USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 294 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 11 CYS SG : rot 174:sc= 1.1 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0.262 K(o=-0.99,f=-2.3) USER MOD Set 1.3: A 30 THR OG1 : rot 45:sc= 1.36 USER MOD Set 1.4: A 31 CYS SG : rot -134:sc= 0.565 USER MOD Set 1.5: A 34 CYS SG : rot 142:sc= -4.27! USER MOD Set 2.1: A 23 CYS SG : rot -152:sc= -0.996! USER MOD Set 2.2: A 26 CYS SG : rot -9:sc= -0.768! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0 X(o=-3.8,f=-4.2) USER MOD Set 2.4: A 43 CYS SG : rot 176:sc= -2.04! USER MOD Single : A 10 MET CE :methyl 139:sc= -5.74! (180deg=-9.99!) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -0.0206 (180deg=-0.193) USER MOD Single : A 18 LYS NZ :NH3+ 165:sc=-0.00964 (180deg=-0.151) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -130:sc= -0.112 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -117:sc= -3.47 (180deg=-6.45!) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= -0.472 (180deg=-0.542) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= -0.0801 (180deg=-0.0801) USER MOD ----------------------------------------------------------------- ATOM 97 N MET A 10 12.841 -2.055 1.556 1.00 0.00 N ATOM 98 CA MET A 10 12.521 -1.248 2.727 1.00 0.00 C ATOM 99 C MET A 10 11.772 0.019 2.327 1.00 0.00 C ATOM 100 O MET A 10 11.816 0.438 1.170 1.00 0.00 O ATOM 101 CB MET A 10 13.798 -0.881 3.485 1.00 0.00 C ATOM 102 CG MET A 10 14.681 -2.077 3.803 1.00 0.00 C ATOM 103 SD MET A 10 15.696 -1.820 5.271 1.00 0.00 S ATOM 104 CE MET A 10 14.437 -1.751 6.544 1.00 0.00 C ATOM 0 HA MET A 10 11.877 -1.839 3.379 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.369 -0.165 2.893 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.528 -0.382 4.415 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.055 -2.957 3.948 1.00 0.00 H new ATOM 0 HG3 MET A 10 15.328 -2.283 2.950 1.00 0.00 H new ATOM 0 HE1 MET A 10 14.778 -2.297 7.423 1.00 0.00 H new ATOM 0 HE2 MET A 10 14.248 -0.712 6.813 1.00 0.00 H new ATOM 0 HE3 MET A 10 13.517 -2.202 6.171 1.00 0.00 H new ATOM 114 N CYS A 11 11.084 0.623 3.289 1.00 0.00 N ATOM 115 CA CYS A 11 10.324 1.842 3.037 1.00 0.00 C ATOM 116 C CYS A 11 11.253 2.996 2.671 1.00 0.00 C ATOM 117 O CYS A 11 12.082 3.420 3.476 1.00 0.00 O ATOM 118 CB CYS A 11 9.492 2.212 4.267 1.00 0.00 C ATOM 119 SG CYS A 11 8.378 3.630 4.010 1.00 0.00 S ATOM 0 H CYS A 11 11.037 0.288 4.251 1.00 0.00 H new ATOM 0 HA CYS A 11 9.655 1.657 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.899 1.347 4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.165 2.438 5.094 1.00 0.00 H new ATOM 0 HG CYS A 11 7.624 3.785 5.057 1.00 0.00 H new ATOM 124 N LYS A 12 11.107 3.501 1.451 1.00 0.00 N ATOM 125 CA LYS A 12 11.930 4.608 0.977 1.00 0.00 C ATOM 126 C LYS A 12 12.179 5.618 2.093 1.00 0.00 C ATOM 127 O LYS A 12 13.306 6.069 2.293 1.00 0.00 O ATOM 128 CB LYS A 12 11.257 5.299 -0.210 1.00 0.00 C ATOM 129 CG LYS A 12 11.287 4.479 -1.489 1.00 0.00 C ATOM 130 CD LYS A 12 10.435 5.111 -2.577 1.00 0.00 C ATOM 131 CE LYS A 12 10.298 4.192 -3.781 1.00 0.00 C ATOM 132 NZ LYS A 12 9.477 2.989 -3.470 1.00 0.00 N ATOM 0 H LYS A 12 10.426 3.161 0.772 1.00 0.00 H new ATOM 0 HA LYS A 12 12.890 4.203 0.657 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.221 5.517 0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.749 6.255 -0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.315 4.386 -1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.928 3.470 -1.284 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.447 5.341 -2.179 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.881 6.056 -2.888 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.842 4.740 -4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.288 3.880 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.194 2.523 -4.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.035 2.327 -2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.628 3.275 -2.943 1.00 0.00 H new ATOM 146 N GLU A 13 11.120 5.966 2.817 1.00 0.00 N ATOM 147 CA GLU A 13 11.225 6.922 3.913 1.00 0.00 C ATOM 148 C GLU A 13 12.100 6.370 5.034 1.00 0.00 C ATOM 149 O GLU A 13 13.109 6.972 5.403 1.00 0.00 O ATOM 150 CB GLU A 13 9.836 7.264 4.456 1.00 0.00 C ATOM 151 CG GLU A 13 9.010 8.125 3.515 1.00 0.00 C ATOM 152 CD GLU A 13 7.816 8.759 4.202 1.00 0.00 C ATOM 153 OE1 GLU A 13 7.958 9.185 5.367 1.00 0.00 O ATOM 154 OE2 GLU A 13 6.739 8.829 3.573 1.00 0.00 O ATOM 0 H GLU A 13 10.180 5.600 2.664 1.00 0.00 H new ATOM 0 HA GLU A 13 11.689 7.829 