USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 259 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 14 ASN : amide:sc= -2.23! C(o=-2.4!,f=-7.1!) USER MOD Set 1.2: A 20 GLN : amide:sc= -0.133 K(o=-2.4,f=-7.1) USER MOD Single : A 4 SER OG : rot -1:sc= 0.787 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.012 USER MOD Single : A 17 LYS NZ :NH3+ -133:sc= 1.22 (180deg=-0.605) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.124 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.428 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 35 TYR OH : rot 71:sc= 0.871 USER MOD Single : A 36 THR OG1 : rot -91:sc= 0.112 USER MOD Single : A 40 LYS NZ :NH3+ -175:sc= 0.446 (180deg=0.424) USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 -5.570 -6.286 -5.601 1.00 0.00 N ATOM 48 CA SER A 4 -4.211 -6.047 -6.042 1.00 0.00 C ATOM 49 C SER A 4 -3.889 -4.558 -6.115 1.00 0.00 C ATOM 50 O SER A 4 -4.724 -3.738 -6.509 1.00 0.00 O ATOM 51 CB SER A 4 -4.014 -6.692 -7.411 1.00 0.00 C ATOM 52 OG SER A 4 -5.215 -7.311 -7.851 1.00 0.00 O ATOM 0 HA SER A 4 -3.531 -6.489 -5.314 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.702 -5.937 -8.133 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.215 -7.432 -7.359 1.00 0.00 H new ATOM 0 HG SER A 4 -5.911 -7.196 -7.170 1.00 0.00 H new ATOM 58 N CYS A 5 -2.670 -4.229 -5.730 1.00 0.00 N ATOM 59 CA CYS A 5 -2.165 -2.874 -5.816 1.00 0.00 C ATOM 60 C CYS A 5 -1.444 -2.679 -7.141 1.00 0.00 C ATOM 61 O CYS A 5 -0.778 -3.590 -7.631 1.00 0.00 O ATOM 62 CB CYS A 5 -1.206 -2.596 -4.659 1.00 0.00 C ATOM 63 SG CYS A 5 -0.955 -0.826 -4.300 1.00 0.00 S ATOM 0 H CYS A 5 -2.001 -4.897 -5.348 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.002 -2.179 -5.755 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.585 -3.086 -3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.241 -3.049 -4.886 1.00 0.00 H new ATOM 68 N LYS A 6 -1.590 -1.502 -7.731 1.00 0.00 N ATOM 69 CA LYS A 6 -0.910 -1.198 -8.981 1.00 0.00 C ATOM 70 C LYS A 6 0.035 -0.016 -8.796 1.00 0.00 C ATOM 71 O LYS A 6 1.242 -0.191 -8.639 1.00 0.00 O ATOM 72 CB LYS A 6 -1.922 -0.899 -10.095 1.00 0.00 C ATOM 73 CG LYS A 6 -3.177 -1.759 -10.037 1.00 0.00 C ATOM 74 CD LYS A 6 -4.065 -1.546 -11.256 1.00 0.00 C ATOM 75 CE LYS A 6 -4.498 -0.094 -11.391 1.00 0.00 C ATOM 76 NZ LYS A 6 -5.783 0.176 -10.694 1.00 0.00 N ATOM 0 H LYS A 6 -2.170 -0.746 -7.367 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.328 -2.072 -9.273 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.210 0.151 -10.038 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.438 -1.045 -11.061 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.895 -2.810 -9.972 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.738 -1.523 -9.133 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.528 -1.851 -12.155 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.946 -2.183 -11.180 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.722 0.554 -10.983 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.600 0.156 -12.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.039 1.177 -10.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.530 -0.423 -11.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.680 -0.037 -9.681 1.00 0.00 H new ATOM 90 N GLY A 7 -0.521 1.185 -8.776 1.00 0.00 N ATOM 91 CA GLY A 7 0.298 2.371 -8.672 1.00 0.00 C ATOM 92 C GLY A 7 -0.355 3.432 -7.824 1.00 0.00 C ATOM 93 O GLY A 7 -0.153 4.622 -8.039 1.00 0.00 O ATOM 0 H GLY A 7 -1.525 1.359 -8.830 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.265 2.108 -8.243 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.489 2.769 -9.669 1.00 0.00 H new ATOM 97 N ARG A 8 -1.127 3.002 -6.837 1.00 0.00 N ATOM 98 CA ARG A 8 -1.845 3.934 -5.980 1.00 0.00 C ATOM 99 C ARG A 8 -0.943 4.473 -4.874 1.00 0.00 C ATOM 100 O ARG A 8 -1.401 5.162 -3.968 1.00 0.00 O ATOM 101 CB ARG A 8 -3.094 3.279 -5.388 1.00 0.00 C ATOM 102 CG ARG A 8 -2.819 2.255 -4.300 1.00 0.00 C ATOM 103 CD ARG A 8 -4.094 1.543 -3.889 1.00 0.00 C ATOM 104 NE ARG A 8 -5.271 2.380 -4.115 1.00 0.00 N ATOM 105 CZ ARG A 8 -6.340 1.992 -4.800 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.452 0.736 -5.219 