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 180:sc= 1.27 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -2.71 K(o=-5.7,f=-3.4) USER MOD Set 1.3: A 30 THR OG1 : rot 58:sc= 1.22 USER MOD Set 1.4: A 31 CYS SG : rot -120:sc= -2.78! USER MOD Set 1.5: A 34 CYS SG : rot 180:sc= -2.71! USER MOD Set 2.1: A 23 CYS SG : rot -156:sc= -1.07! USER MOD Set 2.2: A 26 CYS SG : rot -16:sc= -4.19! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0 X(o=-6.9,f=-7.4) USER MOD Set 2.4: A 43 CYS SG : rot -177:sc= -1.67! USER MOD Set 3.1: A 20 ASN : amide:sc= -5.21! C(o=-7.9!,f=-20!) USER MOD Set 3.2: A 33 MET CE :methyl -117:sc= -2.72 (180deg=-5.68!) USER MOD Single : A 10 MET CE :methyl 149:sc= -0.945 (180deg=-2.5!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0341) USER MOD Single : A 22 TYR OH : rot 165:sc= -0.0729 USER MOD Single : A 25 THR OG1 : rot -120:sc= -0.957 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 175:sc= -0.57 (180deg=-0.64) USER MOD Single : A 41 LYS NZ :NH3+ -161:sc= 0.307 (180deg=-0.0815) USER MOD ----------------------------------------------------------------- ATOM 97 N MET A 10 12.692 -2.261 1.422 1.00 0.00 N ATOM 98 CA MET A 10 12.467 -1.431 2.600 1.00 0.00 C ATOM 99 C MET A 10 11.739 -0.143 2.227 1.00 0.00 C ATOM 100 O MET A 10 11.680 0.231 1.055 1.00 0.00 O ATOM 101 CB MET A 10 13.797 -1.101 3.279 1.00 0.00 C ATOM 102 CG MET A 10 14.578 -2.329 3.717 1.00 0.00 C ATOM 103 SD MET A 10 15.798 -1.960 4.991 1.00 0.00 S ATOM 104 CE MET A 10 14.753 -1.264 6.269 1.00 0.00 C ATOM 0 HA MET A 10 11.842 -1.992 3.295 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.410 -0.516 2.593 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.605 -0.473 4.149 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.884 -3.081 4.092 1.00 0.00 H new ATOM 0 HG3 MET A 10 15.081 -2.762 2.852 1.00 0.00 H new ATOM 0 HE1 MET A 10 15.178 -1.487 7.248 1.00 0.00 H new ATOM 0 HE2 MET A 10 14.690 -0.184 6.139 1.00 0.00 H new ATOM 0 HE3 MET A 10 13.755 -1.697 6.199 1.00 0.00 H new ATOM 114 N CYS A 11 11.187 0.531 3.230 1.00 0.00 N ATOM 115 CA CYS A 11 10.462 1.776 3.008 1.00 0.00 C ATOM 116 C CYS A 11 11.429 2.929 2.752 1.00 0.00 C ATOM 117 O CYS A 11 12.108 3.399 3.665 1.00 0.00 O ATOM 118 CB CYS A 11 9.576 2.097 4.213 1.00 0.00 C ATOM 119 SG CYS A 11 8.324 3.381 3.894 1.00 0.00 S ATOM 0 H CYS A 11 11.228 0.235 4.205 1.00 0.00 H new ATOM 0 HA CYS A 11 9.833 1.649 2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.072 1.185 4.533 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.209 2.419 5.040 1.00 0.00 H new ATOM 0 HG CYS A 11 7.618 3.575 4.968 1.00 0.00 H new ATOM 124 N LYS A 12 11.484 3.381 1.504 1.00 0.00 N ATOM 125 CA LYS A 12 12.365 4.480 1.127 1.00 0.00 C ATOM 126 C LYS A 12 12.265 5.627 2.128 1.00 0.00 C ATOM 127 O LYS A 12 13.279 6.158 2.579 1.00 0.00 O ATOM 128 CB LYS A 12 12.016 4.982 -0.276 1.00 0.00 C ATOM 129 CG LYS A 12 10.582 5.466 -0.410 1.00 0.00 C ATOM 130 CD LYS A 12 10.083 5.342 -1.839 1.00 0.00 C ATOM 131 CE LYS A 12 10.374 6.600 -2.643 1.00 0.00 C ATOM 132 NZ LYS A 12 10.211 6.374 -4.105 1.00 0.00 N ATOM 0 H LYS A 12 10.929 3.003 0.736 1.00 0.00 H new ATOM 0 HA LYS A 12 13.390 4.108 1.129 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.691 5.796 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.188 4.179 -0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.938 4.887 0.253 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.517 6.506 -0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.557 4.485 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.010 5.152 -1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.705 7.399 -2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.391 6.935 -2.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.418 7.255 -4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.867 5.630 -4.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.234 6.079 -4.304 1.00 0.00 H new ATOM 146 N GLU A 13 11.037 6.001 2.471 1.00 0.00 N ATOM 147 CA GLU A 13 10.806 7.084 3.420 1.00 0.00 C ATOM 148 C GLU A 13 11.625 6.877 4.691 1.00 0.00 C ATOM 149 O GLU A 13 12.282 7.799 5.176 1.00 0.00 O ATOM 150 CB GLU A 13 9.319 7.179 3.768 1.00 0.00 C ATOM 151 CG GLU A 13 8.918 8.516 4.367 1.00 0.00 C ATOM 152 CD GLU A 13 7.473 8.875 4.080 1.00 0.00 C ATOM 153 OE1 GLU A 13 6.947 8.428 3.039 1.00 0.00 O ATOM 154 OE2 GLU A 13 6.869 9.603 4.895 1.00 0.00 O ATOM 0 H GLU A 13 10.187 5.571 2.106 1.00 0.00 H new ATOM 0 HA GLU A 13 11.122 8.016 2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.732 7.004 2.867 