USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 358 hydrogens (1 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 29 GLN : amide:sc= 0.792 K(o=2.2,f=-4.7!) USER MOD Set 1.2: A 35 TYR OH : rot 1:sc= 1.39 USER MOD Set 2.1: A 17 LYS NZ :NH3+ 171:sc= 1.76 (180deg=0.698) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.766 K(o=2.5,f=-0.51) USER MOD Set 3.1: A 14 ASN : amide:sc= 0.539 K(o=0.53,f=-4.9!) USER MOD Set 3.2: A 50 THR OG1 : rot 180:sc= -0.0105 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -175:sc= 1.54 (180deg=1.31) USER MOD Set 4.2: A 27 TYR OH : rot 180:sc=-0.00262 USER MOD Single : A 1 ASP N :NH3+ 177:sc= 2.46 (180deg=2.38) USER MOD Single : A 2 GLN : amide:sc= -0.281 X(o=-0.28,f=0.001) USER MOD Single : A 4 SER OG : rot 83:sc= 0.00142 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= 1.29 (180deg=1.16) USER MOD Single : A 26 SER OG : rot 155:sc= 1.47 USER MOD Single : A 28 TYR OH : rot 71:sc= 0.0944 USER MOD Single : A 30 SER OG : rot 180:sc= 0.00869 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0529 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0416 USER MOD Single : A 40 LYS NZ :NH3+ -153:sc= 1.55 (180deg=0.377) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot -62:sc= 0.243 USER MOD Single : A 51 MET CE :methyl 176:sc= -0.0251 (180deg=-0.0493) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 9.430 -6.129 -0.550 1.00 0.00 N ATOM 2 CA ASP A 1 8.049 -5.837 -0.122 1.00 0.00 C ATOM 3 C ASP A 1 7.988 -4.635 0.820 1.00 0.00 C ATOM 4 O ASP A 1 7.125 -3.777 0.664 1.00 0.00 O ATOM 5 CB ASP A 1 7.401 -7.079 0.500 1.00 0.00 C ATOM 6 CG ASP A 1 7.187 -8.168 -0.549 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.188 -8.530 -1.205 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.027 -8.606 -0.704 1.00 0.00 O ATOM 0 H1 ASP A 1 9.436 -6.981 -1.147 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.803 -5.324 -1.092 1.00 0.00 H new ATOM 0 H3 ASP A 1 10.026 -6.289 0.287 1.00 0.00 H new ATOM 0 HA ASP A 1 7.475 -5.568 -1.009 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.033 -7.461 1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 1 6.445 -6.809 0.949 1.00 0.00 H new ATOM 15 N GLN A 2 8.920 -4.563 1.776 1.00 0.00 N ATOM 16 CA GLN A 2 9.169 -3.388 2.601 1.00 0.00 C ATOM 17 C GLN A 2 10.673 -3.304 2.889 1.00 0.00 C ATOM 18 O GLN A 2 11.092 -2.902 3.972 1.00 0.00 O ATOM 19 CB GLN A 2 8.307 -3.480 3.871 1.00 0.00 C ATOM 20 CG GLN A 2 8.162 -2.133 4.596 1.00 0.00 C ATOM 21 CD GLN A 2 7.227 -2.234 5.799 1.00 0.00 C ATOM 22 OE1 GLN A 2 7.616 -1.927 6.922 1.00 0.00 O ATOM 23 NE2 GLN A 2 5.983 -2.661 5.570 1.00 0.00 N ATOM 0 H GLN A 2 9.536 -5.345 1.999 1.00 0.00 H new ATOM 0 HA GLN A 2 8.886 -2.466 2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 2 7.317 -3.852 3.606 1.00 0.00 H new ATOM 0 HB3 GLN A 2 8.749 -4.207 4.552 1.00 0.00 H new ATOM 0 HG2 GLN A 2 9.143 -1.790 4.926 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.780 -1.385 3.901 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.695 -2.907 4.623 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.321 -2.741 6.342 1.00 0.00 H new ATOM 32 N GLU A 3 11.488 -3.706 1.906 1.00 0.00 N ATOM 33 CA GLU A 3 12.939 -3.727 1.981 1.00 0.00 C ATOM 34 C GLU A 3 13.475 -3.719 0.550 1.00 0.00 C ATOM 35 O GLU A 3 13.967 -2.696 0.080 1.00 0.00 O ATOM 36 CB GLU A 3 13.476 -4.903 2.827 1.00 0.00 C ATOM 37 CG GLU A 3 12.491 -6.028 3.199 1.00 0.00 C ATOM 38 CD GLU A 3 11.895 -6.751 1.997 1.00 0.00 C ATOM 39 OE1 GLU A 3 12.690 -7.258 1.178 1.00 0.00 O ATOM 40 OE2 GLU A 3 10.651 -6.766 1.895 1.00 0.00 O ATOM 0 H GLU A 3 11.134 -4.036 1.008 1.00 0.00 H new ATOM 0 HA GLU A 3 13.297 -2.842 2.507 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.309 -5.352 2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.881 -4.493 3.752 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.005 -6.754 3.829 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.681 -5.606 3.795 1.00 0.00 H new ATOM 47 N SER A 4 13.325 -4.840 -0.162 1.00 0.00 N ATOM 48 CA SER A 4 13.493 -4.895 -1.601 1.00 0.00 C ATOM 49 C SER A 4 12.361 -4.099 -2.245 1.00 0.00 C ATOM 50 O SER A 4 11.205 -4.221 -1.835 1.00 0.00 O ATOM 51 CB SER A 4 13.469 -6.354 -2.062 1.00 0.00 C ATOM 52 OG SER A 4 14.550 -7.050 -1.479 1.00 0.00 O ATOM 0 H SER A 4 13.081 -5.738 0.256 1.00 0.00 H new ATOM 0 HA SER A 4 14.449 -4.463 -1.896 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.526 -6.821 -1.777 1.00 0.00 H new ATOM 0 HB3 SER A 4 13.534 -6.404 -3.149 1.00 0.00 H new ATOM 0 HG SER A 4 14.308 -7.328 -0.571 1.00 0.00 H new ATOM 58 N CYS A 5 12.702 -3.270 -3.237 1.00 0.00 N ATOM 59 CA CYS A 5 11.777 -2.346 -3.871 1.00 0.00 C ATOM 60 C CYS A 5 10.931 -3.059 -4.922 1.00 0.00 C ATOM 61 O CYS A 5 11.052 -2.799 -6.118 1.00 0.00 O ATOM 62 CB CYS A 5 12.554 -1.160 -4.454 1.00 0.00 C ATOM 63 SG CYS A 5 13.470 -0.168 -3.242 1.00 0.00 S ATOM 0 H CYS A 5 13.645 -3.227 -3.623 1.00 0.00 H new ATOM 0 HA CYS A 5 11.083 -1.958 -3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 5 13.257 -1.536 -5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.854 -0.509 -4.978 1.00 0.00 H new ATOM 68 N LYS A 6 10.029 -3.925 -4.448 1.00 0.00 N ATOM 69 CA LYS A 6 8.924 -4.453 -5.232 1.00 0.00 C ATOM 70 C LYS A 6 8.045 -3.286 -5.683 1.00 0.00 C ATOM 71 O LYS A 6 7.662 -3.200 -6.848 1.00 0.00 O ATOM 72 CB LYS A 6 8.135 -5.442 -4.361 1.00 0.00 C ATOM 73 CG LYS A 6 6.847 -5.916 -5.047 1.00 0.00 C ATOM 74 CD LYS A 6 6.072 -6.905 -4.173 1.00 0.00 C ATOM 75 CE LYS A 6 6.669 -8.314 -4.204 1.00 0.00 C ATOM 76 NZ LYS A 6 5.813 -9.256 -3.462 1.00 0.00 N ATOM 0 H LYS A 6 10.053 -4.280 -3.492 1.00 0.00 H new ATOM 0 HA LYS A 6 9.282 -4.979 -6.117 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.762 -6.304 -4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.886 -4.969 -3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.216 -5.056 -5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.093 -6.387 -5.999 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.059 -6.543 -3.145 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.036 -6.946 -4.509 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.776 -8.647 -5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.668 -8.301 -3.