1.00 0.00 N ATOM 107 NH2 ARG A 8 -7.308 2.862 -5.044 1.00 0.00 N ATOM 0 H ARG A 8 -1.272 2.018 -6.610 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.160 4.776 -6.596 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.738 4.058 -4.980 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.649 2.795 -6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.090 1.527 -4.657 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.379 2.749 -3.434 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.192 0.615 -4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.037 1.271 -2.835 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.271 3.321 -3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.714 0.063 -5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.276 0.445 -5.745 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.229 3.821 -4.706 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.133 2.573 -5.570 1.00 0.00 H new ATOM 121 N CYS A 9 0.346 4.175 -4.969 1.00 0.00 N ATOM 122 CA CYS A 9 1.320 4.694 -4.017 1.00 0.00 C ATOM 123 C CYS A 9 1.580 6.164 -4.305 1.00 0.00 C ATOM 124 O CYS A 9 2.111 6.896 -3.473 1.00 0.00 O ATOM 125 CB CYS A 9 2.635 3.914 -4.106 1.00 0.00 C ATOM 126 SG CYS A 9 2.624 2.310 -3.250 1.00 0.00 S ATOM 0 H CYS A 9 0.742 3.577 -5.695 1.00 0.00 H new ATOM 0 HA CYS A 9 0.916 4.581 -3.011 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.873 3.749 -5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.435 4.527 -3.690 1.00 0.00 H new ATOM 131 N THR A 10 1.190 6.590 -5.497 1.00 0.00 N ATOM 132 CA THR A 10 1.427 7.949 -5.932 1.00 0.00 C ATOM 133 C THR A 10 0.124 8.742 -6.008 1.00 0.00 C ATOM 134 O THR A 10 0.092 9.850 -6.545 1.00 0.00 O ATOM 135 CB THR A 10 2.132 7.957 -7.298 1.00 0.00 C ATOM 136 OG1 THR A 10 1.703 6.824 -8.070 1.00 0.00 O ATOM 137 CG2 THR A 10 3.639 7.906 -7.120 1.00 0.00 C ATOM 0 H THR A 10 0.706 6.007 -6.180 1.00 0.00 H new ATOM 0 HA THR A 10 2.072 8.428 -5.196 1.00 0.00 H new ATOM 0 HB THR A 10 1.870 8.878 -7.819 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.153 6.832 -8.941 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.121 7.912 -8.097 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.967 8.774 -6.548 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.912 6.995 -6.587 1.00 0.00 H new ATOM 145 N GLU A 11 -0.951 8.170 -5.470 1.00 0.00 N ATOM 146 CA GLU A 11 -2.230 8.869 -5.393 1.00 0.00 C ATOM 147 C GLU A 11 -2.539 9.204 -3.936 1.00 0.00 C ATOM 148 O GLU A 11 -3.650 9.613 -3.586 1.00 0.00 O ATOM 149 CB GLU A 11 -3.356 8.030 -6.031 1.00 0.00 C ATOM 150 CG GLU A 11 -3.893 6.902 -5.154 1.00 0.00 C ATOM 151 CD GLU A 11 -5.201 6.323 -5.672 1.00 0.00 C ATOM 152 OE1 GLU A 11 -5.163 5.508 -6.621 1.00 0.00 O ATOM 153 OE2 GLU A 11 -6.277 6.674 -5.132 1.00 0.00 O ATOM 0 H GLU A 11 -0.961 7.227 -5.082 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.165 9.799 -5.958 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.181 8.693 -6.290 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.987 7.602 -6.963 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.148 6.108 -5.095 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.042 7.275 -4.141 1.00 0.00 H new ATOM 160 N GLY A 12 -1.523 9.037 -3.097 1.00 0.00 N ATOM 161 CA GLY A 12 -1.673 9.262 -1.678 1.00 0.00 C ATOM 162 C GLY A 12 -2.237 8.042 -0.988 1.00 0.00 C ATOM 163 O GLY A 12 -2.798 7.164 -1.645 1.00 0.00 O ATOM 0 H GLY A 12 -0.588 8.746 -3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.706 9.515 -1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.331 10.115 -1.510 1.00 0.00 H new ATOM 167 N PHE A 13 -2.080 7.956 0.324 1.00 0.00 N ATOM 168 CA PHE A 13 -2.677 6.854 1.053 1.00 0.00 C ATOM 169 C PHE A 13 -4.175 7.067 1.144 1.00 0.00 C ATOM 170 O PHE A 13 -4.652 7.934 1.877 1.00 0.00 O ATOM 171 CB PHE A 13 -2.088 6.698 2.461 1.00 0.00 C ATOM 172 CG PHE A 13 -2.552 5.440 3.151 1.00 0.00 C ATOM 173 CD1 PHE A 13 -3.753 5.415 3.844 1.00 0.00 C ATOM 174 CD2 PHE A 13 -1.797 4.278 3.093 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.192 4.261 4.460 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.227 3.121 3.712 1.00 0.00 C ATOM 177 CZ PHE A 13 -3.428 3.112 