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.068 6.385 4.472 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.074 8.488 5.445 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.568 9.297 3.971 1.00 0.00 H new ATOM 161 N HIS A 14 11.579 5.661 5.226 1.00 0.00 N ATOM 162 CA HIS A 14 12.316 5.332 6.441 1.00 0.00 C ATOM 163 C HIS A 14 13.693 4.767 6.105 1.00 0.00 C ATOM 164 O HIS A 14 13.905 4.230 5.018 1.00 0.00 O ATOM 165 CB HIS A 14 11.531 4.326 7.283 1.00 0.00 C ATOM 166 CG HIS A 14 10.327 4.915 7.951 1.00 0.00 C ATOM 167 ND1 HIS A 14 9.224 5.363 7.255 1.00 0.00 N ATOM 168 CD2 HIS A 14 10.056 5.127 9.260 1.00 0.00 C ATOM 169 CE1 HIS A 14 8.327 5.826 8.107 1.00 0.00 C ATOM 170 NE2 HIS A 14 8.807 5.694 9.330 1.00 0.00 N ATOM 0 H HIS A 14 11.039 4.888 4.837 1.00 0.00 H new ATOM 0 HA HIS A 14 12.449 6.249 7.015 1.00 0.00 H new ATOM 0 HB2 HIS A 14 11.215 3.500 6.646 1.00 0.00 H new ATOM 0 HB3 HIS A 14 12.191 3.908 8.044 1.00 0.00 H new ATOM 0 HD2 HIS A 14 10.701 4.894 10.094 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.365 6.242 7.847 1.00 0.00 H new ATOM 0 HE2 HIS A 14 8.328 5.969 10.188 1.00 0.00 H new ATOM 178 N GLU A 15 14.625 4.894 7.045 1.00 0.00 N ATOM 179 CA GLU A 15 15.981 4.397 6.846 1.00 0.00 C ATOM 180 C GLU A 15 16.095 2.937 7.277 1.00 0.00 C ATOM 181 O GLU A 15 16.438 2.067 6.477 1.00 0.00 O ATOM 182 CB GLU A 15 16.981 5.251 7.630 1.00 0.00 C ATOM 183 CG GLU A 15 16.919 6.729 7.286 1.00 0.00 C ATOM 184 CD GLU A 15 18.248 7.431 7.487 1.00 0.00 C ATOM 185 OE1 GLU A 15 19.285 6.861 7.089 1.00 0.00 O ATOM 186 OE2 GLU A 15 18.251 8.550 8.041 1.00 0.00 O ATOM 0 H GLU A 15 14.466 5.336 7.950 1.00 0.00 H new ATOM 0 HA GLU A 15 16.212 4.463 5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.794 5.127 8.697 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.989 4.884 7.438 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.605 6.844 6.249 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.161 7.211 7.904 1.00 0.00 H new ATOM 193 N ASP A 16 15.804 2.678 8.547 1.00 0.00 N ATOM 194 CA ASP A 16 15.873 1.324 9.086 1.00 0.00 C ATOM 195 C ASP A 16 14.525 0.900 9.661 1.00 0.00 C ATOM 196 O ASP A 16 14.319 0.934 10.874 1.00 0.00 O ATOM 197 CB ASP A 16 16.953 1.236 10.166 1.00 0.00 C ATOM 198 CG ASP A 16 18.319 0.913 9.593 1.00 0.00 C ATOM 199 OD1 ASP A 16 18.414 -0.033 8.784 1.00 0.00 O ATOM 200 OD2 ASP A 16 19.293 1.606 9.954 1.00 0.00 O ATOM 0 H ASP A 16 15.518 3.387 9.222 1.00 0.00 H new ATOM 0 HA ASP A 16 16.130 0.647 8.271 1.00 0.00 H new ATOM 0 HB2 ASP A 16 17.002 2.182 10.704 1.00 0.00 H new ATOM 0 HB3 ASP A 16 16.676 0.471 10.891 1.00 0.00 H new ATOM 205 N GLU A 17 13.612 0.500 8.782 1.00 0.00 N ATOM 206 CA GLU A 17 12.283 0.071 9.203 1.00 0.00 C ATOM 207 C GLU A 17 11.685 -0.910 8.199 1.00 0.00 C ATOM 208 O GLU A 17 11.255 -0.521 7.113 1.00 0.00 O ATOM 209 CB GLU A 17 11.359 1.280 9.364 1.00 0.00 C ATOM 210 CG GLU A 17 11.364 1.867 10.766 1.00 0.00 C ATOM 211 CD GLU A 17 12.528 2.809 11.001 1.00 0.00 C ATOM 212 OE1 GLU A 17 13.151 3.240 10.008 1.00 0.00 O ATOM 213 OE2 GLU A 17 12.816 3.116 12.176 1.00 0.00 O ATOM 0 H GLU A 17 13.768 0.464 7.775 1.00 0.00 H new ATOM 0 HA GLU A 17 12.380 -0.433 10.165 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.658 2.052 8.655 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.342 0.986 9.106 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.429 2.402 10.935 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.404 1.057 11.495 1.00 0.00 H new ATOM 220 N LYS A 18 11.660 -2.186 8.570 1.00 0.00 N ATOM 221 CA LYS A 18 11.115 -3.224 7.705 1.00 0.00 C ATOM 222 C LYS A 18 9.654 -2.942 7.370 1.00 0.00 C ATOM 223 O LYS A 18 8.943 -2.301 8.145 1.00 0.00 O ATOM 224 CB LYS A 18 11.239 -4.594 8.376 1.00 0.00 C ATOM 225 CG LYS A 18 11.085 -5.759 7.414 1.00 0.00 C ATOM 226 CD LYS A 18 12.309 -5.914 6.526 1.00 0.00 C ATOM 227 CE LYS A 18 13.462 -6.563 7.274 1.00 0.00 C ATOM 228 NZ LYS A 18 13.257 -8.028 7.448 1.00 0.00 N ATOM 0 H LYS A 18 12.012 -2.526 9.465 1.00 0.00 H new ATOM 0 HA LYS A 18 11.689 -3.227 6.778 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.211 -4.663 8.864 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.483 -4.676 9.157 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.924 -6.678 7.977 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.202 -5.606 6.794 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.054 -6.517 5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.618 -4.936 6.157 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.391 -6.388 6.731 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.571 -6.093 8.