USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 334 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 180:sc= -0.116 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -1.27 X(o=-1.4,f=-1.3) USER MOD Set 2.1: A 4 HIS : no HE2:sc= -0.167 K(o=-1,f=-1.9) USER MOD Set 2.2: A 6 ASN : amide:sc= -0.484 X(o=-1,f=-0.77) USER MOD Set 2.3: A 26 GLN : amide:sc= -0.385 X(o=-1,f=-0.75) USER MOD Set 3.1: A 1 VAL N :NH3+ 157:sc= -0.299 (180deg=-0.595) USER MOD Set 3.2: A 3 SER OG : rot -149:sc= 0.0279 USER MOD Single : A 11 SER OG : rot 180:sc= -0.599 USER MOD Single : A 12 HIS : no HE2:sc= 0.0535 X(o=0.053,f=-0.42) USER MOD Single : A 13 THR OG1 : rot -4:sc= 0.54! USER MOD Single : A 14 GLN : amide:sc= -0.342 X(o=-0.34,f=-0.26) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -0.193 F(o=-1.2,f=-0.19) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= -0.014 (180deg=-0.209) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0291 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.0139 X(o=-0.014,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.294 16.153 9.385 1.00 0.00 N ATOM 2 CA VAL A 1 3.379 17.264 9.585 1.00 0.00 C ATOM 3 C VAL A 1 3.200 18.017 8.264 1.00 0.00 C ATOM 4 O VAL A 1 4.133 18.109 7.468 1.00 0.00 O ATOM 5 CB VAL A 1 3.882 18.158 10.720 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.660 17.494 12.080 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.355 18.521 10.521 1.00 0.00 C ATOM 0 H1 VAL A 1 4.720 15.886 10.295 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.774 15.341 8.995 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.043 16.435 8.721 1.00 0.00 H new ATOM 0 HA VAL A 1 2.397 16.900 9.887 1.00 0.00 H new ATOM 0 HB VAL A 1 3.304 19.082 10.700 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.026 18.150 12.869 1.00 0.00 H new ATOM 0 HG12 VAL A 1 2.596 17.310 12.226 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.200 16.548 12.115 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.687 19.157 11.342 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.955 17.611 10.502 1.00 0.00 H new ATOM 0 HG23 VAL A 1 5.474 19.054 9.578 1.00 0.00 H new ATOM 17 N VAL A 2 1.997 18.536 8.075 1.00 0.00 N ATOM 18 CA VAL A 2 1.668 19.230 6.840 1.00 0.00 C ATOM 19 C VAL A 2 1.545 18.211 5.705 1.00 0.00 C ATOM 20 O VAL A 2 0.565 18.217 4.963 1.00 0.00 O ATOM 21 CB VAL A 2 2.705 20.317 6.558 1.00 0.00 C ATOM 22 CG1 VAL A 2 3.498 20.659 7.822 1.00 0.00 C ATOM 23 CG2 VAL A 2 3.639 19.903 5.420 1.00 0.00 C ATOM 0 H VAL A 2 1.238 18.491 8.755 1.00 0.00 H new ATOM 0 HA VAL A 2 0.706 19.734 6.930 1.00 0.00 H new ATOM 0 HB VAL A 2 2.172 21.214 6.243 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.229 21.435 7.594 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.816 21.018 8.593 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.014 19.768 8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.367 20.694 5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.161 18.986 5.693 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.056 19.733 4.515 1.00 0.00 H new ATOM 33 N SER A 3 2.556 17.360 5.606 1.00 0.00 N ATOM 34 CA SER A 3 2.558 16.315 4.597 1.00 0.00 C ATOM 35 C SER A 3 1.377 15.368 4.821 1.00 0.00 C ATOM 36 O SER A 3 1.128 14.937 5.946 1.00 0.00 O ATOM 37 CB SER A 3 3.874 15.535 4.613 1.00 0.00 C ATOM 38 OG SER A 3 4.096 14.890 5.864 1.00 0.00 O ATOM 0 H SER A 3 3.379 17.373 6.208 1.00 0.00 H new ATOM 0 HA SER A 3 2.458 16.785 3.619 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.864 14.790 3.818 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.701 16.214 4.403 1.00 0.00 H new ATOM 0 HG SER A 3 5.059 14.836 6.038 1.00 0.00 H new ATOM 44 N HIS A 4 0.681 15.073 3.733 1.00 0.00 N ATOM 45 CA HIS A 4 -0.474 14.194 3.798 1.00 0.00 C ATOM 46 C HIS A 4 -0.672 13.506 2.446 1.00 0.00 C ATOM 47 O HIS A 4 -0.121 13.943 1.437 1.00 0.00 O ATOM 48 CB HIS A 4 -1.715 14.958 4.263 1.00 0.00 C ATOM 49 CG HIS A 4 -2.102 16.106 3.360 1.00 0.00 C ATOM 50 ND1 HIS A 4 -1.903 17.432 3.705 1.00 0.00 N ATOM 51 CD2 HIS A 4 -2.677 16.112 2.123 1.00 0.00 C ATOM 52 CE1 HIS A 4 -2.342 18.193 2.713 1.00 0.00 C ATOM 53 NE2 HIS A 4 -2.822 17.373 1.734 1.00 0.00 N ATOM 0 H HIS A 4 0.895 15.427 2.801 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.301 13.415 4.541 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.553 14.264 4.331 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.538 15.343 5.267 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -1.489 17.766 4.575 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.965 15.239 1.556 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.323 19.272 2.685 1.00 0.00 H new ATOM 61 N PHE A 5 -1.463 12.443 2.469 1.00 0.00 N ATOM 62 CA PHE A 5 -1.720 11.675 1.262 1.00 0.00 C ATOM 63 C PHE A 5 -3.183 11.801 0.835 1.00 0.00 C ATOM 64 O PHE A 5 -4.027 12.237 1.616 1.00 0.00 O ATOM 65 CB PHE A 5 -1.421 10.211 1.591 1.00 0.00 C ATOM 66 CG PHE A 5 -1.935 9.764 2.961 1.00 0.00 C ATOM 67 CD1 PHE A 5 -3.256 9.486 3.135 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.073 9.644 4.006 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.733 9.071 4.406 1.00 0.00 C ATOM 70 CE2 PHE A 5 -1.550 9.228 5.277 1.00 0.00 C ATOM 71 CZ PHE A 5 -2.870 8.950 5.450 1.00 0.00 C ATOM 0 H PHE A 5 -1.934 12.095 3.304 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.098 12.043 0.446 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.866 9.578 0.823 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.343 10.053 1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.941 9.581 2.306 