23 6.038 0.037 -7.349 1.00 0.00 C ATOM 333 CD2 PHE A 23 8.396 -0.272 -7.167 1.00 0.00 C ATOM 334 CE1 PHE A 23 6.139 -0.024 -8.724 1.00 0.00 C ATOM 335 CE2 PHE A 23 8.493 -0.329 -8.542 1.00 0.00 C ATOM 336 CZ PHE A 23 7.365 -0.206 -9.318 1.00 0.00 C ATOM 0 H PHE A 23 7.268 -1.380 -2.434 1.00 0.00 H new ATOM 0 HA PHE A 23 5.785 -1.788 -4.970 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.274 0.697 -4.757 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.979 0.320 -4.604 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.073 0.184 -6.888 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.284 -0.370 -6.561 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.253 0.071 -9.334 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.456 -0.470 -9.009 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.442 -0.252 -10.394 1.00 0.00 H new ATOM 346 N LEU A 24 7.483 -3.518 -5.287 1.00 0.00 N ATOM 347 CA LEU A 24 8.539 -4.497 -5.635 1.00 0.00 C ATOM 348 C LEU A 24 9.380 -3.922 -6.764 1.00 0.00 C ATOM 349 O LEU A 24 9.012 -4.005 -7.921 1.00 0.00 O ATOM 350 CB LEU A 24 7.884 -5.802 -6.093 1.00 0.00 C ATOM 351 CG LEU A 24 7.638 -6.723 -4.884 1.00 0.00 C ATOM 352 CD1 LEU A 24 8.986 -7.236 -4.331 1.00 0.00 C ATOM 353 CD2 LEU A 24 6.873 -5.949 -3.791 1.00 0.00 C ATOM 0 H LEU A 24 6.525 -3.823 -5.456 1.00 0.00 H new ATOM 0 HA LEU A 24 9.170 -4.697 -4.769 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.940 -5.588 -6.595 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.524 -6.304 -6.818 1.00 0.00 H new ATOM 0 HG LEU A 24 7.040 -7.579 -5.198 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.804 -7.887 -3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.509 -7.794 -5.107 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.597 -6.389 -4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.700 -6.603 -2.936 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.462 -5.087 -3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.916 -5.609 -4.188 1.00 0.00 H new ATOM 365 N VAL A 25 10.485 -3.337 -6.404 1.00 0.00 N ATOM 366 CA VAL A 25 11.362 -2.742 -7.437 1.00 0.00 C ATOM 367 C VAL A 25 12.115 -3.851 -8.171 1.00 0.00 C ATOM 368 O VAL A 25 12.770 -3.612 -9.166 1.00 0.00 O ATOM 369 CB VAL A 25 12.347 -1.801 -6.757 1.00 0.00 C ATOM 370 CG1 VAL A 25 13.483 -2.622 -6.153 1.00 0.00 C ATOM 371 CG2 VAL A 25 12.905 -0.827 -7.789 1.00 0.00 C ATOM 0 H VAL A 25 10.815 -3.247 -5.443 1.00 0.00 H new ATOM 0 HA VAL A 25 10.766 -2.187 -8.161 1.00 0.00 H new ATOM 0 HB VAL A 25 11.845 -1.241 -5.968 1.00 0.00 H new ATOM 0 HG11 VAL A 25 14.193 -1.956 -5.664 1.00 0.00 H new ATOM 0 HG12 VAL A 25 13.078 -3.321 -5.421 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.990 -3.177 -6.942 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.611 -0.151 -7.307 1.00 0.00 H new ATOM 0 HG22 VAL A 25 13.415 -1.383 -8.576 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.089 -0.250 -8.223 1.00 0.00 H new ATOM 381 N GLN A 26 12.002 -5.045 -7.660 1.00 0.00 N ATOM 382 CA GLN A 26 12.688 -6.191 -8.315 1.00 0.00 C ATOM 383 C GLN A 26 11.843 -6.685 -9.490 1.00 0.00 C ATOM 384 O GLN A 26 12.344 -7.299 -10.410 1.00 0.00 O ATOM 385 CB GLN A 26 12.858 -7.319 -7.299 1.00 0.00 C ATOM 386 CG GLN A 26 14.038 -8.198 -7.719 1.00 0.00 C ATOM 387 CD GLN A 26 13.935 -9.552 -7.017 1.00 0.00 C ATOM 388 OE1 GLN A 26 13.385 -9.665 -5.940 1.00 0.00 O ATOM 389 NE2 GLN A 26 14.452 -10.603 -7.590 1.00 0.00 N