3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.296 6.339 4.657 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.945 7.783 5.408 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.642 8.908 3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.663 7.515 2.681 1.00 0.00 H new ATOM 161 N HIS A 14 11.706 5.221 5.573 1.00 0.00 N ATOM 162 CA HIS A 14 12.454 4.586 6.653 1.00 0.00 C ATOM 163 C HIS A 14 13.279 3.415 6.127 1.00 0.00 C ATOM 164 O HIS A 14 12.741 2.347 5.837 1.00 0.00 O ATOM 165 CB HIS A 14 11.501 4.104 7.747 1.00 0.00 C ATOM 166 CG HIS A 14 10.493 5.132 8.159 1.00 0.00 C ATOM 167 ND1 HIS A 14 9.275 5.286 7.531 1.00 0.00 N ATOM 168 CD2 HIS A 14 10.526 6.060 9.144 1.00 0.00 C ATOM 169 CE1 HIS A 14 8.604 6.265 8.110 1.00 0.00 C ATOM 170 NE2 HIS A 14 9.341 6.752 9.092 1.00 0.00 N ATOM 0 H HIS A 14 10.873 4.710 5.280 1.00 0.00 H new ATOM 0 HA HIS A 14 13.134 5.326 7.075 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.978 3.215 7.396 1.00 0.00 H new ATOM 0 HB3 HIS A 14 12.083 3.808 8.620 1.00 0.00 H new ATOM 0 HD2 HIS A 14 11.334 6.225 9.841 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.620 6.609 7.828 1.00 0.00 H new ATOM 0 HE2 HIS A 14 9.074 7.517 9.711 1.00 0.00 H new ATOM 178 N GLU A 15 14.586 3.624 6.008 1.00 0.00 N ATOM 179 CA GLU A 15 15.483 2.586 5.516 1.00 0.00 C ATOM 180 C GLU A 15 15.986 1.713 6.662 1.00 0.00 C ATOM 181 O GLU A 15 16.791 0.804 6.458 1.00 0.00 O ATOM 182 CB GLU A 15 16.669 3.212 4.780 1.00 0.00 C ATOM 183 CG GLU A 15 17.709 3.820 5.706 1.00 0.00 C ATOM 184 CD GLU A 15 19.029 4.085 5.008 1.00 0.00 C ATOM 185 OE1 GLU A 15 19.838 3.141 4.890 1.00 0.00 O ATOM 186 OE2 GLU A 15 19.252 5.236 4.579 1.00 0.00 O ATOM 0 H GLU A 15 15.047 4.502 6.246 1.00 0.00 H new ATOM 0 HA GLU A 15 14.924 1.958 4.822 1.00 0.00 H new ATOM 0 HB2 GLU A 15 17.146 2.450 4.163 1.00 0.00 H new ATOM 0 HB3 GLU A 15 16.300 3.984 4.105 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.324 4.755 6.114 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.876 3.149 6.549 1.00 0.00 H new ATOM 193 N ASP A 16 15.506 1.997 7.868 1.00 0.00 N ATOM 194 CA ASP A 16 15.906 1.239 9.048 1.00 0.00 C ATOM 195 C ASP A 16 14.921 0.107 9.325 1.00 0.00 C ATOM 196 O ASP A 16 15.317 -1.048 9.482 1.00 0.00 O ATOM 197 CB ASP A 16 15.999 2.160 10.265 1.00 0.00 C ATOM 198 CG ASP A 16 17.268 2.989 10.268 1.00 0.00 C ATOM 199 OD1 ASP A 16 18.304 2.485 10.749 1.00 0.00 O ATOM 200 OD2 ASP A 16 17.225 4.143 9.791 1.00 0.00 O ATOM 0 H ASP A 16 14.840 2.746 8.054 1.00 0.00 H new ATOM 0 HA ASP A 16 16.887 0.805 8.856 1.00 0.00 H new ATOM 0 HB2 ASP A 16 15.135 2.824 10.281 1.00 0.00 H new ATOM 0 HB3 ASP A 16 15.958 1.561 11.175 1.00 0.00 H new ATOM 205 N GLU A 17 13.638 0.447 9.385 1.00 0.00 N ATOM 206 CA GLU A 17 12.598 -0.541 9.646 1.00 0.00 C ATOM 207 C GLU A 17 12.094 -1.157 8.344 1.00 0.00 C ATOM 208 O GLU A 17 11.928 -0.465 7.339 1.00 0.00 O ATOM 209 CB GLU A 17 11.433 0.099 10.404 1.00 0.00 C ATOM 210 CG GLU A 17 10.605 1.051 9.556 1.00 0.00 C ATOM 211 CD GLU A 17 9.461 1.676 10.330 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.497 0.951 10.655 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.529 2.891 10.611 1.00 0.00 O ATOM 0 H GLU A 17 13.294 1.398 9.257 1.00 0.00 H new ATOM 0 HA GLU A 17 13.030 -1.332 10.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.785 -0.688 10.789 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.824 0.640 11.266 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.249 1.839 9.167 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.206 0.513 8.696 1.00 0.00 H new ATOM 220 N LYS A 18 11.854 -2.464 8.369 1.00 0.00 N ATOM 221 CA LYS A 18 11.369 -3.176 7.192 1.00 0.00 C ATOM 222 C LYS A 18 9.889 -2.891 6.956 1.00 0.00 C ATOM 223 O LYS A 18 9.196 -2.385 7.839 1.00 0.00 O ATOM 224 CB LYS A 18 11.590 -4.681 7.354 1.00 0.00 C ATOM 225 CG LYS A 18 13.016 -5.120 7.074 1.00 0.00 C ATOM 226 CD LYS A 18 13.913 -4.907 8.282 1.00 0.00 C ATOM 227 CE LYS A 18 13.691 -5.981 9.337 1.00 0.00 C ATOM 228 NZ LYS A 18 14.241 -7.298 8.911 1.00 0.00 N ATOM 0 H LYS A 18 11.988 -3.052 9.192 1.00 0.00 H new ATOM 0 HA LYS A 18 11.931 -2.824 6.327 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.322 -4.972 8.370 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.916 -5.213 6.682 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.025 -6.173 6.794 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.409 -4.561 6.225 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.957 -4.914 7.968 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.717 -3.925 8.714 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.162 -5.676 10.271 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.624 -6.080 9.