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.025 9.865 3.869 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.781 8.851 4.544 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.865 9.132 6.106 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.233 8.633 6.417 1.00 0.00 H new ATOM 81 N ASN A 6 -3.439 11.411 -0.406 1.00 0.00 N ATOM 82 CA ASN A 6 -4.783 11.493 -0.954 1.00 0.00 C ATOM 83 C ASN A 6 -4.882 10.589 -2.184 1.00 0.00 C ATOM 84 O ASN A 6 -5.653 9.629 -2.193 1.00 0.00 O ATOM 85 CB ASN A 6 -5.114 12.922 -1.389 1.00 0.00 C ATOM 86 CG ASN A 6 -5.697 13.728 -0.227 1.00 0.00 C ATOM 87 OD1 ASN A 6 -5.070 14.621 0.319 1.00 0.00 O ATOM 88 ND2 ASN A 6 -6.928 13.364 0.119 1.00 0.00 N ATOM 0 H ASN A 6 -2.739 11.038 -1.047 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.484 11.181 -0.179 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.213 13.411 -1.759 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.826 12.899 -2.214 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.405 13.841 0.884 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.396 12.608 -0.381 1.00 0.00 H new ATOM 95 N ASP A 7 -4.094 10.926 -3.193 1.00 0.00 N ATOM 96 CA ASP A 7 -4.050 10.130 -4.408 1.00 0.00 C ATOM 97 C ASP A 7 -3.109 8.942 -4.202 1.00 0.00 C ATOM 98 O ASP A 7 -1.899 9.065 -4.388 1.00 0.00 O ATOM 99 CB ASP A 7 -3.524 10.952 -5.586 1.00 0.00 C ATOM 100 CG ASP A 7 -4.004 12.404 -5.627 1.00 0.00 C ATOM 101 OD1 ASP A 7 -3.460 13.183 -4.754 1.00 0.00 O ATOM 102 OD2 ASP A 7 -4.854 12.773 -6.451 1.00 0.00 O ATOM 0 H ASP A 7 -3.480 11.740 -3.195 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.063 9.794 -4.627 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.434 10.946 -5.556 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.820 10.461 -6.513 1.00 0.00 H new ATOM 107 N CYS A 8 -3.699 7.819 -3.821 1.00 0.00 N ATOM 108 CA CYS A 8 -2.923 6.625 -3.534 1.00 0.00 C ATOM 109 C CYS A 8 -2.327 6.113 -4.848 1.00 0.00 C ATOM 110 O CYS A 8 -1.123 5.874 -4.936 1.00 0.00 O ATOM 111 CB CYS A 8 -3.765 5.557 -2.835 1.00 0.00 C ATOM 112 SG CYS A 8 -3.953 3.994 -3.770 1.00 0.00 S ATOM 0 H CYS A 8 -4.706 7.711 -3.704 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.118 6.869 -2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.314 5.334 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.755 5.967 -2.637 1.00 0.00 H new ATOM 117 N PRO A 9 -3.154 5.938 -5.887 1.00 0.00 N ATOM 118 CA PRO A 9 -2.688 5.306 -7.124 1.00 0.00 C ATOM 119 C PRO A 9 -1.698 6.178 -7.879 1.00 0.00 C ATOM 120 O PRO A 9 -2.019 7.305 -8.255 1.00 0.00 O ATOM 121 CB PRO A 9 -3.973 5.083 -7.924 1.00 0.00 C ATOM 122 CG PRO A 9 -4.891 6.166 -7.432 1.00 0.00 C ATOM 123 CD PRO A 9 -4.577 6.318 -5.971 1.00 0.00 C ATOM 0 HA PRO A 9 -2.143 4.381 -6.935 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.796 5.164 -8.996 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.390 4.092 -7.744 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.722 7.099 -7.970 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.936 5.895 -7.584 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.741 7.340 -5.629 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.203 5.671 -5.356 1.00 0.00 H new ATOM 131 N ASP A 10 -0.509 5.629 -8.083 1.00 0.00 N ATOM 132 CA ASP A 10 0.506 6.311 -8.867 1.00 0.00 C ATOM 133 C ASP A 10 1.473 5.278 -9.449 1.00 0.00 C ATOM 134 O ASP A 10 2.676 5.524 -9.531 1.00 0.00 O ATOM 135 CB ASP A 10 1.314 7.279 -8.001 1.00 0.00 C ATOM 136 CG ASP A 10 0.530 8.487 -7.481 1.00 0.00 C ATOM 137 OD1 ASP A 10 0.071 9.334 -8.260 1.00 0.00 O ATOM 138 OD2 ASP A 10 0.399 8.538 -6.199 1.00 0.00 O ATOM 0 H ASP A 10 -0.226 4.719 -7.719 1.00 0.00 H new ATOM 0 HA ASP A 10 0.003 6.869 -9.657 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.717 6.732 -7.149 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.165 7.638 -8.580 1.00 0.00 H new ATOM 143 N SER A 11 0.913 4.142 -9.840 1.00 0.00 N ATOM 144 CA SER A 11 1.708 3.078 -10.427 1.00 0.00 C ATOM 145 C SER A 11 2.321 2.213 -9.325 1.00 0.00 C ATOM 146 O SER A 11 2.374 0.990 -9.446 1.00 0.00 O ATOM 147 CB SER A 11 2.806 3.645 -11.329 1.00 0.00 C ATOM 148 OG SER A 11 2.366 4.792 -12.051 1.00 0.00 O ATOM 0 H SER A 11 -0.083 3.936 -9.761 1.00 0.00 H new ATOM 0 HA SER A 11 1.052 2.461 -11.041 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.673 3.909 -10.723 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.130 2.877 -12.031 1.00 0.00 H new ATOM 0 HG SER A 11 3.096 5.125 -12.613 1.00 0.00 H new ATOM 154 N HIS A 12 2.769 2.882 -8.272 1.00 0.00 N ATOM 155 CA HIS A 12 3.386 2.190 -7.152 1.00 0.00 C ATOM 156 C HIS A 12 2.318 1.417 -6.377 1.00 0.00 C ATOM 157 O HIS A 12 2.641 0.607 -5.509 1.00 0.00 O ATOM 158 CB HIS A 12 4.166 3.169 -6.273 1.00 0.00 C ATOM 159 CG HIS A 12 5.224 3.952 -7.013 1.00 0.00 C ATOM 160 ND1 HIS A 12 4.956 5.141 -7.669 1.00 0.00 N ATOM 161 CD2 HIS A 12 6.553 3.703 -7.193 1.00 0.00 C ATOM 162 CE1 HIS A 12 6.080 5.578 -8.216 1.00 0.00 C ATOM 163 NE2 HIS A 12 7.069 4.687 -7.920 1.00 0.00 N ATOM 0 H HIS A 12 2.717 3.896 -8.171 1.00 0.00 H new ATOM 0 HA HIS A 12 4.113 1.466 -7.521 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.465 3.868 -5.815 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.639 2.615 -5.462 1.00 0.00 H new ATOM 0 HD1 HIS A 12 4.048 5.602 -7.722 1.00 0.00 H new ATOM 0 HD2 HIS A 12 7.094 2.850 -6.809 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.194 6.482 -8.795 1.00 0.00 H new ATOM 171 N THR A 13 1.067 1.694 -6.716 1.00 0.00 N ATOM 172 CA THR A 13 -0.049 1.013 -6.082 1.00 0.00 C ATOM 173 C THR A 13 -0.151 -0.427 -6.587 1.00 0.00 C ATOM 174 O THR A 13 -0.933 -1.218 -6.063 1.00 0.00 O ATOM 175 CB THR A 13 -1.312 1.838 -6.338 1.00 0.00 C ATOM 176 OG1 THR A 13 -2.367 1.020 -5.841 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.625 1.984 -7.828 1.00 0.00 C ATOM 0 H THR A 13 0.802 2.381 -7.422 1.00 0.00 H new ATOM 0 HA THR A 13 0.094 0.936 -5.004 1.00 0.00 H new ATOM 0 HB THR A 13 -1.196 2.826 -5.893 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.003 0.157 -5.552 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.530 2.578 -7.953 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.793 2.481 -8.328 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.775 0.997 -8.267 1.00 0.00 H new ATOM 185 N GLN A 14 0.651 -0.724 -7.599 1.00 0.00 N ATOM 186 CA GLN A 14 0.682 -2.064 -8.161 1.00 0.00 C ATOM 187 C GLN A 14 1.416 -3.018 -7.219 1.00 0.00 C ATOM 188 O GLN A 14 1.436 -4.227 -7.446 1.00 0.00 O ATOM 189 CB GLN A 14 1.325 -2.060 -9.550 1.00 0.00 C ATOM 190 CG GLN A 14 1.204 -3.434 -10.213 1.00 0.00 C ATOM 191 CD GLN A 14 -0.255 -3.893 -10.261 1.00 0.00 C ATOM 192 OE1 GLN A 14 -0.696 -4.728 -9.489 1.00 0.00 O ATOM 193 NE2 GLN A 14 -0.976 -3.303 -11.210 1.00 0.00 N ATOM 0 H GLN A 14 1.284 -0.060 -8.044 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.344 -2.415 -8.272 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.845 -1.307 -10.175 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.376 -1.783 -9.468 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.609 -3.391 -11.224 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.800 -4.161 -9.662 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.544 -2.612 -11.823 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.961 -3.542 -11.325 1.00 0.00 H new ATOM 202 N PHE A 15 2.002 -2.440 -6.181 1.00 0.00 N ATOM 203 CA PHE A 15 2.739 -3.224 -5.205 1.00 0.00 C ATOM 204 C PHE A 15 1.804 -3.777 -4.128 1.00 0.00 C ATOM 205 O PHE A 15 2.252 -4.438 -3.192 1.00 0.00 O ATOM 206 CB PHE A 15 3.754 -2.285 -4.550 1.00 0.00 C ATOM 207 CG PHE A 15 5.014 -2.049 -5.386 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.933 -1.366 -6.560 1.00 0.00 C ATOM 209 CD2 PHE A 15 6.214 -2.521 -4.956 1.00 0.00 C ATOM 210 CE1 PHE A 15 6.102 -1.147 -7.335 1.00 0.00 C ATOM 211 CE2 PHE A 15 7.383 -2.303 -5.731 1.00 0.00 C ATOM 212 CZ PHE A 15 7.302 -1.620 -6.904 1.00 0.00 C ATOM 0 H PHE A 15 1.981 -1.437 -5.995 1.00 0.00 H new ATOM 0 HA PHE A 15 3.224 -4.068 -5.696 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.274 -1.326 -4.357 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.044 -2.697 -3.583 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.980 -0.991 -6.902 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.278 -3.062 -4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.038 -0.605 -8.267 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.336 -2.679 -5.389 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.191 -1.453 -7.494 1.00 0.00 H new ATOM 222 N CYS A 16 0.523 -3.485 -4.295 1.00 0.00 N ATOM 223 CA CYS A 16 -0.471 -3.896 -3.318 1.00 0.00 C ATOM 224 C CYS A 16 -1.662 -4.496 -4.070 1.00 0.00 C ATOM 225 O CYS A 16 -2.356 -3.793 -4.803 1.00 0.00 O ATOM 226 CB CYS A 16 -0.892 -2.735 -2.416 1.00 0.00 C ATOM 227 SG CYS A 16 0.234 -1.294 -2.443 1.00 0.00 S ATOM 0 H CYS A 16 0.150 -2.969 -5.092 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.044 -4.648 -2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.888 -2.406 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.969 -3.099 -1.391 1.00 0.00 H new ATOM 232 N PHE A 17 -1.863 -5.789 -3.860 1.00 0.00 N ATOM 233 CA PHE A 17 -2.942 -6.496 -4.528 1.00 0.00 C ATOM 234 C PHE A 17 -4.202 -6.520 -3.661 1.00 0.00 C ATOM 235 O PHE A 17 -5.306 -6.301 -4.158 1.00 0.00 O ATOM 236 CB PHE A 17 -2.463 -7.932 -4.752 1.00 0.00 C ATOM 237 CG PHE A 17 -3.553 -8.879 -5.259 1.00 0.00 C ATOM 238 CD1 PHE A 17 -3.932 -8.843 -6.565 1.00 0.00 C ATOM 239 CD2 PHE A 17 -4.144 -9.757 -4.403 1.00 0.00 C ATOM 240 CE1 PHE A 17 -4.943 -9.722 -7.035 1.00 0.00 C ATOM 241 CE2 PHE A 17 -5.155 -10.635 -4.873 1.00 0.00 C ATOM 242 CZ PHE A 17 -5.534 -10.600 -6.179 1.00 0.00 C ATOM 0 H PHE A 17 -1.297 -6.365 -3.237 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.189 -5.998 -5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.642 -7.923 -5.469 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.064 -8.322 -3.815 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.464 -8.146 -7.244 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.843 -9.785 -3.366 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.243 -9.694 -8.072 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.624 -11.331 -4.193 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.303 -11.268 -6.536 1.00 0.00 H new ATOM 252 N HIS A 18 -3.995 -6.789 -2.380 1.00 0.00 N ATOM 253 CA HIS A 18 -5.104 -6.874 -1.445 1.00 0.00 C ATOM 254 C HIS A 18 -4.698 -6.248 -0.109 1.00 0.00 C ATOM 255 O HIS A 18 -4.410 -6.958 0.852 1.00 0.00 O ATOM 256 CB HIS A 18 -5.582 -8.321 -1.301 1.00 0.00 C ATOM 257 CG HIS A 18 -6.754 -8.489 -0.364 1.00 0.00 C ATOM 258 ND1 HIS A 18 -6.797 -8.688 0.984 1.00 0.00 N flip ATOM 259 CD2 HIS A 18 -8.069 -8.461 -0.797 1.00 0.00 C flip ATOM 260 CE1 HIS A 18 -8.068 -8.776 1.355 1.00 0.00 C flip ATOM 261 NE2 HIS A 18 -8.859 -8.636 0.253 1.00 0.00 N flip ATOM 0 H HIS A 18 -3.076 -6.951 -1.968 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.953 -6.308 -1.829 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.859 -8.701 -2.284 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.754 -8.933 -0.944 