USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=16 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 20 ASN : amide:sc= -0.184 X(o=-5.4,f=-5.8!) USER MOD Set 1.2: A 32 SER OG : rot 150:sc= -2.3! USER MOD Set 1.3: A 33 MET CE :methyl -112:sc= -2.88! (180deg=-5.09!) USER MOD Set 2.1: A 11 CYS SG : rot 95:sc= 0.792 USER MOD Set 2.2: A 14 HIS :FLIP no HE2:sc= 0.0337 F(o=-0.37,f=2.5) USER MOD Set 2.3: A 30 THR OG1 : rot 180:sc= 0.879 USER MOD Set 2.4: A 31 CYS SG : rot -66:sc= 0.219 USER MOD Set 2.5: A 34 CYS SG : rot 40:sc= 0.619 USER MOD Set 3.1: A 23 CYS SG : rot -157:sc= -1.16! USER MOD Set 3.2: A 26 CYS SG : rot -19:sc= -4.28! USER MOD Set 3.3: A 40 HIS : no HD1:sc= -0.278 K(o=-7.4,f=-8.5) USER MOD Set 3.4: A 43 CYS SG : rot 130:sc= -1.68 USER MOD Single : A 10 MET CE :methyl -166:sc= -6! (180deg=-6.57!) USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= -0.054 (180deg=-0.327) USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.0877) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.0451 USER MOD Single : A 25 THR OG1 : rot -130:sc= -0.944 USER MOD Single : A 35 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00966) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N MET A 10 13.122 -1.784 1.655 1.00 0.00 N ATOM 98 CA MET A 10 12.603 -1.082 2.823 1.00 0.00 C ATOM 99 C MET A 10 11.932 0.227 2.418 1.00 0.00 C ATOM 100 O MET A 10 12.222 0.782 1.357 1.00 0.00 O ATOM 101 CB MET A 10 13.729 -0.804 3.821 1.00 0.00 C ATOM 102 CG MET A 10 14.456 -2.057 4.281 1.00 0.00 C ATOM 103 SD MET A 10 15.612 -1.734 5.627 1.00 0.00 S ATOM 104 CE MET A 10 14.485 -1.564 7.008 1.00 0.00 C ATOM 0 HA MET A 10 11.857 -1.720 3.297 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.448 -0.123 3.365 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.315 -0.294 4.691 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.725 -2.798 4.605 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.996 -2.489 3.439 1.00 0.00 H new ATOM 0 HE1 MET A 10 15.011 -1.122 7.854 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.653 -0.921 6.721 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.105 -2.546 7.290 1.00 0.00 H new ATOM 114 N CYS A 11 11.035 0.715 3.267 1.00 0.00 N ATOM 115 CA CYS A 11 10.322 1.958 2.998 1.00 0.00 C ATOM 116 C CYS A 11 11.297 3.077 2.640 1.00 0.00 C ATOM 117 O CYS A 11 12.265 3.326 3.358 1.00 0.00 O ATOM 118 CB CYS A 11 9.486 2.365 4.212 1.00 0.00 C ATOM 119 SG CYS A 11 8.430 3.823 3.933 1.00 0.00 S ATOM 0 H CYS A 11 10.784 0.268 4.149 1.00 0.00 H new ATOM 0 HA CYS A 11 9.659 1.791 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.857 1.525 4.505 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.155 2.569 5.048 1.00 0.00 H new ATOM 0 HG CYS A 11 7.236 3.436 3.596 1.00 0.00 H new ATOM 124 N LYS A 12 11.033 3.749 1.524 1.00 0.00 N ATOM 125 CA LYS A 12 11.884 4.842 1.069 1.00 0.00 C ATOM 126 C LYS A 12 11.949 5.951 2.114 1.00 0.00 C ATOM 127 O LYS A 12 13.026 6.456 2.430 1.00 0.00 O ATOM 128 CB LYS A 12 11.364 5.404 -0.255 1.00 0.00 C ATOM 129 CG LYS A 12 9.902 5.813 -0.210 1.00 0.00 C ATOM 130 CD LYS A 12 9.233 5.643 -1.564 1.00 0.00 C ATOM 131 CE LYS A 12 8.592 4.271 -1.701 1.00 0.00 C ATOM 132 NZ LYS A 12 7.417 4.114 -0.800 1.00 0.00 N ATOM 0 H LYS A 12 10.236 3.555 0.918 1.00 0.00 H new ATOM 0 HA LYS A 12 12.889 4.448 0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.966 6.269 -0.534 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.499 4.656 -1.036 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.378 5.212 0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.824 6.853 0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.475 6.415 -1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.970 5.782 -2.355 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.280 4.118 -2.734 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.330 3.501 -1.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.799 3.361 -1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.743 3.863 0.