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.303 -7.931 9.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.615 -7.720 8.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.189 -7.163 8.506 1.00 0.00 H new ATOM 242 N ILE A 19 9.411 -3.220 5.760 1.00 0.00 N ATOM 243 CA ILE A 19 8.013 -3.002 5.410 1.00 0.00 C ATOM 244 C ILE A 19 7.088 -3.817 6.308 1.00 0.00 C ATOM 245 O ILE A 19 7.141 -5.046 6.318 1.00 0.00 O ATOM 246 CB ILE A 19 7.737 -3.369 3.940 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.620 -2.534 3.009 1.00 0.00 C ATOM 248 CG2 ILE A 19 6.267 -3.163 3.610 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.542 -1.047 3.276 1.00 0.00 C ATOM 0 H ILE A 19 9.971 -3.638 5.018 1.00 0.00 H new ATOM 0 HA ILE A 19 7.813 -1.940 5.555 1.00 0.00 H new ATOM 0 HB ILE A 19 7.978 -4.422 3.792 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.655 -2.860 3.114 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.328 -2.725 1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.088 -3.427 2.568 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.657 -3.796 4.254 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.001 -2.118 3.771 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.193 -0.518 2.580 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.515 -0.707 3.143 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.862 -0.844 4.298 1.00 0.00 H new ATOM 261 N ASN A 20 6.239 -3.123 7.059 1.00 0.00 N ATOM 262 CA ASN A 20 5.300 -3.782 7.959 1.00 0.00 C ATOM 263 C ASN A 20 3.972 -4.052 7.258 1.00 0.00 C ATOM 264 O ASN A 20 3.388 -5.126 7.405 1.00 0.00 O ATOM 265 CB ASN A 20 5.068 -2.924 9.204 1.00 0.00 C ATOM 266 CG ASN A 20 6.096 -3.187 10.288 1.00 0.00 C ATOM 267 OD1 ASN A 20 6.194 -4.298 10.809 1.00 0.00 O ATOM 268 ND2 ASN A 20 6.867 -2.162 10.633 1.00 0.00 N ATOM 0 H ASN A 20 6.182 -2.105 7.062 1.00 0.00 H new ATOM 0 HA ASN A 20 5.732 -4.737 8.259 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.098 -1.870 8.926 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.071 -3.122 9.597 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.576 -2.278 11.357 1.00 0.00 H new ATOM 0 HD22 ASN A 20 6.750 -1.259 10.174 1.00 0.00 H new ATOM 275 N ILE A 21 3.502 -3.070 6.496 1.00 0.00 N ATOM 276 CA ILE A 21 2.244 -3.202 5.771 1.00 0.00 C ATOM 277 C ILE A 21 2.416 -2.834 4.302 1.00 0.00 C ATOM 278 O ILE A 21 3.482 -2.381 3.885 1.00 0.00 O ATOM 279 CB ILE A 21 1.145 -2.316 6.386 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.626 -0.867 6.490 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.741 -2.845 7.754 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.519 0.117 6.796 1.00 0.00 C ATOM 0 H ILE A 21 3.973 -2.175 6.365 1.00 0.00 H new ATOM 0 HA ILE A 21 1.942 -4.247 5.848 1.00 0.00 H new ATOM 0 HB ILE A 21 0.271 -2.343 5.735 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.386 -0.800 7.269 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.104 -0.583 5.552 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.037 -2.208 8.175 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.362 -3.862 7.653 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.608 -2.845 8.415 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.933 1.124 6.855 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.231 0.079 6.006 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.056 -0.141 7.748 1.00 0.00 H new ATOM 294 N TYR A 22 1.359 -3.031 3.521 1.00 0.00 N ATOM 295 CA TYR A 22 1.393 -2.721 2.097 1.00 0.00 C ATOM 296 C TYR A 22 0.251 -1.783 1.717 1.00 0.00 C ATOM 297 O TYR A 22 -0.900 -2.001 2.096 1.00 0.00 O ATOM 298 CB TYR A 22 1.308 -4.006 1.271 1.00 0.00 C ATOM 299 CG TYR A 22 1.023 -3.767 -0.194 1.00 0.00 C ATOM 300 CD1 TYR A 22 2.057 -3.551 -1.097 1.00 0.00 C ATOM 301 CD2 TYR A 22 -0.280 -3.757 -0.676 1.00 0.00 C ATOM 302 CE1 TYR A 22 1.802 -3.331 -2.436 1.00 0.00 C ATOM 303 CE2 TYR A 22 -0.545 -3.540 -2.015 1.00 0.00 C ATOM 304 CZ TYR A 22 0.499 -3.327 -2.891 1.00 0.00 C ATOM 305 OH TYR A 22 0.241 -3.110 -4.225 1.00 0.00 O ATOM 0 H TYR A 22 0.469 -3.404 3.850 1.00 0.00 H new ATOM 0 HA TYR A 22 2.338 -2.221 1.882 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.247 -4.551 1.365 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.526 -4.643 1.685 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.078 -3.555 -0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.100 -3.922 0.007 