4.396 1.00 0.00 C ATOM 0 H PHE A 13 -1.556 8.621 0.893 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.456 5.937 0.508 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.000 6.692 2.396 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.366 7.562 3.064 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.353 6.311 3.902 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.860 4.278 2.556 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.132 4.256 4.992 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.626 2.225 3.662 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.768 2.208 4.880 1.00 0.00 H new ATOM 187 N ASN A 14 -4.908 6.281 0.387 1.00 0.00 N ATOM 188 CA ASN A 14 -6.349 6.357 0.406 1.00 0.00 C ATOM 189 C ASN A 14 -6.899 5.530 1.558 1.00 0.00 C ATOM 190 O ASN A 14 -6.799 4.311 1.561 1.00 0.00 O ATOM 191 CB ASN A 14 -6.938 5.886 -0.928 1.00 0.00 C ATOM 192 CG ASN A 14 -6.205 4.708 -1.567 1.00 0.00 C ATOM 193 OD1 ASN A 14 -5.611 4.837 -2.635 1.00 0.00 O ATOM 194 ND2 ASN A 14 -6.258 3.545 -0.938 1.00 0.00 N ATOM 0 H ASN A 14 -4.528 5.581 -0.250 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.640 7.397 0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.980 5.607 -0.772 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.934 6.722 -1.627 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.799 2.727 -1.339 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.758 3.466 -0.053 1.00 0.00 H new ATOM 201 N VAL A 15 -7.473 6.196 2.543 1.00 0.00 N ATOM 202 CA VAL A 15 -7.988 5.509 3.720 1.00 0.00 C ATOM 203 C VAL A 15 -9.449 5.123 3.518 1.00 0.00 C ATOM 204 O VAL A 15 -10.098 4.595 4.424 1.00 0.00 O ATOM 205 CB VAL A 15 -7.850 6.364 5.003 1.00 0.00 C ATOM 206 CG1 VAL A 15 -7.511 5.485 6.198 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.795 7.450 4.832 1.00 0.00 C ATOM 0 H VAL A 15 -7.596 7.209 2.555 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.386 4.610 3.850 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.809 6.849 5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.418 6.104 7.090 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.303 4.751 6.346 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.568 4.969 6.015 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.721 8.034 5.750 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.831 6.990 4.616 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.077 8.105 4.007 1.00 0.00 H new ATOM 217 N ASP A 16 -9.967 5.397 2.327 1.00 0.00 N ATOM 218 CA ASP A 16 -11.338 5.037 1.992 1.00 0.00 C ATOM 219 C ASP A 16 -11.425 4.492 0.570 1.00 0.00 C ATOM 220 O ASP A 16 -12.197 4.979 -0.253 1.00 0.00 O ATOM 221 CB ASP A 16 -12.282 6.231 2.158 1.00 0.00 C ATOM 222 CG ASP A 16 -13.740 5.806 2.172 1.00 0.00 C ATOM 223 OD1 ASP A 16 -14.020 4.642 2.539 1.00 0.00 O ATOM 224 OD2 ASP A 16 -14.611 6.625 1.805 1.00 0.00 O ATOM 0 H ASP A 16 -9.458 5.867 1.578 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.650 4.256 2.685 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.047 6.752 3.086 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -12.118 6.938 1.345 1.00 0.00 H new ATOM 229 N LYS A 17 -10.608 3.493 0.285 1.00 0.00 N ATOM 230 CA LYS A 17 -10.700 2.772 -0.980 1.00 0.00 C ATOM 231 C LYS A 17 -10.748 1.273 -0.717 1.00 0.00 C ATOM 232 O LYS A 17 -10.862 0.842 0.431 1.00 0.00 O ATOM 233 CB LYS A 17 -9.521 3.097 -1.902 1.00 0.00 C ATOM 234 CG LYS A 17 -9.466 4.545 -2.362 1.00 0.00 C ATOM 235 CD LYS A 17 -10.399 4.818 -3.530 1.00 0.00 C ATOM 236 CE LYS A 17 -9.632 5.293 -4.756 1.00 0.00 C ATOM 237 NZ LYS A 17 -8.896 6.567 -4.510 1.00 0.00 N ATOM 0 H LYS A 17 -9.873 3.160 0.909 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.615 3.090 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.593 2.857 -1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.572 2.451 -2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.729 5.198 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.445 4.793 -2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.953 3.912 -3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.132 5.572 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.925 4.521 -5.060 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.327 5.432 -5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.070 7.226 -5.