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= 0.0248 USER MOD Single : A 15 ASN : amide:sc= -0.0412 K(o=-0.041,f=-1.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.313 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -2.72! K(o=-2.7!,f=-1.4) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 152:sc= -0.526! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N ILE A 8 -7.046 -5.633 5.199 1.00 2.69 N ATOM 122 CA ILE A 8 -5.822 -5.230 4.532 1.00 2.58 C ATOM 123 C ILE A 8 -4.989 -6.433 4.110 1.00 2.13 C ATOM 124 O ILE A 8 -4.586 -7.254 4.936 1.00 2.28 O ATOM 125 CB ILE A 8 -4.993 -4.284 5.424 1.00 3.30 C ATOM 126 CG1 ILE A 8 -5.777 -2.993 5.681 1.00 3.82 C ATOM 127 CG2 ILE A 8 -3.645 -3.976 4.784 1.00 3.86 C ATOM 128 CD1 ILE A 8 -5.030 -1.974 6.515 1.00 4.18 C ATOM 0 HA ILE A 8 -6.108 -4.691 3.629 1.00 2.58 H new ATOM 0 HB ILE A 8 -4.804 -4.779 6.377 1.00 3.30 H new ATOM 0 HG12 ILE A 8 -6.038 -2.542 4.724 1.00 3.82 H new ATOM 0 HG13 ILE A 8 -6.712 -3.242 6.182 1.00 3.82 H new ATOM 0 HG21 ILE A 8 -3.079 -3.307 5.432 1.00 3.86 H new ATOM 0 HG22 ILE A 8 -3.088 -4.903 4.644 1.00 3.86 H new ATOM 0 HG23 ILE A 8 -3.802 -3.498 3.817 1.00 3.86 H new ATOM 0 HD11 ILE A 8 -5.652 -1.089 6.652 1.00 4.18 H new ATOM 0 HD12 ILE A 8 -4.792 -2.404 7.488 1.00 4.18 H new ATOM 0 HD13 ILE A 8 -4.107 -1.694 6.007 1.00 4.18 H new ATOM 140 N ASP A 9 -4.764 -6.542 2.808 1.00 2.04 N ATOM 141 CA ASP A 9 -3.942 -7.604 2.259 1.00 1.78 C ATOM 142 C ASP A 9 -2.485 -7.202 2.328 1.00 1.48 C ATOM 143 O ASP A 9 -2.159 -6.027 2.510 1.00 1.71 O ATOM 144 CB ASP A 9 -4.311 -7.914 0.798 1.00 2.14 C ATOM 145 CG ASP A 9 -5.700 -8.501 0.642 1.00 2.77 C ATOM 146 OD1 ASP A 9 -6.530 -7.894 -0.065 1.00 3.25 O ATOM 147 OD2 ASP A 9 -5.974 -9.563 1.239 1.00 3.14 O ATOM 0 H ASP A 9 -5.143 -5.902 2.111 1.00 2.04 H new ATOM 0 HA ASP A 9 -4.119 -8.502 2.852 1.00 1.78 H new ATOM 0 HB2 ASP A 9 -4.243 -6.998 0.211 1.00 2.14 H new ATOM 0 HB3 ASP A 9 -3.581 -8.611 0.386 1.00 2.14 H new ATOM 152 N THR A 10 -1.622 -8.176 2.190 1.00 1.31 N ATOM 153 CA THR A 10 -0.198 -7.945 2.161 1.00 1.13 C ATOM 154 C THR A 10 0.254 -7.561 0.758 1.00 0.97 C ATOM 155 O THR A 10 -0.584 -7.379 -0.132 1.00 1.16 O ATOM 156 CB THR A 10 0.557 -9.182 2.654 1.00 1.34 C ATOM 157 OG1 THR A 10 -0.005 -10.358 2.056 1.00 1.57 O ATOM 158 CG2 THR A 10 0.478 -9.274 4.168 1.00 1.72 C ATOM 0 H THR A 10 -1.887 -9.156 2.094 1.00 1.31 H new ATOM 0 HA THR A 10 0.030 -7.116 2.831 1.00 1.13 H new ATOM 0 HB THR A 10 1.605 -9.101 2.366 1.00 1.34 H new ATOM 0 HG1 THR A 10 0.480 -11.149 2.371 1.00 1.57 H new ATOM 0 HG21 THR A 10 1.018 -10.158 4.508 1.00 1.72 H new ATOM 0 HG22 THR A 10 0.924 -8.383 4.610 1.00 1.72 H new ATOM 0 HG23 THR A 10 -0.566 -9.347 4.474 1.00 1.72 H new ATOM 166 N CYS A 11 1.562 -7.406 0.573 1.00 0.87 N ATOM 167 CA CYS A 11 2.149 -7.069 -0.732 1.00 0.81 C ATOM 168 C CYS A 11 1.753 -8.084 -1.829 1.00 0.91 C ATOM 169 O CYS A 11 2.194 -7.975 -2.974 1.00 1.04 O ATOM 170 CB CYS A 11 3.676 -7.003 -0.590 1.00 0.89 C ATOM 171 SG CYS A 11 4.574 -6.369 -2.051 1.00 1.00 S ATOM 0 H CYS A 11 2.249 -7.509 1.320 1.00 0.87 H new ATOM 0 HA CYS A 11 1.759 -6.100 -1.043 1.00 0.81 H new ATOM 0 HB2 CYS A 11 3.917 -6.372 0.265 1.00 0.89 H new ATOM 0 HB3 CYS A 11 4.046 -8.003 -0.363 1.00 0.89 H new ATOM 176 N ARG A 12 0.933 -9.076 -1.468 1.00 1.00 N ATOM 177 CA ARG A 12 0.348 -9.993 -2.442 1.00 1.18 C ATOM 178 C ARG A 12 -0.418 -9.225 -3.521 1.00 1.18 C ATOM 179 O ARG A 12 -0.435 -9.628 -4.683 1.00 1.33 O ATOM 180 CB ARG A 12 -0.552 -11.023 -1.770 1.00 1.40 C ATOM 181 CG ARG A 12 -1.673 -10.464 -0.931 1.00 1.59 C ATOM 182 CD ARG A 12 -2.240 -11.573 -0.085 1.00 2.13 C ATOM 183 NE ARG A 12 -3.308 -11.129 0.811 1.00 2.71 N ATOM 184 CZ ARG A 12 -3.456 -11.552 2.066 1.00 3.42 C ATOM 185 NH1 