USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 36 CYS SG : rot 108:sc= 0.23 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.418 K(o=-0.84,f=-3.9) USER MOD Set 1.3: A 55 CYS SG : rot 49:sc= -0.122 USER MOD Set 1.4: A 58 CYS SG : rot -103:sc= -1.37 USER MOD Set 2.1: A 18 CYS SG : rot -172:sc= -2.75! USER MOD Set 2.2: A 21 CYS SG : rot -45:sc= 0.962 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.53! C(o=-7.7!,f=-16!) USER MOD Set 2.4: A 44 CYS SG : rot 133:sc= -1.35 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.99 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0349 K(o=-0.035,f=-0.59) USER MOD Single : A 37 ASN : amide:sc= -2.48! C(o=-2.5!,f=-3!) USER MOD Single : A 43 SER OG : rot -24:sc= 0.641! USER MOD Single : A 51 GLN : amide:sc= -0.143 K(o=-0.14,f=-2!) USER MOD Single : A 52 HIS : no HD1:sc= -0.873 X(o=-0.87,f=-0.7) USER MOD Single : A 54 SER OG : rot 180:sc= -0.719 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.945 -15.549 0.899 1.00 0.00 N ATOM 144 CA GLY A 13 1.758 -15.273 1.688 1.00 0.00 C ATOM 145 C GLY A 13 1.925 -15.664 3.142 1.00 0.00 C ATOM 146 O GLY A 13 1.007 -16.210 3.755 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.523 -14.211 1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.911 -15.813 1.265 1.00 0.00 H new ATOM 150 N SER A 14 3.100 -15.386 3.697 1.00 0.00 N ATOM 151 CA SER A 14 3.386 -15.717 5.088 1.00 0.00 C ATOM 152 C SER A 14 3.089 -14.531 6.002 1.00 0.00 C ATOM 153 O SER A 14 3.836 -13.554 6.031 1.00 0.00 O ATOM 154 CB SER A 14 4.848 -16.141 5.243 1.00 0.00 C ATOM 155 OG SER A 14 5.127 -17.300 4.478 1.00 0.00 O ATOM 0 H SER A 14 3.870 -14.932 3.205 1.00 0.00 H new ATOM 0 HA SER A 14 2.741 -16.547 5.378 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.501 -15.327 4.927 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.064 -16.334 6.294 1.00 0.00 H new ATOM 0 HG SER A 14 6.068 -17.549 4.593 1.00 0.00 H new ATOM 161 N GLY A 15 1.991 -14.626 6.746 1.00 0.00 N ATOM 162 CA GLY A 15 1.614 -13.556 7.650 1.00 0.00 C ATOM 163 C GLY A 15 1.968 -12.186 7.107 1.00 0.00 C ATOM 164 O GLY A 15 2.570 -11.369 7.805 1.00 0.00 O ATOM 0 H GLY A 15 1.356 -15.425 6.739 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.541 -13.603 7.836 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.111 -13.703 8.609 1.00 0.00 H new ATOM 168 N LEU A 16 1.597 -11.933 5.857 1.00 0.00 N ATOM 169 CA LEU A 16 1.881 -10.652 5.218 1.00 0.00 C ATOM 170 C LEU A 16 0.591 -9.895 4.918 1.00 0.00 C ATOM 171 O LEU A 16 0.622 -8.763 4.438 1.00 0.00 O ATOM 172 CB LEU A 16 2.671 -10.868 3.927 1.00 0.00 C ATOM 173 CG LEU A 16 2.256 -12.071 3.079 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.755 -12.062 2.838 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.010 -12.077 1.757 1.00 0.00 C ATOM 0 H LEU A 16 1.099 -12.598 5.265 1.00 0.00 H new ATOM 0 HA LEU A 16 2.479 -10.055 5.907 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.582 -9.970 3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.725 -10.976 4.183 1.00 0.00 H new ATOM 0 HG LEU A 16 2.510 -12.980 3.624 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.478 -12.925 2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.233 -12.106 3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.476 -11.148 2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.702 -12.940 1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.787 -11.163 1.207 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.081 -12.133 1.949 1.00 0.00 H new ATOM 187 N GLU A 17 -0.542 -10.529 5.207 1.00 0.00 N ATOM 188 CA GLU A 17 -1.842 -9.914 4.969 1.00 0.00 C ATOM 189 C GLU A 17 -1.812 -8.427 5.311 1.00 0.00 C ATOM 190 O GLU A 17 -1.186 -8.015 6.288 1.00 0.00 O ATOM 191 CB GLU A 17 -2.922 -10.616 5.796 1.00 0.00 C ATOM 192 CG GLU A 17 -2.669 -10.569 7.293 1.00 0.00 C ATOM 193 CD GLU A 17 -3.725 -11.314 8.087 1.00 0.00 C ATOM 194 OE1 GLU A 17 -4.922 -11.172 7.759 1.00 0.00 O ATOM 195 OE2 GLU A 17 -3.356 -12.038 9.034 1.00 0.00 O ATOM 0 H GLU A 17 -0.585 -11.467 5.606 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.077 -10.021 3.910 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.887 -10.155 5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.990 -11.657 5.480 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.690 -10.998 7.506 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.640 -9.530 7.620 1.00 0.00 H new ATOM 202 N CYS A 18 -2.492 -7.625 4.499 1.00 0.00 N ATOM 203 CA CYS A 18 -2.543 -6.184 4.712 1.00 0.00 C ATOM 204 C CYS A 18 -3.053 -5.859 6.113 1.00 0.00 C ATOM 205 O CYS A 18 -4.105 -6.333 6.544 1.00 0.00 O ATOM 206 CB CYS A 18 -3.442 -5.523 3.665 1.00 0.00 C ATOM 207 SG CYS A 18 -4.099 -3.900 4.166 1.00 0.00 S ATOM 0 H CYS A 18 -3.016 -7.949 3.686 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.531 -5.792 4.612 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.878 -5.405 2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.277 -6.189 3.446 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.968 -3.494 3.289 1.00 0.00 H new ATOM 212 N PRO A 19 -2.290 -5.032 6.843 1.00 0.00 N ATOM 213 CA PRO A 19 -2.645 -4.624 8.206 1.00 0.00 C ATOM 214 C PRO A 19 -3.854 -3.696 8.238 1.00 0.00 C ATOM 215 O PRO A 19 -4.626 -3.698 9.197 1.00 0.00 O ATOM 216 CB PRO A 19 -1.394 -3.889 8.693 1.00 0.00 C ATOM 217 CG PRO A 19 -0.734 -3.399 7.450 1.00 0.00 C ATOM 218 CD PRO A 19 -1.024 -4.429 6.394 1.00 0.00 C ATOM 0 HA PRO A 19 -2.925 -5.476 8.826 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.653 -3.063 9.356 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.737 -4.554 9.254 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.123 -2.423 7.160 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.340 -3.283 7.598 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.122 -3.976 5.407 