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.227 6.993 -3.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.877 6.372 -4.442 1.00 0.00 H new ATOM 251 N LYS A 18 -10.652 0.488 -1.785 1.00 0.00 N ATOM 252 CA LYS A 18 -10.681 -0.965 -1.680 1.00 0.00 C ATOM 253 C LYS A 18 -9.409 -1.472 -1.005 1.00 0.00 C ATOM 254 O LYS A 18 -9.461 -2.133 0.029 1.00 0.00 O ATOM 255 CB LYS A 18 -10.828 -1.596 -3.068 1.00 0.00 C ATOM 256 CG LYS A 18 -12.055 -1.117 -3.836 1.00 0.00 C ATOM 257 CD LYS A 18 -11.720 0.026 -4.790 1.00 0.00 C ATOM 258 CE LYS A 18 -12.678 1.199 -4.622 1.00 0.00 C ATOM 259 NZ LYS A 18 -14.054 0.877 -5.089 1.00 0.00 N ATOM 0 H LYS A 18 -10.553 0.837 -2.738 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.539 -1.252 -1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.936 -1.375 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.878 -2.680 -2.961 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.477 -1.949 -4.400 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.819 -0.789 -3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.699 0.362 -4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.762 -0.334 -5.818 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.712 1.490 -3.572 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.300 2.057 -5.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.669 1.705 -4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.028 0.625 -6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.428 0.076 -4.541 1.00 0.00 H new ATOM 273 N CYS A 19 -8.270 -1.154 -1.598 1.00 0.00 N ATOM 274 CA CYS A 19 -6.985 -1.491 -1.009 1.00 0.00 C ATOM 275 C CYS A 19 -6.086 -0.260 -1.038 1.00 0.00 C ATOM 276 O CYS A 19 -6.274 0.625 -1.875 1.00 0.00 O ATOM 277 CB CYS A 19 -6.349 -2.678 -1.748 1.00 0.00 C ATOM 278 SG CYS A 19 -5.094 -2.230 -2.988 1.00 0.00 S ATOM 0 H CYS A 19 -8.209 -0.662 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.122 -1.796 0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.892 -3.341 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.139 -3.245 -2.241 1.00 0.00 H new ATOM 283 N GLN A 20 -5.134 -0.178 -0.114 1.00 0.00 N ATOM 284 CA GLN A 20 -4.343 1.039 0.045 1.00 0.00 C ATOM 285 C GLN A 20 -2.847 0.752 -0.009 1.00 0.00 C ATOM 286 O GLN A 20 -2.385 -0.263 0.512 1.00 0.00 O ATOM 287 CB GLN A 20 -4.681 1.743 1.372 1.00 0.00 C ATOM 288 CG GLN A 20 -5.637 0.982 2.289 1.00 0.00 C ATOM 289 CD GLN A 20 -7.097 1.051 1.861 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.464 1.776 0.935 1.00 0.00 O ATOM 291 NE2 GLN A 20 -7.936 0.280 2.528 1.00 0.00 N ATOM 0 H GLN A 20 -4.892 -0.931 0.530 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.599 1.694 -0.788 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.753 1.927 1.914 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.117 2.716 1.147 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.330 -0.063 2.329 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.547 1.379 3.300 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.594 -0.307 3.289 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.926 0.271 2.282 1.00 0.00 H new ATOM 300 N CYS A 21 -2.090 1.648 -0.638 1.00 0.00 N ATOM 301 CA CYS A 21 -0.638 1.533 -0.649 1.00 0.00 C ATOM 302 C CYS A 21 0.019 2.896 -0.464 1.00 0.00 C ATOM 303 O CYS A 21 -0.186 3.808 -1.261 1.00 0.00 O ATOM 304 CB CYS A 21 -0.153 0.940 -1.974 1.00 0.00 C ATOM 305 SG CYS A 21 -0.671 -0.777 -2.290 1.00 0.00 S ATOM 0 H CYS A 21 -2.457 2.455 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.359 0.877 0.176 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.515 1.568 -2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.936 0.984 -1.997 1.00 0.00 H new ATOM 310 N ASP A 22 0.790 3.024 0.603 1.00 0.00 N ATOM 311 CA ASP A 22 1.684 4.159 0.804 1.00 0.00 C ATOM 312 C ASP A 22 2.825 3.708 1.703 1.00 0.00 C ATOM 313 O ASP A 22 2.915 2.524 2.034 1.00 0.00 O ATOM 314 CB ASP A 22 0.942 5.353 1.422 1.00 0.00 C ATOM 315 CG ASP A 22 1.733 6.645 1.349 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.881 