USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 Single : A 10 THR OG1 : rot 180:sc= 0.0221 USER MOD Single : A 15 ASN : amide:sc= -0.0761 K(o=-0.076,f=-0.94) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 34 ASN : amide:sc= -3.65! K(o=-3.7!,f=-1.8) USER MOD Single : A 35 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 39 SER OG : rot 101:sc= 0.63 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N ILE A 8 -5.275 -4.677 6.507 1.00 2.69 N ATOM 122 CA ILE A 8 -4.129 -4.400 5.657 1.00 2.58 C ATOM 123 C ILE A 8 -3.347 -5.674 5.350 1.00 2.13 C ATOM 124 O ILE A 8 -2.862 -6.361 6.252 1.00 2.28 O ATOM 125 CB ILE A 8 -3.193 -3.338 6.292 1.00 3.30 C ATOM 126 CG1 ILE A 8 -3.802 -1.931 6.197 1.00 3.82 C ATOM 127 CG2 ILE A 8 -1.822 -3.354 5.630 1.00 3.86 C ATOM 128 CD1 ILE A 8 -5.008 -1.699 7.082 1.00 4.18 C ATOM 0 HA ILE A 8 -4.515 -3.997 4.721 1.00 2.58 H new ATOM 0 HB ILE A 8 -3.078 -3.595 7.345 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -3.035 -1.200 6.454 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -4.087 -1.743 5.162 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -1.185 -2.600 6.094 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -1.369 -4.338 5.754 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -1.928 -3.135 4.567 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -5.368 -0.679 6.947 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -5.797 -2.401 6.813 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -4.729 -1.850 8.125 1.00 4.18 H new ATOM 140 N ASP A 9 -3.270 -5.996 4.066 1.00 2.04 N ATOM 141 CA ASP A 9 -2.521 -7.151 3.595 1.00 1.78 C ATOM 142 C ASP A 9 -1.103 -6.733 3.266 1.00 1.48 C ATOM 143 O ASP A 9 -0.804 -5.547 3.177 1.00 1.71 O ATOM 144 CB ASP A 9 -3.169 -7.770 2.347 1.00 2.14 C ATOM 145 CG ASP A 9 -4.560 -8.320 2.605 1.00 2.77 C ATOM 146 OD1 ASP A 9 -5.524 -7.843 1.976 1.00 3.25 O ATOM 147 OD2 ASP A 9 -4.704 -9.223 3.458 1.00 3.14 O ATOM 0 H ASP A 9 -3.724 -5.464 3.323 1.00 2.04 H new ATOM 0 HA ASP A 9 -2.521 -7.900 4.387 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -3.224 -7.016 1.562 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -2.532 -8.572 1.975 1.00 2.14 H new ATOM 152 N THR A 10 -0.231 -7.703 3.118 1.00 1.31 N ATOM 153 CA THR A 10 1.136 -7.446 2.721 1.00 1.13 C ATOM 154 C THR A 10 1.271 -7.459 1.202 1.00 0.97 C ATOM 155 O THR A 10 0.264 -7.557 0.492 1.00 1.16 O ATOM 156 CB THR A 10 2.098 -8.437 3.381 1.00 1.34 C ATOM 157 OG1 THR A 10 1.545 -9.761 3.347 1.00 1.57 O ATOM 158 CG2 THR A 10 2.356 -8.010 4.816 1.00 1.72 C ATOM 0 H THR A 10 -0.447 -8.689 3.268 1.00 1.31 H new ATOM 0 HA THR A 10 1.409 -6.449 3.068 1.00 1.13 H new ATOM 0 HB THR A 10 3.041 -8.444 2.834 1.00 1.34 H new ATOM 0 HG1 THR A 10 2.169 -10.387 3.770 1.00 1.57 H new ATOM 0 HG21 THR A 10 3.041 -8.715 5.288 1.00 1.72 H new ATOM 0 HG22 THR A 10 2.797 -7.013 4.825 1.00 1.72 H new ATOM 0 HG23 THR A 10 1.415 -7.995 5.366 1.00 1.72 H new ATOM 166 N CYS A 11 2.505 -7.319 0.707 1.00 0.87 N ATOM 167 CA CYS A 11 2.778 -7.146 -0.727 1.00 0.81 C ATOM 168 C CYS A 11 2.374 -8.376 -1.542 1.00 0.91 C ATOM 169 O CYS A 11 2.735 -8.516 -2.713 1.00 1.04 O ATOM 170 CB CYS A 11 4.256 -6.820 -0.935 1.00 0.89 C ATOM 171 SG CYS A 11 4.691 -6.243 -2.617 1.00 1.00 S ATOM 0 H CYS A 11 3.344 -7.322 1.287 1.00 0.87 H new ATOM 0 HA CYS A 11 2.171 -6.315 -1.087 1.00 0.81 H new ATOM 0 HB2 CYS A 11 4.548 -6.053 -0.217 1.00 0.89 H new ATOM 0 HB3 CYS A 11 4.844 -7.709 -0.709 1.00 0.89 H new ATOM 176 N ARG A 12 1.648 -9.280 -0.905 1.00 1.00 N ATOM 177 CA ARG A 12 0.870 -10.278 -1.614 1.00 1.18 C ATOM 178 C ARG A 12 -0.117 -9.568 -2.541 1.00 1.18 C ATOM 179 O ARG A 12 -0.537 -10.112 -3.564 1.00 1.33 O ATOM 180 CB ARG A 12 0.147 -11.193 -0.636 1.00 1.40 C ATOM 181 CG ARG A 12 -1.001 -10.567 0.118 1.00 1.59 C ATOM 182 CD ARG A 12 -1.763 -11.661 0.816 1.00 2.13 C ATOM 183 NE ARG A 12 -3.010 -11.197 1.419 1.00 2.71 N ATOM 184 CZ ARG A 12 -4.219 -11.634 1.067 1.00 3.42 C ATOM 185 NH1 ARG A 12 -4.359 -12.489 0.058 1.00 3.70 N ATOM 186 NH2 ARG A 12 -5.290 -11.205 1.721 1.00 4.23 N ATOM 0 H ARG A 12 1.582 -9.342 0.111 1.00 1.00 H new ATOM 0 HA ARG A 12 1.534 -10.904 -2.210 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -0.230 -12.056 -1.185 1.00 1.40 H new ATOM 0 HB3 ARG A 12 0.872 -11.567 0.087 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -0.629 -9.842 0.842 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -1.655 -10.027 -0.567 