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.887 5.008 -0.761 1.00 0.00 H new ATOM 146 N GLU A 13 10.790 6.325 2.647 1.00 0.00 N ATOM 147 CA GLU A 13 10.717 7.374 3.657 1.00 0.00 C ATOM 148 C GLU A 13 11.698 7.105 4.793 1.00 0.00 C ATOM 149 O GLU A 13 12.517 7.958 5.138 1.00 0.00 O ATOM 150 CB GLU A 13 9.294 7.481 4.211 1.00 0.00 C ATOM 151 CG GLU A 13 8.319 8.153 3.259 1.00 0.00 C ATOM 152 CD GLU A 13 8.525 9.653 3.176 1.00 0.00 C ATOM 153 OE1 GLU A 13 9.689 10.099 3.263 1.00 0.00 O ATOM 154 OE2 GLU A 13 7.522 10.382 3.025 1.00 0.00 O ATOM 0 H GLU A 13 9.889 5.917 2.396 1.00 0.00 H new ATOM 0 HA GLU A 13 10.987 8.318 3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.929 6.481 4.446 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.318 8.040 5.147 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.430 7.719 2.265 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.299 7.948 3.584 1.00 0.00 H new ATOM 161 N HIS A 14 11.610 5.912 5.373 1.00 0.00 N ATOM 162 CA HIS A 14 12.490 5.529 6.472 1.00 0.00 C ATOM 163 C HIS A 14 13.780 4.908 5.943 1.00 0.00 C ATOM 164 O HIS A 14 13.866 4.537 4.773 1.00 0.00 O ATOM 165 CB HIS A 14 11.781 4.545 7.403 1.00 0.00 C ATOM 166 CG HIS A 14 10.609 5.140 8.122 1.00 0.00 C ATOM 167 ND1 HIS A 14 10.518 5.709 9.347 1.00 0.00 N flip ATOM 168 CD2 HIS A 14 9.342 5.192 7.581 1.00 0.00 C flip ATOM 169 CE1 HIS A 14 9.211 6.091 9.521 1.00 0.00 C flip ATOM 170 NE2 HIS A 14 8.522 5.769 8.442 1.00 0.00 N flip ATOM 0 H HIS A 14 10.939 5.194 5.101 1.00 0.00 H new ATOM 0 HA HIS A 14 12.743 6.429 7.033 1.00 0.00 H new ATOM 0 HB2 HIS A 14 11.443 3.687 6.822 1.00 0.00 H new ATOM 0 HB3 HIS A 14 12.496 4.172 8.136 1.00 0.00 H new ATOM 0 HD1 HIS A 14 11.278 5.831 10.016 1.00 0.00 H new ATOM 0 HD2 HIS A 14 9.063 4.820 6.606 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.811 6.577 10.399 1.00 0.00 H new ATOM 178 N GLU A 15 14.778 4.798 6.814 1.00 0.00 N ATOM 179 CA GLU A 15 16.063 4.223 6.433 1.00 0.00 C ATOM 180 C GLU A 15 16.242 2.837 7.046 1.00 0.00 C ATOM 181 O GLU A 15 16.677 1.901 6.375 1.00 0.00 O ATOM 182 CB GLU A 15 17.207 5.138 6.873 1.00 0.00 C ATOM 183 CG GLU A 15 17.223 6.479 6.159 1.00 0.00 C ATOM 184 CD GLU A 15 18.558 7.189 6.278 1.00 0.00 C ATOM 185 OE1 GLU A 15 19.042 7.355 7.417 1.00 0.00 O ATOM 186 OE2 GLU A 15 19.118 7.577 5.232 1.00 0.00 O ATOM 0 H GLU A 15 14.722 5.099 7.787 1.00 0.00 H new ATOM 0 HA GLU A 15 16.081 4.127 5.347 1.00 0.00 H new ATOM 0 HB2 GLU A 15 17.132 5.309 7.947 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.155 4.631 6.696 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.989 6.328 5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.440 7.115 6.571 1.00 0.00 H new ATOM 193 N ASP A 16 15.904 2.714 8.325 1.00 0.00 N ATOM 194 CA ASP A 16 16.026 1.443 9.029 1.00 0.00 C ATOM 195 C ASP A 16 14.664 0.959 9.518 1.00 0.00 C ATOM 196 O ASP A 16 14.513 0.564 10.673 1.00 0.00 O ATOM 197 CB ASP A 16 16.986 1.581 10.212 1.00 0.00 C ATOM 198 CG ASP A 16 17.598 0.255 10.619 1.00 0.00 C ATOM 199 OD1 ASP A 16 16.869 -0.758 10.624 1.00 0.00 O ATOM 200 OD2 ASP A 16 18.807 0.231 10.933 1.00 0.00 O ATOM 0 H ASP A 16 15.543 3.479 8.895 1.00 0.00 H new ATOM 0 HA ASP A 16 16.424 0.707 8.331 1.00 0.00 H new ATOM 0 HB2 ASP A 16 17.781 2.280 9.951 1.00 0.00 H new ATOM 0 HB3 ASP A 16 16.452 2.007 11.061 1.00 0.00 H new ATOM 205 N GLU A 17 13.676 0.993 8.629 1.00 0.00 N ATOM 206 CA GLU A 17 12.326 0.560 8.971 1.00 0.00 C ATOM 207 C GLU A 17 11.797 -0.434 7.941 1.00 0.00 C ATOM 208 O GLU A 17 11.318 -0.045 6.875 1.00 0.00 O ATOM 209 CB GLU A 17 11.388 1.765 9.063 1.00 0.00 C ATOM 210 CG GLU A 17 10.096 1.474 9.808 1.00 0.00 C ATOM 211 CD GLU A 17 10.336 0.891 11.187 1.00 0.00 C ATOM 212 OE1 GLU A 17 11.429 1.122 11.746 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.432 0.205 11.707 1.00 0.00 O ATOM 0 H GLU A 17 13.785 1.316 7.668 1.00 0.00 H new ATOM 0 HA GLU A 17 12.365 0.065 9.941 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.909 2.583 9.561 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.148 2.106 8.056 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.520 2.395 9.902 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.493 0.779 9.224 1.00 0.00 H new ATOM 220 N LYS A 18 11.886 -1.719 8.266 1.00 0.00 N ATOM 221 CA LYS A 18 11.416 -2.770 7.371 1.00 0.00 C ATOM 222 C LYS A 18 9.934 -2.593 7.056 1.00 0.00 C ATOM 223 O LYS A 18 9.202 -1.951 7.810 1.00 0.00 O ATOM 224 CB LYS A 18 11.655 -4.145 7.997 1.00 0.00 C ATOM 225 CG LYS A 18 10.665 -4.494 9.096 1.00 0.00 C ATOM 226 CD LYS A 18 11.122 -3.965 10.446 1.00 0.00 C ATOM 227 CE LYS A 18 10.418 -2.665 10.802 1.00 0.00 C ATOM 228 NZ LYS A 18 8.988 -2.887 11.154 1.00 0.00 N ATOM 0 H LYS A 18 12.280 -2.058 9.144 1.00 0.00 H new ATOM 0 HA LYS A 18 11.978 -2.699 6.440 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.601 -4.904 7.217 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.665 -4.178 8.405 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.688 -4.077 8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.546 -5.576 9.149 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.924 -4.710 11.216 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.200 -3.804 10.429 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.929 -2.193 11.641 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.482 -1.975 9.