7.202 0.246 1.00 0.00 O ATOM 317 OD2 ASP A 22 2.226 7.095 2.403 1.00 0.00 O ATOM 0 H ASP A 22 0.816 2.341 1.360 1.00 0.00 H new ATOM 0 HA ASP A 22 2.073 4.493 -0.158 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.010 5.487 0.909 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.714 5.132 2.465 1.00 0.00 H new ATOM 322 N GLU A 23 3.675 4.629 2.126 1.00 0.00 N ATOM 323 CA GLU A 23 4.628 4.337 3.183 1.00 0.00 C ATOM 324 C GLU A 23 3.866 4.170 4.498 1.00 0.00 C ATOM 325 O GLU A 23 4.318 3.496 5.420 1.00 0.00 O ATOM 326 CB GLU A 23 5.682 5.446 3.289 1.00 0.00 C ATOM 327 CG GLU A 23 5.328 6.553 4.271 1.00 0.00 C ATOM 328 CD GLU A 23 6.521 7.025 5.067 1.00 0.00 C ATOM 329 OE1 GLU A 23 7.331 7.802 4.522 1.00 0.00 O ATOM 330 OE2 GLU A 23 6.655 6.626 6.242 1.00 0.00 O ATOM 0 H GLU A 23 3.725 5.578 1.757 1.00 0.00 H new ATOM 0 HA GLU A 23 5.158 3.412 2.954 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.632 5.002 3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.831 5.885 2.303 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.903 7.396 3.725 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.558 6.195 4.955 1.00 0.00 H new ATOM 337 N LEU A 24 2.679 4.778 4.549 1.00 0.00 N ATOM 338 CA LEU A 24 1.804 4.692 5.714 1.00 0.00 C ATOM 339 C LEU A 24 1.020 3.381 5.725 1.00 0.00 C ATOM 340 O LEU A 24 0.114 3.201 6.537 1.00 0.00 O ATOM 341 CB LEU A 24 0.818 5.865 5.733 1.00 0.00 C ATOM 342 CG LEU A 24 1.355 7.176 6.312 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.206 8.115 6.647 1.00 0.00 C ATOM 344 CD2 LEU A 24 2.213 6.920 7.546 1.00 0.00 C ATOM 0 H LEU A 24 2.301 5.340 3.787 1.00 0.00 H new ATOM 0 HA LEU A 24 2.438 4.731 6.600 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.483 6.050 4.712 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.060 5.568 6.307 1.00 0.00 H new ATOM 0 HG LEU A 24 1.985 7.648 5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.603 9.043 7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.362 8.332 5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.447 7.643 7.381 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.581 7.869 7.936 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.614 6.422 8.308 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.058 6.286 7.277 1.00 0.00 H new ATOM 356 N CYS A 25 1.366 2.468 4.825 1.00 0.00 N ATOM 357 CA CYS A 25 0.691 1.178 4.759 1.00 0.00 C ATOM 358 C CYS A 25 0.878 0.422 6.070 1.00 0.00 C ATOM 359 O CYS A 25 -0.051 -0.207 6.574 1.00 0.00 O ATOM 360 CB CYS A 25 1.215 0.361 3.569 1.00 0.00 C ATOM 361 SG CYS A 25 1.874 -1.286 3.993 1.00 0.00 S ATOM 0 H CYS A 25 2.106 2.596 4.135 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.376 1.342 4.609 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.406 0.237 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.999 0.933 3.073 1.00 0.00 H new ATOM 366 N SER A 26 2.074 0.524 6.634 1.00 0.00 N ATOM 367 CA SER A 26 2.398 -0.113 7.899 1.00 0.00 C ATOM 368 C SER A 26 1.702 0.590 9.063 1.00 0.00 C ATOM 369 O SER A 26 1.421 -0.019 10.093 1.00 0.00 O ATOM 370 CB SER A 26 3.910 -0.078 8.083 1.00 0.00 C ATOM 371 OG SER A 26 4.531 0.459 6.922 1.00 0.00 O ATOM 0 H SER A 26 2.846 1.051 6.226 1.00 0.00 H new ATOM 0 HA SER A 26 2.047 -1.145 7.885 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.164 0.527 8.954 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.284 -1.084 8.273 1.00 0.00 H new ATOM 0 HG SER A 26 5.502 0.479 7.050 1.00 0.00 H new ATOM 377 N TYR A 27 1.417 1.873 8.879 1.00 0.00 N ATOM 378 CA TYR A 27 0.784 2.680 9.914 1.00 0.00 C ATOM 379 C TYR A 27 -0.644 2.203 10.172 1.00 0.00 C ATOM 380 O TYR A 27 -1.078 2.109 11.321 1.00 0.00 O ATOM 381 CB TYR A 27 0.801 4.158 9.501 1.00 0.00 C ATOM 382 CG TYR A 27 -0.025 5.070 10.386 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.345 5.328 11.700 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.177 5.675 9.900 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.411 6.162 12.502 1.00 0.00 C ATOM 386 CE2 TYR A 27 -1.936 6.510 10.695 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.548 6.751 11.994 1.00 0.00 C ATOM 388 OH TYR A 27 -2.301 7.580 12.792 1.00 0.00 O ATOM 0 H TYR A 27 