ARG A 12 -2.577 -12.390 2.602 1.00 3.70 N ATOM 186 NH2 ARG A 12 -4.490 -11.136 2.783 1.00 4.23 N ATOM 0 H ARG A 12 0.660 -9.262 -0.503 1.00 1.00 H new ATOM 0 HA ARG A 12 1.167 -10.531 -2.920 1.00 1.18 H new ATOM 0 HB2 ARG A 12 -0.984 -11.660 -2.542 1.00 1.40 H new ATOM 0 HB3 ARG A 12 0.066 -11.661 -1.139 1.00 1.40 H new ATOM 0 HG2 ARG A 12 -1.305 -9.656 -0.298 1.00 1.59 H new ATOM 0 HG3 ARG A 12 -2.449 -10.041 -1.570 1.00 1.59 H new ATOM 0 HD2 ARG A 12 -2.625 -12.357 -0.737 1.00 2.13 H new ATOM 0 HD3 ARG A 12 -1.439 -12.015 0.507 1.00 2.13 H new ATOM 0 HE ARG A 12 -3.982 -10.453 0.452 1.00 2.71 H new ATOM 0 HH11 ARG A 12 -1.781 -12.715 2.053 1.00 3.70 H new ATOM 0 HH12 ARG A 12 -2.697 -12.709 3.563 1.00 3.70 H new ATOM 0 HH21 ARG A 12 -5.169 -10.494 2.374 1.00 4.23 H new ATOM 0 HH22 ARG A 12 -4.607 -11.458 3.744 1.00 4.23 H new ATOM 200 N LEU A 13 -1.052 -8.122 -3.132 1.00 1.16 N ATOM 201 CA LEU A 13 -1.599 -7.179 -4.097 1.00 1.26 C ATOM 202 C LEU A 13 -0.521 -6.162 -4.413 1.00 1.15 C ATOM 203 O LEU A 13 -0.331 -5.204 -3.678 1.00 1.77 O ATOM 204 CB LEU A 13 -2.840 -6.468 -3.540 1.00 1.81 C ATOM 205 CG LEU A 13 -4.170 -7.221 -3.662 1.00 2.19 C ATOM 206 CD1 LEU A 13 -4.473 -7.544 -5.115 1.00 2.66 C ATOM 207 CD2 LEU A 13 -4.164 -8.488 -2.823 1.00 2.43 C ATOM 0 H LEU A 13 -1.198 -7.862 -2.157 1.00 1.16 H new ATOM 0 HA LEU A 13 -1.905 -7.714 -4.996 1.00 1.26 H new ATOM 0 HB2 LEU A 13 -2.665 -6.252 -2.486 1.00 1.81 H new ATOM 0 HB3 LEU A 13 -2.942 -5.510 -4.049 1.00 1.81 H new ATOM 0 HG LEU A 13 -4.957 -6.570 -3.281 1.00 2.19 H new ATOM 0 HD11 LEU A 13 -5.421 -8.078 -5.179 1.00 2.66 H new ATOM 0 HD12 LEU A 13 -4.539 -6.619 -5.687 1.00 2.66 H new ATOM 0 HD13 LEU A 13 -3.677 -8.167 -5.523 1.00 2.66 H new ATOM 0 HD21 LEU A 13 -5.120 -9.000 -2.930 1.00 2.43 H new ATOM 0 HD22 LEU A 13 -3.361 -9.144 -3.160 1.00 2.43 H new ATOM 0 HD23 LEU A 13 -4.006 -8.230 -1.776 1.00 2.43 H new ATOM 219 N ARG A 14 0.181 -6.366 -5.503 1.00 1.25 N ATOM 220 CA ARG A 14 1.395 -5.645 -5.747 1.00 1.71 C ATOM 221 C ARG A 14 1.242 -4.632 -6.886 1.00 1.56 C ATOM 222 O ARG A 14 0.216 -4.596 -7.570 1.00 1.81 O ATOM 223 CB ARG A 14 2.474 -6.673 -6.063 1.00 2.95 C ATOM 224 CG ARG A 14 3.789 -6.062 -6.431 1.00 3.75 C ATOM 225 CD ARG A 14 4.530 -5.530 -5.221 1.00 4.17 C ATOM 226 NE ARG A 14 5.753 -4.834 -5.617 1.00 5.09 N ATOM 227 CZ ARG A 14 6.934 -4.990 -5.024 1.00 6.02 C ATOM 228 NH1 ARG A 14 7.049 -5.752 -3.942 1.00 6.22 N ATOM 229 NH2 ARG A 14 8.001 -4.373 -5.511 1.00 7.01 N ATOM 0 H ARG A 14 -0.074 -7.030 -6.234 1.00 1.25 H new ATOM 0 HA ARG A 14 1.664 -5.062 -4.866 1.00 1.71 H new ATOM 0 HB2 ARG A 14 2.613 -7.321 -5.197 1.00 2.95 H new ATOM 0 HB3 ARG A 14 2.134 -7.305 -6.883 1.00 2.95 H new ATOM 0 HG2 ARG A 14 4.406 -6.806 -6.935 1.00 3.75 H new ATOM 0 HG3 ARG A 14 3.625 -5.251 -7.141 1.00 3.75 H new ATOM 0 HD2 ARG A 14 3.884 -4.850 -4.665 1.00 4.17 H new ATOM 0 HD3 ARG A 14 4.777 -6.353 -4.551 1.00 4.17 H new ATOM 0 HE ARG A 14 5.697 -4.184 -6.401 1.00 5.09 H new ATOM 0 HH11 ARG A 14 6.229 -6.223 -3.560 1.00 6.22 H new ATOM 0 HH12 ARG A 14 7.958 -5.867 -3.493 1.00 6.22 H new ATOM 0 HH21 ARG A 14 7.915 -3.781 -6.337 1.00 7.01 H new ATOM 0 HH22 ARG A 14 8.908 -4.490 -5.059 1.00 7.01 H new ATOM 243 N ASN A 15 2.276 -3.803 -7.053 1.00 1.99 N ATOM 244 CA ASN A 15 2.391 -2.862 -8.156 1.00 2.18 C ATOM 245 C ASN A 15 1.424 -1.717 -7.994 1.00 1.42 C ATOM 246 O ASN A 15 0.647 -1.403 -8.895 1.00 1.86 O ATOM 247 CB ASN A 15 2.198 -3.553 -9.512 1.00 3.04 C ATOM 248 CG ASN A 15 3.383 -4.423 -9.884 1.00 3.72 C ATOM 249 OD1 ASN A 15 4.522 -4.131 -9.515 1.00 4.04 O ATOM 250 ND2 ASN A 15 3.125 -5.498 -10.610 1.00 4.38 N ATOM 0 H ASN A 15 3.068 -3.771 -6.411 1.00 1.99 H new ATOM 0 HA ASN A 15 3.403 -2.458 -8.134 1.00 2.18 H new ATOM 0 HB2 ASN A 15 