ATOM 0 H GLN A 26 11.468 -5.275 -6.822 1.00 0.00 H new ATOM 0 HA GLN A 26 13.665 -5.876 -8.680 1.00 0.00 H new ATOM 0 HB2 GLN A 26 13.031 -6.907 -6.305 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.947 -7.915 -7.243 1.00 0.00 H new ATOM 0 HG2 GLN A 26 14.037 -8.335 -8.800 1.00 0.00 H new ATOM 0 HG3 GLN A 26 14.979 -7.712 -7.460 1.00 0.00 H new ATOM 0 HE21 GLN A 26 14.915 -10.515 -8.494 1.00 0.00 H new ATOM 0 HE22 GLN A 26 14.393 -11.513 -7.134 1.00 0.00 H new ATOM 398 N GLU A 27 10.572 -6.397 -9.429 1.00 0.00 N ATOM 399 CA GLU A 27 9.662 -6.829 -10.527 1.00 0.00 C ATOM 400 C GLU A 27 8.593 -5.754 -10.769 1.00 0.00 C ATOM 401 O GLU A 27 7.522 -6.040 -11.264 1.00 0.00 O ATOM 402 CB GLU A 27 8.994 -8.146 -10.132 1.00 0.00 C ATOM 403 CG GLU A 27 9.933 -9.304 -10.480 1.00 0.00 C ATOM 404 CD GLU A 27 9.301 -10.625 -10.035 1.00 0.00 C ATOM 405 OE1 GLU A 27 8.085 -10.697 -10.109 1.00 0.00 O ATOM 406 OE2 GLU A 27 10.071 -11.489 -9.648 1.00 0.00 O ATOM 0 H GLU A 27 10.126 -5.883 -8.669 1.00 0.00 H new ATOM 0 HA GLU A 27 10.234 -6.970 -11.444 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.771 -8.150 -9.065 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.045 -8.259 -10.657 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.123 -9.323 -11.553 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.896 -9.166 -9.989 1.00 0.00 H new ATOM 413 N ASP A 28 8.928 -4.533 -10.415 1.00 0.00 N ATOM 414 CA ASP A 28 7.965 -3.392 -10.598 1.00 0.00 C ATOM 415 C ASP A 28 6.518 -3.840 -10.349 1.00 0.00 C ATOM 416 O ASP A 28 5.850 -4.304 -11.250 1.00 0.00 O ATOM 417 CB ASP A 28 8.085 -2.838 -12.023 1.00 0.00 C ATOM 418 CG ASP A 28 8.668 -3.907 -12.949 1.00 0.00 C ATOM 419 OD1 ASP A 28 7.891 -4.758 -13.351 1.00 0.00 O ATOM 420 OD2 ASP A 28 9.857 -3.812 -13.204 1.00 0.00 O ATOM 0 H ASP A 28 9.827 -4.276 -10.007 1.00 0.00 H new ATOM 0 HA ASP A 28 8.217 -2.618 -9.873 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.105 -2.526 -12.385 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.723 -1.954 -12.027 1.00 0.00 H new ATOM 425 N LYS A 29 6.067 -3.693 -9.130 1.00 0.00 N ATOM 426 CA LYS A 29 4.659 -4.101 -8.820 1.00 0.00 C ATOM 427 C LYS A 29 4.151 -3.378 -7.534 1.00 0.00 C ATOM 428 O LYS A 29 4.526 -3.749 -6.438 1.00 0.00 O ATOM 429 CB LYS A 29 4.627 -5.615 -8.589 1.00 0.00 C ATOM 430 CG LYS A 29 3.375 -6.194 -9.256 1.00 0.00 C ATOM 431 CD LYS A 29 3.158 -7.628 -8.764 1.00 0.00 C ATOM 432 CE LYS A 29 1.831 -8.157 -9.320 1.00 0.00 C ATOM 433 NZ LYS A 29 1.793 -8.021 -10.804 1.00 0.00 N ATOM 0 H LYS A 29 6.600 -3.315 -8.346 1.00 0.00 H new ATOM 0 HA LYS A 29 4.014 -3.826 -9.655 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.523 -6.078 -9.003 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.620 -5.833 -7.521 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.506 -5.580 -9.019 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.488 -6.182 -10.340 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.981 -8.265 -9.088 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.145 -7.653 -7.674 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.705 -9.203 -9.042 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.000 -7.607 -8.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.042 -8.628 -11.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.602 -7.031 -11.