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.121 -8.455 7.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.463 -8.192 8.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.044 -8.461 6.527 1.00 0.00 H new ATOM 242 N ILE A 19 9.212 -3.424 6.213 1.00 0.00 N ATOM 243 CA ILE A 19 7.835 -3.225 5.779 1.00 0.00 C ATOM 244 C ILE A 19 6.871 -4.072 6.601 1.00 0.00 C ATOM 245 O ILE A 19 6.905 -5.301 6.544 1.00 0.00 O ATOM 246 CB ILE A 19 7.660 -3.569 4.288 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.710 -2.840 3.447 1.00 0.00 C ATOM 248 CG2 ILE A 19 6.257 -3.208 3.822 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.604 -1.333 3.520 1.00 0.00 C ATOM 0 H ILE A 19 9.788 -3.955 5.560 1.00 0.00 H new ATOM 0 HA ILE A 19 7.606 -2.170 5.930 1.00 0.00 H new ATOM 0 HB ILE A 19 7.800 -4.642 4.159 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.703 -3.143 3.779 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.612 -3.153 2.407 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.149 -3.457 2.766 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.525 -3.768 4.404 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.091 -2.140 3.962 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.379 -0.883 2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.624 -1.019 3.160 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.732 -1.009 4.553 1.00 0.00 H new ATOM 261 N ASN A 20 6.011 -3.407 7.365 1.00 0.00 N ATOM 262 CA ASN A 20 5.035 -4.099 8.199 1.00 0.00 C ATOM 263 C ASN A 20 3.722 -4.299 7.449 1.00 0.00 C ATOM 264 O ASN A 20 3.082 -5.345 7.565 1.00 0.00 O ATOM 265 CB ASN A 20 4.785 -3.313 9.487 1.00 0.00 C ATOM 266 CG ASN A 20 4.758 -1.814 9.254 1.00 0.00 C ATOM 267 OD1 ASN A 20 3.771 -1.269 8.761 1.00 0.00 O ATOM 268 ND2 ASN A 20 5.847 -1.141 9.608 1.00 0.00 N ATOM 0 H ASN A 20 5.970 -2.390 7.424 1.00 0.00 H new ATOM 0 HA ASN A 20 5.441 -5.079 8.452 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.837 -3.627 9.923 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.563 -3.551 10.212 1.00 0.00 H new ATOM 0 HD21 ASN A 20 5.888 -0.131 9.475 1.00 0.00 H new ATOM 0 HD22 ASN A 20 6.642 -1.635 10.013 1.00 0.00 H new ATOM 275 N ILE A 21 3.328 -3.291 6.679 1.00 0.00 N ATOM 276 CA ILE A 21 2.092 -3.357 5.908 1.00 0.00 C ATOM 277 C ILE A 21 2.328 -2.953 4.457 1.00 0.00 C ATOM 278 O ILE A 21 3.429 -2.545 4.086 1.00 0.00 O ATOM 279 CB ILE A 21 1.003 -2.449 6.511 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.459 -0.989 6.495 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.672 -2.891 7.929 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.360 -0.009 6.841 1.00 0.00 C ATOM 0 H ILE A 21 3.846 -2.419 6.572 1.00 0.00 H new ATOM 0 HA ILE A 21 1.752 -4.392 5.944 1.00 0.00 H new ATOM 0 HB ILE A 21 0.102 -2.535 5.904 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.280 -0.866 7.201 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.850 -0.750 5.506 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.099 -2.240 8.342 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.310 -3.919 7.914 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.568 -2.831 8.547 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.755 1.006 6.810 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.453 -0.104 6.121 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.016 -0.222 7.842 1.00 0.00 H new ATOM 294 N TYR A 22 1.286 -3.068 3.640 1.00 0.00 N ATOM 295 CA TYR A 22 1.380 -2.716 2.228 1.00 0.00 C ATOM 296 C TYR A 22 0.258 -1.762 1.829 1.00 0.00 C ATOM 297 O TYR A 22 -0.893 -1.936 2.232 1.00 0.00 O ATOM 298 CB TYR A 22 1.326 -3.976 1.362 1.00 0.00 C ATOM 299 CG TYR A 22 0.956 -3.704 -0.079 1.00 0.00 C ATOM 300 CD1 TYR A 22 1.927 -3.373 -1.015 1.00 0.00 C ATOM 301 CD2 TYR A 22 -0.365 -3.781 -0.503 1.00 0.00 C ATOM 302 CE1 TYR A 22 1.593 -3.123 -2.332 1.00 0.00 C ATOM 303 CE2 TYR A 22 -0.708 -3.534 -1.819 1.00 0.00 C ATOM 304 CZ TYR A 22 0.274 -3.206 -2.729 1.00 0.00 C ATOM 305 OH TYR A 22 -0.062 -2.960 -4.041 1.00 0.00 O ATOM 0 H TYR A 22 0.367 -3.402 3.931 1.00 0.00 H new ATOM 0 HA TYR A 22 2.334 -2.214 2.067 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.297 -4.470 1.392 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.602 -4.670 1.790 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.961 -3.310 -0.708 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.137 -4.038 0.208 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.360 -2.864 -3.047 