1.296 -4.164 -9.482 1.00 3.04 H new ATOM 0 HB3 ASN A 15 2.046 -2.799 -10.284 1.00 3.04 H new ATOM 0 HD21 ASN A 15 3.884 -6.122 -10.885 1.00 4.38 H new ATOM 0 HD22 ASN A 15 2.167 -5.703 -10.895 1.00 4.38 H new ATOM 257 N GLY A 16 1.468 -1.103 -6.827 1.00 0.94 N ATOM 258 CA GLY A 16 0.743 0.120 -6.642 1.00 1.11 C ATOM 259 C GLY A 16 1.691 1.300 -6.539 1.00 1.12 C ATOM 260 O GLY A 16 1.440 2.328 -7.152 1.00 1.70 O ATOM 0 H GLY A 16 1.989 -1.430 -6.013 1.00 0.94 H new ATOM 0 HA2 GLY A 16 0.057 0.271 -7.476 1.00 1.11 H new ATOM 0 HA3 GLY A 16 0.137 0.055 -5.738 1.00 1.11 H new ATOM 264 N ILE A 17 2.736 1.153 -5.704 1.00 0.60 N ATOM 265 CA ILE A 17 4.003 1.899 -5.811 1.00 0.52 C ATOM 266 C ILE A 17 5.048 1.277 -4.869 1.00 0.41 C ATOM 267 O ILE A 17 4.725 0.906 -3.739 1.00 0.59 O ATOM 268 CB ILE A 17 3.896 3.431 -5.530 1.00 0.60 C ATOM 269 CG1 ILE A 17 3.480 4.190 -6.799 1.00 0.90 C ATOM 270 CG2 ILE A 17 5.225 3.976 -5.024 1.00 0.65 C ATOM 271 CD1 ILE A 17 3.592 5.696 -6.686 1.00 1.05 C ATOM 0 H ILE A 17 2.723 0.500 -4.921 1.00 0.60 H new ATOM 0 HA ILE A 17 4.303 1.813 -6.855 1.00 0.52 H new ATOM 0 HB ILE A 17 3.134 3.578 -4.764 1.00 0.60 H new ATOM 0 HG12 ILE A 17 4.099 3.852 -7.630 1.00 0.90 H new ATOM 0 HG13 ILE A 17 2.450 3.931 -7.043 1.00 0.90 H new ATOM 0 HG21 ILE A 17 5.131 5.045 -4.834 1.00 0.65 H new ATOM 0 HG22 ILE A 17 5.500 3.466 -4.101 1.00 0.65 H new ATOM 0 HG23 ILE A 17 5.997 3.808 -5.775 1.00 0.65 H new ATOM 0 HD11 ILE A 17 3.280 6.155 -7.624 1.00 1.05 H new ATOM 0 HD12 ILE A 17 2.951 6.049 -5.878 1.00 1.05 H new ATOM 0 HD13 ILE A 17 4.626 5.969 -6.475 1.00 1.05 H new ATOM 283 N CYS A 18 6.288 1.154 -5.324 1.00 0.42 N ATOM 284 CA CYS A 18 7.385 0.767 -4.445 1.00 0.38 C ATOM 285 C CYS A 18 8.175 2.003 -4.022 1.00 0.33 C ATOM 286 O CYS A 18 8.950 2.558 -4.808 1.00 0.39 O ATOM 287 CB CYS A 18 8.310 -0.236 -5.138 1.00 0.46 C ATOM 288 SG CYS A 18 9.860 -0.568 -4.237 1.00 1.28 S ATOM 0 H CYS A 18 6.560 1.316 -6.294 1.00 0.42 H new ATOM 0 HA CYS A 18 6.965 0.290 -3.560 1.00 0.38 H new ATOM 0 HB2 CYS A 18 7.773 -1.175 -5.273 1.00 0.46 H new ATOM 0 HB3 CYS A 18 8.554 0.138 -6.132 1.00 0.46 H new ATOM 293 N PHE A 19 7.972 2.442 -2.786 1.00 0.29 N ATOM 294 CA PHE A 19 8.665 3.613 -2.270 1.00 0.28 C ATOM 295 C PHE A 19 9.943 3.216 -1.562 1.00 0.31 C ATOM 296 O PHE A 19 9.950 2.300 -0.753 1.00 0.45 O ATOM 297 CB PHE A 19 7.785 4.384 -1.279 1.00 0.32 C ATOM 298 CG PHE A 19 6.779 5.297 -1.910 1.00 0.38 C ATOM 299 CD1 PHE A 19 5.434 4.990 -1.866 1.00 0.45 C ATOM 300 CD2 PHE A 19 7.180 6.464 -2.538 1.00 0.55 C ATOM 301 CE1 PHE A 19 4.501 5.830 -2.437 1.00 0.55 C ATOM 302 CE2 PHE A 19 6.252 7.309 -3.114 1.00 0.67 C ATOM 303 CZ PHE A 19 4.910 6.992 -3.063 1.00 0.64 C ATOM 0 H PHE A 19 7.333 2.004 -2.123 1.00 0.29 H new ATOM 0 HA PHE A 19 8.897 4.248 -3.125 1.00 0.28 H new ATOM 0 HB2 PHE A 19 7.259 3.667 -0.648 1.00 0.32 H new ATOM 0 HB3 PHE A 19 8.429 4.972 -0.625 1.00 0.32 H new ATOM 0 HD1 PHE A 19 5.109 4.082 -1.379 1.00 0.45 H new ATOM 0 HD2 PHE A 19 8.229 6.716 -2.578 1.00 0.55 H new ATOM 0 HE1 PHE A 19 3.451 5.580 -2.395 1.00 0.55 H new ATOM 0 HE2 PHE A 19 6.576 8.216 -3.603 1.00 0.67 H new ATOM 0 HZ PHE A 19 4.181 7.651 -3.511 1.00 0.64 H new ATOM 313 N PRO A 20 11.052 3.873 -1.874 1.00 0.32 N ATOM 314 CA PRO A 20 12.230 3.786 -1.045 1.00 0.37 C ATOM 315 C PRO A 20 12.167 4.844 0.053 1.00 0.38 C ATOM 316 O PRO A 20 12.538 6.001 -0.149 1.00 0.44 O ATOM 317 CB PRO A 20 13.358 4.050 -2.038 1.00 0.45 C ATOM 318 CG PRO A 20 12.759 4.926 -3.097 1.00 0.48 C ATOM 319 CD PRO A 20 11.261 4.720 -3.059 1.00 0.44 C ATOM 0 HA PRO A 20 12.351 2.835 -0.526 1.00 0.37 H new ATOM 0 HB2 PRO A 20 14.202 4.541 -1.553 1.00 0.45 H new ATOM 0 HB3 PRO A 20 13.733 3.119 -2.464 1.00 0.45 H new ATOM 0 HG2 PRO A 20 13.008 5.972 -2.916 1.00 0.48 H new ATOM 0 HG3 PRO A 20 13.157 4.669 -4.079 1.00 0.48 H new ATOM 0 HD2 PRO A 20 10.729 5.667 -2.972 1.00 0.44 H new ATOM 0 HD3 PRO A 20 10.901 4.234 -3.966 1.00 0.44 H new ATOM 327 N GLY A 21 11.699 4.431 1.220 1.00 0.41 N ATOM 328 CA GLY A 21 11.460 5.366 2.297 1.00 0.49 C ATOM 329 C GLY A 21 10.206 5.019 3.074 1.00 0.49 C ATOM 330 O GLY A 21 10.144 3.969 3.715 1.00 0.59 O ATOM 0 H GLY A 21 11.480 3.460 1.441 1.00 0.41 H new ATOM 0 HA2 GLY A 21 12.316 5.370 2.971 1.00 0.49 H new ATOM 0 HA3 GLY A 21 11.369 6.373 1.891 1.00 0.49 H new ATOM 334 N ILE A 22 9.200 5.888 3.010 1.00 0.49 N ATOM 335 CA ILE A 22 7.950 5.663 3.730 1.00 0.53 C ATOM 336 C ILE A 22 6.733 6.071 2.908 1.00 0.49 C ATOM 337 O ILE A 22 6.757 7.065 2.181 1.00 0.68 O ATOM 338 CB ILE A 22 7.905 6.424 5.075 1.00 0.76 C ATOM 339 CG1 ILE A 22 8.315 7.889 4.886 1.00 0.90 C ATOM 340 CG2 ILE A 22 8.785 5.736 6.107 1.00 0.92 C ATOM 341 CD1 ILE A 22 8.192 8.727 6.143 1.00 1.20 C ATOM 0 H ILE A 22 9.226 6.752 2.468 1.00 0.49 H new ATOM 0 HA ILE A 22 7.916 4.590 3.921 1.00 0.53 H new ATOM 0 HB ILE A 22 6.879 6.411 5.444 1.00 0.76 H new ATOM 0 HG12 ILE A 22 9.347 7.925 4.536 1.00 0.90 H new ATOM 0 HG13 ILE A 22 7.698 8.331 4.104 1.00 0.90 H new ATOM 0 HG21 ILE A 22 8.741 6.286 7.047 1.00 0.92 H new ATOM 0 HG22 ILE A 22 8.432 4.717 6.265 1.00 0.92 H new ATOM 0 HG23 ILE A 22 9.814 5.711 5.749 1.00 0.92 H new ATOM 0 HD11 ILE A 22 8.500 9.751 5.929 1.00 1.20 H new ATOM 0 HD12 ILE A 22 7.156 8.723 6.483 1.00 1.20 H new ATOM 0 HD13 ILE A 22 8.831 8.311 6.922 1.00 1.20 H new ATOM 353 N CYS A 23 5.676 5.283 3.024 1.00 0.44 N ATOM 354 CA CYS A 23 4.397 5.602 2.450 1.00 0.47 C ATOM 355 C CYS A 23 3.523 6.269 3.494 1.00 1.01 C ATOM 356 O CYS A 23 3.461 5.811 4.636 1.00 1.44 O ATOM 357 CB CYS A 23 3.737 4.318 1.977 1.00 0.44 C ATOM 358 SG CYS A 23 4.689 3.437 0.714 1.00 1.10 S ATOM 0 H CYS A 23 5.692 4.396 3.527 1.00 0.44 H new ATOM 0 HA CYS A 23 4.529 6.282 1.608 1.00 0.47 H new ATOM 0 HB2 CYS A 23 3.588 3.660 2.833 1.00 0.44 H new ATOM 0 HB3 CYS A 23 2.750 4.552 1.579 1.00 0.44 H new ATOM 363 N ARG A 24 2.854 7.343 3.122 1.00 1.34 N ATOM 364 CA ARG A 24 1.980 8.016 4.063 1.00 2.03 C ATOM 365 C ARG A 24 0.645 8.413 3.442 1.00 1.70 C ATOM 366 O ARG A 24 -0.382 8.277 4.102 1.00 2.52 O ATOM 367 CB ARG A 24 2.687 9.248 4.632 1.00 2.84 C ATOM 368 CG ARG A 24 3.315 10.133 3.567 1.00 2.78 C ATOM 369 CD ARG A 24 3.959 11.366 4.175 1.00 3.26 C ATOM 370 NE ARG A 24 2.986 12.194 4.888 1.00 3.72 N ATOM 371 CZ ARG A 24 3.299 13.304 5.546 1.00 4.36 C ATOM 372 NH1 ARG A 24 4.555 13.724 5.580 1.00 4.62 N ATOM 373 NH2 ARG A 24 2.352 13.997 6.167 1.00 5.09 N ATOM 0 H ARG A 24 2.896 7.762 2.193 1.00 1.34 H new ATOM 0 HA ARG A 24 1.758 7.312 4.865 1.00 2.03 H new ATOM 0 HB2 ARG A 24 1.970 9.836 5.205 1.00 2.84 H new ATOM 0 HB3 ARG A 24 3.462 8.924 5.327 1.00 2.84 H new ATOM 0 HG2 ARG A 24 4.064 9.565 3.016 1.00 2.78 H new ATOM 0 HG3 ARG A 24 2.553 10.436 2.849 1.00 2.78 H new ATOM 0 HD2 ARG A 24 4.749 11.062 4.861 1.00 3.26 H new ATOM 0 HD3 ARG A 24 4.430 11.955 3.388 1.00 3.26 H new ATOM 0 HE ARG A 24 2.009 11.901 4.879 1.00 3.72 H new ATOM 0 HH11 ARG A 24 5.283 13.195 5.100 1.00 4.62 H new ATOM 0 HH12 ARG A 24 4.794 14.577 6.086 1.00 4.62 H new ATOM 0 HH21 ARG A 24 1.384 13.677 6.139 1.00 5.09 H new ATOM 0 HH22 ARG A 24 2.592 14.850 6.672 1.00 5.09 H new ATOM 387 N ARG A 25 0.649 8.850 2.172 1.00 0.74 N ATOM 388 CA ARG A 25 -0.594 9.155 1.448 1.00 0.67 C ATOM 389 C ARG A 25 -0.328 9.721 0.049 1.00 0.70 C ATOM 390 O ARG A 25 0.669 10.410 -0.170 1.00 1.06 O ATOM 391 CB ARG A 25 -1.483 10.142 2.215 1.00 1.35 C ATOM 392 CG ARG A 25 -2.703 9.491 2.851 1.00 2.04 C ATOM 393 CD ARG A 25 -3.566 10.505 3.572 1.00 2.43 C ATOM 394 NE ARG A 25 -4.681 9.872 4.275 