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.275 -10.187 -3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.663 -8.902 -2.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.896 -9.345 -3.944 1.00 0.00 H new ATOM 90 N GLY A 7 7.733 -2.397 -4.738 1.00 0.00 N ATOM 91 CA GLY A 7 6.902 -1.227 -4.951 1.00 0.00 C ATOM 92 C GLY A 7 7.056 -0.280 -3.767 1.00 0.00 C ATOM 93 O GLY A 7 7.197 0.927 -3.956 1.00 0.00 O ATOM 0 H GLY A 7 8.065 -2.481 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.191 -0.724 -5.874 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.859 -1.523 -5.062 1.00 0.00 H new ATOM 97 N ARG A 8 7.029 -0.843 -2.555 1.00 0.00 N ATOM 98 CA ARG A 8 7.306 -0.168 -1.303 1.00 0.00 C ATOM 99 C ARG A 8 8.676 -0.628 -0.805 1.00 0.00 C ATOM 100 O ARG A 8 8.979 -1.821 -0.849 1.00 0.00 O ATOM 101 CB ARG A 8 6.205 -0.562 -0.314 1.00 0.00 C ATOM 102 CG ARG A 8 6.390 0.050 1.078 1.00 0.00 C ATOM 103 CD ARG A 8 5.582 -0.719 2.125 1.00 0.00 C ATOM 104 NE ARG A 8 4.171 -0.837 1.748 1.00 0.00 N ATOM 105 CZ ARG A 8 3.206 -1.325 2.540 1.00 0.00 C ATOM 106 NH1 ARG A 8 3.455 -1.644 3.817 1.00 0.00 N ATOM 107 NH2 ARG A 8 1.982 -1.485 2.035 1.00 0.00 N ATOM 0 H ARG A 8 6.802 -1.829 -2.424 1.00 0.00 H new ATOM 0 HA ARG A 8 7.321 0.916 -1.417 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.240 -0.252 -0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.179 -1.648 -0.225 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.446 0.038 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.076 1.094 1.065 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.008 -1.714 2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.660 -0.213 3.087 1.00 0.00 H new ATOM 0 HE ARG A 8 3.904 -0.525 0.814 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.391 -1.517 4.201 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.708 -2.014 4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.795 -1.238 1.063 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.233 -1.855 2.620 1.00 0.00 H new ATOM 121 N CYS A 9 9.486 0.313 -0.308 1.00 0.00 N ATOM 122 CA CYS A 9 10.748 0.012 0.352 1.00 0.00 C ATOM 123 C CYS A 9 11.210 1.189 1.211 1.00 0.00 C ATOM 124 O CYS A 9 11.495 1.002 2.392 1.00 0.00 O ATOM 125 CB CYS A 9 11.822 -0.392 -0.665 1.00 0.00 C ATOM 126 SG CYS A 9 12.012 0.703 -2.096 1.00 0.00 S ATOM 0 H CYS A 9 9.277 1.310 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 9 10.586 -0.839 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 9 12.780 -0.451 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 9 11.593 -1.394 -1.027 1.00 0.00 H new ATOM 131 N THR A 10 11.309 2.383 0.618 1.00 0.00 N ATOM 132 CA THR A 10 11.913 3.561 1.231 1.00 0.00 C ATOM 133 C THR A 10 11.317 4.820 0.599 1.00 0.00 C ATOM 134 O THR A 10 10.870 5.716 1.313 1.00 0.00 O ATOM 135 CB THR A 10 13.441 3.550 1.040 1.00 0.00 C ATOM 136 OG1 THR A 10 13.773 3.325 -0.316 1.00 0.00 O ATOM 137 CG2 THR A 10 14.152 2.504 1.903 1.00 0.00 C ATOM 0 H THR A 10 10.961 2.557 -0.325 1.00 0.00 H new ATOM 0 HA THR A 10 11.702 3.552 2.300 1.00 0.00 H new ATOM 0 HB THR A 10 13.786 4.533 1.359 1.00 0.00 H new ATOM 0 HG1 THR A 10 14.748 3.323 -0.418 1.00 0.00 H new ATOM 0 HG21 THR A 10 15.226 2.550 1.720 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.955 2.706 2.956 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.783 1.511 1.649 1.00 0.00 H new ATOM 145 N GLU A 11 11.327 4.857 -0.740 1.00 0.00 N ATOM 146 CA GLU A 11 10.817 5.909 -1.612 1.00 0.00 C ATOM 147 C GLU A 11 9.551 6.597 -1.091 1.00 0.00 C ATOM 148 O GLU A 11 9.449 7.820 -1.158 1.00 0.00 O ATOM 149 CB GLU A 11 10.604 5.358 -3.036 1.00 0.00 C ATOM 150 CG GLU A 11 10.225 3.869 -3.156 1.00 0.00 C ATOM 151 CD GLU A 11 8.956 3.485 -2.400 1.00 0.00 C ATOM 152 OE1 GLU A 11 7.869 3.725 -2.965 1.00 0.00 O ATOM 153 OE2 GLU A 11 9.089 2.992 -1.257 1.00 0.00 O ATOM 0 H GLU A 11 11.725 4.088 -1.279 1.00 0.00 H new ATOM 0 HA GLU A 11 11.578 6.689 -1.630 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.822 5.947 -3.515 1.00 0.00 H new ATOM 0 HB3 GLU A 11 11.520 5.522 -3.604 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.096 3.622 -4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.053 3.264 -2.786 1.00 0.00 H new ATOM 160 N GLY A 12 8.598 5.812 -0.582 1.00 0.00 N ATOM 161 CA GLY A 12 7.332 6.273 -0.052 1.00 0.00 C ATOM 162 C GLY A 12 7.025 5.565 1.265 1.00 0.00 C ATOM 163 O GLY A 12 6.468 6.184 2.170 1.00 0.00 O ATOM 0 H GLY A 12 8.701 4.799 -0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.366 7.351 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.536 6.080 -0.771 1.00 0.00 H new ATOM 167 N PHE A 13 7.389 4.278 1.368 1.00 0.00 N ATOM 168 CA PHE A 13 7.182 3.452 2.550 1.00 0.00 C ATOM 169 C PHE A 13 5.684 3.212 2.782 1.00 0.00 C ATOM 170 O PHE A 13 4.855 3.688 2.009 1.00 0.00 O ATOM 171 CB PHE A 13 7.915 4.065 3.758 1.00 0.00 C ATOM 172 CG PHE A 13 8.092 3.131 4.937 1.00 0.00 C ATOM 173 CD1 PHE A 13 8.979 2.044 4.843 1.00 0.00 C ATOM 174 CD2 PHE A 13 7.325 3.309 6.102 1.00 0.00 C ATOM 175 CE1 PHE A 13 9.098 1.139 5.909 1.00 0.00 C ATOM 176 CE2 PHE A 13 7.420 2.383 7.153 1.00 0.00 C ATOM 177 CZ PHE A 13 8.308 1.300 7.059 1.00 0.00 C ATOM 0 H PHE