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.740 -3.598 -2.132 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.970 -3.287 -4.213 1.00 0.00 H new ATOM 315 N CYS A 23 0.601 -0.754 1.035 1.00 0.00 N ATOM 316 CA CYS A 23 -0.375 0.228 0.579 1.00 0.00 C ATOM 317 C CYS A 23 -1.081 -0.252 -0.685 1.00 0.00 C ATOM 318 O CYS A 23 -0.501 -0.973 -1.498 1.00 0.00 O ATOM 319 CB CYS A 23 0.308 1.572 0.316 1.00 0.00 C ATOM 320 SG CYS A 23 -0.843 2.978 0.184 1.00 0.00 S ATOM 0 H CYS A 23 1.549 -0.596 0.693 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.121 0.354 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.017 1.771 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.884 1.500 -0.606 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.291 3.927 -0.512 1.00 0.00 H new ATOM 325 N LEU A 24 -2.337 0.152 -0.844 1.00 0.00 N ATOM 326 CA LEU A 24 -3.123 -0.237 -2.010 1.00 0.00 C ATOM 327 C LEU A 24 -3.306 0.942 -2.960 1.00 0.00 C ATOM 328 O LEU A 24 -2.857 0.906 -4.106 1.00 0.00 O ATOM 329 CB LEU A 24 -4.488 -0.771 -1.573 1.00 0.00 C ATOM 330 CG LEU A 24 -4.490 -2.154 -0.919 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.264 -2.328 -0.037 1.00 0.00 C ATOM 332 CD2 LEU A 24 -5.764 -2.361 -0.113 1.00 0.00 C ATOM 0 H LEU A 24 -2.832 0.748 -0.181 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.583 -1.024 -2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.927 -0.060 -0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.140 -0.803 -2.446 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.456 -2.908 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.282 -3.317 0.420 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.363 -2.224 -0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.267 -1.568 0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.748 -3.350 0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.829 -1.601 0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.629 -2.280 -0.772 1.00 0.00 H new ATOM 344 N THR A 25 -3.968 1.989 -2.477 1.00 0.00 N ATOM 345 CA THR A 25 -4.210 3.179 -3.282 1.00 0.00 C ATOM 346 C THR A 25 -3.088 3.398 -4.291 1.00 0.00 C ATOM 347 O THR A 25 -3.296 3.290 -5.499 1.00 0.00 O ATOM 348 CB THR A 25 -4.345 4.435 -2.401 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.482 4.309 -1.539 1.00 0.00 O ATOM 350 CG2 THR A 25 -4.489 5.684 -3.258 1.00 0.00 C ATOM 0 H THR A 25 -4.346 2.036 -1.531 1.00 0.00 H new ATOM 0 HA THR A 25 -5.147 3.015 -3.814 1.00 0.00 H new ATOM 0 HB THR A 25 -3.441 4.528 -1.799 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.111 5.039 -1.719 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.583 6.558 -2.614 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.609 5.793 -3.892 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.378 5.596 -3.882 1.00 0.00 H new ATOM 358 N CYS A 26 -1.897 3.704 -3.786 1.00 0.00 N ATOM 359 CA CYS A 26 -0.741 3.938 -4.643 1.00 0.00 C ATOM 360 C CYS A 26 -0.108 2.618 -5.074 1.00 0.00 C ATOM 361 O CYS A 26 0.711 2.582 -5.992 1.00 0.00 O ATOM 362 CB CYS A 26 0.294 4.799 -3.915 1.00 0.00 C ATOM 363 SG CYS A 26 0.781 4.153 -2.282 1.00 0.00 S ATOM 0 H CYS A 26 -1.708 3.796 -2.788 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.081 4.466 -5.534 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.183 4.886 -4.540 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.108 5.805 -3.791 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.087 3.268 -1.889 1.00 0.00 H new ATOM 368 N GLU A 27 -0.493 1.536 -4.405 1.00 0.00 N ATOM 369 CA GLU A 27 0.037 0.215 -4.719 1.00 0.00 C ATOM 370 C GLU A 27 1.537 0.151 -4.443 1.00 0.00 C ATOM 371 O GLU A 27 2.324 -0.224 -5.312 1.00 0.00 O ATOM 372 CB GLU A 27 -0.239 -0.135 -6.182 1.00 0.00 C ATOM 373 CG GLU A 27 -1.718 -0.255 -6.511 1.00 0.00 C ATOM 374 CD GLU A 27 -2.355 -1.485 -5.894 1.00 0.00 C ATOM 375 OE1 GLU A 27 -2.139 -2.595 -6.424 1.00 0.00 O ATOM 376 OE2 GLU A 27 -3.069 -1.337 -4.880 1.00 0.00 O ATOM 0 H GLU A 27 -1.170 1.548 -3.642 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.464 -0.511 -4.079 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.206 0.629 -6.820 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.255 -1.077 -6.421 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.238 0.635 -6.157 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.844 -0.289 -7.593 1.00 0.00 H new ATOM 383 N VAL A 28 1.925 0.521 -3.227 1.00 0.00 N ATOM 384 CA VAL A 28 3.329 0.505 -2.835 1.00 0.00 C ATOM 385 C VAL A 28 3.497 -0.011 -1.410 1.00 0.00 C ATOM 386 O VAL A 28 2.868 0.475 -0.470 1.00 0.00 O ATOM 387 