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -1.985 -12.454 0.101 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -1.132 -12.097 1.591 1.00 2.13 H new ATOM 0 HE ARG A 12 -2.952 -10.494 2.156 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -3.538 -12.815 -0.452 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -5.287 -12.819 -0.206 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -5.187 -10.543 2.490 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -6.217 -11.537 1.455 1.00 4.23 H new ATOM 200 N LEU A 13 -0.468 -8.335 -2.172 1.00 1.16 N ATOM 201 CA LEU A 13 -1.212 -7.447 -3.051 1.00 1.26 C ATOM 202 C LEU A 13 -0.287 -6.913 -4.136 1.00 1.15 C ATOM 203 O LEU A 13 0.923 -6.802 -3.942 1.00 1.77 O ATOM 204 CB LEU A 13 -1.834 -6.288 -2.271 1.00 1.81 C ATOM 205 CG LEU A 13 -3.319 -6.440 -1.947 1.00 2.19 C ATOM 206 CD1 LEU A 13 -3.581 -7.728 -1.183 1.00 2.66 C ATOM 207 CD2 LEU A 13 -3.800 -5.239 -1.154 1.00 2.43 C ATOM 0 H LEU A 13 -0.244 -7.931 -1.262 1.00 1.16 H new ATOM 0 HA LEU A 13 -2.023 -8.014 -3.508 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -1.286 -6.165 -1.337 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -1.696 -5.371 -2.844 1.00 1.81 H new ATOM 0 HG LEU A 13 -3.875 -6.490 -2.883 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -4.646 -7.812 -0.965 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -3.266 -8.579 -1.786 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -3.019 -7.718 -0.249 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -4.860 -5.354 -0.926 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -3.235 -5.167 -0.225 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -3.651 -4.332 -1.741 1.00 2.43 H new ATOM 219 N ARG A 14 -0.864 -6.573 -5.267 1.00 1.25 N ATOM 220 CA ARG A 14 -0.089 -6.312 -6.472 1.00 1.71 C ATOM 221 C ARG A 14 0.581 -4.926 -6.516 1.00 1.56 C ATOM 222 O ARG A 14 -0.056 -3.932 -6.855 1.00 1.81 O ATOM 223 CB ARG A 14 -1.038 -6.457 -7.676 1.00 2.95 C ATOM 224 CG ARG A 14 -2.507 -6.104 -7.388 1.00 3.75 C ATOM 225 CD ARG A 14 -2.650 -4.707 -6.811 1.00 4.17 C ATOM 226 NE ARG A 14 -4.036 -4.300 -6.598 1.00 5.09 N ATOM 227 CZ ARG A 14 -4.393 -3.063 -6.247 1.00 6.02 C ATOM 228 NH1 ARG A 14 -3.466 -2.128 -6.068 1.00 6.22 N ATOM 229 NH2 ARG A 14 -5.673 -2.755 -6.080 1.00 7.01 N ATOM 0 H ARG A 14 -1.872 -6.469 -5.383 1.00 1.25 H new ATOM 0 HA ARG A 14 0.730 -7.031 -6.492 1.00 1.71 H new ATOM 0 HB2 ARG A 14 -0.678 -5.819 -8.483 1.00 2.95 H new ATOM 0 HB3 ARG A 14 -0.990 -7.485 -8.036 1.00 2.95 H new ATOM 0 HG2 ARG A 14 -3.085 -6.178 -8.309 1.00 3.75 H new ATOM 0 HG3 ARG A 14 -2.925 -6.830 -6.690 1.00 3.75 H new ATOM 0 HD2 ARG A 14 -2.116 -4.659 -5.862 1.00 4.17 H new ATOM 0 HD3 ARG A 14 -2.170 -3.995 -7.483 1.00 4.17 H new ATOM 0 HE ARG A 14 -4.770 -4.997 -6.724 1.00 5.09 H new ATOM 0 HH11 ARG A 14 -2.480 -2.355 -6.199 1.00 6.22 H new ATOM 0 HH12 ARG A 14 -3.740 -1.183 -5.800 1.00 6.22 H new ATOM 0 HH21 ARG A 14 -6.391 -3.466 -6.220 1.00 7.01 H new ATOM 0 HH22 ARG A 14 -5.939 -1.807 -5.812 1.00 7.01 H new ATOM 243 N ASN A 15 1.879 -4.892 -6.176 1.00 1.99 N ATOM 244 CA ASN A 15 2.824 -3.839 -6.608 1.00 2.18 C ATOM 245 C ASN A 15 2.164 -2.476 -6.800 1.00 1.42 C ATOM 246 O ASN A 15 2.149 -1.950 -7.915 1.00 1.86 O ATOM 247 CB ASN A 15 3.514 -4.255 -7.901 1.00 3.04 C ATOM 248 CG ASN A 15 4.705 -3.372 -8.243 1.00 3.72 C ATOM 249 OD1 ASN A 15 5.365 -2.822 -7.359 1.00 4.04 O ATOM 250 ND2 ASN A 15 4.989 -3.233 -9.527 1.00 4.38 N ATOM 0 H ASN A 15 2.312 -5.602 -5.586 1.00 1.99 H new ATOM 0 HA ASN A 15 3.552 -3.731 -5.804 1.00 2.18 H new ATOM 0 HB2 ASN A 15 3.847 -5.289 -7.813 1.00 3.04 H new ATOM 0 HB3 ASN A 15 2.795 -4.220 -8.719 1.00 3.04 H new ATOM 0 HD21 ASN A 15 5.778 -2.654 -9.815 1.00 4.38 H new ATOM 0 HD22 ASN A 15 4.419 -3.704 -10.229 1.00 4.38 H new ATOM 257 N GLY A 16 1.600 -1.902 -5.758 1.00 0.94 N ATOM 258 CA GLY A 16 0.826 -0.698 -5.960 1.00 1.11 C ATOM 259 C GLY A 16 1.692 0.533 -6.153 1.00 1.12 C ATOM 260 O GLY A 16 1.378 1.371 -6.993 1.00 1.70 O ATOM 0 H GLY A 16 1.659 -2.235 -4.796 1.00 0.94 H new ATOM 0 HA2 GLY A 16 0.185 -0.826 -6.832 1.00 1.11 H new ATOM 0 HA3 GLY A 16 0.171 -0.545 -5.103 1.00 1.11 H new ATOM 264 N ILE A 17 2.735 0.650 -5.324 1.00 0.60 N ATOM 265 CA ILE A 17 3.859 1.577 -5.513 1.00 0.52 C ATOM 266 C ILE A 17 5.011 1.122 -4.618 1.00 0.41 C ATOM 267 O ILE A 17 4.812 0.917 -3.424 1.00 0.59 O ATOM 268 CB ILE A 17 3.549 3.053 -5.136 1.00 0.60 C ATOM 269 CG1 ILE A 17 