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.709 -8.309 -11.203 1.00 0.00 H new ATOM 447 N PRO A 30 3.306 -2.346 -7.684 1.00 0.00 N ATOM 448 CA PRO A 30 2.787 -1.619 -6.517 1.00 0.00 C ATOM 449 C PRO A 30 1.773 -2.471 -5.751 1.00 0.00 C ATOM 450 O PRO A 30 1.012 -3.213 -6.341 1.00 0.00 O ATOM 451 CB PRO A 30 2.090 -0.379 -7.087 1.00 0.00 C ATOM 452 CG PRO A 30 2.065 -0.531 -8.634 1.00 0.00 C ATOM 453 CD PRO A 30 2.838 -1.821 -8.983 1.00 0.00 C ATOM 0 HA PRO A 30 3.587 -1.365 -5.821 1.00 0.00 H new ATOM 0 HB2 PRO A 30 1.077 -0.293 -6.693 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.622 0.527 -6.799 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.039 -0.588 -8.998 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.525 0.334 -9.112 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.197 -2.540 -9.492 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.675 -1.612 -9.650 1.00 0.00 H new ATOM 461 N ALA A 31 1.788 -2.347 -4.454 1.00 0.00 N ATOM 462 CA ALA A 31 0.821 -3.125 -3.628 1.00 0.00 C ATOM 463 C ALA A 31 0.279 -2.248 -2.506 1.00 0.00 C ATOM 464 O ALA A 31 0.737 -1.138 -2.304 1.00 0.00 O ATOM 465 CB ALA A 31 1.513 -4.340 -3.024 1.00 0.00 C ATOM 0 H ALA A 31 2.424 -1.744 -3.931 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.000 -3.454 -4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.800 -4.903 -2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.895 -4.976 -3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.340 -4.012 -2.394 1.00 0.00 H new ATOM 471 N CYS A 32 -0.671 -2.777 -1.789 1.00 0.00 N ATOM 472 CA CYS A 32 -1.289 -1.995 -0.675 1.00 0.00 C ATOM 473 C CYS A 32 -0.986 -2.648 0.675 1.00 0.00 C ATOM 474 O CYS A 32 -0.767 -3.840 0.756 1.00 0.00 O ATOM 475 CB CYS A 32 -2.801 -1.958 -0.883 1.00 0.00 C ATOM 476 SG CYS A 32 -3.458 -0.709 -2.012 1.00 0.00 S ATOM 0 H CYS A 32 -1.048 -3.715 -1.923 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.876 -0.986 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.115 -2.937 -1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.271 -1.812 0.090 1.00 0.00 H new ATOM 481 N VAL A 33 -0.978 -1.843 1.704 1.00 0.00 N ATOM 482 CA VAL A 33 -0.712 -2.381 3.072 1.00 0.00 C ATOM 483 C VAL A 33 -1.742 -1.804 4.044 1.00 0.00 C ATOM 484 O VAL A 33 -1.558 -0.733 4.587 1.00 0.00 O ATOM 485 CB VAL A 33 0.698 -1.981 3.509 1.00 0.00 C ATOM 486 CG1 VAL A 33 0.996 -2.584 4.888 1.00 0.00 C ATOM 487 CG2 VAL A 33 1.708 -2.519 2.495 1.00 0.00 C ATOM 0 H VAL A 33 -1.144 -0.838 1.658 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.789 -3.468 3.066 1.00 0.00 H new ATOM 0 HB VAL A 33 0.770 -0.895 3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.001 -2.299 5.200 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.272 -2.211 5.612 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.927 -3.670 4.833 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.716 -2.237 2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.633 -3.605 2.448 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.496 -2.098 1.512 1.00 0.00 H new ATOM 497 N CYS A 34 -2.807 -2.528 4.236 1.00 0.00 N ATOM 498 CA CYS A 34 -3.878 -2.034 5.147 1.00 0.00 C ATOM 499 C CYS A 34 -3.532 -2.314 6.615 1.00 0.00 C ATOM 500 O CYS A 34 -3.061 -3.381 6.955 1.00 0.00 O ATOM 501 CB CYS A 34 -5.183 -2.736 4.787 1.00 0.00 C ATOM 502 SG CYS A 34 -6.175 -2.007 3.462 1.00 0.00 S ATOM 0 H CYS A 34 -2.983 -3.436 3.805 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.976 -0.955 5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.948 -3.763 4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.800 -2.783 5.684 1.00 0.00 H new ATOM 507 N HIS A 35 -3.779 -1.340 7.451 1.00 0.00 N ATOM 508 CA HIS A 35 -3.488 -1.519 8.904 1.00 0.00 C ATOM 509 C HIS A 35 -4.660 -2.234 9.581 1.00 0.00 C ATOM 510 O HIS A 35 -5.791 -2.116 9.155 1.00 0.00 O ATOM 511 CB HIS A 35 -3.291 -0.148 9.553 1.00 0.00 C ATOM 512 CG HIS A 35 -2.018 0.511 9.019 1.00 0.00 C ATOM 513 ND1 HIS A 35 -0.891 0.442 9.566 1.00 0.00 N ATOM 514 CD2 HIS A 35 -1.828 1.279 7.886 1.00 0.00 C ATOM 515 CE1 HIS A 35 -0.016 1.080 8.902 1.00 0.00 C ATOM 516 NE2 HIS A 35 -0.525 1.649 7.810 1.00 0.00 N ATOM 0 H HIS A 35 -4.168 -0.433 7.193 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.584 -2.116 9.020 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.152 0.487 9.347 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.227 -0.256 10.636 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.702 -0.062 10.433 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.596 1.543 7.174 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.022 1.153 9.190 1.00 0.00 H new ATOM 524 N SER A 36 -4.366 -2.961 10.622 1.00 0.00 N ATOM 525 CA SER A 36 -5.456 -3.690 11.332 1.00 0.00 C ATOM 526 C SER A 36 -6.482 -2.696 11.886 1.00 0.00 C ATOM 527 O SER A 36 -6.271 -2.096 12.921 1.00 0.00 O ATOM 528 CB SER A 36 -4.854 -4.495 12.483 1.00 0.00 C ATOM 529 OG SER A 36 -4.350 -5.667 11.860 1.00 0.00 O ATOM 0 H SER A 36 -3.430 -3.082 11.009 1.00 0.00 H new ATOM 0 HA SER A 36 -5.955 -4.360 10.632 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.063 -3.940 12.987 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.604 -4.735 13.236 1.00 0.00 H new ATOM 0 HG SER A 36 -3.940 -6.246 12.536 1.00 0.00 H new ATOM 535 N GLY A 37 -7.576 -2.544 11.186 1.00 0.00 N ATOM 536 CA GLY A 37 -8.622 -1.597 11.665 1.00 0.00 C ATOM 537 C GLY A 37 -9.459 -1.066 10.497 1.00 0.00 C ATOM 538 O GLY A 37 -10.567 -0.606 10.692 1.00 0.00 O ATOM 0 H GLY A 37 -7.788 -3.029 10.314 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.271 -2.099 12.383 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.152 -0.764 12.188 1.00 0.00 H new ATOM 542 N TYR A 38 -8.912 -1.138 9.307 1.00 0.00 N ATOM 543 CA TYR A 38 -9.671 -0.639 8.114 1.00 0.00 C ATOM 544 C TYR A 38 -10.157 -1.815 7.265 1.00 0.00 C ATOM 545 O TYR A 38 -9.604 -2.895 7.327 1.00 0.00 O ATOM 546 CB TYR A 38 -8.761 0.257 7.278 1.00 0.00 C ATOM 547 CG TYR A 38 -8.498 1.546 8.052 1.00 0.00 C ATOM 548 CD1 TYR A 38 -9.333 2.635 7.906 1.00 0.00 C ATOM 549 CD2 TYR A 38 -7.422 1.638 8.910 1.00 0.00 C ATOM 550 CE1 TYR A 38 -9.098 3.797 8.609 1.00 0.00 C ATOM 551 CE2 TYR A 38 -7.186 2.801 9.614 1.00 0.00 C ATOM 552 CZ TYR A 38 -8.023 3.889 9.470 1.00 0.00 C ATOM 553 OH TYR A 38 -7.790 5.049 10.177 1.00 0.00 O ATOM 0 H TYR A 38 -7.985 -1.515 9.110 1.00 0.00 H new ATOM 0 HA TYR A 38 -10.537 -0.071 8.453 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.822 -0.253 7.064 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.228 0.481 6.319 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -10.178 2.576 7.235 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.760 0.794 9.032 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.760 4.642 8.485 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.340 2.860 10.283 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.992 4.937 10.735 1.00 0.00 H new ATOM 563 N VAL A 39 -11.190 -1.583 6.497 1.00 