A 13 7.847 3.777 0.607 1.00 0.00 H new ATOM 0 HA PHE A 13 7.619 2.465 2.399 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.898 4.407 3.433 1.00 0.00 H new ATOM 0 HB3 PHE A 13 7.365 4.946 4.090 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.569 1.905 3.949 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.663 4.158 6.188 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.797 0.318 5.845 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.809 2.504 8.035 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.384 0.591 7.870 1.00 0.00 H new ATOM 187 N ASN A 14 5.340 2.450 3.827 1.00 0.00 N ATOM 188 CA ASN A 14 3.975 2.079 4.177 1.00 0.00 C ATOM 189 C ASN A 14 3.011 3.262 4.152 1.00 0.00 C ATOM 190 O ASN A 14 1.896 3.135 3.649 1.00 0.00 O ATOM 191 CB ASN A 14 3.962 1.424 5.559 1.00 0.00 C ATOM 192 CG ASN A 14 2.535 1.098 5.989 1.00 0.00 C ATOM 193 OD1 ASN A 14 1.939 0.147 5.489 1.00 0.00 O ATOM 194 ND2 ASN A 14 1.983 1.892 6.907 1.00 0.00 N ATOM 0 H ASN A 14 6.032 2.065 4.470 1.00 0.00 H new ATOM 0 HA ASN A 14 3.628 1.375 3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.559 0.512 5.540 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.423 2.091 6.287 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.028 1.721 7.221 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.516 2.670 7.295 1.00 0.00 H new ATOM 201 N VAL A 15 3.433 4.396 4.719 1.00 0.00 N ATOM 202 CA VAL A 15 2.598 5.575 4.877 1.00 0.00 C ATOM 203 C VAL A 15 2.030 6.043 3.534 1.00 0.00 C ATOM 204 O VAL A 15 0.821 6.239 3.421 1.00 0.00 O ATOM 205 CB VAL A 15 3.379 6.665 5.631 1.00 0.00 C ATOM 206 CG1 VAL A 15 4.666 7.121 4.929 1.00 0.00 C ATOM 207 CG2 VAL A 15 2.492 7.883 5.901 1.00 0.00 C ATOM 0 H VAL A 15 4.378 4.515 5.084 1.00 0.00 H new ATOM 0 HA VAL A 15 1.727 5.327 5.484 1.00 0.00 H new ATOM 0 HB VAL A 15 3.682 6.198 6.568 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.154 7.890 5.528 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.338 6.271 4.813 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.421 7.526 3.947 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.066 8.640 6.435 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.141 8.294 4.955 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.636 7.583 6.506 1.00 0.00 H new ATOM 217 N ASP A 16 2.890 6.196 2.522 1.00 0.00 N ATOM 218 CA ASP A 16 2.486 6.623 1.192 1.00 0.00 C ATOM 219 C ASP A 16 1.979 5.421 0.400 1.00 0.00 C ATOM 220 O ASP A 16 0.816 5.383 0.001 1.00 0.00 O ATOM 221 CB ASP A 16 3.670 7.303 0.497 1.00 0.00 C ATOM 222 CG ASP A 16 3.327 7.748 -0.920 1.00 0.00 C ATOM 223 OD1 ASP A 16 2.281 8.414 -1.077 1.00 0.00 O ATOM 224 OD2 ASP A 16 4.122 7.414 -1.825 1.00 0.00 O ATOM 0 H ASP A 16 3.892 6.024 2.610 1.00 0.00 H new ATOM 0 HA ASP A 16 1.672 7.345 1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.985 8.168 1.081 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.515 6.615 0.466 1.00 0.00 H new ATOM 229 N LYS A 17 2.854 4.435 0.180 1.00 0.00 N ATOM 230 CA LYS A 17 2.529 3.222 -0.546 1.00 0.00 C ATOM 231 C LYS A 17 1.826 2.257 0.404 1.00 0.00 C ATOM 232 O LYS A 17 2.480 1.546 1.162 1.00 0.00 O ATOM 233 CB LYS A 17 3.797 2.581 -1.129 1.00 0.00 C ATOM 234 CG LYS A 17 4.695 3.538 -1.920 1.00 0.00 C ATOM 235 CD LYS A 17 3.938 4.301 -3.012 1.00 0.00 C ATOM 236 CE LYS A 17 4.885 5.093 -3.923 1.00 0.00 C ATOM 237 NZ LYS A 17 5.778 4.220 -4.705 1.00 0.00 N ATOM 0 H LYS A 17 3.819 4.466 0.509 1.00 0.00 H new ATOM 0 HA LYS A 17 1.869 3.461 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.378 2.151 -0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.504 1.758 -1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.150 4.252 -1.234 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.508 2.972 -2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.362 3.597 -3.613 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.225 4.984 -2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.298 5.710 -4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.485 5.771 -3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.288 4.788 -5.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.462 3.763 -4.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.215 3.491 -5.188 1.00 0.00 H new ATOM 251 N LYS A 18 0.489 2.240 0.362 1.00 0.00 N ATOM 252 CA LYS A 18 -0.319 1.314 1.136 1.00 0.00 C ATOM 253 C LYS A 18 -0.582 0.044 0.328 1.00 0.00 C ATOM 254 O LYS A 18 -0.478 -1.052 0.875 1.00 0.00 O ATOM 255 CB LYS A 18 -1.613 1.991 1.598 1.00 0.00 C ATOM 256 CG LYS A 18 -1.289 3.168 2.530 1.00 0.00 C ATOM 257 CD LYS A 18 -2.531 3.774 3.193 1.00 0.00 C ATOM 258 CE LYS A 18 -3.103 2.857 4.282 1.00 0.00 C ATOM 259 NZ LYS A 18 -4.236 3.490 4.978 1.00 0.00 N ATOM 0 H LYS A 18 -0.059 2.876 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 18 0.225 1.021 2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.176 2.345 0.734 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.245 1.270 2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.600 2.831 3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.775 3.942 1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.275 4.740 3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.293 3.958 2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.428 1.918 3.835 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.322 2.614 5.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.371 3.037 5.