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.621 -2.055 11.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.436 -3.036 10.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.907 -3.725 11.764 1.00 0.00 H new ATOM 242 N ILE A 19 9.499 -3.167 5.939 1.00 0.00 N ATOM 243 CA ILE A 19 8.104 -3.075 5.527 1.00 0.00 C ATOM 244 C ILE A 19 7.204 -3.896 6.444 1.00 0.00 C ATOM 245 O ILE A 19 7.454 -5.078 6.679 1.00 0.00 O ATOM 246 CB ILE A 19 7.913 -3.554 4.076 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.847 -2.788 3.136 1.00 0.00 C ATOM 248 CG2 ILE A 19 6.464 -3.381 3.647 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.514 -1.317 3.020 1.00 0.00 C ATOM 0 H ILE A 19 10.092 -3.700 5.304 1.00 0.00 H new ATOM 0 HA ILE A 19 7.824 -2.024 5.594 1.00 0.00 H new ATOM 0 HB ILE A 19 8.163 -4.614 4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.872 -2.893 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.804 -3.241 2.146 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.345 -3.724 2.619 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.818 -3.966 4.302 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.188 -2.328 3.712 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.216 -0.838 2.338 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.500 -1.203 2.636 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.585 -0.849 4.002 1.00 0.00 H new ATOM 261 N ASN A 20 6.156 -3.262 6.958 1.00 0.00 N ATOM 262 CA ASN A 20 5.217 -3.934 7.849 1.00 0.00 C ATOM 263 C ASN A 20 3.879 -4.168 7.153 1.00 0.00 C ATOM 264 O ASN A 20 3.315 -5.261 7.221 1.00 0.00 O ATOM 265 CB ASN A 20 5.006 -3.108 9.119 1.00 0.00 C ATOM 266 CG ASN A 20 4.149 -3.829 10.142 1.00 0.00 C ATOM 267 OD1 ASN A 20 3.708 -4.956 9.915 1.00 0.00 O ATOM 268 ND2 ASN A 20 3.911 -3.181 11.276 1.00 0.00 N ATOM 0 H ASN A 20 5.935 -2.284 6.773 1.00 0.00 H new ATOM 0 HA ASN A 20 5.640 -4.901 8.119 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.974 -2.873 9.561 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.536 -2.160 8.859 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.342 -3.616 12.002 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.297 -2.248 11.421 1.00 0.00 H new ATOM 275 N ILE A 21 3.378 -3.135 6.484 1.00 0.00 N ATOM 276 CA ILE A 21 2.108 -3.229 5.775 1.00 0.00 C ATOM 277 C ILE A 21 2.280 -2.906 4.295 1.00 0.00 C ATOM 278 O ILE A 21 3.361 -2.512 3.856 1.00 0.00 O ATOM 279 CB ILE A 21 1.056 -2.279 6.377 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.582 -0.842 6.390 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.682 -2.724 7.783 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.499 0.197 6.581 1.00 0.00 C ATOM 0 H ILE A 21 3.832 -2.224 6.418 1.00 0.00 H new ATOM 0 HA ILE A 21 1.762 -4.257 5.883 1.00 0.00 H new ATOM 0 HB ILE A 21 0.161 -2.313 5.756 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.317 -0.740 7.189 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.101 -0.645 5.452 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.062 -2.042 8.194 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.270 -3.733 7.748 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.570 -2.716 8.415 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.945 1.192 6.580 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.224 0.122 5.769 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.005 0.026 7.532 1.00 0.00 H new ATOM 294 N TYR A 22 1.208 -3.074 3.530 1.00 0.00 N ATOM 295 CA TYR A 22 1.240 -2.801 2.098 1.00 0.00 C ATOM 296 C TYR A 22 0.109 -1.859 1.697 1.00 0.00 C ATOM 297 O TYR A 22 -1.048 -2.066 2.064 1.00 0.00 O ATOM 298 CB TYR A 22 1.135 -4.106 1.306 1.00 0.00 C ATOM 299 CG TYR A 22 0.809 -3.903 -0.156 1.00 0.00 C ATOM 300 CD1 TYR A 22 -0.509 -3.831 -0.590 1.00 0.00 C ATOM 301 CD2 TYR A 22 1.818 -3.784 -1.104 1.00 0.00 C ATOM 302 CE1 TYR A 22 -0.812 -3.646 -1.926 1.00 0.00 C ATOM 303 CE2 TYR A 22 1.524 -3.598 -2.440 1.00 0.00 C ATOM 304 CZ TYR A 22 0.208 -3.529 -2.847 1.00 0.00 C ATOM 305 OH TYR A 22 -0.089 -3.345 -4.178 1.00 0.00 O ATOM 0 H TYR A 22 0.305 -3.398 3.877 1.00 0.00 H new ATOM 0 HA TYR A 22 2.190 -2.318 1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.078 -4.647 1.388 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.367 -4.734 1.757 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.310 -3.921 0.129 