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.228 -5.170 6.326 1.00 0.00 H new ATOM 226 N VAL A 20 -4.015 -2.904 7.182 1.00 0.00 N ATOM 227 CA VAL A 20 -5.132 -1.972 7.089 1.00 0.00 C ATOM 228 C VAL A 20 -6.462 -2.683 7.311 1.00 0.00 C ATOM 229 O VAL A 20 -7.288 -2.242 8.110 1.00 0.00 O ATOM 230 CB VAL A 20 -5.162 -1.268 5.719 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.089 -0.062 5.758 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.758 -0.858 5.300 1.00 0.00 C ATOM 0 H VAL A 20 -3.386 -2.890 6.379 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.987 -1.226 7.871 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.548 -1.969 4.978 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.097 0.422 4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.098 -0.387 6.010 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.736 0.644 6.510 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.798 -0.362 4.330 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.342 -0.174 6.040 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.126 -1.743 5.229 1.00 0.00 H new ATOM 242 N CYS A 21 -6.662 -3.788 6.600 1.00 0.00 N ATOM 243 CA CYS A 21 -7.891 -4.562 6.719 1.00 0.00 C ATOM 244 C CYS A 21 -7.633 -5.886 7.432 1.00 0.00 C ATOM 245 O CYS A 21 -8.558 -6.522 7.940 1.00 0.00 O ATOM 246 CB CYS A 21 -8.490 -4.824 5.336 1.00 0.00 C ATOM 247 SG CYS A 21 -7.293 -5.450 4.114 1.00 0.00 S ATOM 0 H CYS A 21 -5.988 -4.167 5.935 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.600 -3.982 7.311 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.303 -5.544 5.434 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.927 -3.899 4.960 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.193 -4.761 4.192 1.00 0.00 H new ATOM 252 N LYS A 22 -6.370 -6.297 7.467 1.00 0.00 N ATOM 253 CA LYS A 22 -5.988 -7.544 8.119 1.00 0.00 C ATOM 254 C LYS A 22 -6.634 -8.740 7.427 1.00 0.00 C ATOM 255 O LYS A 22 -7.083 -9.679 8.083 1.00 0.00 O ATOM 256 CB LYS A 22 -6.390 -7.516 9.595 1.00 0.00 C ATOM 257 CG LYS A 22 -5.874 -6.300 10.343 1.00 0.00 C ATOM 258 CD LYS A 22 -4.516 -6.566 10.972 1.00 0.00 C ATOM 259 CE LYS A 22 -3.941 -5.311 11.610 1.00 0.00 C ATOM 260 NZ LYS A 22 -3.008 -5.633 12.725 1.00 0.00 N ATOM 0 H LYS A 22 -5.593 -5.784 7.051 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.905 -7.646 8.046 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.477 -7.542 9.667 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.016 -8.417 10.082 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.799 -5.455 9.658 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.587 -6.020 11.119 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.610 -7.348 11.726 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.828 -6.937 10.212 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.416 -4.727 10.854 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.754 -4.689 11.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.638 -4.751 13.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.515 -6.168 13.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.219 -6.205 12.363 1.00 0.00 H new ATOM 274 N GLU A 23 -6.676 -8.698 6.099 1.00 0.00 N ATOM 275 CA GLU A 23 -7.267 -9.779 5.319 1.00 0.00 C ATOM 276 C GLU A 23 -6.185 -10.657 4.698 1.00 0.00 C ATOM 277 O GLU A 23 -5.811 -11.688 5.256 1.00 0.00 O ATOM 278 CB GLU A 23 -8.171 -9.212 4.223 1.00 0.00 C ATOM 279 CG GLU A 23 -9.411 -8.515 4.756 1.00 0.00 C ATOM 280 CD GLU A 23 -10.592 -9.455 4.901 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.478 -10.436 5.667 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.629 -9.211 4.250 1.00 0.00 O ATOM 0 H GLU A 23 -6.308 -7.927 5.541 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.866 -10.393 5.992 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.599 -8.506 3.621 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.476 -10.022 3.561 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.185 -8.070 5.725 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.681 -7.699 4.086 1.00 0.00 H new ATOM 289 N ASP A 24 -5.686 -10.240 3.539 1.00 0.00 N ATOM 290 CA ASP A 24 -4.646 -10.987 2.841 1.00 0.00 C ATOM 291 C ASP A 24 -4.305 -10.327 1.508 1.00 0.00 C ATOM 292 O ASP A 24 -4.999 -9.413 1.061 1.00 0.00 O ATOM 293 CB ASP A 24 -5.094 -12.431 2.610 1.00 0.00 C ATOM 294 CG ASP A 24 -4.111 -13.212 1.760 1.00 0.00 C ATOM 295 OD1 ASP A 24 -2.900 -13.168 2.060 1.00 0.00 O ATOM 296 OD2 ASP A 24 -4.554 -13.869 0.794 1.00 0.00 O ATOM 0 H ASP A 24 -5.985 -9.389 3.063 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.752 -10.988 3.465 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.215 -12.929 3.572 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.070 -12.433 2.126 1.00 0.00 H new ATOM 301 N TYR A 25 -3.233 -10.796 0.880 1.00 0.00 N ATOM 302 CA TYR A 25 -2.797 -10.249 -0.400 1.00 0.00 C ATOM 303 C TYR A 25 -3.239 -11.145 -1.553 1.00 0.00 C ATOM 304 O TYR A 25 -3.967 -12.117 -1.355 1.00 0.00 O ATOM 305 CB TYR A 25 -1.276 -10.087 -0.418 1.00 0.00 C ATOM 306 CG TYR A 25 -0.780 -8.930 0.419 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.433 -7.703 0.399 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.341 -9.062 1.228 1.00 0.00 C ATOM 309 CE1 TYR A 25 -0.983 -6.642 1.161 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.797 -8.007 1.994 1.00 0.00 C ATOM 311 CZ TYR A 25 0.132 -6.799 1.958 1.00 0.00 C ATOM 312 OH TYR A 25 0.584 -5.746 2.719 1.00 0.00 O ATOM 0 H TYR A 25 -2.650 -11.553 1.236 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.261 -9.271 -0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.817 -11.008 -0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.946 -9.947 -1.447 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.307 -7.577 -0.223 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.865 -10.006 1.259 