1.00 2.56 N ATOM 395 CZ ARG A 25 -5.942 10.305 4.227 1.00 3.17 C ATOM 396 NH1 ARG A 25 -6.267 11.341 3.463 1.00 3.77 N ATOM 397 NH2 ARG A 25 -6.882 9.693 4.936 1.00 3.50 N ATOM 0 H ARG A 25 1.498 9.000 1.627 1.00 0.74 H new ATOM 0 HA ARG A 25 -1.114 8.202 1.354 1.00 0.67 H new ATOM 0 HB2 ARG A 25 -0.891 10.624 2.993 1.00 1.35 H new ATOM 0 HB3 ARG A 25 -1.813 10.927 1.534 1.00 1.35 H new ATOM 0 HG2 ARG A 25 -3.293 8.993 2.081 1.00 2.04 H new ATOM 0 HG3 ARG A 25 -2.381 8.722 3.553 1.00 2.04 H new ATOM 0 HD2 ARG A 25 -2.956 11.059 4.285 1.00 2.43 H new ATOM 0 HD3 ARG A 25 -3.953 11.228 2.854 1.00 2.43 H new ATOM 0 HE ARG A 25 -4.482 9.046 4.839 1.00 2.56 H new ATOM 0 HH11 ARG A 25 -5.551 11.810 2.909 1.00 3.77 H new ATOM 0 HH12 ARG A 25 -7.233 11.668 3.430 1.00 3.77 H new ATOM 0 HH21 ARG A 25 -6.641 8.891 5.518 1.00 3.50 H new ATOM 0 HH22 ARG A 25 -7.846 10.025 4.899 1.00 3.50 H new ATOM 411 N PRO A 26 -1.212 9.406 -0.917 1.00 0.83 N ATOM 412 CA PRO A 26 -2.233 8.381 -0.739 1.00 0.67 C ATOM 413 C PRO A 26 -1.673 7.021 -1.104 1.00 0.48 C ATOM 414 O PRO A 26 -1.664 6.630 -2.274 1.00 0.57 O ATOM 415 CB PRO A 26 -3.316 8.779 -1.759 1.00 0.85 C ATOM 416 CG PRO A 26 -2.830 10.042 -2.402 1.00 1.34 C ATOM 417 CD PRO A 26 -1.342 10.058 -2.213 1.00 1.20 C ATOM 0 HA PRO A 26 -2.599 8.317 0.286 1.00 0.67 H new ATOM 0 HB2 PRO A 26 -3.461 7.994 -2.501 1.00 0.85 H new ATOM 0 HB3 PRO A 26 -4.277 8.935 -1.268 1.00 0.85 H new ATOM 0 HG2 PRO A 26 -3.089 10.065 -3.461 1.00 1.34 H new ATOM 0 HG3 PRO A 26 -3.291 10.916 -1.942 1.00 1.34 H new ATOM 0 HD2 PRO A 26 -0.822 9.514 -3.001 1.00 1.20 H new ATOM 0 HD3 PRO A 26 -0.939 11.071 -2.206 1.00 1.20 H new ATOM 425 N TYR A 27 -1.269 6.283 -0.087 1.00 0.36 N ATOM 426 CA TYR A 27 -0.607 5.003 -0.265 1.00 0.34 C ATOM 427 C TYR A 27 -0.669 4.246 1.030 1.00 0.34 C ATOM 428 O TYR A 27 -0.367 4.795 2.090 1.00 0.51 O ATOM 429 CB TYR A 27 0.872 5.162 -0.655 1.00 0.37 C ATOM 430 CG TYR A 27 1.101 5.943 -1.927 1.00 0.39 C ATOM 431 CD1 TYR A 27 1.053 5.316 -3.165 1.00 0.38 C ATOM 432 CD2 TYR A 27 1.395 7.297 -1.889 1.00 0.53 C ATOM 433 CE1 TYR A 27 1.290 6.016 -4.328 1.00 0.45 C ATOM 434 CE2 TYR A 27 1.631 8.005 -3.050 1.00 0.60 C ATOM 435 CZ TYR A 27 1.466 7.400 -4.264 1.00 0.52 C ATOM 436 OH TYR A 27 1.813 8.062 -5.429 1.00 0.64 O ATOM 0 H TYR A 27 -1.391 6.555 0.889 1.00 0.36 H new ATOM 0 HA TYR A 27 -1.118 4.474 -1.070 1.00 0.34 H new ATOM 0 HB2 TYR A 27 1.399 5.657 0.161 1.00 0.37 H new ATOM 0 HB3 TYR A 27 1.314 4.172 -0.766 1.00 0.37 H new ATOM 0 HD1 TYR A 27 0.826 4.261 -3.217 1.00 0.38 H new ATOM 0 HD2 TYR A 27 1.440 7.805 -0.937 1.00 0.53 H new ATOM 0 HE1 TYR A 27 1.339 5.501 -5.276 1.00 0.45 H new ATOM 0 HE2 TYR A 27 1.946 9.037 -2.999 1.00 0.60 H new ATOM 0 HH TYR A 27 1.903 9.021 -5.246 1.00 0.64 H new ATOM 446 N TYR A 28 -1.030 2.999 0.951 1.00 0.33 N ATOM 447 CA TYR A 28 -1.071 2.173 2.129 1.00 0.35 C ATOM 448 C TYR A 28 0.058 1.165 2.071 1.00 0.33 C ATOM 449 O TYR A 28 0.237 0.470 1.070 1.00 0.33 O ATOM 450 CB TYR A 28 -2.442 1.494 2.296 1.00 0.42 C ATOM 451 CG TYR A 28 -2.975 0.796 1.056 1.00 0.44 C ATOM 452 CD1 TYR A 28 -2.944 -0.591 0.949 1.00 0.51 C ATOM 453 CD2 TYR A 28 -3.524 1.520 0.001 1.00 0.50 C ATOM 454 CE1 TYR A 28 -3.441 -1.231 -0.171 1.00 0.58 C ATOM 455 CE2 TYR A 28 -4.020 0.885 -1.120 1.00 0.57 C ATOM 456 CZ TYR A 28 -3.977 -0.488 -1.201 1.00 0.61 C ATOM 457 OH TYR A 28 -4.478 -1.123 -2.314 1.00 0.71 O ATOM 0 H TYR A 28 -1.300 2.529 0.087 1.00 0.33 H new ATOM 0 HA TYR A 28 -0.933 2.800 3.010 1.00 0.35 H new ATOM 0 HB2 TYR A 28 -2.372 0.764 3.102 1.00 0.42 H new ATOM 0 HB3 TYR A 28 -3.166 2.246 2.609 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -2.525 -1.177 1.754 1.00 0.51 H new ATOM 0 HD2 TYR A 28 -3.563 2.598 0.061 1.00 0.50 H new ATOM 0 HE1 TYR A 