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.850 -3.838 -0.790 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.842 -3.593 -2.247 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.321 -3.507 -3.163 1.00 0.00 H new ATOM 0 HH TYR A 22 0.742 -3.281 -4.693 1.00 0.00 H new ATOM 315 N CYS A 23 0.453 -0.821 0.942 1.00 0.00 N ATOM 316 CA CYS A 23 -0.531 0.156 0.490 1.00 0.00 C ATOM 317 C CYS A 23 -1.219 -0.317 -0.788 1.00 0.00 C ATOM 318 O CYS A 23 -0.586 -0.903 -1.667 1.00 0.00 O ATOM 319 CB CYS A 23 0.138 1.511 0.251 1.00 0.00 C ATOM 320 SG CYS A 23 -1.028 2.907 0.150 1.00 0.00 S ATOM 0 H CYS A 23 1.406 -0.635 0.630 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.285 0.263 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.847 1.701 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.712 1.463 -0.674 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.480 3.884 -0.510 1.00 0.00 H new ATOM 325 N LEU A 24 -2.518 -0.057 -0.884 1.00 0.00 N ATOM 326 CA LEU A 24 -3.293 -0.455 -2.054 1.00 0.00 C ATOM 327 C LEU A 24 -3.438 0.707 -3.032 1.00 0.00 C ATOM 328 O LEU A 24 -2.941 0.652 -4.158 1.00 0.00 O ATOM 329 CB LEU A 24 -4.675 -0.954 -1.629 1.00 0.00 C ATOM 330 CG LEU A 24 -4.731 -2.372 -1.061 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.469 -2.680 -0.270 1.00 0.00 C ATOM 332 CD2 LEU A 24 -5.966 -2.549 -0.189 1.00 0.00 C ATOM 0 H LEU A 24 -3.057 0.427 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.760 -1.263 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.072 -0.268 -0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.339 -0.903 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.794 -3.074 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.527 -3.694 0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.600 -2.595 -0.923 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.374 -1.973 0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.989 -3.564 0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.933 -1.838 0.637 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.861 -2.371 -0.785 1.00 0.00 H new ATOM 344 N THR A 25 -4.120 1.761 -2.595 1.00 0.00 N ATOM 345 CA THR A 25 -4.330 2.936 -3.430 1.00 0.00 C ATOM 346 C THR A 25 -3.176 3.129 -4.408 1.00 0.00 C ATOM 347 O THR A 25 -3.322 2.900 -5.609 1.00 0.00 O ATOM 348 CB THR A 25 -4.484 4.210 -2.578 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.676 4.130 -1.788 1.00 0.00 O ATOM 350 CG2 THR A 25 -4.537 5.448 -3.461 1.00 0.00 C ATOM 0 H THR A 25 -4.537 1.824 -1.666 1.00 0.00 H new ATOM 0 HA THR A 25 -5.251 2.767 -3.988 1.00 0.00 H new ATOM 0 HB THR A 25 -3.618 4.288 -1.921 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.197 4.952 -1.899 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.646 6.335 -2.837 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.616 5.522 -4.040 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.387 5.375 -4.140 1.00 0.00 H new ATOM 358 N CYS A 26 -2.029 3.550 -3.886 1.00 0.00 N ATOM 359 CA CYS A 26 -0.849 3.773 -4.713 1.00 0.00 C ATOM 360 C CYS A 26 -0.198 2.449 -5.101 1.00 0.00 C ATOM 361 O CYS A 26 0.620 2.394 -6.018 1.00 0.00 O ATOM 362 CB CYS A 26 0.160 4.652 -3.971 1.00 0.00 C ATOM 363 SG CYS A 26 0.624 4.024 -2.325 1.00 0.00 S ATOM 0 H CYS A 26 -1.891 3.744 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.165 4.282 -5.623 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.060 4.746 -4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.257 5.653 -3.862 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.270 3.173 -1.917 1.00 0.00 H new ATOM 368 N GLU A 27 -0.569 1.385 -4.396 1.00 0.00 N ATOM 369 CA GLU A 27 -0.021 0.061 -4.667 1.00 0.00 C ATOM 370 C GLU A 27 1.479 0.026 -4.391 1.00 0.00 C ATOM 371 O GLU A 27 2.272 -0.351 -5.254 1.00 0.00 O ATOM 372 CB GLU A 27 -0.293 -0.341 -6.118 1.00 0.00 C ATOM 373 CG GLU A 27 -1.591 -1.109 -6.304 1.00 0.00 C ATOM 374 CD GLU A 27 -1.854 -1.468 -7.753 1.00 0.00 C ATOM 375 OE1 GLU A 27 -1.818 -0.557 -8.607 1.00 0.00 O ATOM 376 OE2 GLU A 27 -2.096 -2.661 -8.034 1.00 0.00 O ATOM 0 H GLU A 27 -1.246 1.414 -3.634 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.512 -0.650 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.320 0.557 -6.736 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.535 -0.951 -6.478 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.558 -2.021 -5.708 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.420 -0.511 -5.926 1.00 0.00 H new ATOM 383 N VAL A 28 1.862 0.423 -3.181 1.00 0.00 N ATOM 384 CA VAL A 28 3.266 0.438 -2.790 1.00 0.00 C ATOM 385 C VAL A 28 3.445 -0.074 -1.365 