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.501 -5.695 1.133 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.670 -8.127 2.618 1.00 0.00 H new ATOM 0 HH TYR A 25 1.216 -6.076 3.391 1.00 0.00 H new ATOM 322 N ALA A 26 -2.792 -10.809 -2.759 1.00 0.00 N ATOM 323 CA ALA A 26 -3.137 -11.583 -3.945 1.00 0.00 C ATOM 324 C ALA A 26 -2.205 -11.255 -5.106 1.00 0.00 C ATOM 325 O ALA A 26 -2.012 -10.088 -5.450 1.00 0.00 O ATOM 326 CB ALA A 26 -4.584 -11.327 -4.339 1.00 0.00 C ATOM 0 H ALA A 26 -2.190 -10.006 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.018 -12.640 -3.706 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.828 -11.911 -5.226 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.241 -11.619 -3.520 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.721 -10.267 -4.554 1.00 0.00 H new ATOM 332 N LEU A 27 -1.628 -12.290 -5.706 1.00 0.00 N ATOM 333 CA LEU A 27 -0.714 -12.111 -6.829 1.00 0.00 C ATOM 334 C LEU A 27 -1.162 -10.954 -7.716 1.00 0.00 C ATOM 335 O LEU A 27 -0.354 -10.116 -8.116 1.00 0.00 O ATOM 336 CB LEU A 27 -0.630 -13.397 -7.653 1.00 0.00 C ATOM 337 CG LEU A 27 -0.155 -14.643 -6.905 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.495 -15.900 -7.691 1.00 0.00 C ATOM 339 CD2 LEU A 27 1.342 -14.568 -6.639 1.00 0.00 C ATOM 0 H LEU A 27 -1.777 -13.262 -5.434 1.00 0.00 H new ATOM 0 HA LEU A 27 0.273 -11.877 -6.429 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.616 -13.602 -8.071 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.043 -13.223 -8.493 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.673 -14.687 -5.947 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.149 -16.776 -7.143 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.574 -15.961 -7.830 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.005 -15.864 -8.664 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.662 -15.463 -6.106 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.877 -14.499 -7.586 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.560 -13.688 -6.034 1.00 0.00 H new ATOM 351 N GLY A 28 -2.456 -10.913 -8.020 1.00 0.00 N ATOM 352 CA GLY A 28 -2.989 -9.854 -8.856 1.00 0.00 C ATOM 353 C GLY A 28 -3.279 -8.588 -8.073 1.00 0.00 C ATOM 354 O GLY A 28 -3.244 -7.489 -8.625 1.00 0.00 O ATOM 0 H GLY A 28 -3.145 -11.595 -7.702 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.278 -9.631 -9.652 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.905 -10.199 -9.335 1.00 0.00 H new ATOM 358 N GLU A 29 -3.566 -8.743 -6.785 1.00 0.00 N ATOM 359 CA GLU A 29 -3.866 -7.603 -5.927 1.00 0.00 C ATOM 360 C GLU A 29 -2.689 -6.632 -5.882 1.00 0.00 C ATOM 361 O GLU A 29 -1.593 -6.988 -5.449 1.00 0.00 O ATOM 362 CB GLU A 29 -4.205 -8.076 -4.512 1.00 0.00 C ATOM 363 CG GLU A 29 -5.686 -8.340 -4.297 1.00 0.00 C ATOM 364 CD GLU A 29 -6.435 -7.110 -3.822 1.00 0.00 C ATOM 365 OE1 GLU A 29 -6.041 -6.539 -2.784 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.415 -6.718 -4.490 1.00 0.00 O ATOM 0 H GLU A 29 -3.597 -9.646 -6.313 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.728 -7.084 -6.345 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.647 -8.988 -4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.871 -7.324 -3.797 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.128 -8.692 -5.229 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.806 -9.139 -3.566 1.00 0.00 H new ATOM 373 N SER A 30 -2.926 -5.404 -6.333 1.00 0.00 N ATOM 374 CA SER A 30 -1.885 -4.383 -6.349 1.00 0.00 C ATOM 375 C SER A 30 -1.462 -4.016 -4.930 1.00 0.00 C ATOM 376 O SER A 30 -2.164 -3.287 -4.229 1.00 0.00 O ATOM 377 CB SER A 30 -2.377 -3.135 -7.085 1.00 0.00 C ATOM 378 OG SER A 30 -1.331 -2.194 -7.250 1.00 0.00 O ATOM 0 H SER A 30 -3.829 -5.092 -6.692 1.00 0.00 H new ATOM 0 HA SER A 30 -1.020 -4.789 -6.874 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.774 -3.417 -8.060 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.195 -2.679 -6.528 1.00 0.00 H new ATOM 0 HG SER A 30 -1.671 -1.407 -7.724 1.00 0.00 H new ATOM 384 N VAL A 31 -0.308 -4.527 -4.512 1.00 0.00 N ATOM 385 CA VAL A 31 0.211 -4.254 -3.177 1.00 0.00 C ATOM 386 C VAL A 31 1.300 -3.188 -3.219 1.00 0.00 C ATOM 387 O VAL A 31 2.009 -3.049 -4.216 1.00 0.00 O ATOM 388 CB VAL A 31 0.779 -5.528 -2.524 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.296 -6.238 -1.715 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.360 -6.454 -3.581 1.00 0.00 C ATOM 0 H VAL A 31 0.285 -5.133 -5.079 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.626 -3.891 -2.580 1.00 0.00 H new ATOM 0 HB VAL A 31 1.581 -5.240 -1.844 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.124 -7.136 -1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.662 -5.573 -0.933 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.121 -6.515 -2.371 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.757 -7.349 -3.102 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.579 -6.736 -4.287 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.162 -5.941 -4.113 1.00 0.00 H new ATOM 400 N ARG A 32 1.428 -2.438 -2.129 1.00 0.00 N ATOM 401 CA ARG A 32 2.431 -1.384 -2.041 1.00 0.00 C ATOM 402 C ARG A 32 3.344 -1.601 -0.838 1.00 0.00 C ATOM 403 O ARG A 32 2.878 -1.906 0.259 1.00 0.00 O ATOM 404 CB ARG A 32 1.756 -0.015 -1.942 1.00 0.00 C ATOM 405 CG ARG A 32 2.564 1.008 -1.160 1.00 0.00 C ATOM 406 CD ARG A 32 2.351 2.414 -1.697 1.00 0.00 C ATOM 407 NE ARG A 32 3.171 3.398 -0.996 1.00 0.00 N ATOM 408 CZ ARG A 32 3.509 4.575 -1.511 1.00 0.00 C ATOM 409 NH1 ARG A 32 3.100 4.913 -2.726 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.258 5.417 -0.810 1.00 0.00 N ATOM 0 H ARG A 32 0.850 -2.541 -1.295 1.00 0.00 H new ATOM 0 HA ARG A 32 3.037 -1.418 -2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.579 0.367 -2.947 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.781 -0.133 -1.469 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.279 0.972 -0.109 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.623 0.754 -1.212 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.589 2.436 -2.761 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.299 2.684 -1.600 1.00 0.00 H new ATOM 0 HE ARG A 32 3.503 3.169 -0.059 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.524 4.269 -3.268 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.361 5.817 -3.119 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.575 5.161 0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.517 6.320 -1.206 1.00 0.00 H new ATOM 424 N GLN A 33 4.646 -1.442 -1.053 1.00 0.00 N ATOM 425 CA GLN A 33 5.623 -1.622 0.014 1.00 0.00 C ATOM 426 C GLN A 33 6.101 -0.275 0.548 1.00 0.00 C ATOM 427 O GLN A 33 6.320 0.665 -0.217 1.00 0.00 O ATOM 428 CB GLN A 33 6.816 -2.436 -0.490 1.00 0.00 C ATOM 429 CG GLN A 33 7.759 -2.883 0.616 1.00 0.00 C ATOM 430 CD GLN A 33 8.382 -4.237 0.339 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.475 -4.667 -0.811 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.813 -4.917 1.395 1.00 0.00 N ATOM 0 H GLN A 33 5.048 -1.189 -1.956 1.00 0.00 H new ATOM 0 HA GLN A 33 5.140 -2.164 0.827 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.448 -3.315 -1.019 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.373 -1.839 -1.212 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.549 -2.142 0.737 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.214 -2.924 1.559 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.716 -4.522 2.330 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.241 -5.834 1.271 1.00 0.00 H new ATOM 441 N LEU A 34 6.260 -0.189 1.864 1.00 0.00 N ATOM 442 CA LEU A 34 6.711 1.044 2.501 1.00 0.00 C ATOM 443 C LEU A 34 8.208 0.991 2.788 1.00 0.00 C ATOM 444 O LEU A 34 8.820 -0.076 2.833 1.00 0.00 O ATOM 445 CB LEU A 34 5.939 1.282 3.800 1.00 0.00 C ATOM 446 CG LEU A 34 4.532 1.862 3.648 1.00 0.00 C ATOM 447 CD1 LEU A 34 3.986 2.297 4.999 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.539 3.029 2.672 1.00 0.00 C ATOM 0 H LEU A 34 6.084 -0.958 2.511 1.00 0.00 H new ATOM 0 HA LEU A 34 6.520 1.870 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.864 0.334 4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.522 1.956 4.428 1.00 0.00 H new ATOM 0 HG LEU A 34 3.880 1.085 3.249 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.984 2.707 4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.944 1.438 5.668 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.638 3.058 5.427 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.530 3.429 2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.205 3.809 3.042 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.887 2.686 1.698 1.00 0.00 H new ATOM 460 N PRO A 35 8.814 2.171 2.989 1.00 0.00 N ATOM 461 CA PRO A 35 10.246 2.286 3.278 1.00 0.00 C ATOM 462 C PRO A 35 10.603 1.757 4.663 1.00 0.00 C ATOM 463 O PRO A 35 11.743 1.878 5.111 1.00 0.00 O ATOM 464 CB PRO A 35 10.504 3.793 3.200 1.00 0.00 C ATOM 465 CG PRO A 35 9.186 4.419 3.502 1.00 0.00 C ATOM 466 CD PRO A 35 8.147 3.483 2.950 1.00 0.00 C ATOM 0 HA PRO A 35 10.849 1.699 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.263 4.102 3.918 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.863 4.083 2.212 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.056 4.557 4.575 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.107 5.404 3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.239 3.490 3.553 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.858 3.757 1.935 1.00 0.00 H new ATOM 474 N CYS A 36 9.621 1.168 5.337 1.00 0.00 N ATOM 475 CA CYS A 36 9.830 0.619 6.671 1.00 0.00 C ATOM 476 C CYS A 36 9.706 -0.902 6.659 1.00 0.00 C ATOM 477 O CYS A 36 9.636 -1.537 7.710 1.00 0.00 O ATOM 478 CB CYS A 36 8.822 1.216 7.655 1.00 0.00 C ATOM 479 SG CYS A 36 7.104 1.222 7.048 1.00 0.00 S ATOM 0 H CYS A 36 8.672 1.059 4.981 1.00 0.00 H new ATOM 0 HA CYS A 36 10.839 0.881 6.991 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.864 0.654 8.588 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.118 2.239 7.886 1.00 0.00 H new ATOM 0 HG CYS A 36 6.414 0.325 7.689 1.00 0.00 H new ATOM 484 N ASN A 37 9.679 -1.478 5.462 1.00 0.00 N ATOM 485 CA ASN A 37 9.563 -2.925 5.313 1.00 0.00 C ATOM 486 C ASN A 37 8.143 -3.391 5.621 1.00 0.00 C ATOM 487 O ASN A 37 7.937 -4.491 6.135 1.00 0.00 O ATOM 488 CB ASN A 37 10.556 -3.635 6.234 1.00 0.00 C ATOM 489 CG ASN A 37 11.780 -2.789 6.527 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.336 -2.151 5.633 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.205 -2.779 7.785 1.00 0.00 N ATOM 0 H ASN A 37 9.736 -0.966 4.582 1.00 0.00 H new ATOM 0 HA ASN A 37 9.793 -3.178 4.278 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.061 -3.889 7.171 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.868 -4.573 5.774 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.023 -2.227 8.043 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.713 -3.323 8.494 1.00 0.00 H new ATOM 498 N HIS A 38 7.166 -2.547 5.302 1.00 0.00 N ATOM 499 CA HIS A 38 5.765 -2.873 5.543 1.00 0.00 C ATOM 500 C HIS A 38 4.944 -2.719 4.266 1.00 0.00 C ATOM 501 O HIS A 38 4.965 -1.668 3.625 1.00 0.00 O ATOM 502 CB HIS A 38 5.193 -1.978 6.642 1.00 0.00 C ATOM 503 CG HIS A 38 5.694 -2.318 8.012 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.110 -1.366 8.919 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.842 -3.513 8.629 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.494 -1.961 10.034 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.341 -3.264 9.884 1.00 0.00 N ATOM 0 H HIS A 38 7.319 -1.633 4.876 1.00 0.00 H new ATOM 0 HA HIS A 38 5.710 -3.912 5.866 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.442 -0.940 6.420 