2.560 3.713 -6.097 1.00 0.90 C ATOM 270 CG2 ILE A 17 4.840 3.859 -5.120 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.137 3.996 -7.465 1.00 1.05 C ATOM 0 H ILE A 17 2.824 0.087 -4.478 1.00 0.60 H new ATOM 0 HA ILE A 17 4.093 1.554 -6.577 1.00 0.52 H new ATOM 0 HB ILE A 17 3.089 3.039 -4.148 1.00 0.60 H new ATOM 0 HG12 ILE A 17 1.688 3.068 -6.207 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.211 4.648 -5.659 1.00 0.90 H new ATOM 0 HG21 ILE A 17 4.620 4.893 -4.855 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.525 3.435 -4.386 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.301 3.827 -6.107 1.00 0.65 H new ATOM 0 HD11 ILE A 17 2.377 4.464 -8.091 1.00 1.05 H new ATOM 0 HD12 ILE A 17 3.991 4.667 -7.368 1.00 1.05 H new ATOM 0 HD13 ILE A 17 3.460 3.062 -7.924 1.00 1.05 H new ATOM 283 N CYS A 18 6.200 0.963 -5.166 1.00 0.42 N ATOM 284 CA CYS A 18 7.363 0.672 -4.335 1.00 0.38 C ATOM 285 C CYS A 18 8.112 1.949 -3.989 1.00 0.33 C ATOM 286 O CYS A 18 8.716 2.581 -4.854 1.00 0.39 O ATOM 287 CB CYS A 18 8.303 -0.320 -5.014 1.00 0.46 C ATOM 288 SG CYS A 18 7.837 -2.062 -4.767 1.00 1.28 S ATOM 0 H CYS A 18 6.390 1.028 -6.166 1.00 0.42 H new ATOM 0 HA CYS A 18 6.999 0.216 -3.414 1.00 0.38 H new ATOM 0 HB2 CYS A 18 8.328 -0.109 -6.083 1.00 0.46 H new ATOM 0 HB3 CYS A 18 9.313 -0.167 -4.635 1.00 0.46 H new ATOM 293 N PHE A 19 8.052 2.333 -2.724 1.00 0.29 N ATOM 294 CA PHE A 19 8.760 3.507 -2.246 1.00 0.28 C ATOM 295 C PHE A 19 10.011 3.112 -1.499 1.00 0.31 C ATOM 296 O PHE A 19 9.966 2.238 -0.647 1.00 0.45 O ATOM 297 CB PHE A 19 7.867 4.325 -1.309 1.00 0.32 C ATOM 298 CG PHE A 19 6.820 5.138 -2.004 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.476 4.848 -1.839 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.181 6.184 -2.834 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.510 5.588 -2.490 1.00 0.55 C ATOM 302 CE2 PHE A 19 6.220 6.929 -3.484 1.00 0.67 C ATOM 303 CZ PHE A 19 4.881 6.663 -3.272 1.00 0.64 C ATOM 0 H PHE A 19 7.516 1.844 -2.007 1.00 0.29 H new ATOM 0 HA PHE A 19 9.031 4.106 -3.115 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.378 3.647 -0.610 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.495 4.992 -0.719 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.181 4.034 -1.194 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.226 6.419 -2.974 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.467 5.327 -2.388 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.514 7.720 -4.158 1.00 0.67 H new ATOM 0 HZ PHE A 19 4.126 7.295 -3.717 1.00 0.64 H new ATOM 313 N PRO A 20 11.149 3.731 -1.809 1.00 0.32 N ATOM 314 CA PRO A 20 12.331 3.580 -0.986 1.00 0.37 C ATOM 315 C PRO A 20 12.160 4.387 0.294 1.00 0.38 C ATOM 316 O PRO A 20 12.370 5.601 0.321 1.00 0.44 O ATOM 317 CB PRO A 20 13.456 4.117 -1.868 1.00 0.45 C ATOM 318 CG PRO A 20 12.797 5.082 -2.798 1.00 0.48 C ATOM 319 CD PRO A 20 11.373 4.614 -2.969 1.00 0.44 C ATOM 0 HA PRO A 20 12.530 2.556 -0.669 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.225 4.608 -1.271 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.945 3.312 -2.417 1.00 0.45 H new ATOM 0 HG2 PRO A 20 12.826 6.093 -2.391 1.00 0.48 H new ATOM 0 HG3 PRO A 20 13.313 5.109 -3.757 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.675 5.451 -2.975 1.00 0.44 H new ATOM 0 HD3 PRO A 20 11.238 4.080 -3.910 1.00 0.44 H new ATOM 327 N GLY A 21 11.756 3.697 1.344 1.00 0.41 N ATOM 328 CA GLY A 21 11.330 4.354 2.555 1.00 0.49 C ATOM 329 C GLY A 21 9.977 3.842 3.010 1.00 0.49 C ATOM 330 O GLY A 21 9.808 2.638 3.215 1.00 0.59 O ATOM 0 H GLY A 21 11.716 2.678 1.378 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.067 4.188 3.340 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.278 5.430 2.389 1.00 0.49 H new ATOM 334 N ILE A 22 9.009 4.744 3.148 1.00 0.49 N ATOM 335 CA ILE A 22 7.672 4.377 3.615 1.00 0.53 C ATOM 336 C ILE A 22 6.595 5.240 2.966 1.00 0.49 C ATOM 337 O ILE A 22 6.818 6.415 2.659 1.00 0.68 O ATOM 338 CB ILE A 22 7.533 4.507 5.150 1.00 0.76 C ATOM 339 CG1 ILE A 22 8.055 5.867 5.625 1.00 0.90 C ATOM 340 CG2 ILE A 22 8.244 3.365 5.860 1.00 0.92 C ATOM 341 CD1 ILE A 22 7.886 6.101 7.109 1.00 1.20 C ATOM 0 H ILE A 22 9.124 5.737 2.943 1.00 0.49 H new ATOM 0 HA ILE A 22 7.536 3.334 3.328 1.00 0.53 H new ATOM 0 HB ILE A 22 6.475 4.445 5.404 1.00 0.76 H new ATOM 0 HG12 ILE A 22 9.112 5.949 5.372 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.535 6.655 5.081 1.00 0.90 H new