1.00 0.00 C ATOM 386 O VAL A 28 2.834 0.424 -0.419 1.00 0.00 O ATOM 387 CB VAL A 28 3.863 1.854 -2.894 1.00 0.00 C ATOM 388 CG1 VAL A 28 3.547 2.469 -4.249 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.346 2.734 -1.766 1.00 0.00 C ATOM 0 H VAL A 28 1.219 0.738 -2.455 1.00 0.00 H new ATOM 0 HA VAL A 28 3.793 -0.222 -3.479 1.00 0.00 H new ATOM 0 HB VAL A 28 4.946 1.781 -2.799 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.977 3.469 -4.304 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.971 1.848 -5.038 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.466 2.531 -4.377 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.778 3.731 -1.855 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.260 2.803 -1.827 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.629 2.300 -0.807 1.00 0.00 H new ATOM 399 N PRO A 29 4.303 -1.092 -1.205 1.00 0.00 N ATOM 400 CA PRO A 29 4.584 -1.694 0.102 1.00 0.00 C ATOM 401 C PRO A 29 5.371 -0.759 1.013 1.00 0.00 C ATOM 402 O PRO A 29 6.603 -0.745 0.991 1.00 0.00 O ATOM 403 CB PRO A 29 5.418 -2.928 -0.248 1.00 0.00 C ATOM 404 CG PRO A 29 6.053 -2.599 -1.554 1.00 0.00 C ATOM 405 CD PRO A 29 5.066 -1.735 -2.289 1.00 0.00 C ATOM 0 HA PRO A 29 3.670 -1.922 0.651 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.168 -3.129 0.517 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.794 -3.819 -0.324 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.997 -2.075 -1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.275 -3.504 -2.119 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.566 -1.000 -2.919 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.421 -2.326 -2.939 1.00 0.00 H new ATOM 413 N THR A 30 4.654 0.022 1.815 1.00 0.00 N ATOM 414 CA THR A 30 5.286 0.961 2.733 1.00 0.00 C ATOM 415 C THR A 30 5.070 0.542 4.183 1.00 0.00 C ATOM 416 O THR A 30 4.220 -0.299 4.476 1.00 0.00 O ATOM 417 CB THR A 30 4.744 2.390 2.537 1.00 0.00 C ATOM 418 OG1 THR A 30 5.477 3.308 3.355 1.00 0.00 O ATOM 419 CG2 THR A 30 3.265 2.460 2.888 1.00 0.00 C ATOM 0 H THR A 30 3.635 0.023 1.847 1.00 0.00 H new ATOM 0 HA THR A 30 6.353 0.951 2.510 1.00 0.00 H new ATOM 0 HB THR A 30 4.866 2.661 1.488 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.128 4.214 3.223 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.904 3.478 2.742 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.706 1.781 2.244 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.124 2.171 3.929 1.00 0.00 H new ATOM 427 N CYS A 31 5.844 1.133 5.086 1.00 0.00 N ATOM 428 CA CYS A 31 5.738 0.821 6.506 1.00 0.00 C ATOM 429 C CYS A 31 4.371 1.228 7.052 1.00 0.00 C ATOM 430 O CYS A 31 3.575 1.855 6.354 1.00 0.00 O ATOM 431 CB CYS A 31 6.843 1.532 7.290 1.00 0.00 C ATOM 432 SG CYS A 31 6.596 3.329 7.461 1.00 0.00 S ATOM 0 H CYS A 31 6.552 1.831 4.860 1.00 0.00 H new ATOM 0 HA CYS A 31 5.852 -0.256 6.625 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.911 1.089 8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.798 1.353 6.795 1.00 0.00 H new ATOM 0 HG CYS A 31 6.677 3.891 6.292 1.00 0.00 H new ATOM 437 N SER A 32 4.108 0.865 8.303 1.00 0.00 N ATOM 438 CA SER A 32 2.837 1.188 8.941 1.00 0.00 C ATOM 439 C SER A 32 2.957 2.458 9.778 1.00 0.00 C ATOM 440 O SER A 32 2.038 2.819 10.513 1.00 0.00 O ATOM 441 CB SER A 32 2.374 0.025 9.821 1.00 0.00 C ATOM 442 OG SER A 32 3.395 -0.372 10.720 1.00 0.00 O ATOM 0 H SER A 32 4.758 0.347 8.895 1.00 0.00 H new ATOM 0 HA SER A 32 2.098 1.358 8.158 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.486 0.319 10.381 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.089 -0.819 9.193 1.00 0.00 H new ATOM 0 HG SER A 32 2.990 -0.727 11.539 1.00 0.00 H new ATOM 448 N MET A 33 4.097 3.131 9.661 1.00 0.00 N ATOM 449 CA MET A 33 4.338 4.361 10.406 1.00 0.00 C ATOM 450 C MET A 33 4.014 5.584 9.554 1.00 0.00 C ATOM 451 O MET A 33 3.617 6.628 10.074 1.00 0.00 O ATOM 452 CB MET A 33 5.793 4.423 10.875 1.00 0.00 C ATOM 453 CG MET A 33 6.231 3.195 11.657 1.00 0.00 C ATOM 454 SD MET A 33 5.195 2.884 13.099 1.00 0.00 S ATOM 455 CE MET A 33 4.270 1.453 12.549 1.00 0.00 C ATOM 0 H MET A 33 4.868 2.845 9.058 1.00 0.00 H new ATOM 0 HA MET A 33 3.683 4.362 11.277 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.441 4.542 10.007 1.00 0.00 H new ATOM 0 HB3 MET A 33 5.928 5.308 11.497 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.206 2.324 11.002 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.265 3.323 11.978 1.00 0.00 H new ATOM 0 HE1 MET A 33 3.223 1.726 12.414 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.677 1.098 11.602 