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.106 -2.054 6.632 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.611 -4.482 8.212 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.869 -1.466 10.918 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.558 -3.971 10.586 1.00 0.00 H new ATOM 515 N LEU A 39 4.223 -3.774 3.902 1.00 0.00 N ATOM 516 CA LEU A 39 3.394 -3.756 2.701 1.00 0.00 C ATOM 517 C LEU A 39 1.942 -3.442 3.046 1.00 0.00 C ATOM 518 O LEU A 39 1.498 -3.665 4.172 1.00 0.00 O ATOM 519 CB LEU A 39 3.479 -5.102 1.980 1.00 0.00 C ATOM 520 CG LEU A 39 4.691 -5.300 1.068 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.066 -6.771 0.990 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.409 -4.745 -0.321 1.00 0.00 C ATOM 0 H LEU A 39 4.195 -4.652 4.421 1.00 0.00 H new ATOM 0 HA LEU A 39 3.769 -2.973 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.480 -5.893 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.576 -5.230 1.383 1.00 0.00 H new ATOM 0 HG LEU A 39 5.534 -4.754 1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.930 -6.892 0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.311 -7.137 1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.227 -7.340 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.282 -4.894 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.553 -5.263 -0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.190 -3.680 -0.250 1.00 0.00 H new ATOM 534 N PHE A 40 1.206 -2.923 2.068 1.00 0.00 N ATOM 535 CA PHE A 40 -0.197 -2.579 2.268 1.00 0.00 C ATOM 536 C PHE A 40 -0.941 -2.537 0.936 1.00 0.00 C ATOM 537 O PHE A 40 -0.386 -2.128 -0.085 1.00 0.00 O ATOM 538 CB PHE A 40 -0.317 -1.227 2.975 1.00 0.00 C ATOM 539 CG PHE A 40 0.527 -1.122 4.213 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.900 -0.955 4.119 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.051 -1.188 5.470 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.679 -0.859 5.257 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.723 -1.091 6.611 1.00 0.00 C ATOM 544 CZ PHE A 40 2.090 -0.925 6.504 1.00 0.00 C ATOM 0 H PHE A 40 1.558 -2.732 1.130 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.649 -3.349 2.893 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.031 -0.436 2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.360 -1.056 3.240 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.366 -0.899 3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.120 -1.317 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.748 -0.732 5.171 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.259 -1.145 7.585 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.697 -0.847 7.394 1.00 0.00 H new ATOM 554 N HIS A 41 -2.200 -2.962 0.955 1.00 0.00 N ATOM 555 CA HIS A 41 -3.021 -2.973 -0.251 1.00 0.00 C ATOM 556 C HIS A 41 -2.992 -1.612 -0.940 1.00 0.00 C ATOM 557 O HIS A 41 -3.138 -0.575 -0.293 1.00 0.00 O ATOM 558 CB HIS A 41 -4.462 -3.354 0.092 1.00 0.00 C ATOM 559 CG HIS A 41 -4.646 -4.815 0.365 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.365 -5.295 1.439 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.201 -5.904 -0.305 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.353 -6.616 1.419 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.654 -7.011 0.370 1.00 0.00 N ATOM 0 H HIS A 41 -2.674 -3.303 1.791 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.610 -3.715 -0.935 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.781 -2.786 0.966 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.112 -3.062 -0.732 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.601 -5.903 -1.203 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.833 -7.263 2.138 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.479 -7.980 0.105 1.00 0.00 H new ATOM 571 N ASP A 42 -2.803 -1.625 -2.255 1.00 0.00 N ATOM 572 CA ASP A 42 -2.756 -0.391 -3.032 1.00 0.00 C ATOM 573 C ASP A 42 -4.067 0.379 -2.909 1.00 0.00 C ATOM 574 O ASP A 42 -4.169 1.524 -3.350 1.00 0.00 O ATOM 575 CB ASP A 42 -2.468 -0.701 -4.502 1.00 0.00 C ATOM 576 CG ASP A 42 -2.449 0.547 -5.363 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.617 1.439 -5.097 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.267 0.631 -6.303 1.00 0.00 O ATOM 0 H ASP A 42 -2.680 -2.475 -2.805 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.953 0.230 -2.635 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.507 -1.209 -4.582 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.224 -1.389 -4.880 1.00 0.00 H new ATOM 583 N SER A 43 -5.067 -0.257 -2.308 1.00 0.00 N ATOM 584 CA SER A 43 -6.373 0.367 -2.131 1.00 0.00 C ATOM 585 C SER A 43 -6.615 0.716 -0.666 1.00 0.00 C ATOM 586 O SER A 43 -7.599 1.373 -0.326 1.00 0.00 O ATOM 587 CB SER A 43 -7.478 -0.563 -2.634 1.00 0.00 C ATOM 588 OG SER A 43 -8.759 -0.077 -2.272 1.00 0.00 O ATOM 0 H SER A 43 -4.998 -1.204 -1.935 1.00 0.00 H new ATOM 0 HA SER A 43 -6.389 1.288 -2.713 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.414 -0.656 -3.718 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.334 -1.561 -2.220 1.00 0.00 H new ATOM 0 HG SER A 43 -8.679 0.501 -1.485 1.00 0.00 H new ATOM 594 N CYS A 44 -5.708 0.273 0.199 1.00 0.00 N ATOM 595 CA CYS A 44 -5.821 0.537 1.628 1.00 0.00 C ATOM 596 C CYS A 44 -4.809 1.591 2.068 1.00 0.00 C ATOM 597 O CYS A 44 -5.082 2.394 2.961 1.00 0.00 O ATOM 598 CB CYS A 44 -5.609 -0.753 2.424 1.00 0.00 C ATOM 599 SG CYS A 44 -6.915 -1.999 2.182 1.00 0.00 S ATOM 0 H CYS A 44 -4.886 -0.271 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.824 0.917 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.650 -1.188 2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.548 -0.507 3.484 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.372 -3.160 1.962 1.00 0.00 H new ATOM 604 N ILE A 45 -3.641 1.582 1.435 1.00 0.00 N ATOM 605 CA