1.616 2.380 8.016 1.00 0.00 H new ATOM 0 HA TYR A 27 1.344 2.569 10.842 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.833 4.510 9.501 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.437 4.240 8.477 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.237 4.870 12.101 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.484 5.489 8.882 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.112 6.351 13.522 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.829 6.972 10.300 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.069 7.915 12.283 1.00 0.00 H new ATOM 398 N TYR A 28 -1.365 1.896 9.102 1.00 0.00 N ATOM 399 CA TYR A 28 -2.736 1.419 9.229 1.00 0.00 C ATOM 400 C TYR A 28 -2.791 -0.105 9.192 1.00 0.00 C ATOM 401 O TYR A 28 -3.780 -0.706 9.612 1.00 0.00 O ATOM 402 CB TYR A 28 -3.597 1.980 8.097 1.00 0.00 C ATOM 403 CG TYR A 28 -4.003 3.424 8.285 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.005 3.776 9.179 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.388 4.431 7.558 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.384 5.095 9.342 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.756 5.752 7.713 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.754 6.079 8.607 1.00 0.00 C ATOM 409 OH TYR A 28 -5.128 7.393 8.764 1.00 0.00 O ATOM 0 H TYR A 28 -1.027 1.968 8.142 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.121 1.763 10.189 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.050 1.887 7.159 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.496 1.371 8.003 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.496 3.007 9.756 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.606 4.177 6.857 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.167 5.354 10.039 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.266 6.524 7.138 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.587 7.960 8.175 1.00 0.00 H new ATOM 419 N GLN A 29 -1.715 -0.720 8.703 1.00 0.00 N ATOM 420 CA GLN A 29 -1.652 -2.171 8.518 1.00 0.00 C ATOM 421 C GLN A 29 -2.805 -2.660 7.649 1.00 0.00 C ATOM 422 O GLN A 29 -3.480 -3.636 7.978 1.00 0.00 O ATOM 423 CB GLN A 29 -1.657 -2.898 9.867 1.00 0.00 C ATOM 424 CG GLN A 29 -0.421 -2.636 10.710 1.00 0.00 C ATOM 425 CD GLN A 29 0.447 -3.868 10.870 1.00 0.00 C ATOM 426 OE1 GLN A 29 1.515 -3.977 10.265 1.00 0.00 O ATOM 427 NE2 GLN A 29 -0.003 -4.804 11.690 1.00 0.00 N ATOM 0 H GLN A 29 -0.865 -0.230 8.425 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.716 -2.399 8.009 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.540 -2.594 10.429 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.745 -3.970 9.691 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.165 -1.840 10.251 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.726 -2.280 11.694 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.893 -4.675 12.172 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.540 -5.654 11.840 1.00 0.00 H new ATOM 436 N SER A 30 -3.027 -1.973 6.538 1.00 0.00 N ATOM 437 CA SER A 30 -4.123 -2.313 5.640 1.00 0.00 C ATOM 438 C SER A 30 -3.712 -2.143 4.178 1.00 0.00 C ATOM 439 O SER A 30 -4.443 -1.567 3.377 1.00 0.00 O ATOM 440 CB SER A 30 -5.347 -1.445 5.946 1.00 0.00 C ATOM 441 OG SER A 30 -5.169 -0.718 7.149 1.00 0.00 O ATOM 0 H SER A 30 -2.464 -1.178 6.236 1.00 0.00 H new ATOM 0 HA SER A 30 -4.378 -3.360 5.802 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.521 -0.753 5.122 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.233 -2.075 6.026 1.00 0.00 H new ATOM 0 HG SER A 30 -5.964 -0.171 7.321 1.00 0.00 H new ATOM 447 N CYS A 31 -2.547 -2.657 3.832 1.00 0.00 N ATOM 448 CA CYS A 31 -2.047 -2.563 2.466 1.00 0.00 C ATOM 449 C CYS A 31 -2.391 -3.822 1.682 1.00 0.00 C ATOM 450 O CYS A 31 -2.578 -4.892 2.262 1.00 0.00 O ATOM 451 CB CYS A 31 -0.532 -2.349 2.473 1.00 0.00 C ATOM 452 SG CYS A 31 0.221 -2.455 4.129 1.00 0.00 S ATOM 0 H CYS A 31 -1.925 -3.146 4.476 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.525 -1.711 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.067 -3.092 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.311 -1.371 2.046 1.00 0.00 H new ATOM 457 N CYS A 32 -2.496 -3.677 0.364 