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.618 -3.163 -3.124 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.564 -3.537 -2.373 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.726 -3.140 -4.380 1.00 0.00 H new ATOM 315 N CYS A 23 0.578 -0.738 0.964 1.00 0.00 N ATOM 316 CA CYS A 23 -0.417 0.235 0.530 1.00 0.00 C ATOM 317 C CYS A 23 -1.072 -0.203 -0.777 1.00 0.00 C ATOM 318 O CYS A 23 -0.401 -0.687 -1.689 1.00 0.00 O ATOM 319 CB CYS A 23 0.227 1.611 0.355 1.00 0.00 C ATOM 320 SG CYS A 23 -0.966 2.986 0.277 1.00 0.00 S ATOM 0 H CYS A 23 1.526 -0.543 0.641 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.187 0.297 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.914 1.787 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.822 1.608 -0.558 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.461 3.960 -0.421 1.00 0.00 H new ATOM 325 N LEU A 24 -2.386 -0.028 -0.861 1.00 0.00 N ATOM 326 CA LEU A 24 -3.133 -0.404 -2.056 1.00 0.00 C ATOM 327 C LEU A 24 -3.264 0.779 -3.011 1.00 0.00 C ATOM 328 O LEU A 24 -2.838 0.710 -4.164 1.00 0.00 O ATOM 329 CB LEU A 24 -4.521 -0.920 -1.673 1.00 0.00 C ATOM 330 CG LEU A 24 -4.568 -2.306 -1.028 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.284 -2.581 -0.261 1.00 0.00 C ATOM 332 CD2 LEU A 24 -5.776 -2.428 -0.111 1.00 0.00 C ATOM 0 H LEU A 24 -2.956 0.372 -0.116 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.584 -1.198 -2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.975 -0.206 -0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.140 -0.937 -2.570 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.662 -3.050 -1.819 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.335 -3.571 0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.436 -2.537 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.159 -1.831 0.520 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.793 -3.421 0.339 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.714 -1.675 0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.688 -2.276 -0.688 1.00 0.00 H new ATOM 344 N THR A 25 -3.854 1.865 -2.522 1.00 0.00 N ATOM 345 CA THR A 25 -4.040 3.063 -3.331 1.00 0.00 C ATOM 346 C THR A 25 -2.871 3.267 -4.288 1.00 0.00 C ATOM 347 O THR A 25 -3.016 3.117 -5.502 1.00 0.00 O ATOM 348 CB THR A 25 -4.192 4.318 -2.450 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.353 4.196 -1.620 1.00 0.00 O ATOM 350 CG2 THR A 25 -4.304 5.570 -3.306 1.00 0.00 C ATOM 0 H THR A 25 -4.211 1.940 -1.570 1.00 0.00 H new ATOM 0 HA THR A 25 -4.955 2.918 -3.905 1.00 0.00 H new ATOM 0 HB THR A 25 -3.305 4.404 -1.823 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.897 5.008 -1.696 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.410 6.443 -2.662 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.406 5.676 -3.915 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.176 5.490 -3.955 1.00 0.00 H new ATOM 358 N CYS A 26 -1.713 3.609 -3.735 1.00 0.00 N ATOM 359 CA CYS A 26 -0.518 3.833 -4.540 1.00 0.00 C ATOM 360 C CYS A 26 0.161 2.511 -4.885 1.00 0.00 C ATOM 361 O CYS A 26 1.196 2.489 -5.551 1.00 0.00 O ATOM 362 CB CYS A 26 0.461 4.742 -3.794 1.00 0.00 C ATOM 363 SG CYS A 26 0.782 4.237 -2.074 1.00 0.00 S ATOM 0 H CYS A 26 -1.576 3.737 -2.732 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.821 4.319 -5.468 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.406 4.764 -4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.069 5.759 -3.796 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.040 3.287 -1.740 1.00 0.00 H new ATOM 368 N GLU A 27 -0.429 1.411 -4.428 1.00 0.00 N ATOM 369 CA GLU A 27 0.120 0.086 -4.688 1.00 0.00 C ATOM 370 C GLU A 27 1.619 0.053 -4.409 1.00 0.00 C ATOM 371 O GLU A 27 2.415 -0.319 -5.272 1.00 0.00 O ATOM 372 CB GLU A 27 -0.149 -0.326 -6.137 1.00 0.00 C ATOM 373 CG GLU A 27 0.467 0.612 -7.161 1.00 0.00 C ATOM 374 CD GLU A 27 0.435 0.044 -8.567 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.550 -0.644 -8.905 1.00 0.00 O ATOM 376 OE2 GLU A 27 1.395 0.287 -9.327 1.00 0.00 O ATOM 0 H GLU A 27 -1.287 1.412 -3.876 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.372 -0.620 -4.019 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.240 -1.332 -6.298 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.226 -0.371 -6.299 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.067 1.562 -7.145 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.499 0.822 -6.881 1.00 0.00 H new ATOM 383 N VAL A 28 1.998 0.445 -3.196 1.00 0.00 N ATOM 384 CA VAL A 28 3.402 0.460 -2.802 1.00 0.00 C ATOM 385 C VAL A 28 3.574 -0.021 -1.365 1.00 