ILE A 45 -2.589 2.538 1.759 1.00 0.00 C ATOM 606 C ILE A 45 -2.773 3.841 0.988 1.00 0.00 C ATOM 607 O ILE A 45 -2.672 4.929 1.554 1.00 0.00 O ATOM 608 CB ILE A 45 -1.193 1.965 1.452 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.151 2.570 2.395 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.820 2.230 0.001 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.422 2.288 3.856 1.00 0.00 C ATOM 0 H ILE A 45 -3.399 0.923 0.695 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.663 2.738 2.828 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.216 0.887 1.610 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.833 2.180 2.134 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.117 3.649 2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.169 1.819 -0.201 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.551 1.756 -0.655 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.811 3.304 -0.182 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.356 2.747 4.466 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.391 2.703 4.133 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.427 1.211 4.024 1.00 0.00 H new ATOM 623 N VAL A 46 -3.045 3.721 -0.308 1.00 0.00 N ATOM 624 CA VAL A 46 -3.247 4.889 -1.157 1.00 0.00 C ATOM 625 C VAL A 46 -4.061 5.958 -0.438 1.00 0.00 C ATOM 626 O VAL A 46 -3.634 7.103 -0.288 1.00 0.00 O ATOM 627 CB VAL A 46 -3.960 4.512 -2.469 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.828 5.663 -2.955 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.946 4.113 -3.531 1.00 0.00 C ATOM 0 H VAL A 46 -3.130 2.827 -0.792 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.259 5.285 -1.390 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.607 3.656 -2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.324 5.378 -3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.578 5.897 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.205 6.540 -3.131 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.467 3.850 -4.451 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.272 4.948 -3.722 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.371 3.255 -3.181 1.00 0.00 H new ATOM 639 N PRO A 47 -5.264 5.578 0.020 1.00 0.00 N ATOM 640 CA PRO A 47 -6.164 6.490 0.733 1.00 0.00 C ATOM 641 C PRO A 47 -5.642 6.853 2.119 1.00 0.00 C ATOM 642 O PRO A 47 -6.077 7.836 2.718 1.00 0.00 O ATOM 643 CB PRO A 47 -7.464 5.690 0.843 1.00 0.00 C ATOM 644 CG PRO A 47 -7.038 4.263 0.781 1.00 0.00 C ATOM 645 CD PRO A 47 -5.837 4.229 -0.123 1.00 0.00 C ATOM 0 HA PRO A 47 -6.276 7.442 0.214 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.985 5.907 1.776 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.149 5.934 0.031 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.790 3.886 1.773 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.838 3.633 0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.129 3.457 0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.117 4.019 -1.155 1.00 0.00 H new ATOM 653 N TRP A 48 -4.708 6.054 2.622 1.00 0.00 N ATOM 654 CA TRP A 48 -4.127 6.292 3.939 1.00 0.00 C ATOM 655 C TRP A 48 -3.066 7.385 3.876 1.00 0.00 C ATOM 656 O TRP A 48 -3.185 8.418 4.535 1.00 0.00 O ATOM 657 CB TRP A 48 -3.517 5.003 4.490 1.00 0.00 C ATOM 658 CG TRP A 48 -2.857 5.181 5.824 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.522 5.335 6.064 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.504 5.222 7.101 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.299 5.469 7.414 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.499 5.404 8.071 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.834 5.125 7.519 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.784 5.490 9.431 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.115 5.210 8.870 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.095 5.391 9.813 1.00 0.00 C ATOM 0 H TRP A 48 -4.337 5.236 2.139 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.923 6.623 4.606 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.298 4.248 4.577 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.784 4.623 3.778 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.754 5.349 5.305 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.388 5.596 7.855 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.628 4.986 6.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -1.999 5.630 10.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.139 5.136 9.204 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.348 5.454 10.861 1.00 0.00 H new ATOM 677 N LEU A 49 -2.030 7.152 3.079 1.00 0.00 N ATOM 678 CA LEU A 49 -0.947 8.118 2.929 1.00 0.00 C ATOM 679 C LEU A 49 -1.489 9.486 2.528 1.00 0.00 C ATOM 680 O LEU A 49 -0.967 10.518 2.949 1.00 0.00 O ATOM 681 CB LEU A 49 0.059 7.629 1.885 1.00 0.00 C ATOM 682 CG LEU A 49 0.453 6.154 1.972 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.470 5.809 0.895 1.00 0.00 C ATOM 684 CD2 LEU A 49 1.005 5.830 3.353 1.00 0.00 C ATOM 0 H LEU A 49 -1.916 6.302 2.526 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.444 8.215 3.891 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.356 7.816 0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.963 8.232 1.971 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.439 5.549 1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.739 4.755 0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.039 6.003 -0.087 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.362 6.421 1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.280 4.776 3.397 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.885 6.443 3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.245 6.038 4.106 1.00 0.00 H new ATOM 696 N GLU A 50 -2.540 9.485 1.715 1.00 0.00 N ATOM 697 CA GLU A 50 -3.153 10.727 1.259 1.00 0.00 C ATOM 698 C GLU A 50 -3.914 