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.345 0.662 13.295 1.00 0.00 H new ATOM 465 N CYS A 34 4.186 5.450 8.243 1.00 0.00 N ATOM 466 CA CYS A 34 3.913 6.544 7.319 1.00 0.00 C ATOM 467 C CYS A 34 2.411 6.711 7.103 1.00 0.00 C ATOM 468 O CYS A 34 1.910 7.829 6.991 1.00 0.00 O ATOM 469 CB CYS A 34 4.608 6.293 5.979 1.00 0.00 C ATOM 470 SG CYS A 34 6.406 6.582 6.009 1.00 0.00 S ATOM 0 H CYS A 34 4.514 4.593 7.796 1.00 0.00 H new ATOM 0 HA CYS A 34 4.304 7.463 7.756 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.421 5.264 5.672 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.160 6.938 5.223 1.00 0.00 H new ATOM 0 HG CYS A 34 6.899 6.132 7.124 1.00 0.00 H new ATOM 475 N LYS A 35 1.699 5.591 7.045 1.00 0.00 N ATOM 476 CA LYS A 35 0.255 5.611 6.844 1.00 0.00 C ATOM 477 C LYS A 35 -0.437 6.396 7.953 1.00 0.00 C ATOM 478 O LYS A 35 -1.109 7.395 7.693 1.00 0.00 O ATOM 479 CB LYS A 35 -0.294 4.183 6.796 1.00 0.00 C ATOM 480 CG LYS A 35 -1.811 4.114 6.796 1.00 0.00 C ATOM 481 CD LYS A 35 -2.368 4.089 8.210 1.00 0.00 C ATOM 482 CE LYS A 35 -3.747 3.449 8.254 1.00 0.00 C ATOM 483 NZ LYS A 35 -4.746 4.229 7.474 1.00 0.00 N ATOM 0 H LYS A 35 2.099 4.657 7.134 1.00 0.00 H new ATOM 0 HA LYS A 35 0.052 6.104 5.893 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.084 3.687 5.902 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.087 3.627 7.653 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.215 4.973 6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.136 3.222 6.260 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.689 3.538 8.860 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.425 5.106 8.598 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.689 2.435 7.859 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.077 3.369 9.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.686 3.798 7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.771 5.208 7.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.480 4.227 6.469 1.00 0.00 H new ATOM 497 N VAL A 36 -0.269 5.940 9.190 1.00 0.00 N ATOM 498 CA VAL A 36 -0.876 6.601 10.338 1.00 0.00 C ATOM 499 C VAL A 36 -0.119 7.873 10.703 1.00 0.00 C ATOM 500 O VAL A 36 -0.715 8.863 11.129 1.00 0.00 O ATOM 501 CB VAL A 36 -0.917 5.671 11.565 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.803 4.466 11.292 1.00 0.00 C ATOM 503 CG2 VAL A 36 0.489 5.234 11.949 1.00 0.00 C ATOM 0 H VAL A 36 0.283 5.114 9.422 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.896 6.858 10.052 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.343 6.222 12.403 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.820 3.820 12.170 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.816 4.802 11.069 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.410 3.911 10.441 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.441 4.577 12.818 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.945 4.700 11.115 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.090 6.111 12.190 1.00 0.00 H new ATOM 513 N PHE A 37 1.198 7.840 10.533 1.00 0.00 N ATOM 514 CA PHE A 37 2.038 8.991 10.845 1.00 0.00 C ATOM 515 C PHE A 37 3.006 9.283 9.702 1.00 0.00 C ATOM 516 O PHE A 37 4.210 9.056 9.819 1.00 0.00 O ATOM 517 CB PHE A 37 2.818 8.744 12.138 1.00 0.00 C ATOM 518 CG PHE A 37 2.041 7.978 13.170 1.00 0.00 C ATOM 519 CD1 PHE A 37 0.803 8.427 13.598 1.00 0.00 C ATOM 520 CD2 PHE A 37 2.548 6.807 13.710 1.00 0.00 C ATOM 521 CE1 PHE A 37 0.086 7.724 14.548 1.00 0.00 C ATOM 522 CE2 PHE A 37 1.836 6.100 14.660 1.00 0.00 C ATOM 523 CZ PHE A 37 0.602 6.559 15.079 1.00 0.00 C ATOM 0 H PHE A 37 1.707 7.029 10.181 1.00 0.00 H new ATOM 0 HA PHE A 37 1.390 9.857 10.979 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.731 8.198 11.903 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.120 9.703 12.560 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.393 9.337 13.185 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.511 6.443 13.385 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.878 8.086 14.875 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.244 5.190 15.074 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.042 6.008 15.820 1.00 0.00 H new ATOM 533 N GLY A 38 2.470 9.790 8.595 1.00 0.00 N ATOM 534 CA GLY A 38 3.299 10.105 7.447 1.00 0.00 C ATOM 535 C GLY A 38 2.556 10.908 6.398 1.00 0.00 C ATOM 536 O GLY A 38 2.134 12.036 6.655 1.00 0.00 O ATOM 0 H GLY A 38 1.477 9.988 8.474 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.174 10.666 7.777 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.663 9.180 