CB VAL A 28 3.956 1.908 -2.938 1.00 0.00 C ATOM 388 CG1 VAL A 28 3.620 2.547 -4.278 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.488 2.786 -1.788 1.00 0.00 C ATOM 0 H VAL A 28 1.287 0.836 -2.496 1.00 0.00 H new ATOM 0 HA VAL A 28 3.842 -0.166 -3.524 1.00 0.00 H new ATOM 0 HB VAL A 28 5.039 1.808 -2.872 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.072 3.538 -4.332 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.009 1.926 -5.085 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.538 2.636 -4.378 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.941 3.774 -1.877 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.403 2.880 -1.821 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.785 2.334 -0.841 1.00 0.00 H new ATOM 399 N PRO A 29 4.366 -1.019 -1.245 1.00 0.00 N ATOM 400 CA PRO A 29 4.638 -1.623 0.063 1.00 0.00 C ATOM 401 C PRO A 29 5.402 -0.682 0.988 1.00 0.00 C ATOM 402 O PRO A 29 6.634 -0.683 1.013 1.00 0.00 O ATOM 403 CB PRO A 29 5.492 -2.845 -0.281 1.00 0.00 C ATOM 404 CG PRO A 29 6.140 -2.502 -1.579 1.00 0.00 C ATOM 405 CD PRO A 29 5.150 -1.647 -2.321 1.00 0.00 C ATOM 0 HA PRO A 29 3.720 -1.865 0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.235 -3.039 0.493 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.881 -3.743 -0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.076 -1.966 -1.419 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.381 -3.402 -2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.648 -0.902 -2.942 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.520 -2.243 -2.981 1.00 0.00 H new ATOM 413 N THR A 30 4.665 0.121 1.749 1.00 0.00 N ATOM 414 CA THR A 30 5.274 1.068 2.675 1.00 0.00 C ATOM 415 C THR A 30 4.929 0.722 4.119 1.00 0.00 C ATOM 416 O THR A 30 3.925 0.063 4.388 1.00 0.00 O ATOM 417 CB THR A 30 4.821 2.511 2.382 1.00 0.00 C ATOM 418 OG1 THR A 30 5.505 3.424 3.247 1.00 0.00 O ATOM 419 CG2 THR A 30 3.318 2.655 2.571 1.00 0.00 C ATOM 0 H THR A 30 3.645 0.134 1.742 1.00 0.00 H new ATOM 0 HA THR A 30 6.353 0.999 2.535 1.00 0.00 H new ATOM 0 HB THR A 30 5.065 2.742 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.473 3.329 3.123 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.021 3.682 2.359 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.799 1.979 1.891 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.055 2.407 3.599 1.00 0.00 H new ATOM 427 N CYS A 31 5.768 1.173 5.047 1.00 0.00 N ATOM 428 CA CYS A 31 5.552 0.912 6.465 1.00 0.00 C ATOM 429 C CYS A 31 4.241 1.532 6.939 1.00 0.00 C ATOM 430 O CYS A 31 3.564 2.231 6.184 1.00 0.00 O ATOM 431 CB CYS A 31 6.717 1.463 7.289 1.00 0.00 C ATOM 432 SG CYS A 31 6.685 3.272 7.504 1.00 0.00 S ATOM 0 H CYS A 31 6.604 1.721 4.842 1.00 0.00 H new ATOM 0 HA CYS A 31 5.494 -0.167 6.606 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.709 0.991 8.271 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.654 1.181 6.808 1.00 0.00 H new ATOM 0 HG CYS A 31 7.769 3.787 7.006 1.00 0.00 H new ATOM 437 N SER A 32 3.889 1.271 8.194 1.00 0.00 N ATOM 438 CA SER A 32 2.657 1.800 8.768 1.00 0.00 C ATOM 439 C SER A 32 2.842 3.250 9.207 1.00 0.00 C ATOM 440 O SER A 32 1.940 4.074 9.060 1.00 0.00 O ATOM 441 CB SER A 32 2.217 0.947 9.959 1.00 0.00 C ATOM 442 OG SER A 32 0.933 1.334 10.417 1.00 0.00 O ATOM 0 H SER A 32 4.439 0.697 8.833 1.00 0.00 H new ATOM 0 HA SER A 32 1.883 1.766 8.001 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.202 -0.104 9.672 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.940 1.046 10.768 1.00 0.00 H new ATOM 0 HG SER A 32 0.674 0.773 11.178 1.00 0.00 H new ATOM 448 N MET A 33 4.018 3.553 9.747 1.00 0.00 N ATOM 449 CA MET A 33 4.322 4.903 10.207 1.00 0.00 C ATOM 450 C MET A 33 3.900 5.939 9.170 1.00 0.00 C ATOM 451 O MET A 33 3.374 6.998 9.513 1.00 0.00 O ATOM 452 CB MET A 33 5.817 5.039 10.502 1.00 0.00 C ATOM 453 CG MET A 33 6.288 4.179 11.663 1.00 0.00 C ATOM 454 SD MET A 33 6.776 2.521 11.145 1.00 0.00 S ATOM 455 CE MET A 33 5.354 1.570 11.676 1.00 0.00 C ATOM 0 H MET A 33 4.776 2.882 9.877 1.00 0.00 H new ATOM 0 HA MET A 33 3.760 5.083 11.123 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.381 4.770 9.609 1.00 0.00 H new ATOM 0 HB3 MET A 33 6.043 6.083 10.719 1.00 0.00 H new ATOM 0 HG2 MET A 33 7.132 4.666 12.152 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.490 4.105 12.402 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.660 0.850 12.435 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.603 2.241 12.094 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.932 1.040 10.822 