ATOM 0 HG21 ILE A 22 8.131 3.480 6.938 1.00 0.92 H new ATOM 0 HG22 ILE A 22 7.808 2.416 5.549 1.00 0.92 H new ATOM 0 HG23 ILE A 22 9.303 3.380 5.603 1.00 0.92 H new ATOM 0 HD11 ILE A 22 8.279 7.084 7.369 1.00 1.20 H new ATOM 0 HD12 ILE A 22 6.828 6.053 7.367 1.00 1.20 H new ATOM 0 HD13 ILE A 22 8.429 5.335 7.662 1.00 1.20 H new ATOM 353 N CYS A 23 5.435 4.636 2.754 1.00 0.44 N ATOM 354 CA CYS A 23 4.254 5.338 2.267 1.00 0.47 C ATOM 355 C CYS A 23 3.688 6.238 3.351 1.00 1.01 C ATOM 356 O CYS A 23 3.440 5.785 4.471 1.00 1.44 O ATOM 357 CB CYS A 23 3.175 4.330 1.863 1.00 0.44 C ATOM 358 SG CYS A 23 3.723 2.598 1.926 1.00 1.10 S ATOM 0 H CYS A 23 5.285 3.640 2.915 1.00 0.44 H new ATOM 0 HA CYS A 23 4.548 5.939 1.406 1.00 0.47 H new ATOM 0 HB2 CYS A 23 2.314 4.452 2.520 1.00 0.44 H new ATOM 0 HB3 CYS A 23 2.839 4.558 0.851 1.00 0.44 H new ATOM 363 N ARG A 24 3.480 7.504 3.034 1.00 1.34 N ATOM 364 CA ARG A 24 2.852 8.400 3.987 1.00 2.03 C ATOM 365 C ARG A 24 1.505 8.909 3.475 1.00 1.70 C ATOM 366 O ARG A 24 0.561 8.985 4.253 1.00 2.52 O ATOM 367 CB ARG A 24 3.780 9.586 4.293 1.00 2.84 C ATOM 368 CG ARG A 24 4.217 10.351 3.056 1.00 2.78 C ATOM 369 CD ARG A 24 5.042 11.578 3.407 1.00 3.26 C ATOM 370 NE ARG A 24 5.481 12.289 2.207 1.00 3.72 N ATOM 371 CZ ARG A 24 5.763 13.590 2.169 1.00 4.36 C ATOM 372 NH1 ARG A 24 5.667 14.330 3.268 1.00 4.62 N ATOM 373 NH2 ARG A 24 6.145 14.150 1.028 1.00 5.09 N ATOM 0 H ARG A 24 3.731 7.928 2.141 1.00 1.34 H new ATOM 0 HA ARG A 24 2.673 7.837 4.903 1.00 2.03 H new ATOM 0 HB2 ARG A 24 3.270 10.270 4.972 1.00 2.84 H new ATOM 0 HB3 ARG A 24 4.664 9.220 4.815 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.801 9.694 2.411 1.00 2.78 H new ATOM 0 HG3 ARG A 24 3.338 10.656 2.489 1.00 2.78 H new ATOM 0 HD2 ARG A 24 4.452 12.248 4.033 1.00 3.26 H new ATOM 0 HD3 ARG A 24 5.911 11.278 3.992 1.00 3.26 H new ATOM 0 HE ARG A 24 5.577 11.754 1.344 1.00 3.72 H new ATOM 0 HH11 ARG A 24 5.376 13.902 4.147 1.00 4.62 H new ATOM 0 HH12 ARG A 24 5.884 15.326 3.233 1.00 4.62 H new ATOM 0 HH21 ARG A 24 6.222 13.584 0.183 1.00 5.09 H new ATOM 0 HH22 ARG A 24 6.362 15.146 0.996 1.00 5.09 H new ATOM 387 N ARG A 25 1.409 9.188 2.162 1.00 0.74 N ATOM 388 CA ARG A 25 0.157 9.630 1.515 1.00 0.67 C ATOM 389 C ARG A 25 0.394 9.970 0.036 1.00 0.70 C ATOM 390 O ARG A 25 1.456 10.485 -0.316 1.00 1.06 O ATOM 391 CB ARG A 25 -0.445 10.879 2.187 1.00 1.35 C ATOM 392 CG ARG A 25 -1.462 10.602 3.291 1.00 2.04 C ATOM 393 CD ARG A 25 -2.686 9.873 2.770 1.00 2.43 C ATOM 394 NE ARG A 25 -3.656 9.612 3.830 1.00 2.56 N ATOM 395 CZ ARG A 25 -4.905 9.204 3.617 1.00 3.17 C ATOM 396 NH1 ARG A 25 -5.369 9.099 2.376 1.00 3.77 N ATOM 397 NH2 ARG A 25 -5.700 8.927 4.643 1.00 3.50 N ATOM 0 H ARG A 25 2.197 9.114 1.518 1.00 0.74 H new ATOM 0 HA ARG A 25 -0.538 8.797 1.616 1.00 0.67 H new ATOM 0 HB2 ARG A 25 0.368 11.473 2.605 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -0.923 11.488 1.420 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -0.993 10.007 4.075 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -1.768 11.544 3.746 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -3.156 10.467 1.986 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -2.381 8.930 2.316 1.00 2.43 H new ATOM 0 HE ARG A 25 -3.357 9.751 4.795 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -4.768 9.331 1.585 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -6.326 8.786 2.214 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -5.354 9.027 5.597 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -6.657 8.615 4.477 1.00 3.50 H new ATOM 411 N PRO A 26 -0.575 9.678 -0.854 1.00 0.83 N ATOM 412 CA PRO A 26 -1.700 8.796 -0.570 1.00 0.67 C ATOM 413 C PRO A 26 -1.395 7.374 -1.013 1.00 0.48 C ATOM 414 O PRO A 26 -1.551 7.037 -2.189 1.00 0.57 O ATOM 415 CB PRO A 26 -2.812 9.362 -1.470 1.00 0.85 C ATOM 416 CG PRO A 26 -2.189 10.482 -2.252 1.00 1.34 C ATOM 417 CD PRO A 26 -0.708 10.258 -2.184 1.00 1.20 C ATOM 0 HA PRO A 26 -1.947 8.759 0.491 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.203 8.593 -2.136 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -3.650 9.723 -0.873 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -2.537 10.478 -3.285 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -2.457 11.450 -1.829 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.357 9.584 -2.965 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -0.145 11.186 -2.287 1.00 1.20 H new ATOM 425 