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.395 -8.320 -1.817 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.419 -8.933 2.364 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.879 -8.661 0.239 1.00 0.00 H new ATOM 269 N GLY A 19 -4.690 -4.923 -0.092 1.00 0.00 N ATOM 270 CA GLY A 19 -4.379 -4.192 1.125 1.00 0.00 C ATOM 271 C GLY A 19 -4.580 -2.688 0.928 1.00 0.00 C ATOM 272 O GLY A 19 -4.604 -2.204 -0.203 1.00 0.00 O ATOM 0 H GLY A 19 -4.894 -4.337 -0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.015 -4.544 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.348 -4.389 1.419 1.00 0.00 H new ATOM 276 N THR A 20 -4.719 -1.990 2.045 1.00 0.00 N ATOM 277 CA THR A 20 -4.901 -0.550 2.011 1.00 0.00 C ATOM 278 C THR A 20 -3.771 0.111 1.218 1.00 0.00 C ATOM 279 O THR A 20 -2.646 -0.384 1.206 1.00 0.00 O ATOM 280 CB THR A 20 -5.004 -0.051 3.454 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.295 -1.226 4.206 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.222 0.847 3.677 1.00 0.00 C ATOM 0 H THR A 20 -4.709 -2.396 2.981 1.00 0.00 H new ATOM 0 HA THR A 20 -5.821 -0.280 1.493 1.00 0.00 H new ATOM 0 HB THR A 20 -4.098 0.496 3.716 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.378 -0.995 5.155 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.248 1.173 4.717 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.156 1.718 3.025 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.131 0.290 3.449 1.00 0.00 H new ATOM 290 N CYS A 21 -4.112 1.219 0.577 1.00 0.00 N ATOM 291 CA CYS A 21 -3.159 1.914 -0.274 1.00 0.00 C ATOM 292 C CYS A 21 -3.073 3.369 0.193 1.00 0.00 C ATOM 293 O CYS A 21 -4.089 4.055 0.289 1.00 0.00 O ATOM 294 CB CYS A 21 -3.539 1.810 -1.751 1.00 0.00 C ATOM 295 SG CYS A 21 -2.521 2.829 -2.879 1.00 0.00 S ATOM 0 H CYS A 21 -5.034 1.653 0.629 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.179 1.446 -0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.463 0.767 -2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.583 2.101 -1.864 1.00 0.00 H new ATOM 300 N ARG A 22 -1.849 3.796 0.468 1.00 0.00 N ATOM 301 CA ARG A 22 -1.611 5.168 0.883 1.00 0.00 C ATOM 302 C ARG A 22 -0.291 5.678 0.301 1.00 0.00 C ATOM 303 O ARG A 22 0.766 5.102 0.552 1.00 0.00 O ATOM 304 CB ARG A 22 -1.566 5.282 2.408 1.00 0.00 C ATOM 305 CG ARG A 22 -2.504 4.266 3.063 1.00 0.00 C ATOM 306 CD ARG A 22 -2.427 4.350 4.588 1.00 0.00 C ATOM 307 NE ARG A 22 -3.242 3.276 5.197 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.265 2.999 6.518 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.561 3.752 7.341 1.00 0.00 N ATOM 310 NH2 ARG A 22 -3.998 1.968 6.989 1.00 0.00 N ATOM 0 H ARG A 22 -1.012 3.216 0.412 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.435 5.775 0.509 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.547 5.119 2.758 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.849 6.291 2.709 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.528 4.448 2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.240 3.260 2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.391 4.260 4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.783 5.323 4.925 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.823 2.709 4.580 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.011 4.529 6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.567 3.557 8.342 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.540 1.392 6.345 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.010 1.765 7.989 1.00 0.00 H new ATOM 320 N PHE A 23 -0.396 6.753 -0.465 1.00 0.00 N ATOM 321 CA PHE A 23 0.776 7.348 -1.085 1.00 0.00 C ATOM 322 C PHE A 23 0.976 8.788 -0.607 1.00 0.00 C ATOM 323 O PHE A 23 0.184 9.670 -0.936 1.00 0.00 O ATOM 324 CB PHE A 23 0.531 7.352 -2.594 1.00 0.00 C ATOM 325 CG PHE A 23 1.779 7.657 -3.426 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.094 8.944 -3.733 1.00 0.00 C ATOM 327 CD2 PHE A 23 2.573 6.641 -3.858 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.252 9.226 -4.506 1.00 0.00 C ATOM 329 CE2 PHE A 23 3.731 6.923 -4.630 1.00 0.00 C ATOM 330 CZ PHE A 23 4.046 8.210 -4.937 1.00 0.00 C ATOM 0 H PHE A 23 -1.275 7.228 -0.671 1.00 0.00 H new ATOM 0 HA PHE A 23 1.667 6.779 -0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.138 6.380 -2.891 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.237 8.090 -2.825 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.464 9.751 -3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.323 5.619 -3.614 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.502 10.248 -4.751 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.361 6.116 -4.973 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.927 8.425 -5.523 1.00 0.00 H new ATOM 340 N LEU A 24 2.040 8.982 0.158 1.00 0.00 N ATOM 341 CA LEU A 24 2.382 10.308 0.642 1.00 0.00 C ATOM 342 C LEU A 24 2.820 11.179 -0.537 1.00 0.00 C ATOM 343 O LEU A 24 3.943 11.055 -1.023 1.00 0.00 O ATOM 344 CB LEU A 24 3.424 10.219 1.760 1.00 0.00 C ATOM 345 CG LEU A 24 3.651 11.498 2.568 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.323 12.096 3.034 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.608 11.246 3.734 1.00 0.00 C ATOM 0 H LEU A 24 2.677 8.242 0.455 1.00 0.00 H new ATOM 0 HA LEU A 24 1.510 10.787 1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.124 9.427 2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.375 9.917 1.321 1.00 0.00 H new ATOM 0 HG LEU A 24 4.123 12.234 1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.514 13.004 3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.708 