7.001 1.00 0.00 H new ATOM 540 N ILE A 39 2.397 10.328 5.213 1.00 0.00 N ATOM 541 CA ILE A 39 1.701 10.998 4.122 1.00 0.00 C ATOM 542 C ILE A 39 0.606 10.110 3.541 1.00 0.00 C ATOM 543 O ILE A 39 -0.401 10.600 3.030 1.00 0.00 O ATOM 544 CB ILE A 39 2.672 11.400 2.997 1.00 0.00 C ATOM 545 CG1 ILE A 39 3.321 10.157 2.386 1.00 0.00 C ATOM 546 CG2 ILE A 39 3.733 12.352 3.528 1.00 0.00 C ATOM 547 CD1 ILE A 39 2.548 9.582 1.220 1.00 0.00 C ATOM 0 H ILE A 39 2.741 9.395 4.984 1.00 0.00 H new ATOM 0 HA ILE A 39 1.251 11.898 4.541 1.00 0.00 H new ATOM 0 HB ILE A 39 2.109 11.913 2.217 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.328 10.409 2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.421 9.393 3.157 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.412 12.627 2.721 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.254 13.249 3.920 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.295 11.863 4.324 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.067 8.703 0.837 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.549 9.298 1.550 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.470 10.330 0.431 1.00 0.00 H new ATOM 559 N HIS A 40 0.810 8.799 3.624 1.00 0.00 N ATOM 560 CA HIS A 40 -0.161 7.840 3.108 1.00 0.00 C ATOM 561 C HIS A 40 -1.430 7.842 3.956 1.00 0.00 C ATOM 562 O HIS A 40 -1.716 6.878 4.667 1.00 0.00 O ATOM 563 CB HIS A 40 0.443 6.436 3.077 1.00 0.00 C ATOM 564 CG HIS A 40 1.576 6.293 2.108 1.00 0.00 C ATOM 565 ND1 HIS A 40 1.391 6.044 0.764 1.00 0.00 N ATOM 566 CD2 HIS A 40 2.915 6.367 2.294 1.00 0.00 C ATOM 567 CE1 HIS A 40 2.566 5.970 0.166 1.00 0.00 C ATOM 568 NE2 HIS A 40 3.508 6.163 1.072 1.00 0.00 N ATOM 0 H HIS A 40 1.638 8.377 4.043 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.423 8.137 2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.795 6.179 4.076 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.337 5.719 2.820 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.422 6.552 3.229 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.729 5.783 -0.885 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.512 6.161 0.893 1.00 0.00 H new ATOM 576 N LYS A 41 -2.187 8.931 3.876 1.00 0.00 N ATOM 577 CA LYS A 41 -3.425 9.059 4.635 1.00 0.00 C ATOM 578 C LYS A 41 -4.635 8.750 3.759 1.00 0.00 C ATOM 579 O LYS A 41 -5.546 8.034 4.173 1.00 0.00 O ATOM 580 CB LYS A 41 -3.549 10.470 5.215 1.00 0.00 C ATOM 581 CG LYS A 41 -2.448 10.821 6.201 1.00 0.00 C ATOM 582 CD LYS A 41 -2.871 11.946 7.131 1.00 0.00 C ATOM 583 CE LYS A 41 -3.695 11.424 8.298 1.00 0.00 C ATOM 584 NZ LYS A 41 -4.347 12.529 9.055 1.00 0.00 N ATOM 0 H LYS A 41 -1.965 9.738 3.293 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.396 8.338 5.452 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.538 11.192 4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.514 10.566 5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.190 9.940 6.788 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.551 11.116 5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.987 12.459 7.509 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.452 12.681 6.574 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.457 10.739 7.927 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.053 10.853 8.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.899 12.132 9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.619 13.169 9.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.979 13.058 8.421 1.00 0.00 H new ATOM 598 N ALA A 42 -4.636 9.294 2.546 1.00 0.00 N ATOM 599 CA ALA A 42 -5.732 9.074 1.611 1.00 0.00 C ATOM 600 C ALA A 42 -5.558 7.756 0.863 1.00 0.00 C ATOM 601 O ALA A 42 -5.960 7.630 -0.294 1.00 0.00 O ATOM 602 CB ALA A 42 -5.828 10.232 0.629 1.00 0.00 C ATOM 0 H ALA A 42 -3.890 9.890 2.188 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.659 9.018 2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.651 10.055 -0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.007 11.158 1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.895 10.314 0.071 1.00 0.00 H new ATOM 608 N CYS A 43 -4.957 6.777 1.531 1.00 0.00 N ATOM 609 CA CYS A 43 -4.729 5.469 0.929 1.00 0.00 C ATOM 610 C CYS A 43 -5.420 4.372 1.735 1.00 0.00 C ATOM 611 O CYS A 43 -6.038 4.641 2.764 1.00 0.00 O ATOM 612 CB CYS A 43 -3.230 5.181 0.836 1.00 0.00 C ATOM 613 SG CYS A 43 -2.388 6.055 -0.523 1.00 0.00 S ATOM 0 H CYS A 43 -4.619 6.865 2.489 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.153 5.480 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.759 5.458 