0.00 N ATOM 564 CA VAL A 39 -11.722 -2.686 5.640 1.00 0.00 C ATOM 565 C VAL A 39 -12.218 -2.131 4.297 1.00 0.00 C ATOM 566 O VAL A 39 -12.433 -0.943 4.156 1.00 0.00 O ATOM 567 CB VAL A 39 -12.876 -3.377 6.371 1.00 0.00 C ATOM 568 CG1 VAL A 39 -12.438 -3.720 7.797 1.00 0.00 C ATOM 569 CG2 VAL A 39 -14.078 -2.432 6.430 1.00 0.00 C ATOM 0 H VAL A 39 -11.682 -0.692 6.425 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.924 -3.403 5.445 1.00 0.00 H new ATOM 0 HB VAL A 39 -13.150 -4.288 5.840 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.257 -4.212 8.321 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -11.577 -4.387 7.763 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.168 -2.805 8.325 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -14.901 -2.922 6.950 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -13.801 -1.523 6.965 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.390 -2.176 5.417 1.00 0.00 H new ATOM 579 N GLY A 40 -12.387 -3.016 3.340 1.00 0.00 N ATOM 580 CA GLY A 40 -12.865 -2.581 1.988 1.00 0.00 C ATOM 581 C GLY A 40 -11.794 -2.867 0.927 1.00 0.00 C ATOM 582 O GLY A 40 -10.619 -2.922 1.231 1.00 0.00 O ATOM 0 H GLY A 40 -12.215 -4.017 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -13.787 -3.105 1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -13.097 -1.516 2.002 1.00 0.00 H new ATOM 586 N ALA A 41 -12.223 -3.052 -0.297 1.00 0.00 N ATOM 587 CA ALA A 41 -11.232 -3.328 -1.387 1.00 0.00 C ATOM 588 C ALA A 41 -10.106 -2.295 -1.338 1.00 0.00 C ATOM 589 O ALA A 41 -8.952 -2.617 -1.546 1.00 0.00 O ATOM 590 CB ALA A 41 -11.936 -3.246 -2.741 1.00 0.00 C ATOM 0 H ALA A 41 -13.200 -3.025 -0.588 1.00 0.00 H new ATOM 0 HA ALA A 41 -10.812 -4.324 -1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -11.219 -3.446 -3.537 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.737 -3.985 -2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.356 -2.249 -2.873 1.00 0.00 H new ATOM 596 N ARG A 42 -10.476 -1.074 -1.067 1.00 0.00 N ATOM 597 CA ARG A 42 -9.461 0.017 -0.979 1.00 0.00 C ATOM 598 C ARG A 42 -9.408 0.541 0.456 1.00 0.00 C ATOM 599 O ARG A 42 -9.084 1.688 0.695 1.00 0.00 O ATOM 600 CB ARG A 42 -9.869 1.140 -1.926 1.00 0.00 C ATOM 601 CG ARG A 42 -9.578 0.701 -3.364 1.00 0.00 C ATOM 602 CD ARG A 42 -10.201 1.704 -4.337 1.00 0.00 C ATOM 603 NE ARG A 42 -11.254 1.011 -5.133 1.00 0.00 N ATOM 604 CZ ARG A 42 -10.910 0.069 -5.968 1.00 0.00 C ATOM 605 NH1 ARG A 42 -10.115 0.365 -6.956 1.00 0.00 N ATOM 606 NH2 ARG A 42 -11.375 -1.138 -5.787 1.00 0.00 N ATOM 0 H ARG A 42 -11.439 -0.783 -0.902 1.00 0.00 H new ATOM 0 HA ARG A 42 -8.477 -0.359 -1.258 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.928 1.368 -1.808 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.319 2.051 -1.691 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.502 0.640 -3.527 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.984 -0.295 -3.541 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -10.632 2.542 -3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -9.437 2.113 -4.998 1.00 0.00 H new ATOM 0 HE ARG A 42 -12.235 1.271 -5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -9.773 1.319 -7.067 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.835 -0.358 -7.619 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -11.997 -1.333 -5.002 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.116 -1.886 -6.430 1.00 0.00 H new ATOM 620 N