28 -3.409 -2.308 -0.239 1.00 0.58 H new ATOM 0 HE2 TYR A 28 -4.440 1.463 -1.930 1.00 0.57 H new ATOM 0 HH TYR A 28 -4.819 -0.456 -2.945 1.00 0.71 H new ATOM 467 N TRP A 29 0.834 1.135 3.140 1.00 0.33 N ATOM 468 CA TRP A 29 1.985 0.260 3.241 1.00 0.34 C ATOM 469 C TRP A 29 1.534 -1.192 3.333 1.00 0.37 C ATOM 470 O TRP A 29 0.870 -1.585 4.291 1.00 0.40 O ATOM 471 CB TRP A 29 2.817 0.666 4.470 1.00 0.39 C ATOM 472 CG TRP A 29 4.022 -0.192 4.730 1.00 0.40 C ATOM 473 CD1 TRP A 29 5.300 0.039 4.316 1.00 0.40 C ATOM 474 CD2 TRP A 29 4.061 -1.409 5.478 1.00 0.44 C ATOM 475 NE1 TRP A 29 6.127 -0.965 4.750 1.00 0.44 N ATOM 476 CE2 TRP A 29 5.388 -1.868 5.465 1.00 0.46 C ATOM 477 CE3 TRP A 29 3.097 -2.156 6.150 1.00 0.48 C ATOM 478 CZ2 TRP A 29 5.774 -3.043 6.101 1.00 0.50 C ATOM 479 CZ3 TRP A 29 3.477 -3.322 6.781 1.00 0.53 C ATOM 480 CH2 TRP A 29 4.806 -3.756 6.753 1.00 0.54 C ATOM 0 H TRP A 29 0.682 1.718 3.963 1.00 0.33 H new ATOM 0 HA TRP A 29 2.605 0.357 2.350 1.00 0.34 H new ATOM 0 HB2 TRP A 29 3.144 1.698 4.344 1.00 0.39 H new ATOM 0 HB3 TRP A 29 2.174 0.641 5.350 1.00 0.39 H new ATOM 0 HD1 TRP A 29 5.616 0.890 3.731 1.00 0.40 H new ATOM 0 HE1 TRP A 29 7.129 -1.028 4.569 1.00 0.44 H new ATOM 0 HE3 TRP A 29 2.068 -1.828 6.177 1.00 0.48 H new ATOM 0 HZ2 TRP A 29 6.800 -3.380 6.081 1.00 0.50 H new ATOM 0 HZ3 TRP A 29 2.737 -3.909 7.305 1.00 0.53 H new ATOM 0 HH2 TRP A 29 5.074 -4.673 7.257 1.00 0.54 H new ATOM 491 N ILE A 30 1.861 -1.970 2.315 1.00 0.37 N ATOM 492 CA ILE A 30 1.565 -3.389 2.314 1.00 0.40 C ATOM 493 C ILE A 30 2.859 -4.193 2.169 1.00 0.41 C ATOM 494 O ILE A 30 3.309 -4.496 1.069 1.00 0.43 O ATOM 495 CB ILE A 30 0.569 -3.747 1.176 1.00 0.44 C ATOM 496 CG1 ILE A 30 1.032 -3.174 -0.177 1.00 0.50 C ATOM 497 CG2 ILE A 30 -0.811 -3.217 1.516 1.00 0.48 C ATOM 498 CD1 ILE A 30 0.140 -3.528 -1.340 1.00 0.72 C ATOM 0 H ILE A 30 2.334 -1.638 1.475 1.00 0.37 H new ATOM 0 HA ILE A 30 1.095 -3.645 3.264 1.00 0.40 H new ATOM 0 HB ILE A 30 0.533 -4.833 1.087 1.00 0.44 H new ATOM 0 HG12 ILE A 30 1.091 -2.089 -0.097 1.00 0.50 H new ATOM 0 HG13 ILE A 30 2.040 -3.534 -0.385 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -1.506 -3.471 0.715 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -1.153 -3.665 2.449 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -0.767 -2.134 1.629 1.00 0.48 H new ATOM 0 HD11 ILE A 30 0.539 -3.085 -2.252 1.00 0.72 H new ATOM 0 HD12 ILE A 30 0.099 -4.612 -1.451 1.00 0.72 H new ATOM 0 HD13 ILE A 30 -0.864 -3.144 -1.159 1.00 0.72 H new ATOM 510 N GLY A 31 3.422 -4.586 3.299 1.00 0.43 N ATOM 511 CA GLY A 31 4.704 -5.271 3.299 1.00 0.47 C ATOM 512 C GLY A 31 5.848 -4.396 2.801 1.00 0.41 C ATOM 513 O GLY A 31 5.677 -3.200 2.566 1.00 0.41 O ATOM 0 H GLY A 31 3.015 -4.444 4.223 1.00 0.43 H new ATOM 0 HA2 GLY A 31 4.928 -5.611 4.310 1.00 0.47 H new ATOM 0 HA3 GLY A 31 4.635 -6.160 2.672 1.00 0.47 H new ATOM 517 N THR A 32 7.016 -4.994 2.626 1.00 0.44 N ATOM 518 CA THR A 32 8.210 -4.244 2.265 1.00 0.42 C ATOM 519 C THR A 32 8.591 -4.446 0.800 1.00 0.42 C ATOM 520 O THR A 32 8.167 -5.410 0.159 1.00 0.53 O ATOM 521 CB THR A 32 9.397 -4.641 3.164 1.00 0.47 C ATOM 522 OG1 THR A 32 9.503 -6.071 3.233 1.00 0.62 O ATOM 523 CG2 THR A 32 9.235 -4.070 4.565 1.00 0.53 C ATOM 0 H THR A 32 7.163 -5.998 2.728 1.00 0.44 H new ATOM 0 HA THR A 32 7.978 -3.190 2.414 1.00 0.42 H new ATOM 0 HB THR A 32 10.307 -4.229 2.727 1.00 0.47 H new ATOM 0 HG1 THR A 32 10.261 -6.316 3.805 1.00 0.62 H new ATOM 0 HG21 THR A 32 10.086 -4.365 5.179 1.00 0.53 H new ATOM 0 HG22 THR A 32 9.186 -2.982 4.511 1.00 0.53 H new ATOM 0 HG23 THR A 32 8.317 -4.453 5.010 1.00 0.53 H new ATOM 531 N CYS A 33 9.373 -3.514 0.270 1.00 0.44 N ATOM 532 CA CYS A 33 9.869 -3.595 -1.094 1.00 0.45 C ATOM 533 C CYS A 33 11.401 -3.566 -1.080 1.00 0.53 C ATOM 534 O CYS A 33 12.009 -3.496 -0.008 1.00 0.94 O ATOM 535 CB CYS A 33 9.296 -2.445 -1.935 1.00 0.52 C ATOM 536 SG CYS A 33 9.707 -2.517 -3.708 1.00 1.07 S ATOM 0 H CYS A 33 9.680 -2.682 0.775 1.00 0.44 H new ATOM 0 HA CYS A 33 9.545 -4.531 -1.548 1.00 0.45 H new ATOM 0 HB2 CYS A 33 8.211 -2.441 -1.828 1.00 0.52 H new ATOM 0 HB3 CYS A 33 9.660 -1.501 -1.530 1.00 0.52 H new ATOM 541 N ASN A 34 12.015 -3.599 -2.262 1.00 0.51 N ATOM 542 CA ASN A 34 13.466 -3.740 -2.399 1.00 0.61 C ATOM 543 C ASN A 34 13.918 -5.024 -1.714 1.00 0.72 C ATOM 544 O ASN A 34 13.192 -6.021 -1.713 1.00 1.54 O ATOM 545 CB ASN A 34 14.224 -2.544 -1.798 1.00 0.73 C ATOM 546 CG ASN A 34 13.629 -1.204 -2.144 1.00 0.80 C ATOM 547 OD1 ASN A 34 12.979 -1.031 -3.174 1.00 1.42 O ATOM 548 ND2 ASN A 34 13.876 -0.235 -1.283 1.00 0.76 N ATOM 0 H ASN A 34 11.522 -3.529 -3.152 1.00 0.51 H new ATOM 0 HA ASN A 34 13.696 -3.776 -3.464 1.00 0.61 H new ATOM 0 HB2 ASN A 34 14.248 -2.650 -0.713 1.00 0.73 H new ATOM 0 HB3 ASN A 34 15.257 -2.571 -2.144 1.00 0.73 H new ATOM 0 HD21 ASN A 34 13.523 0.706 -1.459 1.00 0.76 H new ATOM 0 HD22 ASN A 34 14.420 -0.427 -0.442 1.00 0.76 H new ATOM 555 N ASN A 35 15.104 -5.003 -1.124 1.00 0.89 N ATOM 556 CA ASN A 35 15.590 -6.149 -0.364 1.00 1.02 C ATOM 557 C ASN A 35 15.041 -6.137 1.060 1.00 1.00 C ATOM 558 O ASN A 35 15.324 -7.041 1.850 1.00 1.49 O ATOM 559 CB ASN A 35 17.121 -6.188 -0.340 1.00 1.31 C ATOM 560 CG ASN A 35 17.719 -6.686 -1.643 1.00 1.98 C ATOM 561 OD1 ASN A 35 17.941 -7.884 -1.817 1.00 2.54 O ATOM 562 ND2 ASN A 35 17.985 -5.777 -2.564 1.00 2.53 N ATOM 0 H ASN A 35 15.746 -4.211 -1.155 1.00 0.89 H new ATOM 0 HA ASN A 35 15.231 -7.048 -0.865 1.00 1.02 H new ATOM 0 HB2 ASN A 35 17.502 -5.189 -0.130 1.00 1.31 H new ATOM 0 HB3 ASN A 35 17.450 -6.833 0.475 1.00 1.31 H new ATOM 0 HD21 ASN A 35 18.389 -6.059 -3.457 1.00 2.53 H new ATOM 0 HD22 ASN A 35 17.786 -4.793 -2.382 1.00 2.53 H new ATOM 569 N GLY A 36 14.252 -5.117 1.397 1.00 0.95 N ATOM 570 CA GLY A 36 13.636 -5.085 2.709 1.00 1.12 C ATOM 571 C GLY A 36 13.311 -3.693 3.219 1.00 0.91 C ATOM 572 O GLY A 36 12.303 -3.506 3.895 1.00 1.05 O ATOM 0 H GLY A 36 14.032 -4.325 0.793 1.00 0.95 H new ATOM 0 HA2 GLY A 36 12.717 -5.671 2.679 1.00 1.12 H new ATOM 0 HA3 GLY A 36 14.302 -5.573 3.421 1.00 1.12 H new ATOM 576 N ILE A 37 14.151 -2.715 2.914 1.00 0.76 N ATOM 577 CA ILE A 37 13.991 -1.386 3.491 1.00 0.74 C ATOM 578 C ILE A 37 12.921 -0.552 2.785 1.00 0.92 C ATOM 579 O ILE A 37 12.262 0.271 3.419 1.00 1.87 O ATOM 580 CB ILE A 37 15.317 -0.598 3.522 1.00 0.82 C ATOM 581 CG1 ILE A 37 16.412 -1.271 2.686 1.00 1.12 C ATOM 582 CG2 ILE A 37 15.787 -0.416 4.956 1.00 1.32 C ATOM 583 CD1 ILE A 37 16.228 -1.116 1.192 1.00 1.36 C ATOM 0 H ILE A 37 14.942 -2.813 2.278 1.00 0.76 H new ATOM 0 HA ILE A 37 13.661 -1.563 4.515 1.00 0.74 H new ATOM 0 HB ILE A 37 15.124 0.378 3.077 1.00 0.82 H new ATOM 0 HG12 ILE A 37 17.379 -0.853 2.968 1.00 1.12 H new ATOM 0 HG13 ILE A 37 16.440 -2.333 2.930 1.00 1.12 H new ATOM 0 HG21 ILE A 37 16.724 0.142 4.964 1.00 1.32 H new ATOM 0 HG22 ILE A 37 15.033 0.134 5.519 1.00 1.32 H new ATOM 0 HG23 ILE A 37 15.942 -1.393 5.415 1.00 1.32 H new ATOM 0 HD11 ILE A 37 17.043 -1.619 0.671 1.00 1.36 H new ATOM 0 HD12 ILE A 37 15.278 -1.560 0.894 1.00 1.36 H new ATOM 0 HD13 ILE A 37 16.231 -0.057 0.933 1.00 1.36 H new ATOM 595 N GLY A 38 12.748 -0.746 1.483 1.00 0.49 N ATOM 596 CA GLY A 38 11.714 -0.038 0.770 1.00 0.67 C ATOM 597 C GLY A 38 10.340 -0.500 1.178 1.00 0.51 C ATOM 598 O GLY A 38 10.191 -1.487 1.902 1.00 0.79 O ATOM 0 H GLY A 38 13.307 -1.381 0.913 1.00 0.49 H new ATOM 0 HA2 GLY A 38 11.809 1.031 0.958 1.00 0.67 H new ATOM 0 HA3 GLY A 38 11.844 -0.186 -0.302 1.00 0.67 H new ATOM 602 N SER A 39 9.336 0.190 0.709 