0.00 C ATOM 386 O VAL A 28 2.928 0.468 -0.439 1.00 0.00 O ATOM 387 CB VAL A 28 4.007 1.871 -2.935 1.00 0.00 C ATOM 388 CG1 VAL A 28 3.445 2.579 -4.158 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.749 2.682 -1.674 1.00 0.00 C ATOM 0 H VAL A 28 1.353 0.756 -2.470 1.00 0.00 H new ATOM 0 HA VAL A 28 3.927 -0.218 -3.475 1.00 0.00 H new ATOM 0 HB VAL A 28 5.085 1.775 -3.063 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.883 3.574 -4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.686 2.005 -5.053 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.363 2.666 -4.063 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.183 3.676 -1.785 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.675 2.771 -1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.204 2.181 -0.820 1.00 0.00 H new ATOM 399 N PRO A 29 4.467 -1.004 -1.174 1.00 0.00 N ATOM 400 CA PRO A 29 4.746 -1.573 0.148 1.00 0.00 C ATOM 401 C PRO A 29 5.482 -0.594 1.057 1.00 0.00 C ATOM 402 O PRO A 29 6.710 -0.505 1.027 1.00 0.00 O ATOM 403 CB PRO A 29 5.633 -2.781 -0.166 1.00 0.00 C ATOM 404 CG PRO A 29 6.278 -2.448 -1.467 1.00 0.00 C ATOM 405 CD PRO A 29 5.272 -1.634 -2.233 1.00 0.00 C ATOM 0 HA PRO A 29 3.831 -1.826 0.684 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.376 -2.940 0.615 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.045 -3.696 -0.238 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.199 -1.886 -1.313 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.545 -3.353 -2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.755 -0.890 -2.867 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.661 -2.259 -2.884 1.00 0.00 H new ATOM 413 N THR A 30 4.723 0.140 1.866 1.00 0.00 N ATOM 414 CA THR A 30 5.303 1.113 2.783 1.00 0.00 C ATOM 415 C THR A 30 4.949 0.784 4.229 1.00 0.00 C ATOM 416 O THR A 30 3.917 0.169 4.502 1.00 0.00 O ATOM 417 CB THR A 30 4.827 2.542 2.461 1.00 0.00 C ATOM 418 OG1 THR A 30 5.577 3.492 3.225 1.00 0.00 O ATOM 419 CG2 THR A 30 3.344 2.698 2.762 1.00 0.00 C ATOM 0 H THR A 30 3.706 0.079 1.904 1.00 0.00 H new ATOM 0 HA THR A 30 6.384 1.062 2.656 1.00 0.00 H new ATOM 0 HB THR A 30 4.987 2.724 1.398 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.529 3.261 3.191 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.030 3.715 2.527 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.774 1.993 2.157 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.164 2.498 3.818 1.00 0.00 H new ATOM 427 N CYS A 31 5.809 1.199 5.153 1.00 0.00 N ATOM 428 CA CYS A 31 5.587 0.950 6.572 1.00 0.00 C ATOM 429 C CYS A 31 4.209 1.445 7.002 1.00 0.00 C ATOM 430 O CYS A 31 3.406 1.875 6.174 1.00 0.00 O ATOM 431 CB CYS A 31 6.671 1.634 7.407 1.00 0.00 C ATOM 432 SG CYS A 31 6.485 3.442 7.527 1.00 0.00 S ATOM 0 H CYS A 31 6.667 1.710 4.944 1.00 0.00 H new ATOM 0 HA CYS A 31 5.635 -0.126 6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.662 1.211 8.411 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.645 1.407 6.974 1.00 0.00 H new ATOM 0 HG CYS A 31 7.636 4.011 7.326 1.00 0.00 H new ATOM 437 N SER A 32 3.943 1.382 8.303 1.00 0.00 N ATOM 438 CA SER A 32 2.662 1.820 8.843 1.00 0.00 C ATOM 439 C SER A 32 2.748 3.258 9.346 1.00 0.00 C ATOM 440 O SER A 32 1.741 3.963 9.419 1.00 0.00 O ATOM 441 CB SER A 32 2.221 0.896 9.980 1.00 0.00 C ATOM 442 OG SER A 32 1.005 1.342 10.557 1.00 0.00 O ATOM 0 H SER A 32 4.598 1.032 9.002 1.00 0.00 H new ATOM 0 HA SER A 32 1.924 1.777 8.042 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.097 -0.118 9.601 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.997 0.858 10.744 1.00 0.00 H new ATOM 0 HG SER A 32 0.744 0.734 11.280 1.00 0.00 H new ATOM 448 N MET A 33 3.957 3.686 9.692 1.00 0.00 N ATOM 449 CA MET A 33 4.176 5.041 10.187 1.00 0.00 C ATOM 450 C MET A 33 3.783 6.074 9.135 1.00 0.00 C ATOM 451 O MET A 33 3.220 7.120 9.458 1.00 0.00 O ATOM 452 CB MET A 33 5.641 5.231 10.583 1.00 0.00 C ATOM 453 CG MET A 33 5.915 4.948 12.051 1.00 0.00 C ATOM 454 SD MET A 33 4.987 3.531 12.670 1.00 0.00 S ATOM 455 CE MET A 33 5.596 2.233 11.597 1.00 0.00 C ATOM 0 H MET A 33 4.800 3.115 9.639 1.00 0.00 H new ATOM 0 HA MET A 33 3.548 5.186 11.066 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.262 4.575 9.973 1.00 0.00 H new ATOM 0 HB3 MET A 33 5.940 6.254 10.357 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.981 4.768 12.189 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.661 5.829 12.640 1.00 0.00 H new ATOM 0 HE1 MET A 33 4.774 1.840 10.999 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.364 2.637 10.937 