N TYR A 27 -1.024 6.533 -0.066 1.00 0.36 N ATOM 426 CA TYR A 27 -0.603 5.169 -0.361 1.00 0.34 C ATOM 427 C TYR A 27 -0.688 4.351 0.905 1.00 0.34 C ATOM 428 O TYR A 27 -0.313 4.829 1.974 1.00 0.51 O ATOM 429 CB TYR A 27 0.849 5.117 -0.873 1.00 0.37 C ATOM 430 CG TYR A 27 1.141 6.004 -2.064 1.00 0.39 C ATOM 431 CD1 TYR A 27 0.953 5.537 -3.357 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.628 7.291 -1.897 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.241 6.328 -4.450 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.916 8.090 -2.989 1.00 0.60 C ATOM 435 CZ TYR A 27 1.627 7.666 -4.238 1.00 0.52 C ATOM 436 OH TYR A 27 2.008 8.394 -5.351 1.00 0.64 O ATOM 0 H TYR A 27 -1.005 6.771 0.926 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.258 4.774 -1.138 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.516 5.398 -0.058 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.088 4.087 -1.139 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.575 4.537 -3.510 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.785 7.676 -0.900 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.172 5.928 -5.451 1.00 0.45 H new ATOM 0 HE2 TYR A 27 2.374 9.057 -2.842 1.00 0.60 H new ATOM 0 HH TYR A 27 2.252 9.304 -5.079 1.00 0.64 H new ATOM 446 N TYR A 28 -1.149 3.127 0.797 1.00 0.33 N ATOM 447 CA TYR A 28 -1.213 2.265 1.959 1.00 0.35 C ATOM 448 C TYR A 28 -0.152 1.184 1.873 1.00 0.33 C ATOM 449 O TYR A 28 0.031 0.550 0.833 1.00 0.33 O ATOM 450 CB TYR A 28 -2.612 1.662 2.148 1.00 0.42 C ATOM 451 CG TYR A 28 -3.165 0.922 0.947 1.00 0.44 C ATOM 452 CD1 TYR A 28 -3.112 -0.467 0.873 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.760 1.610 -0.105 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.636 -1.141 -0.215 1.00 0.58 C ATOM 455 CE2 TYR A 28 -4.281 0.942 -1.194 1.00 0.57 C ATOM 456 CZ TYR A 28 -4.217 -0.431 -1.245 1.00 0.61 C ATOM 457 OH TYR A 28 -4.743 -1.100 -2.326 1.00 0.71 O ATOM 0 H TYR A 28 -1.482 2.707 -0.071 1.00 0.33 H new ATOM 0 HA TYR A 28 -1.012 2.875 2.839 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.583 0.976 2.995 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.303 2.463 2.410 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.655 -1.026 1.676 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.815 2.688 -0.069 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.590 -2.219 -0.258 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.737 1.494 -2.002 1.00 0.57 H new ATOM 0 HH TYR A 28 -5.115 -0.453 -2.961 1.00 0.71 H new ATOM 467 N TRP A 29 0.567 1.029 2.971 1.00 0.33 N ATOM 468 CA TRP A 29 1.650 0.065 3.081 1.00 0.34 C ATOM 469 C TRP A 29 1.117 -1.360 3.026 1.00 0.37 C ATOM 470 O TRP A 29 0.408 -1.796 3.932 1.00 0.40 O ATOM 471 CB TRP A 29 2.382 0.291 4.413 1.00 0.39 C ATOM 472 CG TRP A 29 3.592 -0.570 4.626 1.00 0.40 C ATOM 473 CD1 TRP A 29 4.878 -0.275 4.284 1.00 0.40 C ATOM 474 CD2 TRP A 29 3.633 -1.856 5.256 1.00 0.44 C ATOM 475 NE1 TRP A 29 5.711 -1.301 4.650 1.00 0.44 N ATOM 476 CE2 TRP A 29 4.972 -2.284 5.247 1.00 0.46 C ATOM 477 CE3 TRP A 29 2.664 -2.683 5.819 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.366 -3.508 5.782 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.053 -3.899 6.350 1.00 0.53 C ATOM 480 CH2 TRP A 29 4.395 -4.302 6.329 1.00 0.54 C ATOM 0 H TRP A 29 0.415 1.574 3.820 1.00 0.33 H new ATOM 0 HA TRP A 29 2.335 0.205 2.245 1.00 0.34 H new ATOM 0 HB2 TRP A 29 2.684 1.337 4.471 1.00 0.39 H new ATOM 0 HB3 TRP A 29 1.682 0.115 5.229 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.195 0.635 3.796 1.00 0.40 H new ATOM 0 HE1 TRP A 29 6.720 -1.327 4.501 1.00 0.44 H new ATOM 0 HE3 TRP A 29 1.628 -2.380 5.840 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.400 -3.819 5.766 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 2.310 -4.549 6.788 1.00 0.53 H new ATOM 0 HH2 TRP A 29 4.668 -5.257 6.753 1.00 0.54 H new ATOM 491 N ILE A 30 1.443 -2.076 1.960 1.00 0.37 N ATOM 492 CA ILE A 30 1.167 -3.497 1.899 1.00 0.40 C ATOM 493 C ILE A 30 2.477 -4.261 1.718 1.00 0.41 C ATOM 494 O ILE A 30 2.945 -4.491 0.611 1.00 0.43 O ATOM 495 CB ILE A 30 0.132 -3.846 0.779 1.00 0.44 C ATOM 496 CG1 ILE A 30 0.589 -3.394 -0.629 1.00 0.50 C ATOM 497 CG2 ILE A 30 -1.202 -3.211 1.118 1.00 0.48 C ATOM 498 CD1 ILE A 30 -0.546 -3.002 -1.555 1.00 0.72 C ATOM 0 H ILE A 30 1.897 -1.695 1.130 1.00 0.37 H new ATOM 0 HA ILE A 30 0.708 -3.803 2.839 1.00 0.40 H new ATOM 0 HB ILE A 30 0.043 -4.932 0.744 1.00 