11.406 2.393 1.00 0.00 C ATOM 699 O GLU A 50 -4.539 12.448 2.198 1.00 0.00 O ATOM 700 CB GLU A 50 -4.099 10.454 0.087 1.00 0.00 C ATOM 701 CG GLU A 50 -3.381 10.137 -1.214 1.00 0.00 C ATOM 702 CD GLU A 50 -2.054 9.437 -0.992 1.00 0.00 C ATOM 703 OE1 GLU A 50 -1.171 10.032 -0.341 1.00 0.00 O ATOM 704 OE2 GLU A 50 -1.900 8.294 -1.471 1.00 0.00 O ATOM 0 H GLU A 50 -2.985 8.639 1.359 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.358 11.395 0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.752 9.620 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.738 11.324 -0.063 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.020 9.508 -1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.212 11.062 -1.766 1.00 0.00 H new ATOM 711 N GLN A 51 -3.857 10.808 3.578 1.00 0.00 N ATOM 712 CA GLN A 51 -4.542 11.354 4.744 1.00 0.00 C ATOM 713 C GLN A 51 -3.574 11.533 5.909 1.00 0.00 C ATOM 714 O GLN A 51 -3.684 12.488 6.679 1.00 0.00 O ATOM 715 CB GLN A 51 -5.695 10.440 5.159 1.00 0.00 C ATOM 716 CG GLN A 51 -7.005 10.755 4.455 1.00 0.00 C ATOM 717 CD GLN A 51 -8.218 10.415 5.298 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.147 10.392 6.527 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.341 10.148 4.641 1.00 0.00 N ATOM 0 H GLN A 51 -3.343 9.945 3.756 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.942 12.331 4.474 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.420 9.406 4.952 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.842 10.521 6.236 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.030 11.814 4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.052 10.200 3.518 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.355 10.179 3.622 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.189 9.912 5.156 1.00 0.00 H new ATOM 728 N HIS A 52 -2.627 10.608 6.033 1.00 0.00 N ATOM 729 CA HIS A 52 -1.640 10.664 7.105 1.00 0.00 C ATOM 730 C HIS A 52 -0.227 10.763 6.538 1.00 0.00 C ATOM 731 O HIS A 52 0.684 11.264 7.198 1.00 0.00 O ATOM 732 CB HIS A 52 -1.757 9.430 8.000 1.00 0.00 C ATOM 733 CG HIS A 52 -3.171 9.064 8.334 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.731 9.277 9.576 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.140 8.498 7.578 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.983 8.856 9.570 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.256 8.379 8.369 1.00 0.00 N ATOM 0 H HIS A 52 -2.523 9.811 5.405 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.837 11.555 7.700 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.279 8.585 7.504 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.208 9.609 8.925 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.052 8.196 6.545 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.667 8.895 10.405 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.151 7.986 8.077 1.00 0.00 H new ATOM 745 N ASP A 53 -0.052 10.283 5.312 1.00 0.00 N ATOM 746 CA ASP A 53 1.250 10.318 4.656 1.00 0.00 C ATOM 747 C ASP A 53 2.295 9.575 5.482 1.00 0.00 C ATOM 748 O ASP A 53 3.433 10.026 5.612 1.00 0.00 O ATOM 749 CB ASP A 53 1.693 11.764 4.431 1.00 0.00 C ATOM 750 CG ASP A 53 0.893 12.452 3.342 1.00 0.00 C ATOM 751 OD1 ASP A 53 1.086 12.109 2.157 1.00 0.00 O ATOM 752 OD2 ASP A 53 0.074 13.334 3.676 1.00 0.00 O ATOM 0 H ASP A 53 -0.795 9.865 4.752 1.00 0.00 H new ATOM 0 HA ASP A 53 1.156 9.821 3.690 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.589 12.322 5.362 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.750 11.780 4.166 1.00 0.00 H new ATOM 757 N SER A 54 1.900 8.435 6.040 1.00 0.00 N ATOM 758 CA SER A 54 2.801 7.632 6.858 1.00 0.00 C ATOM 759 C SER A 54 2.319 6.187 6.938 1.00 0.00 C ATOM 760 O SER A 54 1.275 5.836 6.387 1.00 0.00 O ATOM 761 CB SER A 54 2.910 8.224 8.265 1.00 0.00 C ATOM 762 OG SER A 54 2.878 9.640 8.226 1.00 0.00 O ATOM 0 H SER A 54 0.962 8.047 5.940 1.00 0.00 H new ATOM 0 HA SER A 54 3.785 7.643 6.389 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.091 7.855 8.883 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.837 7.891 8.732 1.00 0.00 H new ATOM 0 HG SER A 54 2.948 9.994 9.137 1.00 0.00 H new ATOM 768 N CYS A 55 3.088 5.351 7.629 1.00 0.00 N ATOM 769 CA CYS A 55 2.742 3.943 7.782 1.00 0.00 C ATOM 770 C CYS A 55 1.657 3.761 8.840 1.00 0.00 C ATOM 771 O CYS A 55 1.786 4.208 9.980 1.00 0.00 O ATOM 772 CB CYS A 55 3.981 3.130 8.162 1.00 0.00 C ATOM 773 SG CYS A 55 3.674 1.343 8.336 1.00 0.00 S ATOM 0 H CYS A 55 3.955 5.625 8.092 1.00 0.00 H new ATOM 0 HA CYS A 55 2.358 3.583 6.827 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.749 3.284 7.404 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.379 3.513 9.102 1.00 0.00 H new ATOM 0 HG CYS A 55 3.020 0.912 7.298 1.00 0.00 H new ATOM 778 N PRO A 56 0.562 3.090 8.455 1.00 0.00 N ATOM 779 CA PRO A 56 -0.567 2.833 9.355 1.00 0.00 C ATOM 780 C PRO A 56 -0.218 1.831 10.450 1.00 0.00 C ATOM 781 O PRO A 56 -1.066 1.466 11.264 1.00 0.00 O ATOM 782 CB PRO A 56 -1.638 2.258 8.425 1.00 0.00 C ATOM 783 CG PRO A 56 -0.876 1.664 7.291 1.00 0.00 C ATOM 784 CD PRO A 56 0.340 2.529 7.111 1.00 0.00 C ATOM 0 HA PRO A 56 -0.881 3.733 9.883 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.241 1.506 8.933 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.321 3.034 8.080 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.593 0.634 7.508 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.479 1.645 6.383 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.198 1.950 6.771 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.170 3.312 6.372 1.00 0.00 H new ATOM 792 N VAL A 57 1.036 1.389 10.465 1.00 0.00 N ATOM 793 CA VAL A 57 1.497 0.430 11.461 1.00 0.00 C ATOM 794 C VAL A 57 2.572 1.040 12.355 1.00 0.00 C ATOM 795 O VAL A 57 2.327 1.337 13.525 1.00 0.00 O ATOM 796 CB VAL A 57 2.057 -0.842 10.798 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.602 -1.797 11.850 1.00 0.00 C ATOM 798 CG2 VAL A 57 0.987 -1.519 9.955 1.00 0.00 C ATOM 0 H VAL A 57 1.751 1.680 9.798 1.00 0.00 H new ATOM 0 HA VAL A 57 0.632 0.163 12.068 1.00 0.00 H new ATOM 0 HB VAL A 57 2.878 -0.556 10.141 1.00 0.00 H new ATOM 0 HG11 VAL A 57 2.993 -2.690 11.363 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.401 -1.308 12.407 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.802 -2.078 12.535 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.400 -2.416 9.494 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.143 -1.793 10.589 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.649 -0.834 9.177 1.00 0.00 H new ATOM 808 N CYS A 58 3.763 1.225 11.796 1.00 0.00 N ATOM 809 CA CYS A 58 4.877 1.800 12.541 1.00 0.00 C ATOM 810 C CYS A 58 4.914 3.317 12.378 1.00 0.00 C ATOM 811 O CYS A 58 5.628 4.011 13.102 1.00 0.00 O ATOM 812 CB CYS A 58 6.200 1.193 12.070 1.00 0.00 C ATOM 813 SG CYS A 58 6.840 1.912 10.523 1.00 0.00 S ATOM 0 H CYS A 58 3.982 0.985 10.829 1.00 0.00 H new ATOM 0 HA CYS A 58 4.734 1.569 13.597 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.946 1.322 12.854 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.066 0.120 11.931 1.00 0.00 H new ATOM 0 HG CYS A 58 6.603 1.100 9.536 1.00 0.00 H new ATOM 818 N ARG A 59 4.141 3.824 11.424 1.00 0.00 N ATOM 819 CA ARG A 59 4.086 5.258 11.166 1.00 0.00 C ATOM 820 C ARG A 59 5.490 5.838 11.021 1.00 0.00 C ATOM 821 O ARG A 59 5.858 6.784 11.718 1.00 0.00 O ATOM 822 CB ARG A 59 3.341 5.973 12.295 1.00 0.00 C ATOM 823 CG ARG A 59 1.832 5.800 12.233 1.00 0.00 C ATOM 824 CD ARG A 59 1.414 4.399 12.652 1.00 0.00 C ATOM 825 NE ARG A 59 -0.013 4.169 12.445 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.949 4.517 13.321 1.00 0.00 C ATOM 827 NH1 ARG A 59 -0.609 5.109 14.458 1.00 0.00 N ATOM 828 NH2 ARG A 59 -2.227 4.274 13.060 1.00 0.00 N ATOM 0 H ARG A 59 3.544 3.263 10.816 1.00 0.00 H new ATOM 0 HA ARG A 59 3.549 5.413 10.230 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.702 5.598 13.252 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.578 7.036 12.259 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.354 6.533 12.883 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.483 5.997 11.219 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.986 3.665 12.084 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.657 4.248 13.704 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.307 3.716 11.580 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.373 5.298 14.661 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.329 5.376 15.129 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.492 3.820 12.186 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.945 4.542 13.733 1.00 0.00 H new ATOM 842 N LYS A 60 6.271 5.264 10.112 1.00 0.00 N ATOM 843 CA LYS A 60 7.634 5.724 9.874 1.00 0.00 C ATOM 844 C LYS A 60 7.649 6.906 8.910 1.00 0.00 C ATOM 845 O LYS A 60 7.412 6.746 7.713 1.00 0.00 O ATOM 846 CB LYS A 60 8.488 4.584 9.313 1.00 0.00 C ATOM 847 CG LYS A 60 9.901 5.005 8.950 1.00 0.00 C ATOM 848 CD LYS A 60 10.859 4.807 10.113 1.00 0.00 C ATOM 849 CE LYS A 60 10.962 6.059 10.970 1.00 0.00 C ATOM 850 NZ LYS A 60 11.685 5.801 12.245 1.00 0.00 N ATOM 0 H LYS A 60 5.983 4.479 9.528 1.00 0.00 H new ATOM 0 HA LYS A 60 8.053 6.049 10.826 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.535 3.781 10.048 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.000 4.178 8.427 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.245 4.427 8.092 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.903 6.053 8.650 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.521 3.972 10.726 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.846 4.543 9.732 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.478 6.840 10.411 1.00 0.00 H new ATOM 0 HE3 LYS A 60 9.962 6.432 11.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.734 6.679 12.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.179 5.074 12.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.648 5.469 12.037 1.00 0.00 H new ATOM 864 N SER A 61 7.932 8.092 9.440 1.00 0.00 N ATOM 865 CA SER A 61 7.976 9.301 8.626 1.00 0.00 C ATOM 866 C SER A 61 8.530 9.001 7.237 1.00 0.00 C ATOM 867 O SER A 61 9.726 8.753 7.072 1.00 0.00 O ATOM 868 CB SER A 61 8.832 10.370 9.309 1.00 0.00 C ATOM 869 OG SER A 61 8.383 11.672 8.977 1.00 0.00 O ATOM 0 H SER A 61 8.134 8.241 10.429 1.00 0.00 H new ATOM 0 HA SER A 61 6.958 9.675 8.519 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.795 10.234 10.390 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.873 10.253 9.008 1.00 0.00 H new ATOM 0 HG SER A 61 8.945 12.337 9.427 1.00 0.00 H new ATOM 875 N LEU A 62 7.654 9.026 6.239 1.00 0.00 N ATOM 876 CA LEU A 62 8.054 8.757 4.862 1.00 0.00 C ATOM 877 C LEU A 62 8.663 9.999 4.220 1.00 0.00 C ATOM 878 O LEU A 62 8.411 10.295 3.051 1.00 0.00 O ATOM 879 CB LEU A 62 6.851 8.284 4.044 1.00 0.00 C ATOM 880 CG LEU A 62 5.970 7.219 4.699 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.682 7.034 3.912 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.723 5.902 4.812 1.00 0.00 C ATOM 0 H LEU A 62 6.662 9.230 6.357 1.00 0.00 H new ATOM 0 HA LEU A 62 8.808 7.970 4.876 1.00 0.00 H new ATOM 0 HB2 LEU A 62 6.230 9.150 3.815 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.214 7.892 3.094 1.00 0.00 H new ATOM 0 HG LEU A 62 5.712 7.554 5.703 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.068 6.273 4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.135 7.976 3.883 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.919 6.720 2.895 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.082 5.155 5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.011 5.561 3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.617 6.045 5.419 1.00 0.00 H new