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.021 1.431 12.201 1.00 0.00 H new ATOM 465 N CYS A 34 4.083 5.774 7.876 1.00 0.00 N ATOM 466 CA CYS A 34 3.763 6.676 6.777 1.00 0.00 C ATOM 467 C CYS A 34 2.263 6.678 6.495 1.00 0.00 C ATOM 468 O CYS A 34 1.724 7.638 5.945 1.00 0.00 O ATOM 469 CB CYS A 34 4.530 6.271 5.517 1.00 0.00 C ATOM 470 SG CYS A 34 6.314 6.632 5.584 1.00 0.00 S ATOM 0 H CYS A 34 4.548 4.912 7.592 1.00 0.00 H new ATOM 0 HA CYS A 34 4.062 7.683 7.067 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.392 5.203 5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.098 6.787 4.660 1.00 0.00 H new ATOM 0 HG CYS A 34 6.973 5.670 5.010 1.00 0.00 H new ATOM 475 N LYS A 35 1.594 5.595 6.875 1.00 0.00 N ATOM 476 CA LYS A 35 0.156 5.470 6.666 1.00 0.00 C ATOM 477 C LYS A 35 -0.619 6.164 7.782 1.00 0.00 C ATOM 478 O LYS A 35 -1.596 6.868 7.527 1.00 0.00 O ATOM 479 CB LYS A 35 -0.243 3.995 6.594 1.00 0.00 C ATOM 480 CG LYS A 35 -1.738 3.762 6.730 1.00 0.00 C ATOM 481 CD LYS A 35 -2.429 3.766 5.377 1.00 0.00 C ATOM 482 CE LYS A 35 -3.836 4.336 5.471 1.00 0.00 C ATOM 483 NZ LYS A 35 -4.809 3.329 5.978 1.00 0.00 N ATOM 0 H LYS A 35 2.025 4.790 7.330 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.092 5.954 5.721 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.096 3.582 5.644 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.275 3.448 7.382 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.915 2.808 7.227 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.172 4.536 7.363 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.844 4.354 4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.473 2.749 4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.833 5.203 6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.153 4.685 4.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.719 3.793 6.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.945 2.586 5.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.444 2.903 6.854 1.00 0.00 H new ATOM 497 N VAL A 36 -0.175 5.961 9.018 1.00 0.00 N ATOM 498 CA VAL A 36 -0.825 6.570 10.173 1.00 0.00 C ATOM 499 C VAL A 36 -0.322 7.990 10.402 1.00 0.00 C ATOM 500 O VAL A 36 -1.031 8.830 10.957 1.00 0.00 O ATOM 501 CB VAL A 36 -0.591 5.741 11.450 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.135 4.331 11.279 1.00 0.00 C ATOM 503 CG2 VAL A 36 0.888 5.712 11.802 1.00 0.00 C ATOM 0 H VAL A 36 0.632 5.380 9.246 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.893 6.597 9.957 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.128 6.214 12.273 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.960 3.761 12.191 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.205 4.376 11.078 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.629 3.845 10.445 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.035 5.122 12.707 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.449 5.264 10.982 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.242 6.729 11.970 1.00 0.00 H new ATOM 513 N PHE A 37 0.908 8.253 9.972 1.00 0.00 N ATOM 514 CA PHE A 37 1.508 9.572 10.130 1.00 0.00 C ATOM 515 C PHE A 37 1.808 10.200 8.772 1.00 0.00 C ATOM 516 O PHE A 37 1.348 11.301 8.470 1.00 0.00 O ATOM 517 CB PHE A 37 2.793 9.476 10.955 1.00 0.00 C ATOM 518 CG PHE A 37 2.661 8.604 12.171 1.00 0.00 C ATOM 519 CD1 PHE A 37 1.811 8.960 13.206 1.00 0.00 C ATOM 520 CD2 PHE A 37 3.386 7.429 12.279 1.00 0.00 C ATOM 521 CE1 PHE A 37 1.688 8.160 14.326 1.00 0.00 C ATOM 522 CE2 PHE A 37 3.268 6.624 13.397 1.00 0.00 C ATOM 523 CZ PHE A 37 2.416 6.990 14.421 1.00 0.00 C ATOM 0 H PHE A 37 1.509 7.569 9.511 1.00 0.00 H new ATOM 0 HA PHE A 37 0.794 10.207 10.654 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.592 9.087 10.324 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.091 10.477 11.266 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.238 9.873 13.136 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.052 7.138 11.480 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.023 8.449 15.126 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.841 5.711 13.470 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.319 6.362 15.295 1.00 0.00 H new ATOM 533 N GLY A 38 2.583 9.492 7.957 1.00 0.00 N ATOM 534 CA GLY A 38 2.932 9.995 6.642 1.00 0.00 C ATOM 535 C GLY A 38 1.724 10.488 5.870 1.00 0.00 C ATOM 536 O GLY A 38 0.600 10.443 6.370 1.00 0.00 O ATOM 0 H GLY A 38 2.976 8.578 8.184 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.649 10.809 6.746 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.425 9.206 6.074 1.00 0.00 