12.336 2.167 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.800 11.375 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.753 12.171 4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.187 10.486 4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.568 10.901 3.349 1.00 0.00 H new ATOM 359 N VAL A 25 1.909 12.041 -0.965 1.00 0.00 N ATOM 360 CA VAL A 25 2.115 12.805 -2.183 1.00 0.00 C ATOM 361 C VAL A 25 3.206 13.852 -1.947 1.00 0.00 C ATOM 362 O VAL A 25 4.236 13.842 -2.617 1.00 0.00 O ATOM 363 CB VAL A 25 0.792 13.415 -2.649 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.015 14.390 -3.807 1.00 0.00 C ATOM 365 CG2 VAL A 25 -0.210 12.325 -3.034 1.00 0.00 C ATOM 0 H VAL A 25 1.026 12.227 -0.489 1.00 0.00 H new ATOM 0 HA VAL A 25 2.458 12.154 -2.987 1.00 0.00 H new ATOM 0 HB VAL A 25 0.371 13.977 -1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.058 14.809 -4.119 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.675 15.194 -3.483 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.470 13.862 -4.645 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.142 12.786 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.201 11.723 -3.844 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.404 11.688 -2.171 1.00 0.00 H new ATOM 375 N GLN A 26 2.941 14.729 -0.990 1.00 0.00 N ATOM 376 CA GLN A 26 3.859 15.816 -0.696 1.00 0.00 C ATOM 377 C GLN A 26 5.281 15.277 -0.521 1.00 0.00 C ATOM 378 O GLN A 26 6.253 15.976 -0.806 1.00 0.00 O ATOM 379 CB GLN A 26 3.411 16.593 0.543 1.00 0.00 C ATOM 380 CG GLN A 26 2.252 17.534 0.211 1.00 0.00 C ATOM 381 CD GLN A 26 1.776 18.278 1.460 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.389 19.227 1.920 1.00 0.00 O ATOM 383 NE2 GLN A 26 0.651 17.797 1.981 1.00 0.00 N ATOM 0 H GLN A 26 2.103 14.709 -0.408 1.00 0.00 H new ATOM 0 HA GLN A 26 3.854 16.507 -1.539 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.106 15.896 1.323 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.249 17.167 0.939 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.567 18.252 -0.546 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.426 16.964 -0.214 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.188 16.999 1.546 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.251 18.226 2.816 1.00 0.00 H new ATOM 392 N GLU A 27 5.358 14.039 -0.054 1.00 0.00 N ATOM 393 CA GLU A 27 6.630 13.341 0.010 1.00 0.00 C ATOM 394 C GLU A 27 6.549 12.020 -0.758 1.00 0.00 C ATOM 395 O GLU A 27 6.692 10.948 -0.173 1.00 0.00 O ATOM 396 CB GLU A 27 7.055 13.107 1.461 1.00 0.00 C ATOM 397 CG GLU A 27 7.083 14.421 2.242 1.00 0.00 C ATOM 398 CD GLU A 27 7.552 14.194 3.681 1.00 0.00 C ATOM 399 OE1 GLU A 27 8.829 14.083 3.826 1.00 0.00 O ATOM 400 OE2 GLU A 27 6.723 14.127 4.600 1.00 0.00 O ATOM 0 H GLU A 27 4.559 13.502 0.284 1.00 0.00 H new ATOM 0 HA GLU A 27 7.390 13.966 -0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.365 12.411 1.938 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.042 12.645 1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.748 15.129 1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.088 14.867 2.246 1.00 0.00 H new ATOM 407 N ASP A 28 6.321 12.141 -2.058 1.00 0.00 N ATOM 408 CA ASP A 28 6.119 10.970 -2.894 1.00 0.00 C ATOM 409 C ASP A 28 6.798 9.762 -2.246 1.00 0.00 C ATOM 410 O ASP A 28 7.997 9.552 -2.421 1.00 0.00 O ATOM 411 CB ASP A 28 6.735 11.170 -4.281 1.00 0.00 C ATOM 412 CG ASP A 28 6.080 12.264 -5.127 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.298 13.470 -4.722 1.00 0.00 O ATOM 414 OD2 ASP A 28 5.396 11.980 -6.122 1.00 0.00 O ATOM 0 H ASP A 28 6.272 13.032 -2.552 1.00 0.00 H new ATOM 0 HA ASP A 28 5.046 10.810 -2.995 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.792 11.408 -4.162 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.680 10.228 -4.826 1.00 0.00 H new ATOM 419 N LYS A 29 6.002 9.001 -1.511 1.00 0.00 N ATOM 420 CA LYS A 29 6.501 7.795 -0.871 1.00 0.00 C ATOM 421 C LYS A 29 5.366 6.775 -0.759 1.00 0.00 C ATOM 422 O LYS A 29 4.390 7.003 -0.045 1.00 0.00 O ATOM 423 CB LYS A 29 7.159 8.132 0.468 1.00 0.00 C ATOM 424 CG LYS A 29 8.602 8.600 0.268 1.00 0.00 C ATOM 425 CD LYS A 29 9.373 8.578 1.589 1.00 0.00 C ATOM 426 CE LYS A 29 10.786 9.136 1.407 1.00 0.00 C ATOM 427 NZ LYS A 29 11.570 8.276 0.492 1.00 0.00 N ATOM 0 H LYS A 29 5.015 9.195 -1.344 1.00 0.00 H new ATOM 0 HA LYS A 29 7.283 7.338 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.587 8.911 0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.144 7.255 1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.099 7.957 -0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.607 9.609 -0.144 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.839 9.166 2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.427 7.557 1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.735 10.149 1.008 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.286 9.199 2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.573 8.546 0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.466 7.281 0.