1.00 0.00 N ATOM 458 CA CYS A 32 -2.801 -4.801 -0.514 1.00 0.00 C ATOM 459 C CYS A 32 -1.651 -5.808 -0.517 1.00 0.00 C ATOM 460 O CYS A 32 -0.507 -5.461 -0.216 1.00 0.00 O ATOM 461 CB CYS A 32 -3.088 -4.287 -1.927 1.00 0.00 C ATOM 462 SG CYS A 32 -3.339 -2.479 -1.998 1.00 0.00 S ATOM 0 H CYS A 32 -2.374 -2.788 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.688 -5.314 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.259 -4.558 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.976 -4.786 -2.315 1.00 0.00 H new ATOM 467 N THR A 33 -1.970 -7.053 -0.855 1.00 0.00 N ATOM 468 CA THR A 33 -1.026 -8.162 -0.763 1.00 0.00 C ATOM 469 C THR A 33 0.236 -7.936 -1.596 1.00 0.00 C ATOM 470 O THR A 33 1.339 -8.287 -1.179 1.00 0.00 O ATOM 471 CB THR A 33 -1.701 -9.464 -1.223 1.00 0.00 C ATOM 472 OG1 THR A 33 -3.026 -9.177 -1.697 1.00 0.00 O ATOM 473 CG2 THR A 33 -1.771 -10.469 -0.084 1.00 0.00 C ATOM 0 H THR A 33 -2.891 -7.322 -1.201 1.00 0.00 H new ATOM 0 HA THR A 33 -0.726 -8.232 0.282 1.00 0.00 H new ATOM 0 HB THR A 33 -1.107 -9.897 -2.028 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.455 -10.007 -1.992 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.253 -11.382 -0.434 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.763 -10.699 0.260 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.348 -10.047 0.739 1.00 0.00 H new ATOM 481 N ASP A 34 0.072 -7.337 -2.762 1.00 0.00 N ATOM 482 CA ASP A 34 1.180 -7.154 -3.691 1.00 0.00 C ATOM 483 C ASP A 34 1.681 -5.718 -3.665 1.00 0.00 C ATOM 484 O ASP A 34 2.174 -5.199 -4.670 1.00 0.00 O ATOM 485 CB ASP A 34 0.766 -7.543 -5.114 1.00 0.00 C ATOM 486 CG ASP A 34 -0.586 -6.987 -5.519 1.00 0.00 C ATOM 487 OD1 ASP A 34 -1.115 -6.103 -4.813 1.00 0.00 O ATOM 488 OD2 ASP A 34 -1.132 -7.446 -6.543 1.00 0.00 O ATOM 0 H ASP A 34 -0.820 -6.967 -3.092 1.00 0.00 H new ATOM 0 HA ASP A 34 1.992 -7.808 -3.373 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.522 -7.188 -5.815 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.743 -8.630 -5.194 1.00 0.00 H new ATOM 493 N TYR A 35 1.581 -5.085 -2.499 1.00 0.00 N ATOM 494 CA TYR A 35 2.061 -3.723 -2.324 1.00 0.00 C ATOM 495 C TYR A 35 3.565 -3.687 -2.555 1.00 0.00 C ATOM 496 O TYR A 35 4.089 -2.807 -3.232 1.00 0.00 O ATOM 497 CB TYR A 35 1.717 -3.221 -0.914 1.00 0.00 C ATOM 498 CG TYR A 35 2.603 -2.100 -0.414 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.606 -0.858 -1.035 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.434 -2.285 0.684 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.410 0.168 -0.577 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.243 -1.264 1.147 1.00 0.00 C ATOM 503 CZ TYR A 35 4.227 -0.038 0.513 1.00 0.00 C ATOM 504 OH TYR A 35 5.027 0.984 0.972 1.00 0.00 O ATOM 0 H TYR A 35 1.170 -5.497 -1.661 1.00 0.00 H new ATOM 0 HA TYR A 35 1.575 -3.068 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.682 -2.880 -0.906 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.783 -4.057 -0.218 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.969 -0.691 -1.891 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.448 -3.242 1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.398 1.128 -1.072 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.885 -1.425 2.001 1.00 0.00 H new ATOM 0 HH TYR A 35 4.471 1.668 1.400 1.00 0.00 H new ATOM 514 N THR A 36 4.249 -4.673 -2.014 1.00 0.00 N ATOM 515 CA THR A 36 5.681 -4.766 -2.159 1.00 0.00 C ATOM 516 C THR A 36 6.056 -5.195 -3.571 1.00 0.00 C ATOM 517 O THR A 36 7.075 -4.772 -4.109 1.00 0.00 O ATOM 518 CB THR A 36 6.245 -5.754 -1.138 1.00 0.00 C ATOM 519 OG1 THR A 36 5.229 -6.705 -0.788 1.00 0.00 O ATOM 520 CG2 THR A 36 6.694 -5.016 0.102 1.00 0.00 C ATOM 0 H THR A 36 3.830 -5.425 -1.467 1.00 0.00 H new ATOM 0 HA THR A 36 6.112 -3.781 -1.978 1.00 0.00 H new ATOM 0 HB THR A 36 7.100 -6.271 -1.573 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.730 -6.379 -0.010 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.094 -5.728 0.824 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.467 -4.295 -0.164 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.845 -4.492 0.541 1.00 0.00 H new ATOM 528 N ALA A 37 5.204 -6.009 -4.177 1.00 0.00 N ATOM 529 CA ALA A 37 5.451 -6.515 -5.516 1.00 0.00 C ATOM 530 C ALA A 37 5.408 -5.398 -6.553 1.00 0.00 C ATOM 531 O ALA A 37 6.385 -5.168 -7.266 1.00 0.00 O ATOM 532 CB ALA A 37 4.444 -7.595 -5.867 1.00 0.00 C ATOM 0 H ALA A 37 4.332 -6.333 -3.759 1.00 0.00 H new ATOM 0 HA ALA A 37 6.453 -6.944 -5.528 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.642 -7.964 -6.873 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.529 -8.417 -5.156 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.437 -7.181 -5.824 1.00 0.00 H new ATOM 538 N GLU A 38 4.285 -4.695 -6.620 1.00 0.00 N ATOM 539 CA GLU A 38 4.087 -3.687 -7.658 1.00 0.00 C ATOM 540 C GLU A 38 4.633 -2.320 -7.256 1.00 0.00 C ATOM 541 O GLU A 38 5.249 -1.636 -8.071 1.00 0.00 O ATOM 542 CB GLU A 38 2.605 -3.562 -8.010 1.00 0.00 C ATOM 543 CG GLU A 38 2.220 -4.292 -9.288 1.00 0.00 C ATOM 544 CD GLU A 38 3.065 -3.889 -10.481 1.00 0.00 C ATOM 545 OE1 GLU A 38 4.197 -4.405 -10.620 1.00 0.00 O ATOM 546 OE2 GLU A 38 2.596 -3.069 -11.300 1.00 0.00 O ATOM 0 H GLU A 38 3.502 -4.801 -5.975 1.00 0.00 H new ATOM 0 HA GLU A 38 4.646 -4.024 -8.531 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.010 -3.953 -7.185 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.352 -2.507 -8.114 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.316 -5.366 -9.129 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.171 -4.095 -9.510 1.00 0.00 H new ATOM 553 N CYS A 39 4.414 -1.915 -6.012 1.00 0.00 N ATOM 554 CA CYS A 39 4.820 -0.582 -5.582 1.00 0.00 C ATOM 555 C CYS A 39 6.315 -0.550 -5.292 1.00 0.00 C ATOM 556 O CYS A 39 7.021 0.354 -5.744 1.00 0.00 O ATOM 557 CB CYS A 39 4.013 -0.143 -4.356 1.00 0.00 C ATOM 558 SG CYS A 39 4.431 1.512 -3.720 1.00 0.00 S ATOM 0 H CYS A 39 3.964 -2.480 -5.292 1.00 0.00 H new ATOM 0 HA CYS A 39 4.615 0.122 -6.389 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.953 -0.162 -4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.163 -0.872 -3.559 1.00 0.00 H new ATOM 563 N LYS A 40 6.793 -1.553 -4.548 1.00 0.00 N ATOM 564 CA LYS A 40 8.218 -1.685 -4.240 1.00 0.00 C ATOM 565 C LYS A 40 8.753 -0.415 -3.585 1.00 0.00 C ATOM 566 O LYS A 40 9.448 0.374 -4.225 1.00 0.00 O ATOM 567 CB LYS A 40 9.016 -1.999 -5.512 1.00 0.00 C ATOM 568 CG LYS A 40 10.278 -2.819 -5.272 1.00 0.00 C ATOM 569 CD LYS A 40 9.968 -4.139 -4.581 1.00 0.00 C ATOM 570 CE LYS A 40 10.008 -5.317 -5.546 1.00 0.00 C ATOM 571 NZ LYS A 40 9.143 -5.101 -6.737 1.00 0.00 N ATOM 0 H LYS A 40 6.210 -2.287 -4.147 1.00 0.00 H new ATOM 0 HA LYS A 40 8.336 -2.511 -3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.373 -2.538 -6.207 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.292 -1.062 -5.995 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.772 -3.014 -6.224 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.975 -2.244 -4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.687 -4.305 -3.778 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.982 -4.083 -4.120 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.035 -5.483 -5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.688 -6.220 -5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.136 -5.961 -7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.174 -4.885 -6.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.514 -4.306 -7.296 1.00 0.00 H new ATOM 585 N PRO A 41 8.428 -0.208 -2.297 1.00 0.00 N ATOM 586 CA PRO A 41 8.842 0.978 -1.539 1.00 0.00 C ATOM 587 C PRO A 41 10.332 1.285 -1.698 1.00 0.00 C ATOM 588 O PRO A 41 10.703 2.418 -2.005 1.00 0.00 O ATOM 589 CB PRO A 41 8.517 0.617 -0.078 1.00 0.00 C ATOM 590 CG PRO A 41 8.138 -0.830 -0.090 1.00 0.00 C ATOM 591 CD PRO A 41 7.629 -1.115 -1.469 1.00 0.00 C ATOM 0 HA PRO A 41 8.330 1.875 -1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.377 0.790 0.568 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.702 1.231 0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.996 -1.459 0.146 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.374 -1.039 0.658 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.779 -2.158 -1.749 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.562 -0.911 -1.558 1.00 0.00 H new