H new ATOM 540 N ILE A 39 1.956 10.960 4.650 1.00 0.00 N ATOM 541 CA ILE A 39 0.877 11.463 3.809 1.00 0.00 C ATOM 542 C ILE A 39 -0.012 10.327 3.316 1.00 0.00 C ATOM 543 O ILE A 39 -1.023 10.558 2.652 1.00 0.00 O ATOM 544 CB ILE A 39 1.425 12.235 2.594 1.00 0.00 C ATOM 545 CG1 ILE A 39 2.340 11.336 1.760 1.00 0.00 C ATOM 546 CG2 ILE A 39 2.169 13.481 3.049 1.00 0.00 C ATOM 547 CD1 ILE A 39 1.603 10.526 0.717 1.00 0.00 C ATOM 0 H ILE A 39 2.881 11.005 4.222 1.00 0.00 H new ATOM 0 HA ILE A 39 0.287 12.141 4.425 1.00 0.00 H new ATOM 0 HB ILE A 39 0.586 12.544 1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.090 11.953 1.266 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.874 10.657 2.425 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.550 14.015 2.179 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.490 14.128 3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.001 13.194 3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.314 9.912 0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.872 9.883 1.206 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.092 11.199 0.028 1.00 0.00 H new ATOM 559 N HIS A 40 0.370 9.098 3.648 1.00 0.00 N ATOM 560 CA HIS A 40 -0.395 7.924 3.241 1.00 0.00 C ATOM 561 C HIS A 40 -1.569 7.687 4.185 1.00 0.00 C ATOM 562 O HIS A 40 -1.916 6.545 4.488 1.00 0.00 O ATOM 563 CB HIS A 40 0.506 6.689 3.209 1.00 0.00 C ATOM 564 CG HIS A 40 1.565 6.748 2.152 1.00 0.00 C ATOM 565 ND1 HIS A 40 1.443 6.125 0.927 1.00 0.00 N ATOM 566 CD2 HIS A 40 2.772 7.361 2.141 1.00 0.00 C ATOM 567 CE1 HIS A 40 2.528 6.353 0.210 1.00 0.00 C ATOM 568 NE2 HIS A 40 3.350 7.101 0.923 1.00 0.00 N ATOM 0 H HIS A 40 1.204 8.889 4.197 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.787 8.105 2.240 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.982 6.571 4.182 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.110 5.804 3.046 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.201 7.946 2.941 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.712 5.989 -0.790 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.266 7.432 0.618 1.00 0.00 H new ATOM 576 N LYS A 41 -2.178 8.773 4.650 1.00 0.00 N ATOM 577 CA LYS A 41 -3.314 8.685 5.559 1.00 0.00 C ATOM 578 C LYS A 41 -4.609 8.445 4.790 1.00 0.00 C ATOM 579 O LYS A 41 -5.500 7.740 5.263 1.00 0.00 O ATOM 580 CB LYS A 41 -3.430 9.966 6.388 1.00 0.00 C ATOM 581 CG LYS A 41 -3.652 11.214 5.551 1.00 0.00 C ATOM 582 CD LYS A 41 -3.270 12.472 6.314 1.00 0.00 C ATOM 583 CE LYS A 41 -1.825 12.865 6.052 1.00 0.00 C ATOM 584 NZ LYS A 41 -1.704 13.793 4.893 1.00 0.00 N ATOM 0 H LYS A 41 -1.903 9.726 4.411 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.148 7.840 6.228 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.255 9.860 7.092 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.522 10.091 6.978 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.063 11.149 4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.699 11.272 5.253 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.929 13.290 6.023 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.416 12.310 7.382 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.411 13.339 6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.233 11.969 5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.704 14.037 4.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.076 13.332 4.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.248 14.659 5.083 1.00 0.00 H new ATOM 598 N ALA A 42 -4.705 9.034 3.603 1.00 0.00 N ATOM 599 CA ALA A 42 -5.890 8.880 2.768 1.00 0.00 C ATOM 600 C ALA A 42 -5.905 7.519 2.082 1.00 0.00 C ATOM 601 O ALA A 42 -6.960 7.026 1.680 1.00 0.00 O ATOM 602 CB ALA A 42 -5.955 9.995 1.734 1.00 0.00 C ATOM 0 H ALA A 42 -3.977 9.622 3.198 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.768 8.943 3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.845 9.868 1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.000 10.959 2.241 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.067 9.958 1.102 1.00 0.00 H new ATOM 608 N CYS A 43 -4.729 6.915 1.950 1.00 0.00 N ATOM 609 CA CYS A 43 -4.607 5.610 1.311 1.00 0.00 C ATOM 610 C CYS A 43 -5.278 4.528 2.151 1.00 0.00 C ATOM 611 O CYS A 43 -5.899 4.818 3.173 1.00 0.00 O ATOM 612 CB CYS A 43 -3.133 5.261 1.094 1.00 0.00 C ATOM 613 SG CYS A 43 -2.352 6.155 -0.288 1.00 0.00 S ATOM 0 H CYS A 43 -3.847 7.308 2.277 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.109 5.658 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.581 5.476 2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.047 