0.44 H new ATOM 0 HG12 ILE A 30 1.267 -2.547 -0.524 1.00 0.50 H new ATOM 0 HG13 ILE A 30 1.157 -4.201 -1.091 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.927 -3.451 0.341 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.555 -3.595 2.075 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -1.084 -2.129 1.183 1.00 0.48 H new ATOM 0 HD11 ILE A 30 -0.140 -2.698 -2.520 1.00 0.72 H new ATOM 0 HD12 ILE A 30 -1.213 -3.853 -1.694 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -1.102 -2.173 -1.118 1.00 0.72 H new ATOM 510 N GLY A 31 3.049 -4.686 2.834 1.00 0.43 N ATOM 511 CA GLY A 31 4.321 -5.383 2.803 1.00 0.47 C ATOM 512 C GLY A 31 5.497 -4.484 2.445 1.00 0.41 C ATOM 513 O GLY A 31 5.333 -3.291 2.188 1.00 0.41 O ATOM 0 H GLY A 31 2.654 -4.561 3.766 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.503 -5.835 3.778 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.263 -6.197 2.080 1.00 0.47 H new ATOM 517 N THR A 32 6.689 -5.061 2.429 1.00 0.44 N ATOM 518 CA THR A 32 7.905 -4.308 2.155 1.00 0.42 C ATOM 519 C THR A 32 8.324 -4.451 0.692 1.00 0.42 C ATOM 520 O THR A 32 7.858 -5.342 -0.018 1.00 0.53 O ATOM 521 CB THR A 32 9.061 -4.784 3.059 1.00 0.47 C ATOM 522 OG1 THR A 32 8.610 -5.849 3.911 1.00 0.62 O ATOM 523 CG2 THR A 32 9.608 -3.644 3.913 1.00 0.53 C ATOM 0 H THR A 32 6.841 -6.054 2.604 1.00 0.44 H new ATOM 0 HA THR A 32 7.690 -3.260 2.364 1.00 0.42 H new ATOM 0 HB THR A 32 9.863 -5.142 2.414 1.00 0.47 H new ATOM 0 HG1 THR A 32 9.349 -6.147 4.481 1.00 0.62 H new ATOM 0 HG21 THR A 32 10.421 -4.015 4.537 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.981 -2.851 3.265 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.813 -3.251 4.547 1.00 0.53 H new ATOM 531 N CYS A 33 9.188 -3.553 0.247 1.00 0.44 N ATOM 532 CA CYS A 33 9.754 -3.608 -1.092 1.00 0.45 C ATOM 533 C CYS A 33 11.254 -3.339 -0.992 1.00 0.53 C ATOM 534 O CYS A 33 11.771 -3.182 0.120 1.00 0.94 O ATOM 535 CB CYS A 33 9.068 -2.596 -2.021 1.00 0.52 C ATOM 536 SG CYS A 33 9.440 -2.844 -3.793 1.00 1.07 S ATOM 0 H CYS A 33 9.517 -2.765 0.804 1.00 0.44 H new ATOM 0 HA CYS A 33 9.588 -4.595 -1.523 1.00 0.45 H new ATOM 0 HB2 CYS A 33 7.990 -2.657 -1.875 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.373 -1.590 -1.734 1.00 0.52 H new ATOM 541 N ASN A 34 11.951 -3.290 -2.129 1.00 0.51 N ATOM 542 CA ASN A 34 13.411 -3.186 -2.136 1.00 0.61 C ATOM 543 C ASN A 34 14.020 -4.382 -1.413 1.00 0.72 C ATOM 544 O ASN A 34 13.364 -5.406 -1.231 1.00 1.54 O ATOM 545 CB ASN A 34 13.875 -1.882 -1.468 1.00 0.73 C ATOM 546 CG ASN A 34 13.554 -0.646 -2.282 1.00 0.80 C ATOM 547 OD1 ASN A 34 13.543 -0.684 -3.509 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.278 0.457 -1.597 1.00 0.76 N ATOM 0 H ASN A 34 11.528 -3.321 -3.057 1.00 0.51 H new ATOM 0 HA ASN A 34 13.747 -3.178 -3.173 1.00 0.61 H new ATOM 0 HB2 ASN A 34 13.405 -1.796 -0.489 1.00 0.73 H new ATOM 0 HB3 ASN A 34 14.951 -1.930 -1.302 1.00 0.73 H new ATOM 0 HD21 ASN A 34 13.045 1.319 -2.090 1.00 0.76 H new ATOM 0 HD22 ASN A 34 13.299 0.443 -0.577 1.00 0.76 H new ATOM 555 N ASN A 35 15.268 -4.257 -0.991 1.00 0.89 N ATOM 556 CA ASN A 35 15.907 -5.293 -0.186 1.00 1.02 C ATOM 557 C ASN A 35 15.530 -5.123 1.284 1.00 1.00 C ATOM 558 O ASN A 35 16.371 -5.243 2.174 1.00 1.49 O ATOM 559 CB ASN A 35 17.430 -5.245 -0.348 1.00 1.31 C ATOM 560 CG ASN A 35 17.884 -5.576 -1.757 1.00 1.98 C ATOM 561 OD1 ASN A 35 17.238 -6.348 -2.467 1.00 2.54 O ATOM 562 ND2 ASN A 35 18.996 -4.991 -2.176 1.00 2.53 N ATOM 0 H ASN A 35 15.860 -3.451 -1.191 1.00 0.89 H new ATOM 0 HA ASN A 35 15.555 -6.264 -0.534 1.00 1.02 H new ATOM 0 HB2 ASN A 35 17.788 -4.251 -0.081 1.00 1.31 H new ATOM 0 HB3 ASN A 35 17.887 -5.947 0.350 1.00 1.31 H new ATOM 0 HD21 ASN A 35 19.345 -5.174 -3.117 1.00 2.53 H new ATOM 0 HD22 ASN A 35 19.503 -4.357 -1.558 1.00 2.53 H new ATOM 569 N GLY A 36 14.258 -4.830 1.528 1.00 0.95 N ATOM 570 CA GLY A 36 13.785 -4.623 2.881 1.00 1.12 C ATOM 571 C GLY A 36 13.896 -3.176 3.319 1.00 0.91 C ATOM 572 O GLY A 36 13.741 -2.867 4.498 1.00 1.05 O ATOM 0 H GLY A 36 13.543 -4.732 0.807 1.00 0.95 H new ATOM 0 HA2 GLY A 36 12.745 -4.942 2.952 1.00 1.12 H new ATOM 0 HA3 GLY A 36 14.358 -5.251 3.563 1.00 1.12 H new ATOM 576 N ILE A 37 14.166 -2.285 2.372 1.00 0.76 N ATOM 577 CA ILE A 37 14.316 -0.869 2.681 1.00 0.74 C ATOM 578 C ILE A 37 13.310 -0.015 1.935 1.00 0.92 C ATOM 579 O ILE A 37 13.445 1.205 1.854 1.00 1.87 O ATOM 580 CB ILE A 37 15.716 -0.358 2.341 1.00 