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.222 8.396 -0.481 1.00 0.00 H new ATOM 440 N PRO A 30 5.471 5.637 -1.459 1.00 0.00 N ATOM 441 CA PRO A 30 4.440 4.600 -1.371 1.00 0.00 C ATOM 442 C PRO A 30 4.414 3.925 -0.010 1.00 0.00 C ATOM 443 O PRO A 30 5.456 3.745 0.618 1.00 0.00 O ATOM 444 CB PRO A 30 4.818 3.619 -2.484 1.00 0.00 C ATOM 445 CG PRO A 30 6.304 3.789 -2.618 1.00 0.00 C ATOM 446 CD PRO A 30 6.560 5.248 -2.374 1.00 0.00 C ATOM 0 HA PRO A 30 3.435 5.006 -1.488 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.554 2.595 -2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.303 3.852 -3.416 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.837 3.170 -1.896 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.646 3.490 -3.609 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.540 5.415 -1.927 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.531 5.822 -3.300 1.00 0.00 H new ATOM 454 N ALA A 31 3.211 3.565 0.413 1.00 0.00 N ATOM 455 CA ALA A 31 3.036 2.901 1.694 1.00 0.00 C ATOM 456 C ALA A 31 1.674 2.206 1.722 1.00 0.00 C ATOM 457 O ALA A 31 0.636 2.865 1.680 1.00 0.00 O ATOM 458 CB ALA A 31 3.194 3.921 2.824 1.00 0.00 C ATOM 0 H ALA A 31 2.348 3.720 -0.108 1.00 0.00 H new ATOM 0 HA ALA A 31 3.799 2.136 1.837 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.063 3.423 3.785 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.189 4.364 2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.443 4.704 2.715 1.00 0.00 H new ATOM 464 N CYS A 32 1.721 0.884 1.793 1.00 0.00 N ATOM 465 CA CYS A 32 0.505 0.090 1.785 1.00 0.00 C ATOM 466 C CYS A 32 0.415 -0.667 3.112 1.00 0.00 C ATOM 467 O CYS A 32 1.436 -0.967 3.729 1.00 0.00 O ATOM 468 CB CYS A 32 0.455 -0.857 0.584 1.00 0.00 C ATOM 469 SG CYS A 32 -0.126 -0.090 -0.973 1.00 0.00 S ATOM 0 H CYS A 32 2.583 0.343 1.856 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.359 0.747 1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.451 -1.267 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.199 -1.695 0.826 1.00 0.00 H new ATOM 474 N VAL A 33 -0.815 -0.953 3.511 1.00 0.00 N ATOM 475 CA VAL A 33 -1.049 -1.700 4.736 1.00 0.00 C ATOM 476 C VAL A 33 -1.925 -2.916 4.427 1.00 0.00 C ATOM 477 O VAL A 33 -2.886 -2.816 3.666 1.00 0.00 O ATOM 478 CB VAL A 33 -1.653 -0.782 5.801 1.00 0.00 C ATOM 479 CG1 VAL A 33 -1.828 -1.523 7.128 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.807 0.478 5.984 1.00 0.00 C ATOM 0 H VAL A 33 -1.660 -0.681 3.009 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.109 -2.072 5.143 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.640 -0.474 5.456 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.259 -0.848 7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.492 -2.375 6.984 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.858 -1.874 7.479 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.259 1.112 6.746 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.200 0.198 6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.757 1.023 5.041 1.00 0.00 H new ATOM 490 N CYS A 34 -1.561 -4.036 5.034 1.00 0.00 N ATOM 491 CA CYS A 34 -2.269 -5.282 4.792 1.00 0.00 C ATOM 492 C CYS A 34 -3.632 -5.202 5.482 1.00 0.00 C ATOM 493 O CYS A 34 -3.804 -4.450 6.440 1.00 0.00 O ATOM 494 CB CYS A 34 -1.461 -6.492 5.263 1.00 0.00 C ATOM 495 SG CYS A 34 -1.642 -7.987 4.225 1.00 0.00 S ATOM 0 H CYS A 34 -0.785 -4.107 5.693 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.413 -5.419 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.407 -6.216 5.297 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.760 -6.736 6.282 1.00 0.00 H new ATOM 500 N HIS A 35 -4.567 -5.987 4.967 1.00 0.00 N ATOM 501 CA HIS A 35 -5.927 -5.967 5.479 1.00 0.00 C ATOM 502 C HIS A 35 -6.051 -6.955 6.641 1.00 0.00 C ATOM 503 O HIS A 35 -5.899 -6.577 7.801 1.00 0.00 O ATOM 504 CB HIS A 35 -6.934 -6.238 4.360 1.00 0.00 C ATOM 505 CG HIS A 35 -7.409 -4.995 3.647 1.00 0.00 C ATOM 506 ND1 HIS A 35 -6.753 -3.779 3.741 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.480 -4.791 2.829 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.410 -2.892 3.009 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.481 -3.521 2.444 1.00 0.00 N ATOM 0 H HIS A 35 -4.410 -6.641 4.200 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.160 -4.974 5.864 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.481 -6.911 3.632 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.797 -6.756 4.779 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.206 -5.538 2.542 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.145 -1.853 2.882 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.168 -3.087 1.828 1.00 0.00 H new ATOM 517 N SER A 36 -6.327 -8.202 6.287 1.00 0.00 N ATOM 518 CA SER A 36 -6.499 -9.242 7.288 1.00 0.00 C ATOM 519 C SER A 36 -6.671 -10.601 6.606 1.00 0.00 C ATOM 520 O SER A 36 -7.081 -10.671 5.449 1.00 0.00 O ATOM 521 CB SER A 36 -7.699 -8.946 8.189 1.00 0.00 C ATOM 522 OG SER A 36 -7.970 -10.017 9.087 1.00 0.00 O ATOM 0 H SER A 36 -6.436 -8.515 5.322 1.00 0.00 H new ATOM 0 HA SER A 36 -5.606 -9.266 7.913 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.509 -8.036 8.758 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.578 -8.759 7.572 1.00 0.00 H new ATOM 0 HG SER A 36 -8.742 -9.788 9.646 1.00 0.00 H new ATOM 528 N GLY A 37 -6.346 -11.646 7.352 1.00 0.00 N ATOM 529 CA GLY A 37 -6.495 -13.000 6.847 1.00 0.00 C ATOM 530 C GLY A 37 -5.651 -13.213 5.588 1.00 0.00 C ATOM 531 O GLY A 37 -6.062 -13.926 4.675 1.00 0.00 O ATOM 0 H GLY A 37 -5.980 -11.583 8.302 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.195 -13.713 7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.544 -13.195 6.623 1.00 0.00 H new ATOM 535 N TYR A 38 -4.487 -12.582 5.582 1.00 0.00 N ATOM 536 CA TYR A 38 -3.584 -12.687 4.449 1.00 0.00 C ATOM 537 C TYR A 38 -2.138 -12.863 4.914 1.00 0.00 C ATOM 538 O TYR A 38 -1.862 -12.856 6.112 1.00 0.00 O ATOM 539 CB TYR A 38 -3.705 -11.365 3.688 1.00 0.00 C ATOM 540 CG TYR A 38 -4.414 -11.485 2.338 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.770 -11.739 2.291 