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.039 4.502 5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.099 3.379 4.409 1.00 0.00 H new ATOM 273 N CYS A 19 -0.893 0.180 -0.969 1.00 0.00 N ATOM 274 CA CYS A 19 -1.001 -0.946 -1.888 1.00 0.00 C ATOM 275 C CYS A 19 -1.103 -0.444 -3.326 1.00 0.00 C ATOM 276 O CYS A 19 -2.185 -0.071 -3.777 1.00 0.00 O ATOM 277 CB CYS A 19 -2.201 -1.836 -1.550 1.00 0.00 C ATOM 278 SG CYS A 19 -2.271 -3.345 -2.542 1.00 0.00 S ATOM 0 H CYS A 19 -1.077 1.083 -1.406 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.100 -1.550 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.160 -2.105 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.119 -1.268 -1.699 1.00 0.00 H new ATOM 283 N GLN A 20 0.022 -0.447 -4.050 1.00 0.00 N ATOM 284 CA GLN A 20 0.063 -0.104 -5.464 1.00 0.00 C ATOM 285 C GLN A 20 -0.593 -1.220 -6.278 1.00 0.00 C ATOM 286 O GLN A 20 -1.589 -0.978 -6.958 1.00 0.00 O ATOM 287 CB GLN A 20 1.513 0.147 -5.890 1.00 0.00 C ATOM 288 CG GLN A 20 2.001 1.477 -5.302 1.00 0.00 C ATOM 289 CD GLN A 20 3.514 1.628 -5.412 1.00 0.00 C ATOM 290 OE1 GLN A 20 4.016 2.378 -6.245 1.00 0.00 O ATOM 291 NE2 GLN A 20 4.246 0.951 -4.528 1.00 0.00 N ATOM 0 H GLN A 20 0.933 -0.690 -3.662 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.497 0.813 -5.648 1.00 0.00 H new ATOM 0 HB2 GLN A 20 2.149 -0.669 -5.547 1.00 0.00 H new ATOM 0 HB3 GLN A 20 1.584 0.171 -6.977 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.515 2.303 -5.821 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.705 1.541 -4.255 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.791 0.338 -3.852 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.262 1.046 -4.527 1.00 0.00 H new ATOM 300 N CYS A 21 -0.056 -2.442 -6.183 1.00 0.00 N ATOM 301 CA CYS A 21 -0.702 -3.640 -6.699 1.00 0.00 C ATOM 302 C CYS A 21 -0.273 -4.827 -5.836 1.00 0.00 C ATOM 303 O CYS A 21 -0.866 -5.041 -4.783 1.00 0.00 O ATOM 304 CB CYS A 21 -0.411 -3.833 -8.192 1.00 0.00 C ATOM 305 SG CYS A 21 -1.121 -5.343 -8.911 1.00 0.00 S ATOM 0 H CYS A 21 0.846 -2.622 -5.742 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.786 -3.546 -6.634 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.794 -2.971 -8.738 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.669 -3.849 -8.339 1.00 0.00 H new ATOM 310 N ASP A 22 0.773 -5.564 -6.238 1.00 0.00 N ATOM 311 CA ASP A 22 1.464 -6.480 -5.343 1.00 0.00 C ATOM 312 C ASP A 22 2.518 -5.668 -4.608 1.00 0.00 C ATOM 313 O ASP A 22 3.275 -4.933 -5.241 1.00 0.00 O ATOM 314 CB ASP A 22 2.085 -7.653 -6.104 1.00 0.00 C ATOM 315 CG ASP A 22 2.852 -8.588 -5.169 1.00 0.00 C ATOM 316 OD1 ASP A 22 2.390 -8.770 -4.021 1.00 0.00 O ATOM 317 OD2 ASP A 22 3.906 -9.100 -5.604 1.00 0.00 O ATOM 0 H ASP A 22 1.154 -5.537 -7.184 1.00 0.00 H new ATOM 0 HA ASP A 22 0.763 -6.926 -4.637 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.301 -8.212 -6.615 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.758 -7.273 -6.872 1.00 0.00 H new ATOM 322 N GLU A 23 2.534 -5.762 -3.275 1.00 0.00 N ATOM 323 CA GLU A 23 3.336 -4.876 -2.452 1.00 0.00 C ATOM 324 C GLU A 23 3.623 -5.532 -1.106 1.00 0.00 C ATOM 325 O GLU A 23 4.776 -5.826 -0.809 1.00 0.00 O ATOM 326 CB GLU A 23 2.604 -3.534 -2.320 1.00 0.00 C ATOM 327 CG GLU A 23 3.486 -2.470 -1.671 1.00 0.00 C ATOM 328 CD GLU A 23 2.769 -1.130 -1.679 1.00 0.00 C ATOM 329 OE1 GLU A 23 2.604 -0.578 -2.788 1.00 0.00 O ATOM 330 OE2 GLU A 23 2.381 -0.688 -0.579 1.00 0.00 O ATOM 0 H GLU A 23 1.995 -6.449 -2.748 1.00 0.00 H new ATOM 0 HA GLU A 23 4.304 -4.685 -2.914 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.289 -3.193 -3.306 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.700 -3.669 -1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.725 -2.758 -0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.431 -2.390 -2.209 1.00 0.00 H new ATOM 337 N LEU A 24 2.575 -5.755 -0.303 1.00 0.00 N ATOM 338 CA LEU A 24 2.654 -6.392 1.005 1.00 0.00 C ATOM 339 C LEU A 24 1.237 -6.665 1.504 1.00 0.00 C ATOM 340 O LEU A 24 0.911 -7.786 1.888 1.00 0.00 O ATOM 341 CB LEU A 24 3.418 -5.505 2.000 1.00 0.00 C ATOM 342 CG LEU A 24 3.518 -6.118 3.407 1.00 0.00 C ATOM 343 CD1 LEU A 24 4.209 -7.487 3.407 1.00 0.00 C ATOM 344 CD2 LEU A 24 4.324 -5.157 4.280 1.00 0.00 C ATOM 0 H LEU A 24 1.624 -5.487 -0.558 1.00 0.00 H new ATOM 0 HA LEU A 24 3.199 -7.332 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.423 -5.324 1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.923 -4.536 2.067 1.00 0.00 H new ATOM 0 HG LEU A 24 2.507 -6.267 3.787 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.252 -7.873 4.426 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.646 -8.179 2.780 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.221 -7.384 3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.412 -5.566 5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.319 -5.025 3.854 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.817 -4.193 4.323 1.00 0.00 H new ATOM 356 N CYS A 25 0.387 -5.631 1.480 1.00 0.00 N ATOM 357 CA CYS A 25 -1.027 -5.752 1.801 1.00 0.00 C ATOM 358 C CYS A 25 -1.711 -6.775 0.892 1.00 0.00 C ATOM 359 O CYS A 25 -2.641 -7.457 1.319 1.00 0.00 O ATOM 360 CB CYS A 25 -1.701 -4.393 1.675 1.00 0.00 C ATOM 361 SG CYS A 25 -3.444 -4.437 2.148 1.00 0.00 S ATOM 0 H CYS A 25 0.671 -4.683 1.234 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.121 -6.104 2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.176 -3.672 2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.616 -4.043 0.646 1.00 0.00 H new ATOM 366 N SER A 26 -1.217 -6.894 -0.345 1.00 0.00 N ATOM 367 CA SER A 26 -1.611 -7.887 -1.330 1.00 0.00 C ATOM 368 C SER A 26 -1.737 -9.296 -0.747 1.00 0.00 C ATOM 369 O SER A 26 -2.660 -10.026 -1.102 1.00 0.00 O ATOM 370 CB SER A 26 -0.602 -7.853 -2.475 1.00 0.00 C ATOM 371 OG SER A 26 0.722 -7.891 -1.977 1.00 0.00 O ATOM 0 H SER A 26 -0.495 -6.265 -0.697 1.00 0.00 H new ATOM 0 HA SER A 26 -2.608 -7.635 -1.692 