0.82 C ATOM 581 CG1 ILE A 37 16.173 -0.897 0.988 1.00 1.12 C ATOM 582 CG2 ILE A 37 16.696 -0.730 3.442 1.00 1.32 C ATOM 583 CD1 ILE A 37 17.450 -0.265 0.498 1.00 1.36 C ATOM 0 H ILE A 37 14.285 -2.518 1.386 1.00 0.76 H new ATOM 0 HA ILE A 37 14.143 -0.783 3.754 1.00 0.74 H new ATOM 0 HB ILE A 37 15.683 0.729 2.271 1.00 0.82 H new ATOM 0 HG12 ILE A 37 16.314 -1.975 1.063 1.00 1.12 H new ATOM 0 HG13 ILE A 37 15.386 -0.729 0.253 1.00 1.12 H new ATOM 0 HG21 ILE A 37 17.689 -0.360 3.186 1.00 1.32 H new ATOM 0 HG22 ILE A 37 16.373 -0.283 4.382 1.00 1.32 H new ATOM 0 HG23 ILE A 37 16.730 -1.814 3.548 1.00 1.32 H new ATOM 0 HD11 ILE A 37 17.720 -0.692 -0.468 1.00 1.36 H new ATOM 0 HD12 ILE A 37 17.307 0.810 0.392 1.00 1.36 H new ATOM 0 HD13 ILE A 37 18.249 -0.456 1.215 1.00 1.36 H new ATOM 595 N GLY A 38 12.315 -0.658 1.384 1.00 0.49 N ATOM 596 CA GLY A 38 11.293 0.036 0.675 1.00 0.67 C ATOM 597 C GLY A 38 9.953 -0.454 1.100 1.00 0.51 C ATOM 598 O GLY A 38 9.853 -1.456 1.803 1.00 0.79 O ATOM 0 H GLY A 38 12.197 -1.671 1.418 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.373 1.107 0.861 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.419 -0.111 -0.398 1.00 0.67 H new ATOM 602 N SER A 39 8.930 0.219 0.680 1.00 0.39 N ATOM 603 CA SER A 39 7.609 -0.136 1.080 1.00 0.42 C ATOM 604 C SER A 39 6.759 -0.469 -0.127 1.00 0.41 C ATOM 605 O SER A 39 6.685 0.304 -1.085 1.00 0.50 O ATOM 606 CB SER A 39 7.029 1.011 1.886 1.00 0.46 C ATOM 607 OG SER A 39 7.074 2.223 1.155 1.00 1.25 O ATOM 0 H SER A 39 8.987 1.023 0.055 1.00 0.39 H new ATOM 0 HA SER A 39 7.628 -1.030 1.703 1.00 0.42 H new ATOM 0 HB2 SER A 39 5.998 0.784 2.157 1.00 0.46 H new ATOM 0 HB3 SER A 39 7.585 1.123 2.817 1.00 0.46 H new ATOM 0 HG SER A 39 6.189 2.410 0.777 1.00 1.25 H new ATOM 613 N CYS A 40 6.163 -1.642 -0.095 1.00 0.40 N ATOM 614 CA CYS A 40 5.254 -2.054 -1.138 1.00 0.41 C ATOM 615 C CYS A 40 3.903 -1.447 -0.825 1.00 0.38 C ATOM 616 O CYS A 40 3.131 -1.993 -0.069 1.00 0.47 O ATOM 617 CB CYS A 40 5.175 -3.587 -1.200 1.00 0.50 C ATOM 618 SG CYS A 40 4.234 -4.258 -2.613 1.00 0.87 S ATOM 0 H CYS A 40 6.294 -2.329 0.647 1.00 0.40 H new ATOM 0 HA CYS A 40 5.599 -1.712 -2.114 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.189 -3.986 -1.236 1.00 0.50 H new ATOM 0 HB3 CYS A 40 4.722 -3.950 -0.277 1.00 0.50 H new ATOM 623 N CYS A 41 3.652 -0.271 -1.342 1.00 0.39 N ATOM 624 CA CYS A 41 2.412 0.414 -1.067 1.00 0.42 C ATOM 625 C CYS A 41 1.483 0.230 -2.244 1.00 0.52 C ATOM 626 O CYS A 41 1.802 -0.510 -3.168 1.00 1.02 O ATOM 627 CB CYS A 41 2.693 1.898 -0.845 1.00 0.50 C ATOM 628 SG CYS A 41 4.266 2.219 0.013 1.00 0.89 S ATOM 0 H CYS A 41 4.290 0.234 -1.957 1.00 0.39 H new ATOM 0 HA CYS A 41 1.946 0.005 -0.170 1.00 0.42 H new ATOM 0 HB2 CYS A 41 2.704 2.406 -1.809 1.00 0.50 H new ATOM 0 HB3 CYS A 41 1.877 2.331 -0.266 1.00 0.50 H new ATOM 633 N ALA A 42 0.323 0.851 -2.196 1.00 0.37 N ATOM 634 CA ALA A 42 -0.501 0.985 -3.384 1.00 0.42 C ATOM 635 C ALA A 42 -1.177 2.333 -3.408 1.00 0.38 C ATOM 636 O ALA A 42 -1.614 2.832 -2.369 1.00 0.40 O ATOM 637 CB ALA A 42 -1.511 -0.148 -3.483 1.00 0.55 C ATOM 0 H ALA A 42 -0.071 1.270 -1.353 1.00 0.37 H new ATOM 0 HA ALA A 42 0.146 0.918 -4.259 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -2.114 -0.021 -4.382 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.985 -1.101 -3.531 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -2.159 -0.135 -2.607 1.00 0.55 H new ATOM 643 N ARG A 43 -1.213 2.935 -4.594 1.00 0.39 N ATOM 644 CA ARG A 43 -1.812 4.252 -4.760 1.00 0.40 C ATOM 645 C ARG A 43 -3.277 4.235 -4.358 1.00 0.41 C ATOM 646 O ARG A 43 -4.123 3.639 -5.031 1.00 0.46 O ATOM 647 CB ARG A 43 -1.666 4.756 -6.194 1.00 0.48 C ATOM 648 CG ARG A 43 -2.161 6.183 -6.363 1.00 1.10 C ATOM 649 CD ARG A 43 -1.949 6.700 -7.772 1.00 1.40 C ATOM 650 NE ARG A 43 -2.703 5.933 -8.761 1.00 2.15 N ATOM 651 CZ ARG A 43 -3.057 6.399 -9.959 1.00 2.88 C ATOM 652 NH1 ARG A 43 -2.726 7.631 -10.326 1.00 3.08 N ATOM 653 NH2 ARG A 43 -3.735 5.623 -10.793 1.00 3.86 N ATOM 0 H ARG A 43 -0.835 2.531 -5.451 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.276 4.938 -4.104 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.618 4.701 -6.490 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -2.222 4.100 -6.864 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -3.222 6.229 -6.117 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.641 6.832 -5.658 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -2.248 