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.084 4.108 0.709 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.331 6.656 -0.063 1.00 0.00 H new ATOM 618 N GLU A 44 -5.308 3.136 1.258 1.00 0.00 N ATOM 619 CA GLU A 44 -5.922 1.999 1.934 1.00 0.00 C ATOM 620 C GLU A 44 -4.915 0.867 2.117 1.00 0.00 C ATOM 621 O GLU A 44 -4.523 0.208 1.154 1.00 0.00 O ATOM 622 CB GLU A 44 -7.131 1.498 1.142 1.00 0.00 C ATOM 623 CG GLU A 44 -8.063 2.609 0.688 1.00 0.00 C ATOM 624 CD GLU A 44 -8.262 3.674 1.748 1.00 0.00 C ATOM 625 OE1 GLU A 44 -8.355 3.314 2.940 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.324 4.868 1.386 1.00 0.00 O ATOM 0 H GLU A 44 -4.799 2.897 0.407 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.254 2.330 2.918 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -6.780 0.949 0.268 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.691 0.794 1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.660 3.070 -0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.030 2.181 0.422 1.00 0.00 H new ATOM 633 N VAL A 45 -4.501 0.646 3.361 1.00 0.00 N ATOM 634 CA VAL A 45 -3.541 -0.406 3.672 1.00 0.00 C ATOM 635 C VAL A 45 -4.249 -1.689 4.093 1.00 0.00 C ATOM 636 O VAL A 45 -5.301 -1.649 4.730 1.00 0.00 O ATOM 637 CB VAL A 45 -2.576 0.027 4.792 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.889 1.334 4.429 1.00 0.00 C ATOM 639 CG2 VAL A 45 -3.319 0.154 6.114 1.00 0.00 C ATOM 0 H VAL A 45 -4.816 1.182 4.170 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.969 -0.592 2.763 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.809 -0.739 4.904 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.211 1.624 5.232 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.324 1.204 3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.639 2.112 4.288 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.623 0.461 6.895 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.108 0.900 6.018 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.759 -0.808 6.378 1.00 0.00 H new ATOM 649 N ALA A 46 -3.664 -2.827 3.733 1.00 0.00 N ATOM 650 CA ALA A 46 -4.237 -4.122 4.076 1.00 0.00 C ATOM 651 C ALA A 46 -3.241 -4.974 4.855 1.00 0.00 C ATOM 652 O ALA A 46 -2.055 -4.656 4.949 1.00 0.00 O ATOM 653 CB ALA A 46 -4.686 -4.851 2.817 1.00 0.00 C ATOM 0 H ALA A 46 -2.793 -2.878 3.204 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.105 -3.950 4.713 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.112 -5.817 3.088 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.438 -4.255 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.830 -5.004 2.160 1.00 0.00 H new ATOM 659 N PRO A 47 -3.732 -6.083 5.429 1.00 0.00 N ATOM 660 CA PRO A 47 -2.901 -7.003 6.211 1.00 0.00 C ATOM 661 C PRO A 47 -1.912 -7.773 5.342 1.00 0.00 C ATOM 662 O PRO A 47 -2.226 -8.848 4.830 1.00 0.00 O ATOM 663 CB PRO A 47 -3.921 -7.959 6.835 1.00 0.00 C ATOM 664 CG PRO A 47 -5.089 -7.921 5.912 1.00 0.00 C ATOM 665 CD PRO A 47 -5.135 -6.524 5.358 1.00 0.00 C ATOM 0 HA PRO A 47 -2.287 -6.476 6.941 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.517 -8.968 6.921 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.200 -7.640 7.839 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.979 -8.654 5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -6.012 -8.162 6.440 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.509 -6.510 4.334 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.789 -5.880 5.946 1.00 0.00 H new ATOM 673 N LEU A 48 -0.716 -7.217 5.180 1.00 0.00 N ATOM 674 CA LEU A 48 0.320 -7.851 4.373 1.00 0.00 C ATOM 675 C LEU A 48 0.326 -9.362 4.584 1.00 0.00 C ATOM 676 O LEU A 48 0.502 -10.129 3.638 1.00 0.00 O ATOM 677 CB LEU A 48 1.692 -7.271 4.720 1.00 0.00 C ATOM 678 CG LEU A 48 2.817 -7.568 3.729 1.00 0.00 C ATOM 679 CD1 LEU A 48 2.547 -6.887 2.396 1.00 0.00 C ATOM 680 CD2 LEU A 48 4.158 -7.124 4.295 1.00 0.00 C ATOM 0 H LEU A 48 -0.440 -6.328 5.597 1.00 0.00 H new ATOM 0 HA LEU A 48 0.102 -7.650 3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.594 -6.189 4.814 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.987 -7.650 5.698 1.00 0.00 H new ATOM 0 HG LEU A 48 2.854 -8.645 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.358 -7.109 1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.607 -7.254 1.984 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.482 -5.809 2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.947 -7.343 3.576 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.133 -6.052 4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.355 -7.658 5.224 1.00 0.00 H new