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.770 -8.700 -3.140 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.747 -6.950 -3.067 1.00 0.00 H new ATOM 0 HG SER A 26 1.318 -8.261 -2.661 1.00 0.00 H new ATOM 377 N TYR A 27 -0.815 -9.678 0.143 1.00 0.00 N ATOM 378 CA TYR A 27 -0.787 -11.006 0.738 1.00 0.00 C ATOM 379 C TYR A 27 -1.950 -11.221 1.710 1.00 0.00 C ATOM 380 O TYR A 27 -2.407 -12.352 1.860 1.00 0.00 O ATOM 381 CB TYR A 27 0.573 -11.253 1.398 1.00 0.00 C ATOM 382 CG TYR A 27 1.702 -11.393 0.394 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.292 -10.250 -0.176 1.00 0.00 C ATOM 384 CD2 TYR A 27 2.083 -12.668 -0.060 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.249 -10.380 -1.193 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.056 -12.799 -1.066 1.00 0.00 C ATOM 387 CZ TYR A 27 3.637 -11.654 -1.636 1.00 0.00 C ATOM 388 OH TYR A 27 4.574 -11.781 -2.620 1.00 0.00 O ATOM 0 H TYR A 27 -0.066 -9.067 0.468 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.918 -11.743 -0.055 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.797 -10.429 2.076 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.518 -12.158 2.003 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.007 -9.268 0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.627 -13.550 0.366 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.688 -9.498 -1.636 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.357 -13.781 -1.401 1.00 0.00 H new ATOM 0 HH TYR A 27 4.727 -12.731 -2.806 1.00 0.00 H new ATOM 398 N TYR A 28 -2.455 -10.154 2.343 1.00 0.00 N ATOM 399 CA TYR A 28 -3.676 -10.222 3.134 1.00 0.00 C ATOM 400 C TYR A 28 -4.872 -10.320 2.186 1.00 0.00 C ATOM 401 O TYR A 28 -5.653 -11.265 2.276 1.00 0.00 O ATOM 402 CB TYR A 28 -3.804 -9.003 4.053 1.00 0.00 C ATOM 403 CG TYR A 28 -2.751 -8.892 5.140 1.00 0.00 C ATOM 404 CD1 TYR A 28 -1.499 -8.318 4.857 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.074 -9.235 6.465 1.00 0.00 C ATOM 406 CE1 TYR A 28 -0.600 -8.033 5.898 1.00 0.00 C ATOM 407 CE2 TYR A 28 -2.174 -8.954 7.506 1.00 0.00 C ATOM 408 CZ TYR A 28 -0.948 -8.331 7.226 1.00 0.00 C ATOM 409 OH TYR A 28 -0.105 -8.009 8.250 1.00 0.00 O ATOM 0 H TYR A 28 -2.027 -9.228 2.318 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.645 -11.105 3.773 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.765 -8.102 3.440 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.787 -9.026 4.524 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.228 -8.095 3.836 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -4.016 -9.716 6.683 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.358 -7.585 5.678 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.426 -9.218 8.523 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.092 -7.036 8.370 1.00 0.00 H new ATOM 419 N GLN A 29 -4.997 -9.356 1.266 1.00 0.00 N ATOM 420 CA GLN A 29 -5.955 -9.391 0.170 1.00 0.00 C ATOM 421 C GLN A 29 -5.404 -8.543 -0.970 1.00 0.00 C ATOM 422 O GLN A 29 -4.763 -7.529 -0.707 1.00 0.00 O ATOM 423 CB GLN A 29 -7.367 -8.957 0.604 1.00 0.00 C ATOM 424 CG GLN A 29 -7.591 -7.444 0.765 1.00 0.00 C ATOM 425 CD GLN A 29 -6.829 -6.821 1.931 1.00 0.00 C ATOM 426 OE1 GLN A 29 -6.470 -7.496 2.891 1.00 0.00 O ATOM 427 NE2 GLN A 29 -6.609 -5.509 1.872 1.00 0.00 N ATOM 0 H GLN A 29 -4.420 -8.515 1.269 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.077 -10.419 -0.172 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.082 -9.333 -0.128 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.598 -9.441 1.553 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.295 -6.944 -0.157 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.656 -7.258 0.901 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.920 -4.976 1.060 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.130 -5.037 2.639 1.00 0.00 H new ATOM 436 N SER A 30 -5.632 -8.990 -2.211 1.00 0.00 N ATOM 437 CA SER A 30 -4.946 -8.555 -3.420 1.00 0.00 C ATOM 438 C SER A 30 -4.742 -7.044 -3.531 1.00 0.00 C ATOM 439 O SER A 30 -3.653 -6.622 -3.918 1.00 0.00 O ATOM 440 CB SER A 30 -5.696 -9.091 -4.642 1.00 0.00 C ATOM 441 OG SER A 30 -5.841 -10.491 -4.532 1.00 0.00 O ATOM 0 H SER A 30 -6.338 -9.701 -2.402 1.00 0.00 H new ATOM 0 HA SER A 30 -3.939 -8.968 -3.370 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.675 -8.619 -4.716 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.152 -8.842 -5.553 1.00 0.00 H new ATOM 0 HG SER A 30 -6.323 -10.832 -5.314 1.00 0.00 H new ATOM 447 N CYS A 31 -5.778 -6.250 -3.220 1.00 0.00 N ATOM 448 CA CYS A 31 -5.807 -4.799 -3.387 1.00 0.00 C ATOM 449 C CYS A 31 -5.186 -4.364 -4.717 1.00 0.00 C ATOM 450 O CYS A 31 -4.408 -3.415 -4.779 1.00 0.00 O ATOM 451 CB CYS A 31 -5.251 -4.074 -2.149 1.00 0.00 C ATOM 452 SG CYS A 31 -3.604 -4.532 -1.539 1.00 0.00 S ATOM 0 H CYS A 31 -6.646 -6.619 -2.832 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.848 -4.484 -3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.237 -3.007 -2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.959 -4.222 -1.333 1.00 0.00 H new ATOM 457 N CYS A 32 -5.565 -5.062 -5.793 1.00 0.00 N ATOM 458 CA CYS A 32 -5.140 -4.757 -7.149 1.00 0.00 C ATOM 459 C CYS A 32 -6.235 -5.143 -8.140 1.00 0.00 C ATOM 460 O CYS A 32 -6.811 -4.281 -8.799 1.00 0.00 O ATOM 461 CB CYS A 32 -3.819 -5.463 -7.464 1.00 0.00 C ATOM 462 SG CYS A 32 -3.126 -4.946 -9.056 1.00 0.00 S ATOM 0 H CYS A 32 -6.187 -5.868 -5.737 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.970 -3.684 -7.240 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.100 -5.254 -6.672 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.979 -6.541 -7.473 1.00 0.00 H new ATOM 467 N THR A 33 -6.513 -6.445 -8.248 1.00 0.00 N ATOM 468 CA THR A 33 -7.503 -6.996 -9.159 1.00 0.00 C ATOM 469 C THR A 33 -8.907 -6.744 -8.609 1.00 0.00 C ATOM 470 O THR A 33 -9.771 -6.224 -9.312 1.00 0.00 O ATOM 471 CB THR A 33 -7.229 -8.497 -9.330 1.00 0.00 C ATOM 472 OG1 THR A 33 -7.053 -9.100 -8.062 1.00 0.00 O ATOM 473 CG2 THR A 33 -5.964 -8.724 -10.164 1.00 0.00 C ATOM 0 H THR A 33 -6.042 -7.156 -7.689 1.00 0.00 H new ATOM 0 HA THR A 33 -7.437 -6.513 -10.134 1.00 0.00 H new ATOM 0 HB THR A 33 -8.082 -8.943 -9.842 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.880 -10.058 -8.176 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.787 -9.794 -10.273 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.092 -8.275 -11.149 1.00 0.00 H new ATOM 0 HG23 THR A 33 -5.111 -8.265 -9.664 1.00 0.00 H new ATOM 481 N ASP A 34 -9.107 -7.113 -7.342 1.00 0.00 N ATOM 482 CA ASP A 34 -10.303 -6.865 -6.554 1.00 0.00 C ATOM 483 C ASP A 34 -10.700 -5.384 -6.570 1.00 0.00 C ATOM 484 O ASP A 34 -11.844 -5.061 -6.883 1.00 0.00 O ATOM 485 CB ASP A 34 -10.103 -7.415 -5.129 1.00 0.00 C ATOM 486 CG ASP A 34 -8.842 -6.936 -4.397 1.00 0.00 C ATOM 487 OD1 ASP A 34 -8.004 -6.264 -5.036 1.00 0.00 O ATOM 488 OD2 ASP A 34 -8.710 -7.283 -3.204 1.00 0.00 O ATOM 0 H ASP A 34 -8.396 -7.620 -6.815 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.142 -7.395 -7.005 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.972 -7.144 -4.530 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.078 -8.504 -5.181 1.00 0.00 H new ATOM 493 N TYR A 35 -9.760 -4.492 -6.245 1.00 0.00 N ATOM 494 CA TYR A 35 -9.944 -3.047 -6.234 1.00 0.00 C ATOM 495 C TYR A 35 -8.568 -2.391 -6.200 1.00 0.00 C ATOM 496 O TYR A 35 -7.568 -3.076 -6.015 1.00 0.00 O ATOM 497 CB TYR A 35 -10.776 -2.625 -5.013 1.00 0.00 C ATOM 498 CG TYR A 35 -10.177 -3.037 -3.680 1.00 0.00 C ATOM 499 CD1 TYR A 35 -9.247 -2.206 -3.028 1.00 0.00 C ATOM 500 CD2 TYR A 35 -10.532 -4.271 -3.106 1.00 0.00 C ATOM 501 CE1 TYR A 35 -8.667 -2.615 -1.817 1.00 0.00 C ATOM 502 CE2 TYR A 35 -9.943 -4.682 -1.901 1.00 0.00 C ATOM 503 CZ TYR A 35 -9.012 -3.856 -1.256 1.00 0.00 C ATOM 504 OH TYR A 35 -8.457 -4.252 -0.077 1.00 0.00 O ATOM 0 H TYR A 35 -8.817 -4.772 -5.973 1.00 0.00 H new ATOM 0 HA TYR A 35 -10.482 -2.730 -7.127 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -10.896 -1.542 -5.026 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -11.773 -3.057 -5.100 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -8.979 -1.253 -3.460 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -11.259 -4.903 -3.594 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -7.955 -1.975 -1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -10.207 -5.636 -1.470 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.859 -3.550 0.255 1.00 0.00 H new ATOM 514 N THR A 36 -8.506 -1.063 -6.347 1.00 0.00 N ATOM 515 CA THR A 36 -7.271 -0.315 -6.160 1.00 0.00 C ATOM 516 C THR A 36 -7.615 1.052 -5.579 1.00 0.00 C ATOM 517 O THR A 36 -8.444 1.770 -6.136 1.00 0.00 O ATOM 518 CB THR A 36 -6.500 -0.184 -7.482 1.00 0.00 C ATOM 519 OG1 THR A 36 -6.491 -1.408 -8.185 1.00 0.00 O ATOM 520 CG2 THR A 36 -5.052 0.242 -7.221 1.00 0.00 C ATOM 0 H THR A 36 -9.308 -0.485 -6.597 1.00 0.00 H new ATOM 0 HA THR A 36 -6.620 -0.848 -5.467 1.00 0.00 H new ATOM 0 HB THR A 36 -7.005 0.574 -8.081 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.996 -1.300 -9.024 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.522 0.329 -8.169 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.042 1.205 -6.710 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.560 -0.505 -6.598 1.00 0.00 H new ATOM 528 N ALA A 37 -6.981 1.395 -4.454 1.00 0.00 N ATOM 529 CA ALA A 37 -7.166 2.655 -3.750 1.00 0.00 C ATOM 530 C ALA A 37 -6.088 2.769 -2.676 1.00 0.00 C ATOM 531 O ALA A 37 -5.300 3.712 -2.676 1.00 0.00 O ATOM 532 CB ALA A 37 -8.563 2.721 -3.121 1.00 0.00 C ATOM 0 H ALA A 37 -6.306 0.781 -3.999 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.080 3.486 -4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.683 3.670 -2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.318 2.639 -3.903 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -8.683 1.900 -2.414 1.00 0.00 H new ATOM 538 N GLU A 38 -6.062 1.786 -1.772 1.00 0.00 N ATOM 539 CA GLU A 38 -5.099 1.663 -0.694 1.00 0.00 C ATOM 540 C GLU A 38 -5.092 0.203 -0.242 1.00 0.00 C ATOM 541 O GLU A 38 -5.631 -0.654 -0.941 1.00 0.00 O ATOM 542 CB GLU A 38 -5.452 2.638 0.441 1.00 0.00 C ATOM 543 CG GLU A 38 -6.825 2.354 1.061 1.00 0.00 C ATOM 544 CD GLU A 38 -7.109 3.311 2.211 1.00 0.00 C ATOM 545 OE1 GLU A 38 -6.352 3.250 3.204 1.00 0.00 O ATOM 546 OE2 GLU A 38 -8.104 4.059 2.094 1.00 0.00 O ATOM 0 H GLU A 38 -6.743 1.027 -1.779 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.095 1.930 -1.023 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.688 2.578 1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.436 3.658 0.056 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.600 2.453 0.300 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.861 1.326 1.421 1.00 0.00 H new ATOM 553 N CYS A 39 -4.501 -0.081 0.924 1.00 0.00 N ATOM 554 CA CYS A 39 -4.450 -1.425 1.469 1.00 0.00 C ATOM 555 C CYS A 39 -5.852 -1.948 1.762 1.00 0.00 C ATOM 556 O CYS A 39 -6.358 -2.792 1.028 1.00 0.00 O ATOM 557 CB CYS A 39 -3.566 -1.457 2.722 1.00 0.00 C ATOM 558 SG CYS A 39 -3.594 -3.030 3.623 1.00 0.00 S ATOM 0 H CYS A 39 -4.047 0.620 1.509 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.006 -2.086 0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.539 -1.237 2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.884 -0.661 3.396 1.00 0.00 H new ATOM 563 N LYS A 40 -6.464 -1.467 2.848 1.00 0.00 N ATOM 564 CA LYS A 40 -7.736 -1.969 3.340 1.00 0.00 C