7.747 -7.822 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -0.887 6.660 -8.016 1.00 1.40 H new ATOM 0 HE ARG A 43 -2.976 4.980 -8.520 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -2.197 8.228 -9.690 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -3.000 7.981 -11.244 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -3.984 4.673 -10.517 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -4.008 5.976 -11.710 1.00 3.86 H new ATOM 667 N GLY A 44 -3.557 4.896 -3.253 1.00 0.44 N ATOM 668 CA GLY A 44 -4.895 4.927 -2.713 1.00 0.50 C ATOM 669 C GLY A 44 -4.881 4.786 -1.215 1.00 0.76 C ATOM 670 O GLY A 44 -3.884 5.117 -0.571 1.00 1.54 O ATOM 0 H GLY A 44 -2.870 5.420 -2.711 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -5.379 5.864 -2.988 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.485 4.122 -3.151 1.00 0.50 H new ATOM 674 N TRP A 45 -5.970 4.296 -0.650 1.00 0.65 N ATOM 675 CA TRP A 45 -6.022 4.084 0.779 1.00 0.99 C ATOM 676 C TRP A 45 -6.844 2.856 1.126 1.00 1.09 C ATOM 677 O TRP A 45 -7.816 2.527 0.448 1.00 1.30 O ATOM 678 CB TRP A 45 -6.589 5.305 1.498 1.00 1.43 C ATOM 679 CG TRP A 45 -6.185 5.321 2.931 1.00 1.21 C ATOM 680 CD1 TRP A 45 -6.971 5.093 4.021 1.00 1.42 C ATOM 681 CD2 TRP A 45 -4.866 5.541 3.419 1.00 1.01 C ATOM 682 NE1 TRP A 45 -6.212 5.163 5.163 1.00 1.36 N ATOM 683 CE2 TRP A 45 -4.914 5.439 4.816 1.00 1.20 C ATOM 684 CE3 TRP A 45 -3.647 5.816 2.798 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -3.786 5.604 5.609 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -2.526 5.983 3.588 1.00 1.31 C ATOM 687 CH2 TRP A 45 -2.602 5.874 4.981 1.00 1.55 C ATOM 0 H TRP A 45 -6.819 4.041 -1.154 1.00 0.65 H new ATOM 0 HA TRP A 45 -4.998 3.923 1.116 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.239 6.214 1.008 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.676 5.302 1.424 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.031 4.888 3.991 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -6.557 5.031 6.114 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.581 5.897 1.723 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -3.842 5.522 6.684 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -1.576 6.201 3.123 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -1.708 6.006 5.572 1.00 1.55 H new ATOM 698 N ARG A 46 -6.433 2.177 2.180 1.00 1.37 N ATOM 699 CA ARG A 46 -7.162 1.032 2.685 1.00 1.74 C ATOM 700 C ARG A 46 -7.373 1.154 4.180 1.00 2.07 C ATOM 701 O ARG A 46 -6.421 1.354 4.934 1.00 2.48 O ATOM 702 CB ARG A 46 -6.425 -0.263 2.360 1.00 2.09 C ATOM 703 CG ARG A 46 -6.839 -1.441 3.227 1.00 2.17 C ATOM 704 CD ARG A 46 -5.980 -2.668 2.972 1.00 2.21 C ATOM 705 NE ARG A 46 -6.231 -3.268 1.659 1.00 2.18 N ATOM 706 CZ ARG A 46 -6.350 -4.579 1.460 1.00 2.83 C ATOM 707 NH1 ARG A 46 -6.244 -5.419 2.479 1.00 3.53 N ATOM 708 NH2 ARG A 46 -6.587 -5.052 0.245 1.00 3.25 N ATOM 0 H ARG A 46 -5.589 2.403 2.707 1.00 1.37 H new ATOM 0 HA ARG A 46 -8.136 1.007 2.196 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -6.598 -0.516 1.314 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -5.354 -0.099 2.475 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -6.767 -1.160 4.278 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -7.884 -1.684 3.033 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -4.928 -2.392 3.046 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -6.171 -3.409 3.748 1.00 2.21 H new ATOM 0 HE ARG A 46 -6.319 -2.648 0.854 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -6.071 -5.062 3.419 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -6.336 -6.423 2.324 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -6.679 -4.411 -0.543 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -6.677 -6.057 0.098 1.00 3.25 H new ATOM 722 N SER A 47 -8.627 1.020 4.574 1.00 2.31 N ATOM 723 CA SER A 47 -9.035 1.087 5.975 1.00 2.87 C ATOM 724 C SER A 47 -8.538 2.370 6.654 1.00 3.50 C ATOM 725 O SER A 47 -7.506 2.326 7.358 1.00 4.01 O ATOM 726 CB SER A 47 -8.538 -0.153 6.718 1.00 2.99 C ATOM 727 OG SER A 47 -9.037 -1.336 6.108 1.00 3.44 O ATOM 728 OXT SER A 47 -9.195 3.420 6.484 1.00 3.91 O ATOM 0 H SER A 47 -9.401 0.860 3.929 1.00 2.31 H new ATOM 0 HA SER A 47 -10.124 1.111 6.011 1.00 2.87 H new ATOM 0 HB2 SER A 47 -7.448 -0.170 6.719 1.00 2.99 H new ATOM 0 HB3 SER A 47 -8.857 -0.112 7.759 1.00 2.99 H new ATOM 0 HG SER A 47 -8.707 -2.120 6.596 1.00 3.44 H new