CYS A 43 -9.730 -0.325 1.382 1.00 0.00 N ATOM 621 CA CYS A 43 -9.722 0.085 2.816 1.00 0.00 C ATOM 622 C CYS A 43 -10.448 1.432 2.982 1.00 0.00 C ATOM 623 O CYS A 43 -10.157 2.202 3.878 1.00 0.00 O ATOM 624 CB CYS A 43 -8.272 0.179 3.311 1.00 0.00 C ATOM 625 SG CYS A 43 -7.709 -1.127 4.430 1.00 0.00 S ATOM 0 H CYS A 43 -9.997 -1.294 1.207 1.00 0.00 H new ATOM 0 HA CYS A 43 -10.248 -0.659 3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -7.615 0.188 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -8.146 1.137 3.815 1.00 0.00 H new ATOM 630 N GLU A 44 -11.394 1.677 2.113 1.00 0.00 N ATOM 631 CA GLU A 44 -12.159 2.953 2.205 1.00 0.00 C ATOM 632 C GLU A 44 -13.099 2.914 3.414 1.00 0.00 C ATOM 633 O GLU A 44 -13.394 3.931 4.008 1.00 0.00 O ATOM 634 CB GLU A 44 -12.983 3.138 0.932 1.00 0.00 C ATOM 635 CG GLU A 44 -13.850 4.389 1.080 1.00 0.00 C ATOM 636 CD GLU A 44 -13.856 5.161 -0.240 1.00 0.00 C ATOM 637 OE1 GLU A 44 -14.274 4.559 -1.215 1.00 0.00 O ATOM 638 OE2 GLU A 44 -13.442 6.307 -0.198 1.00 0.00 O ATOM 0 H GLU A 44 -11.667 1.055 1.352 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.461 3.782 2.320 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.325 3.235 0.068 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -13.610 2.263 0.758 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -14.867 4.110 1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.465 5.020 1.881 1.00 0.00 H new ATOM 645 N HIS A 45 -13.548 1.735 3.754 1.00 0.00 N ATOM 646 CA HIS A 45 -14.469 1.610 4.923 1.00 0.00 C ATOM 647 C HIS A 45 -13.661 1.499 6.223 1.00 0.00 C ATOM 648 O HIS A 45 -12.449 1.600 6.214 1.00 0.00 O ATOM 649 CB HIS A 45 -15.329 0.359 4.756 1.00 0.00 C ATOM 650 CG HIS A 45 -16.305 0.557 3.599 1.00 0.00 C ATOM 651 ND1 HIS A 45 -16.895 1.630 3.326 1.00 0.00 N ATOM 652 CD2 HIS A 45 -16.731 -0.347 2.648 1.00 0.00 C ATOM 653 CE1 HIS A 45 -17.642 1.498 2.306 1.00 0.00 C ATOM 654 NE2 HIS A 45 -17.601 0.265 1.806 1.00 0.00 N ATOM 0 H HIS A 45 -13.320 0.861 3.279 1.00 0.00 H new ATOM 0 HA HIS A 45 -15.104 2.494 4.972 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -14.695 -0.507 4.566 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -15.877 0.157 5.676 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -16.421 -1.379 2.584 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -18.242 2.295 1.892 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -18.095 -0.119 1.000 1.00 0.00 H new ATOM 662 N ALA A 46 -14.352 1.277 7.310 1.00 0.00 N ATOM 663 CA ALA A 46 -13.657 1.164 8.614 1.00 0.00 C ATOM 664 C ALA A 46 -14.304 0.081 9.456 1.00 0.00 C ATOM 665 O ALA A 46 -15.511 -0.026 9.519 1.00 0.00 O ATOM 666 CB ALA A 46 -13.768 2.479 9.362 1.00 0.00 C ATOM 0 H ALA A 46 -15.366 1.170 7.346 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.611 0.917 8.432 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -13.257 2.396 10.321 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.308 3.273 8.773 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.819 2.714 9.530 1.00 0.00 H new ATOM 672 N ASP A 47 -13.493 -0.698 10.081 1.00 0.00 N ATOM 673 CA ASP A 47 -14.047 -1.770 10.942 1.00 0.00 C ATOM 674 C ASP A 47 -14.741 -1.141 12.158 1.00 0.00 C ATOM 675 O ASP A 47 -14.098 -0.820 13.137 1.00 0.00 O ATOM 676 CB ASP A 47 -12.913 -2.694 11.400 1.00 0.00 C ATOM 677 CG ASP A 47 -13.439 -4.128 11.518 1.00 0.00 C ATOM 678 OD1 ASP A 47 -14.325 -4.315 12.336 1.00 0.00 O ATOM 679 