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.698 -11.341 1.168 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.437 -11.853 1.020 1.00 0.00 C ATOM 544 CE2 TYR A 38 -4.365 -11.455 -0.104 1.00 0.00 C ATOM 545 CZ TYR A 38 -5.702 -11.705 -0.114 1.00 0.00 C ATOM 546 OH TYR A 38 -6.332 -11.813 -1.315 1.00 0.00 O ATOM 0 H TYR A 38 -4.148 -11.995 6.344 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.841 -13.549 3.833 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.245 -10.649 4.308 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.707 -10.958 3.527 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.330 -11.852 3.207 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.637 -11.143 1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.497 -12.052 0.969 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.816 -11.345 -1.028 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.683 -11.684 -2.038 1.00 0.00 H new ATOM 556 N VAL A 39 -1.251 -13.018 3.941 1.00 0.00 N ATOM 557 CA VAL A 39 0.161 -13.194 4.236 1.00 0.00 C ATOM 558 C VAL A 39 0.992 -12.428 3.206 1.00 0.00 C ATOM 559 O VAL A 39 0.446 -11.850 2.268 1.00 0.00 O ATOM 560 CB VAL A 39 0.501 -14.686 4.289 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.201 -15.042 5.602 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.751 -15.542 4.087 1.00 0.00 C ATOM 0 H VAL A 39 -1.483 -13.025 2.948 1.00 0.00 H new ATOM 0 HA VAL A 39 0.401 -12.784 5.217 1.00 0.00 H new ATOM 0 HB VAL A 39 1.190 -14.901 3.472 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.432 -16.107 5.614 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.125 -14.470 5.689 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.546 -14.803 6.440 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.481 -16.597 4.129 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.474 -15.321 4.872 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.191 -15.319 3.115 1.00 0.00 H new ATOM 572 N GLY A 40 2.300 -12.449 3.416 1.00 0.00 N ATOM 573 CA GLY A 40 3.212 -11.754 2.523 1.00 0.00 C ATOM 574 C GLY A 40 3.274 -10.261 2.856 1.00 0.00 C ATOM 575 O GLY A 40 2.501 -9.774 3.679 1.00 0.00 O ATOM 0 H GLY A 40 2.750 -12.936 4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.208 -12.190 2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.888 -11.887 1.491 1.00 0.00 H new ATOM 579 N ALA A 41 4.200 -9.579 2.198 1.00 0.00 N ATOM 580 CA ALA A 41 4.383 -8.156 2.427 1.00 0.00 C ATOM 581 C ALA A 41 3.422 -7.371 1.530 1.00 0.00 C ATOM 582 O ALA A 41 2.839 -6.378 1.960 1.00 0.00 O ATOM 583 CB ALA A 41 5.846 -7.783 2.180 1.00 0.00 C ATOM 0 H ALA A 41 4.831 -9.985 1.507 1.00 0.00 H new ATOM 0 HA ALA A 41 4.151 -7.901 3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.983 -6.715 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.485 -8.345 2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.114 -8.022 1.151 1.00 0.00 H new ATOM 589 N ARG A 42 3.290 -7.848 0.302 1.00 0.00 N ATOM 590 CA ARG A 42 2.432 -7.187 -0.668 1.00 0.00 C ATOM 591 C ARG A 42 0.977 -7.615 -0.468 1.00 0.00 C ATOM 592 O ARG A 42 0.060 -6.956 -0.955 1.00 0.00 O ATOM 593 CB ARG A 42 2.861 -7.518 -2.099 1.00 0.00 C ATOM 594 CG ARG A 42 4.245 -6.940 -2.403 1.00 0.00 C ATOM 595 CD ARG A 42 4.720 -7.359 -3.796 1.00 0.00 C ATOM 596 NE ARG A 42 3.802 -6.823 -4.826 1.00 0.00 N ATOM 597 CZ ARG A 42 3.796 -7.220 -6.116 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.690 -8.105 -6.516 1.00 0.00 N ATOM 599 NH2 ARG A 42 2.891 -6.721 -6.984 1.00 0.00 N ATOM 0 H ARG A 42 3.762 -8.683 -0.044 1.00 0.00 H new ATOM 0 HA ARG A 42 2.523 -6.112 -0.513 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.876 -8.599 -2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.132 -7.116 -2.803 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.211 -5.852 -2.338 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.959 -7.282 -1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.731 -6.991 -3.971 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.761 -8.446 -3.864 1.00 0.00 H new ATOM 0 HE ARG A 42 3.131 -6.108 -4.543 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.371 -8.477 -5.854 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.700 -8.416 -7.487 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.203 -6.037 -6.667 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.895 -7.027 -7.957 1.00 0.00 H new ATOM 609 N CYS A 43 0.811 -8.716 0.249 1.00 0.00 N ATOM 610 CA CYS A 43 -0.518 -9.225 0.544 1.00 0.00 C ATOM 611 C CYS A 43 -1.135 -9.740 -0.758 1.00 0.00 C ATOM 612 O CYS A 43 -2.264 -9.388 -1.096 1.00 0.00 O ATOM 613 CB CYS A 43 -1.395 -8.163 1.210 1.00 0.00 C ATOM 614 SG CYS A 43 -0.597 -7.263 2.589 1.00 0.00 S ATOM 0 H CYS A 43 1.575 -9.271 0.635 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.446 -10.044 1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.704 -7.441 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.301 -8.641 1.583 1.00 0.00 H new ATOM 619 N GLU A 44 -0.366 -10.566 -1.454 1.00 0.00 N ATOM 620 CA GLU A 44 -0.835 -11.155 -2.696 1.00 0.00 C ATOM 621 C GLU A 44 -1.471 -12.520 -2.430 1.00 0.00 C ATOM 622 O GLU A 44 -2.348 -12.957 -3.174 1.00 0.00 O ATOM 623 CB GLU A 44 0.305 -11.271 -3.711 1.00 0.00 C ATOM 624 CG GLU A 44 0.720 -9.892 -4.229 1.00 0.00 C ATOM 625 CD GLU A 44 1.961 -9.991 -5.118 1.00 0.00 C ATOM 626 OE1 GLU A 44 3.038 -10.355 -4.510 1.00 0.00 O ATOM 627 OE2 GLU A 44 1.880 -9.729 -6.327 1.00 0.00 O ATOM 0 H GLU A 44 0.578 -10.840 -1.181 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.594 -10.499 -3.122 