ATOM 565 C LYS A 40 -8.868 -1.697 2.341 1.00 0.00 C ATOM 566 O LYS A 40 -8.810 -0.695 1.627 1.00 0.00 O ATOM 567 CB LYS A 40 -8.007 -1.345 4.716 1.00 0.00 C ATOM 568 CG LYS A 40 -8.221 0.175 4.667 1.00 0.00 C ATOM 569 CD LYS A 40 -9.707 0.558 4.637 1.00 0.00 C ATOM 570 CE LYS A 40 -9.894 1.940 4.006 1.00 0.00 C ATOM 571 NZ LYS A 40 -9.830 1.874 2.535 1.00 0.00 N ATOM 0 H LYS A 40 -6.080 -0.709 3.412 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.690 -3.053 3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.889 -1.814 5.152 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.169 -1.565 5.377 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.748 0.634 5.536 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.727 0.580 3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.268 -0.185 4.071 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.109 0.557 5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.855 2.354 4.311 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.124 2.617 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.505 2.788 2.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.166 1.127 2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.775 1.661 2.156 1.00 0.00 H new ATOM 585 N PRO A 41 -9.899 -2.557 2.288 1.00 0.00 N ATOM 586 CA PRO A 41 -11.050 -2.391 1.412 1.00 0.00 C ATOM 587 C PRO A 41 -11.947 -1.248 1.906 1.00 0.00 C ATOM 588 O PRO A 41 -11.675 -0.089 1.596 1.00 0.00 O ATOM 589 CB PRO A 41 -11.734 -3.764 1.391 1.00 0.00 C ATOM 590 CG PRO A 41 -11.390 -4.364 2.754 1.00 0.00 C ATOM 591 CD PRO A 41 -9.991 -3.811 3.021 1.00 0.00 C ATOM 0 HA PRO A 41 -10.783 -2.096 0.397 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -12.812 -3.672 1.255 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.362 -4.384 0.576 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -12.100 -4.057 3.522 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -11.397 -5.454 2.730 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -9.834 -3.650 4.088 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -9.226 -4.513 2.688 1.00 0.00 H new ATOM 599 N GLN A 42 -13.007 -1.555 2.665 1.00 0.00 N ATOM 600 CA GLN A 42 -13.915 -0.571 3.231 1.00 0.00 C ATOM 601 C GLN A 42 -13.460 -0.248 4.652 1.00 0.00 C ATOM 602 O GLN A 42 -12.926 0.831 4.899 1.00 0.00 O ATOM 603 CB GLN A 42 -15.352 -1.109 3.172 1.00 0.00 C ATOM 604 CG GLN A 42 -16.359 -0.094 3.726 1.00 0.00 C ATOM 605 CD GLN A 42 -17.789 -0.607 3.592 1.00 0.00 C ATOM 606 OE1 GLN A 42 -18.559 -0.102 2.778 1.00 0.00 O ATOM 607 NE2 GLN A 42 -18.151 -1.610 4.394 1.00 0.00 N ATOM 0 H GLN A 42 -13.255 -2.515 2.903 1.00 0.00 H new ATOM 0 HA GLN A 42 -13.900 0.357 2.659 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -15.608 -1.351 2.140 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -15.418 -2.036 3.742 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -16.138 0.106 4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -16.257 0.851 3.193 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -17.481 -2.001 5.056 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -19.098 -1.986 4.345 1.00 0.00 H new ATOM 616 N VAL A 43 -13.663 -1.190 5.577 1.00 0.00 N ATOM 617 CA VAL A 43 -13.239 -1.066 6.961 1.00 0.00 C ATOM 618 C VAL A 43 -11.749 -1.387 7.063 1.00 0.00 C ATOM 619 O VAL A 43 -11.232 -2.175 6.271 1.00 0.00 O ATOM 620 CB VAL A 43 -14.086 -1.972 7.870 1.00 0.00 C ATOM 621 CG1 VAL A 43 -15.565 -1.575 7.800 1.00 0.00 C ATOM 622 CG2 VAL A 43 -13.939 -3.465 7.548 1.00 0.00 C ATOM 0 H VAL A 43 -14.135 -2.072 5.375 1.00 0.00 H new ATOM 0 HA VAL A 43 -13.393 -0.042 7.302 1.00 0.00 H new ATOM 0 HB VAL A 43 -13.706 -1.823 8.881 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -16.148 -2.228 8.450 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -15.680 -0.541 8.126 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -15.920 -1.673 6.774 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -14.563 -4.047 8.226 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -14.252 -3.648 6.520 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -12.897 -3.762 7.668 1.00 0.00 H new ATOM 632 N THR A 44 -11.062 -0.771 8.030 1.00 0.00 N ATOM 633 CA THR A 44 -9.644 -1.007 8.247 1.00 0.00 C ATOM 634 C THR A 44 -9.439 -2.295 9.039 1.00 0.00 C ATOM 635 O THR A 44 -10.144 -2.553 10.014 1.00 0.00 O ATOM 636 CB THR A 44 -8.970 0.205 8.912 1.00 0.00 C ATOM 637 OG1 THR A 44 -7.569 0.010 8.936 1.00 0.00 O ATOM 638 CG2 THR A 44 -9.462 0.489 10.335 1.00 0.00 C ATOM 0 H THR A 44 -11.476 -0.100 8.677 1.00 0.00 H new ATOM 0 HA THR A 44 -9.158 -1.135 7.280 1.00 0.00 H new ATOM 0 HB THR A 44 -9.241 1.073 8.310 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.358 -0.781 9.474 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.939 1.358 10.734 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.534 0.687 10.317 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.264 -0.376 10.968 1.00 0.00 H new ATOM 646 N ARG A 45 -8.442 -3.081 8.627 1.00 0.00 N ATOM 647 CA ARG A 45 -7.877 -4.141 9.441 1.00 0.00 C ATOM 648 C ARG A 45 -6.901 -3.491 10.420 1.00 0.00 C ATOM 649 O ARG A 45 -6.280 -2.481 10.086 1.00 0.00 O ATOM 650 CB ARG A 45 -7.166 -5.142 8.521 1.00 0.00 C ATOM 651 CG ARG A 45 -6.431 -6.243 9.298 1.00 0.00 C ATOM 652 CD ARG A 45 -5.844 -7.317 8.377 1.00 0.00 C ATOM 653 NE ARG A 45 -4.969 -6.736 7.347 1.00 0.00 N ATOM 654 CZ ARG A 45 -5.296 -6.521 6.062 1.00 0.00 C ATOM 655 NH1 ARG A 45 -6.529 -6.784 5.605 1.00 0.00 N ATOM 656 NH2 ARG A 45 -4.369 -6.038 5.226 1.00 0.00 N ATOM 0 H ARG A 45 -8.005 -2.993 7.709 1.00 0.00 H new ATOM 0 HA ARG A 45 -8.642 -4.681 9.999 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -7.897 -5.600 7.855 