1.00 0.00 H new ATOM 465 N CYS A 34 4.133 5.626 7.899 1.00 0.00 N ATOM 466 CA CYS A 34 3.778 6.530 6.812 1.00 0.00 C ATOM 467 C CYS A 34 2.267 6.562 6.602 1.00 0.00 C ATOM 468 O CYS A 34 1.713 7.561 6.144 1.00 0.00 O ATOM 469 CB CYS A 34 4.474 6.103 5.518 1.00 0.00 C ATOM 470 SG CYS A 34 6.266 6.427 5.496 1.00 0.00 S ATOM 0 H CYS A 34 4.566 4.753 7.597 1.00 0.00 H new ATOM 0 HA CYS A 34 4.111 7.532 7.083 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.306 5.037 5.363 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.011 6.624 4.680 1.00 0.00 H new ATOM 0 HG CYS A 34 6.765 6.030 4.363 1.00 0.00 H new ATOM 475 N LYS A 35 1.605 5.461 6.942 1.00 0.00 N ATOM 476 CA LYS A 35 0.158 5.361 6.794 1.00 0.00 C ATOM 477 C LYS A 35 -0.557 6.112 7.913 1.00 0.00 C ATOM 478 O LYS A 35 -1.513 6.848 7.668 1.00 0.00 O ATOM 479 CB LYS A 35 -0.276 3.893 6.793 1.00 0.00 C ATOM 480 CG LYS A 35 -1.693 3.677 7.294 1.00 0.00 C ATOM 481 CD LYS A 35 -2.720 4.006 6.224 1.00 0.00 C ATOM 482 CE LYS A 35 -4.067 4.361 6.834 1.00 0.00 C ATOM 483 NZ LYS A 35 -4.953 3.170 6.954 1.00 0.00 N ATOM 0 H LYS A 35 2.048 4.625 7.322 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.116 5.815 5.842 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.194 3.499 5.780 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.411 3.319 7.415 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.814 2.641 7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.868 4.300 8.171 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.362 4.839 5.619 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.836 3.153 5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.915 4.801 7.820 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.556 5.117 6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.827 3.436 7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.188 2.815 6.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.463 2.426 7.490 1.00 0.00 H new ATOM 497 N VAL A 36 -0.087 5.922 9.141 1.00 0.00 N ATOM 498 CA VAL A 36 -0.679 6.583 10.298 1.00 0.00 C ATOM 499 C VAL A 36 -0.148 8.004 10.450 1.00 0.00 C ATOM 500 O VAL A 36 -0.890 8.921 10.802 1.00 0.00 O ATOM 501 CB VAL A 36 -0.401 5.801 11.595 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.031 4.418 11.531 1.00 0.00 C ATOM 503 CG2 VAL A 36 1.096 5.703 11.847 1.00 0.00 C ATOM 0 H VAL A 36 0.703 5.315 9.361 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.755 6.617 10.127 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.852 6.341 12.428 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.824 3.881 12.456 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.109 4.515 11.401 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.612 3.866 10.689 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.274 5.147 12.768 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.572 5.187 11.013 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.516 6.705 11.941 1.00 0.00 H new ATOM 513 N PHE A 37 1.141 8.180 10.182 1.00 0.00 N ATOM 514 CA PHE A 37 1.773 9.490 10.289 1.00 0.00 C ATOM 515 C PHE A 37 2.000 10.099 8.909 1.00 0.00 C ATOM 516 O PHE A 37 1.531 11.198 8.618 1.00 0.00 O ATOM 517 CB PHE A 37 3.104 9.378 11.035 1.00 0.00 C ATOM 518 CG PHE A 37 3.022 8.553 12.287 1.00 0.00 C ATOM 519 CD1 PHE A 37 2.304 9.003 13.384 1.00 0.00 C ATOM 520 CD2 PHE A 37 3.662 7.327 12.368 1.00 0.00 C ATOM 521 CE1 PHE A 37 2.228 8.246 14.538 1.00 0.00 C ATOM 522 CE2 PHE A 37 3.589 6.565 13.519 1.00 0.00 C ATOM 523 CZ PHE A 37 2.870 7.025 14.605 1.00 0.00 C ATOM 0 H PHE A 37 1.769 7.432 9.889 1.00 0.00 H new ATOM 0 HA PHE A 37 1.104 10.144 10.849 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.849 8.941 10.370 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.453 10.378 11.291 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.798 9.956 13.336 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.225 6.962 11.522 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.667 8.609 15.387 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.093 5.611 13.569 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.810 6.431 15.505 1.00 0.00 H new ATOM 533 N GLY A 38 2.725 9.375 8.061 1.00 0.00 N ATOM 534 CA GLY A 38 3.003 9.859 6.721 1.00 0.00 C ATOM 535 C GLY A 38 1.760 10.369 6.019 1.00 0.00 C ATOM 536 O GLY A 38 0.660 10.310 6.570 1.00 0.00 O ATOM 0 H GLY A 38 3.125 8.462 8.278 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.741 10.659 6.773 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.445 9.055 6.132 1.00 0.00 H new ATOM 540 N ILE