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.161 -11.762 -3.248 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.009 -11.898 -4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.101 -9.449 -4.793 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.923 -9.229 -3.388 1.00 0.00 H new ATOM 634 N HIS A 45 -1.006 -13.156 -1.365 1.00 0.00 N ATOM 635 CA HIS A 45 -1.481 -14.487 -1.022 1.00 0.00 C ATOM 636 C HIS A 45 -2.411 -14.403 0.189 1.00 0.00 C ATOM 637 O HIS A 45 -2.219 -13.564 1.068 1.00 0.00 O ATOM 638 CB HIS A 45 -0.306 -15.443 -0.802 1.00 0.00 C ATOM 639 CG HIS A 45 -0.464 -16.778 -1.489 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.278 -17.142 -2.599 1.00 0.00 N ATOM 641 CD2 HIS A 45 -1.285 -17.831 -1.211 1.00 0.00 C ATOM 642 CE1 HIS A 45 -0.089 -18.361 -2.964 1.00 0.00 C ATOM 643 NE2 HIS A 45 -1.058 -18.787 -2.104 1.00 0.00 N ATOM 0 H HIS A 45 -0.306 -12.775 -0.728 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.057 -14.897 -1.852 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.608 -14.968 -1.159 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.181 -15.609 0.268 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.999 -17.879 -0.402 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.310 -18.920 -3.797 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.530 -19.690 -2.141 1.00 0.00 H new ATOM 651 N ALA A 46 -3.401 -15.285 0.198 1.00 0.00 N ATOM 652 CA ALA A 46 -4.383 -15.297 1.269 1.00 0.00 C ATOM 653 C ALA A 46 -4.248 -16.597 2.064 1.00 0.00 C ATOM 654 O ALA A 46 -4.696 -17.653 1.617 1.00 0.00 O ATOM 655 CB ALA A 46 -5.783 -15.118 0.679 1.00 0.00 C ATOM 0 H ALA A 46 -3.544 -15.996 -0.519 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.210 -14.470 1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.520 -15.127 1.482 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.836 -14.167 0.149 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.992 -15.932 -0.015 1.00 0.00 H new ATOM 661 N ASP A 47 -3.628 -16.480 3.228 1.00 0.00 N ATOM 662 CA ASP A 47 -3.402 -17.637 4.077 1.00 0.00 C ATOM 663 C ASP A 47 -2.791 -18.764 3.243 1.00 0.00 C ATOM 664 O ASP A 47 -2.590 -18.611 2.039 1.00 0.00 O ATOM 665 CB ASP A 47 -4.717 -18.149 4.672 1.00 0.00 C ATOM 666 CG ASP A 47 -5.685 -18.767 3.661 1.00 0.00 C ATOM 667 OD1 ASP A 47 -5.400 -19.971 3.300 1.00 0.00 O ATOM 668 OD2 ASP A 47 -6.663 -18.130 3.241 1.00 0.00 O ATOM 0 H ASP A 47 -3.274 -15.600 3.604 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.733 -17.338 4.884 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.488 -18.893 5.435 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.218 -17.321 5.174 1.00 0.00 H new ATOM 673 N LEU A 48 -2.511 -19.871 3.917 1.00 0.00 N ATOM 674 CA LEU A 48 -1.921 -21.021 3.253 1.00 0.00 C ATOM 675 C LEU A 48 -0.560 -20.630 2.676 1.00 0.00 C ATOM 676 O LEU A 48 -0.092 -21.237 1.714 1.00 0.00 O ATOM 677 CB LEU A 48 -2.888 -21.594 2.215 1.00 0.00 C ATOM 678 CG LEU A 48 -2.630 -23.040 1.784 1.00 0.00 C ATOM 679 CD1 LEU A 48 -3.178 -24.025 2.817 1.00 0.00 C ATOM 680 CD2 LEU A 48 -3.193 -23.303 0.386 1.00 0.00 C ATOM 0 H LEU A 48 -2.682 -19.995 4.915 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.744 -21.824 3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.900 -21.530 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.856 -20.960 1.329 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.552 -23.195 1.732 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.982 -25.045 2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.691 -23.854 3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.253 -23.879 2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.997 -24.337 0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.268 -23.125 0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.716 -22.634 -0.330 1.00 0.00 H new ATOM 692 N LEU A 49 0.037 -19.618 3.288 1.00 0.00 N ATOM 693 CA LEU A 49 1.340 -19.143 2.852 1.00 0.00 C ATOM 694 C LEU A 49 2.121 -18.628 4.061 1.00 0.00 C ATOM 695 O LEU A 49 2.664 -17.524 4.029 1.00 0.00 O ATOM 696 CB LEU A 49 1.187 -18.111 1.732 1.00 0.00 C ATOM 697 CG LEU A 49 2.244 -18.160 0.627 1.00 0.00 C ATOM 698 CD1 LEU A 49 3.650 -17.989 1.204 1.00 0.00 C ATOM 699 CD2 LEU A 49 2.114 -19.441 -0.199 1.00 0.00 C ATOM 0 H LEU A 49 -0.357 -19.114 4.082 1.00 0.00 H new ATOM 0 HA LEU A 49 1.920 -19.960 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.206 -18.242 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.201 -17.116 2.177 1.00 0.00 H new ATOM 0 HG LEU A 49 2.071 -17.322 -0.049 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.382 -18.028 0.397 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.720 -17.027 1.712 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.851 -18.790 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 49 2.877 -19.451 -0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.246 -20.307 0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 49 1.126 -19.479 -0.658 1.00 0.00 H new ATOM 711 N ALA A 50 2.152 -19.450 5.100 1.00 0.00 N ATOM 712 CA ALA A 50 2.859 -19.090 6.318 1.00 0.00 C ATOM 713 C ALA A 50 4.364 -19.095 6.049 1.00 0.00 C ATOM 714 O ALA A 50 5.079 -18.192 6.483 1.00 0.00 O ATOM 715 CB ALA A 50 2.463 -20.053 7.440 1.00 0.00 C ATOM 0 H ALA A 50 1.699 -20.364 5.124 1.00 0.00 H new ATOM 0 HA ALA A 50 2.586 -18.085 6.639 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.993 -19.784 8.354 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.388 -19.990 7.611 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.726 -21.072 7.155 1.00 0.00 H new TER 721 ALA A 50