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.453 -4.608 7.893 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.630 -5.795 9.886 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -7.121 -6.709 10.002 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.279 -8.035 8.971 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.654 -7.867 7.898 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.027 -6.472 7.635 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.239 -7.154 6.237 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.757 -6.614 4.626 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.429 -5.838 5.567 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.603 -5.870 4.248 1.00 0.00 H new ATOM 670 N GLY A 46 -6.743 -4.082 11.608 1.00 0.00 N ATOM 671 CA GLY A 46 -5.677 -3.728 12.533 1.00 0.00 C ATOM 672 C GLY A 46 -4.395 -4.417 12.075 1.00 0.00 C ATOM 673 O GLY A 46 -3.926 -5.353 12.719 1.00 0.00 O ATOM 0 H GLY A 46 -7.356 -4.821 11.951 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.539 -2.647 12.557 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.934 -4.039 13.545 1.00 0.00 H new ATOM 677 N ASP A 47 -3.864 -3.977 10.928 1.00 0.00 N ATOM 678 CA ASP A 47 -2.776 -4.650 10.237 1.00 0.00 C ATOM 679 C ASP A 47 -1.471 -4.492 11.017 1.00 0.00 C ATOM 680 O ASP A 47 -1.275 -3.491 11.708 1.00 0.00 O ATOM 681 CB ASP A 47 -2.657 -4.082 8.820 1.00 0.00 C ATOM 682 CG ASP A 47 -1.772 -4.937 7.922 1.00 0.00 C ATOM 683 OD1 ASP A 47 -0.537 -4.867 8.089 1.00 0.00 O ATOM 684 OD2 ASP A 47 -2.353 -5.639 7.068 1.00 0.00 O ATOM 0 H ASP A 47 -4.187 -3.133 10.454 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.985 -5.718 10.168 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.650 -4.005 8.378 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.251 -3.072 8.870 1.00 0.00 H new ATOM 689 N VAL A 48 -0.583 -5.483 10.889 1.00 0.00 N ATOM 690 CA VAL A 48 0.726 -5.496 11.526 1.00 0.00 C ATOM 691 C VAL A 48 1.513 -4.252 11.117 1.00 0.00 C ATOM 692 O VAL A 48 2.098 -3.583 11.967 1.00 0.00 O ATOM 693 CB VAL A 48 1.475 -6.783 11.136 1.00 0.00 C ATOM 694 CG1 VAL A 48 2.894 -6.806 11.721 1.00 0.00 C ATOM 695 CG2 VAL A 48 0.720 -8.025 11.628 1.00 0.00 C ATOM 0 H VAL A 48 -0.764 -6.314 10.326 1.00 0.00 H new ATOM 0 HA VAL A 48 0.610 -5.481 12.610 1.00 0.00 H new ATOM 0 HB VAL A 48 1.537 -6.796 10.048 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.394 -7.728 11.426 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.457 -5.952 11.345 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.840 -6.754 12.808 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.269 -8.922 11.341 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.628 -7.988 12.713 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.273 -8.048 11.180 1.00 0.00 H new ATOM 705 N PHE A 49 1.521 -3.939 9.817 1.00 0.00 N ATOM 706 CA PHE A 49 2.334 -2.874 9.253 1.00 0.00 C ATOM 707 C PHE A 49 1.557 -1.558 9.214 1.00 0.00 C ATOM 708 O PHE A 49 1.669 -0.819 8.238 1.00 0.00 O ATOM 709 CB PHE A 49 2.803 -3.290 7.854 1.00 0.00 C ATOM 710 CG PHE A 49 3.509 -4.632 7.823 1.00 0.00 C ATOM 711 CD1 PHE A 49 4.857 -4.722 8.211 1.00 0.00 C ATOM 712 CD2 PHE A 49 2.800 -5.798 7.480 1.00 0.00 C ATOM 713 CE1 PHE A 49 5.498 -5.972 8.237 1.00 0.00 C ATOM 714 CE2 PHE A 49 3.439 -7.047 7.515 1.00 0.00 C ATOM 715 CZ PHE A 49 4.789 -7.134 7.891 1.00 0.00 C ATOM 0 H PHE A 49 0.954 -4.428 9.125 1.00 0.00 H new ATOM 0 HA PHE A 49 3.208 -2.710 9.884 1.00 0.00 H new ATOM 0 HB2 PHE A 49 1.941 -3.327 7.187 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.476 -2.526 7.464 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.400 -3.831 8.489 1.00 0.00 H new ATOM 0 HD2 PHE A 49 1.762 -5.732 7.189 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.537 -6.039 8.523 1.00 0.00 H new ATOM 0 HE2 PHE A 49 2.893 -7.941 7.253 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.282 -8.095 7.914 1.00 0.00 H new ATOM 725 N THR A 50 0.793 -1.263 10.275 1.00 0.00 N ATOM 726 CA THR A 50 0.062 -0.015 10.474 1.00 0.00 C ATOM 727 C THR A 50 -0.661 0.438 9.199 1.00 0.00 C ATOM 728 O THR A 50 -0.334 1.477 8.626 1.00 0.00 O ATOM 729 CB THR A 50 0.995 1.066 11.044 1.00 0.00 C ATOM 730 OG1 THR A 50 2.086 1.307 10.180 1.00 0.00 O ATOM 731 CG2 THR A 50 1.536 0.661 12.420 1.00 0.00 C ATOM 0 H THR A 50 0.666 -1.918 11.047 1.00 0.00 H new ATOM 0 HA THR A 50 -0.723 -0.192 11.210 1.00 0.00 H new ATOM 0 HB THR A 50 0.403 1.976 11.141 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.662 1.999 10.566 1.00 0.00 H new ATOM 0 HG21 THR A 50 2.193 1.445 12.798 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.705 0.520 13.111 1.00 0.00 H new ATOM 0 HG23 THR A 50 2.096 -0.270 12.331 1.00 0.00 H new ATOM 739 N MET A 51 -1.640 -0.359 8.760 1.00 0.00 N ATOM 740 CA MET A 51 -2.428 -0.103 7.563 1.00 0.00 C ATOM 741 C MET A 51 -3.755 -0.859 7.655 1.00 0.00 C ATOM 742 O MET A 51 -4.339 -1.206 6.629 1.00 0.00 O ATOM 743 CB MET A 51 -1.617 -0.455 6.305 1.00 0.00 C ATOM 744 CG MET A 51 -1.164 -1.919 6.247 1.00 0.00 C ATOM 745 SD MET A 51 -0.158 -2.288 4.787 1.00 0.00 S ATOM 746 CE MET A 51 -0.070 -4.092 4.878 1.00 0.00 C ATOM 0 H MET A 51 -1.908 -1.217 9.241 1.00 0.00 H new ATOM 0 HA MET A 51 -2.666 0.958 7.487 1.00 0.00 H new ATOM 0 HB2 MET A 51 -2.219 -0.236 5.423 1.00 0.00 H new ATOM 0 HB3 MET A 51 -0.739 0.189 6.259 1.00 0.00 H new ATOM 0 HG2 MET A 51 -0.592 -2.153 7.145 1.00 0.00 H new ATOM 0 HG3 MET A 51 -2.041 -2.566 6.251 1.00 0.00 H new ATOM 0 HE1 MET A 51 0.459 -4.475 4.005 1.00 0.00 H new ATOM 0 HE2 MET A 51 0.463 -4.385 5.782 1.00 0.00 H new ATOM 0 HE3 MET A 51 -1.079 -4.505 4.901 1.00 0.00 H new TER 756 MET A 51 HETATM 757 O OH A 52 -4.211 -1.090 8.920 1.00 0.00 O