A 39 1.934 10.872 4.802 1.00 0.00 N ATOM 541 CA ILE A 39 0.817 11.394 4.025 1.00 0.00 C ATOM 542 C ILE A 39 0.018 10.265 3.383 1.00 0.00 C ATOM 543 O ILE A 39 -0.867 10.505 2.561 1.00 0.00 O ATOM 544 CB ILE A 39 1.299 12.357 2.924 1.00 0.00 C ATOM 545 CG1 ILE A 39 2.208 11.623 1.935 1.00 0.00 C ATOM 546 CG2 ILE A 39 2.026 13.544 3.539 1.00 0.00 C ATOM 547 CD1 ILE A 39 1.460 10.993 0.781 1.00 0.00 C ATOM 0 H ILE A 39 2.838 10.929 4.333 1.00 0.00 H new ATOM 0 HA ILE A 39 0.177 11.939 4.719 1.00 0.00 H new ATOM 0 HB ILE A 39 0.430 12.729 2.382 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.944 12.324 1.541 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.759 10.848 2.467 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.360 14.215 2.748 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.350 14.078 4.207 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.889 13.190 4.103 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.167 10.490 0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.743 10.267 1.165 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.931 11.767 0.225 1.00 0.00 H new ATOM 559 N HIS A 40 0.336 9.032 3.764 1.00 0.00 N ATOM 560 CA HIS A 40 -0.354 7.864 3.227 1.00 0.00 C ATOM 561 C HIS A 40 -1.595 7.538 4.054 1.00 0.00 C ATOM 562 O HIS A 40 -2.001 6.381 4.154 1.00 0.00 O ATOM 563 CB HIS A 40 0.585 6.658 3.200 1.00 0.00 C ATOM 564 CG HIS A 40 1.640 6.745 2.140 1.00 0.00 C ATOM 565 ND1 HIS A 40 1.533 6.116 0.918 1.00 0.00 N ATOM 566 CD2 HIS A 40 2.829 7.393 2.125 1.00 0.00 C ATOM 567 CE1 HIS A 40 2.610 6.373 0.197 1.00 0.00 C ATOM 568 NE2 HIS A 40 3.412 7.146 0.907 1.00 0.00 N ATOM 0 H HIS A 40 1.067 8.816 4.442 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.667 8.094 2.209 1.00 0.00 H new ATOM 0 HB2 HIS A 40 1.066 6.561 4.173 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.003 5.754 3.043 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.242 7.993 2.923 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.802 6.012 -0.803 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.317 7.502 0.600 1.00 0.00 H new ATOM 576 N LYS A 41 -2.192 8.567 4.645 1.00 0.00 N ATOM 577 CA LYS A 41 -3.387 8.392 5.462 1.00 0.00 C ATOM 578 C LYS A 41 -4.618 8.177 4.588 1.00 0.00 C ATOM 579 O LYS A 41 -5.461 7.332 4.884 1.00 0.00 O ATOM 580 CB LYS A 41 -3.596 9.611 6.365 1.00 0.00 C ATOM 581 CG LYS A 41 -2.462 9.838 7.350 1.00 0.00 C ATOM 582 CD LYS A 41 -2.829 10.885 8.389 1.00 0.00 C ATOM 583 CE LYS A 41 -2.391 12.276 7.958 1.00 0.00 C ATOM 584 NZ LYS A 41 -0.917 12.357 7.762 1.00 0.00 N ATOM 0 H LYS A 41 -1.868 9.531 4.574 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.245 7.507 6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.709 10.499 5.743 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.527 9.488 6.918 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.218 8.900 7.848 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.569 10.155 6.812 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.907 10.876 8.551 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.361 10.634 9.341 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.896 12.545 7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.698 13.003 8.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.617 13.353 7.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.437 11.831 8.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.666 11.944 6.841 1.00 0.00 H new ATOM 598 N ALA A 42 -4.714 8.948 3.509 1.00 0.00 N ATOM 599 CA ALA A 42 -5.840 8.839 2.590 1.00 0.00 C ATOM 600 C ALA A 42 -5.807 7.514 1.837 1.00 0.00 C ATOM 601 O ALA A 42 -6.822 7.068 1.299 1.00 0.00 O ATOM 602 CB ALA A 42 -5.838 10.005 1.612 1.00 0.00 C ATOM 0 H ALA A 42 -4.025 9.655 3.250 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.759 8.872 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.684 9.911 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.918 10.942 2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.910 9.998 1.040 1.00 0.00 H new ATOM 608 N CYS A 43 -4.636 6.888 1.800 1.00 0.00 N ATOM 609 CA CYS A 43 -4.470 5.614 1.111 1.00 0.00 C ATOM 610 C CYS A 43 -5.171 4.490 1.869 1.00 0.00 C ATOM 611 O CYS A 43 -5.813 4.725 2.893 1.00 0.00 O ATOM 612 CB CYS A 43 -2.984 5.286 0.951 1.00 0.00 C ATOM 613 SG CYS A 43 -2.156 6.217 -0.378 1.00 0.00 S ATOM 0 H CYS A 43 -3.787 7.243 2.240 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.924 5.702 0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.475 5.488 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.878 