4.189 0.914 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.087 5.858 -0.337 1.00 0.00 H new ATOM 618 N GLU A 44 -5.149 3.280 1.712 1.00 0.00 N ATOM 619 CA GLU A 44 -5.744 2.154 2.423 1.00 0.00 C ATOM 620 C GLU A 44 -4.822 0.939 2.388 1.00 0.00 C ATOM 621 O GLU A 44 -4.701 0.267 1.363 1.00 0.00 O ATOM 622 CB GLU A 44 -7.101 1.797 1.814 1.00 0.00 C ATOM 623 CG GLU A 44 -7.073 1.665 0.300 1.00 0.00 C ATOM 624 CD GLU A 44 -8.448 1.418 -0.290 1.00 0.00 C ATOM 625 OE1 GLU A 44 -9.436 1.935 0.271 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.534 0.707 -1.313 1.00 0.00 O ATOM 0 H GLU A 44 -4.638 3.023 0.868 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.887 2.449 3.463 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.448 0.858 2.246 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.826 2.562 2.090 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.654 2.574 -0.132 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.410 0.845 0.023 1.00 0.00 H new ATOM 633 N VAL A 45 -4.173 0.662 3.514 1.00 0.00 N ATOM 634 CA VAL A 45 -3.262 -0.472 3.613 1.00 0.00 C ATOM 635 C VAL A 45 -4.006 -1.740 4.016 1.00 0.00 C ATOM 636 O VAL A 45 -5.092 -1.679 4.591 1.00 0.00 O ATOM 637 CB VAL A 45 -2.140 -0.203 4.633 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.233 0.917 4.145 1.00 0.00 C ATOM 639 CG2 VAL A 45 -2.727 0.131 5.996 1.00 0.00 C ATOM 0 H VAL A 45 -4.261 1.208 4.371 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.820 -0.611 2.626 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.540 -1.107 4.734 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.446 1.093 4.878 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.785 0.633 3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.818 1.828 4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.920 0.318 6.704 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.352 1.020 5.915 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.331 -0.706 6.347 1.00 0.00 H new ATOM 649 N ALA A 46 -3.413 -2.890 3.710 1.00 0.00 N ATOM 650 CA ALA A 46 -4.018 -4.173 4.043 1.00 0.00 C ATOM 651 C ALA A 46 -3.025 -5.077 4.766 1.00 0.00 C ATOM 652 O ALA A 46 -1.830 -4.794 4.839 1.00 0.00 O ATOM 653 CB ALA A 46 -4.534 -4.855 2.784 1.00 0.00 C ATOM 0 H ALA A 46 -2.514 -2.959 3.232 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.857 -3.988 4.714 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.984 -5.813 3.047 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.282 -4.222 2.308 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.706 -5.020 2.094 1.00 0.00 H new ATOM 659 N PRO A 47 -3.531 -6.191 5.317 1.00 0.00 N ATOM 660 CA PRO A 47 -2.705 -7.159 6.045 1.00 0.00 C ATOM 661 C PRO A 47 -1.761 -7.924 5.125 1.00 0.00 C ATOM 662 O PRO A 47 -2.100 -8.997 4.624 1.00 0.00 O ATOM 663 CB PRO A 47 -3.734 -8.108 6.665 1.00 0.00 C ATOM 664 CG PRO A 47 -4.925 -8.008 5.775 1.00 0.00 C ATOM 665 CD PRO A 47 -4.947 -6.592 5.270 1.00 0.00 C ATOM 0 HA PRO A 47 -2.058 -6.674 6.776 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.356 -9.129 6.707 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.977 -7.816 7.687 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.855 -8.716 4.949 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.840 -8.242 6.319 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.348 -6.532 4.258 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.567 -5.951 5.897 1.00 0.00 H new ATOM 673 N LEU A 48 -0.575 -7.367 4.906 1.00 0.00 N ATOM 674 CA LEU A 48 0.420 -7.998 4.045 1.00 0.00 C ATOM 675 C LEU A 48 0.329 -9.518 4.132 1.00 0.00 C ATOM 676 O LEU A 48 0.486 -10.216 3.131 1.00 0.00 O ATOM 677 CB LEU A 48 1.826 -7.537 4.434 1.00 0.00 C ATOM 678 CG LEU A 48 2.898 -7.668 3.352 1.00 0.00 C ATOM 679 CD1 LEU A 48 2.556 -6.797 2.153 1.00 0.00 C ATOM 680 CD2 LEU A 48 4.266 -7.299 3.909 1.00 0.00 C ATOM 0 H LEU A 48 -0.279 -6.480 5.313 1.00 0.00 H new ATOM 0 HA LEU A 48 0.218 -7.698 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.773 -6.492 4.740 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.146 -8.108 5.305 1.00 0.00 H new ATOM 0 HG LEU A 48 2.930 -8.707 3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.330 -6.903 1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.597 -7.108 1.739 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.496 -5.755 2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.017 -7.398 3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.248 -6.269 4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.514 -7.965 4.735 1.00 0.00 H new