OD2 ASP A 47 -12.925 -4.955 10.782 1.00 0.00 O ATOM 0 H ASP A 47 -12.475 -0.646 10.039 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.776 -2.354 10.380 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -12.088 -2.655 10.689 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -12.522 -2.359 12.360 1.00 0.00 H new ATOM 684 N LEU A 48 -16.046 -0.966 12.034 1.00 0.00 N ATOM 685 CA LEU A 48 -16.875 -0.358 13.146 1.00 0.00 C ATOM 686 C LEU A 48 -16.138 -0.387 14.491 1.00 0.00 C ATOM 687 O LEU A 48 -15.898 0.645 15.085 1.00 0.00 O ATOM 688 CB LEU A 48 -18.187 -1.159 13.275 1.00 0.00 C ATOM 689 CG LEU A 48 -19.419 -0.306 12.885 1.00 0.00 C ATOM 690 CD1 LEU A 48 -19.468 0.975 13.742 1.00 0.00 C ATOM 691 CD2 LEU A 48 -19.366 0.049 11.385 1.00 0.00 C ATOM 0 H LEU A 48 -16.578 -1.221 11.202 1.00 0.00 H new ATOM 0 HA LEU A 48 -17.072 0.684 12.895 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -18.139 -2.042 12.637 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -18.299 -1.512 14.300 1.00 0.00 H new ATOM 0 HG LEU A 48 -20.324 -0.884 13.072 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -20.338 1.568 13.460 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -19.539 0.705 14.796 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -18.562 1.558 13.577 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -20.237 0.649 11.122 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -18.459 0.616 11.177 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -19.364 -0.867 10.794 1.00 0.00 H new ATOM 703 N LEU A 49 -15.794 -1.568 14.936 1.00 0.00 N ATOM 704 CA LEU A 49 -15.070 -1.682 16.240 1.00 0.00 C ATOM 705 C LEU A 49 -13.598 -2.025 15.997 1.00 0.00 C ATOM 706 O LEU A 49 -12.737 -1.173 16.086 1.00 0.00 O ATOM 707 CB LEU A 49 -15.717 -2.787 17.081 1.00 0.00 C ATOM 708 CG LEU A 49 -16.821 -2.181 17.962 1.00 0.00 C ATOM 709 CD1 LEU A 49 -17.822 -3.279 18.325 1.00 0.00 C ATOM 710 CD2 LEU A 49 -16.218 -1.612 19.258 1.00 0.00 C ATOM 0 H LEU A 49 -15.980 -2.451 14.460 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.130 -0.730 16.767 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -16.136 -3.555 16.431 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -14.965 -3.272 17.704 1.00 0.00 H new ATOM 0 HG LEU A 49 -17.314 -1.378 17.414 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -18.610 -2.860 18.950 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -18.260 -3.688 17.414 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -17.310 -4.073 18.869 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -17.011 -1.186 19.872 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -15.721 -2.410 19.809 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.493 -0.836 19.012 1.00 0.00 H new ATOM 722 N ALA A 50 -13.342 -3.267 15.695 1.00 0.00 N ATOM 723 CA ALA A 50 -11.931 -3.681 15.446 1.00 0.00 C ATOM 724 C ALA A 50 -11.894 -4.918 14.543 1.00 0.00 C ATOM 725 O ALA A 50 -12.963 -5.288 14.088 1.00 0.00 O ATOM 726 CB ALA A 50 -11.266 -4.003 16.782 1.00 0.00 C ATOM 727 OXT ALA A 50 -10.797 -5.421 14.359 1.00 0.00 O ATOM 0 H ALA A 50 -14.039 -4.007 15.610 1.00 0.00 H new ATOM 0 HA ALA A 50 -11.398 -2.870 14.950 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -10.233 -4.307 16.611 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -11.283 -3.119 17.419 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -11.806 -4.813 17.271 1.00 0.00 H new TER 733 ALA A 50