4.219 0.754 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.920 5.827 -0.476 1.00 0.00 H new ATOM 618 N GLU A 44 -5.043 3.269 1.359 1.00 0.00 N ATOM 619 CA GLU A 44 -5.664 2.110 1.988 1.00 0.00 C ATOM 620 C GLU A 44 -4.653 0.982 2.171 1.00 0.00 C ATOM 621 O GLU A 44 -4.279 0.307 1.213 1.00 0.00 O ATOM 622 CB GLU A 44 -6.846 1.619 1.149 1.00 0.00 C ATOM 623 CG GLU A 44 -7.786 2.730 0.712 1.00 0.00 C ATOM 624 CD GLU A 44 -8.082 3.715 1.827 1.00 0.00 C ATOM 625 OE1 GLU A 44 -8.211 3.274 2.988 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.185 4.925 1.537 1.00 0.00 O ATOM 0 H GLU A 44 -4.515 3.057 0.512 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.026 2.413 2.971 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -6.465 1.108 0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.409 0.884 1.725 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.346 3.263 -0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -8.721 2.293 0.360 1.00 0.00 H new ATOM 633 N VAL A 45 -4.213 0.785 3.410 1.00 0.00 N ATOM 634 CA VAL A 45 -3.245 -0.260 3.721 1.00 0.00 C ATOM 635 C VAL A 45 -3.942 -1.580 4.032 1.00 0.00 C ATOM 636 O VAL A 45 -5.073 -1.596 4.516 1.00 0.00 O ATOM 637 CB VAL A 45 -2.357 0.134 4.916 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.551 1.383 4.594 1.00 0.00 C ATOM 639 CG2 VAL A 45 -3.205 0.343 6.162 1.00 0.00 C ATOM 0 H VAL A 45 -4.512 1.336 4.215 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.618 -0.383 2.838 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.658 -0.679 5.111 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.930 1.646 5.450 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.915 1.193 3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.229 2.207 4.372 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.562 0.621 6.997 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.928 1.138 5.981 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.733 -0.580 6.402 1.00 0.00 H new ATOM 649 N ALA A 46 -3.258 -2.684 3.752 1.00 0.00 N ATOM 650 CA ALA A 46 -3.811 -4.009 4.004 1.00 0.00 C ATOM 651 C ALA A 46 -2.788 -4.909 4.689 1.00 0.00 C ATOM 652 O ALA A 46 -1.582 -4.662 4.649 1.00 0.00 O ATOM 653 CB ALA A 46 -4.284 -4.640 2.704 1.00 0.00 C ATOM 0 H ALA A 46 -2.320 -2.687 3.351 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.665 -3.898 4.672 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.694 -5.629 2.908 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.054 -4.013 2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.443 -4.731 2.017 1.00 0.00 H new ATOM 659 N PRO A 47 -3.277 -5.978 5.335 1.00 0.00 N ATOM 660 CA PRO A 47 -2.422 -6.936 6.042 1.00 0.00 C ATOM 661 C PRO A 47 -1.580 -7.775 5.087 1.00 0.00 C ATOM 662 O PRO A 47 -2.021 -8.822 4.610 1.00 0.00 O ATOM 663 CB PRO A 47 -3.422 -7.820 6.790 1.00 0.00 C ATOM 664 CG PRO A 47 -4.680 -7.724 5.997 1.00 0.00 C ATOM 665 CD PRO A 47 -4.703 -6.334 5.424 1.00 0.00 C ATOM 0 HA PRO A 47 -1.703 -6.438 6.693 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.071 -8.850 6.852 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.571 -7.472 7.812 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.700 -8.473 5.205 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.552 -7.901 6.626 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.185 -6.310 4.447 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.250 -5.644 6.066 1.00 0.00 H new ATOM 673 N LEU A 48 -0.366 -7.311 4.812 1.00 0.00 N ATOM 674 CA LEU A 48 0.539 -8.020 3.914 1.00 0.00 C ATOM 675 C LEU A 48 0.383 -9.530 4.063 1.00 0.00 C ATOM 676 O LEU A 48 0.166 -10.241 3.082 1.00 0.00 O ATOM 677 CB LEU A 48 1.988 -7.615 4.193 1.00 0.00 C ATOM 678 CG LEU A 48 2.983 -7.856 3.058 1.00 0.00 C ATOM 679 CD1 LEU A 48 2.705 -6.914 1.897 1.00 0.00 C ATOM 680 CD2 LEU A 48 4.411 -7.686 3.555 1.00 0.00 C ATOM 0 H LEU A 48 0.014 -6.447 5.198 1.00 0.00 H new ATOM 0 HA LEU A 48 0.283 -7.747 2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.006 -6.555 4.446 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.333 -8.158 5.073 1.00 0.00 H new ATOM 0 HG LEU A 48 2.862 -8.880 2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.423 -7.100 1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.695 -7.084 1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.798 -5.882 2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.106 -7.861 2.733 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.546 -6.673 3.934 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.606 -8.402 4.354 1.00 0.00 H new