1.00 0.39 N ATOM 603 CA SER A 39 7.985 -0.085 1.110 1.00 0.42 C ATOM 604 C SER A 39 7.137 -0.518 -0.073 1.00 0.41 C ATOM 605 O SER A 39 7.063 0.172 -1.094 1.00 0.50 O ATOM 606 CB SER A 39 7.408 1.159 1.768 1.00 0.46 C ATOM 607 OG SER A 39 7.463 2.271 0.897 1.00 1.25 O ATOM 0 H SER A 39 9.431 0.955 0.041 1.00 0.39 H new ATOM 0 HA SER A 39 7.981 -0.910 1.823 1.00 0.42 H new ATOM 0 HB2 SER A 39 6.374 0.973 2.060 1.00 0.46 H new ATOM 0 HB3 SER A 39 7.962 1.381 2.680 1.00 0.46 H new ATOM 0 HG SER A 39 6.733 2.890 1.110 1.00 1.25 H new ATOM 613 N CYS A 40 6.533 -1.681 0.053 1.00 0.40 N ATOM 614 CA CYS A 40 5.579 -2.139 -0.930 1.00 0.41 C ATOM 615 C CYS A 40 4.242 -1.527 -0.588 1.00 0.38 C ATOM 616 O CYS A 40 3.626 -1.901 0.391 1.00 0.47 O ATOM 617 CB CYS A 40 5.489 -3.673 -0.931 1.00 0.50 C ATOM 618 SG CYS A 40 4.224 -4.362 -2.056 1.00 0.87 S ATOM 0 H CYS A 40 6.687 -2.326 0.828 1.00 0.40 H new ATOM 0 HA CYS A 40 5.892 -1.835 -1.929 1.00 0.41 H new ATOM 0 HB2 CYS A 40 6.462 -4.080 -1.207 1.00 0.50 H new ATOM 0 HB3 CYS A 40 5.277 -4.012 0.083 1.00 0.50 H new ATOM 623 N CYS A 41 3.835 -0.524 -1.329 1.00 0.39 N ATOM 624 CA CYS A 41 2.558 0.102 -1.085 1.00 0.42 C ATOM 625 C CYS A 41 1.755 0.144 -2.363 1.00 0.52 C ATOM 626 O CYS A 41 2.242 -0.254 -3.421 1.00 1.02 O ATOM 627 CB CYS A 41 2.779 1.505 -0.552 1.00 0.50 C ATOM 628 SG CYS A 41 3.956 1.563 0.829 1.00 0.89 S ATOM 0 H CYS A 41 4.367 -0.125 -2.103 1.00 0.39 H new ATOM 0 HA CYS A 41 2.003 -0.475 -0.346 1.00 0.42 H new ATOM 0 HB2 CYS A 41 3.143 2.141 -1.359 1.00 0.50 H new ATOM 0 HB3 CYS A 41 1.825 1.918 -0.226 1.00 0.50 H new ATOM 633 N ALA A 42 0.522 0.592 -2.277 1.00 0.37 N ATOM 634 CA ALA A 42 -0.254 0.799 -3.476 1.00 0.42 C ATOM 635 C ALA A 42 -1.008 2.111 -3.417 1.00 0.38 C ATOM 636 O ALA A 42 -1.456 2.536 -2.350 1.00 0.40 O ATOM 637 CB ALA A 42 -1.180 -0.385 -3.730 1.00 0.55 C ATOM 0 H ALA A 42 0.043 0.816 -1.405 1.00 0.37 H new ATOM 0 HA ALA A 42 0.429 0.864 -4.323 1.00 0.42 H new ATOM 0 HB1 ALA A 42 -1.756 -0.208 -4.639 1.00 0.55 H new ATOM 0 HB2 ALA A 42 -0.587 -1.292 -3.847 1.00 0.55 H new ATOM 0 HB3 ALA A 42 -1.860 -0.502 -2.886 1.00 0.55 H new ATOM 643 N ARG A 43 -1.095 2.764 -4.574 1.00 0.39 N ATOM 644 CA ARG A 43 -1.735 4.065 -4.687 1.00 0.40 C ATOM 645 C ARG A 43 -3.197 3.972 -4.298 1.00 0.41 C ATOM 646 O ARG A 43 -4.003 3.343 -4.986 1.00 0.46 O ATOM 647 CB ARG A 43 -1.586 4.614 -6.115 1.00 0.48 C ATOM 648 CG ARG A 43 -1.936 6.095 -6.268 1.00 1.10 C ATOM 649 CD ARG A 43 -3.438 6.347 -6.230 1.00 1.40 C ATOM 650 NE ARG A 43 -3.761 7.770 -6.308 1.00 2.15 N ATOM 651 CZ ARG A 43 -4.997 8.257 -6.220 1.00 2.88 C ATOM 652 NH1 ARG A 43 -6.024 7.440 -6.016 1.00 3.08 N ATOM 653 NH2 ARG A 43 -5.209 9.562 -6.326 1.00 3.86 N ATOM 0 H ARG A 43 -0.724 2.405 -5.454 1.00 0.39 H new ATOM 0 HA ARG A 43 -1.242 4.755 -4.002 1.00 0.40 H new ATOM 0 HB2 ARG A 43 -0.558 4.461 -6.443 1.00 0.48 H new ATOM 0 HB3 ARG A 43 -2.223 4.033 -6.782 1.00 0.48 H new ATOM 0 HG2 ARG A 43 -1.455 6.663 -5.471 1.00 1.10 H new ATOM 0 HG3 ARG A 43 -1.533 6.465 -7.211 1.00 1.10 H new ATOM 0 HD2 ARG A 43 -3.914 5.822 -7.058 1.00 1.40 H new ATOM 0 HD3 ARG A 43 -3.851 5.932 -5.311 1.00 1.40 H new ATOM 0 HE ARG A 43 -2.994 8.430 -6.438 1.00 2.15 H new ATOM 0 HH11 ARG A 43 -5.867 6.436 -5.926 1.00 3.08 H new ATOM 0 HH12 ARG A 43 -6.970 7.816 -5.949 1.00 3.08 H new ATOM 0 HH21 ARG A 43 -4.424 10.196 -6.475 1.00 3.86 H new ATOM 0 HH22 ARG A 43 -6.157 9.932 -6.258 1.00 3.86 H new ATOM 667 N GLY A 44 -3.519 4.596 -3.190 1.00 0.44 N ATOM 668 CA GLY A 44 -4.878 4.625 -2.717 1.00 0.50 C ATOM 669 C GLY A 44 -4.933 4.498 -1.225 1.00 0.76 C ATOM 670 O GLY A 44 -3.939 4.750 -0.542 1.00 1.54 O ATOM 0 H GLY A 44 -2.853 5.092 -2.598 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -5.353 5.557 -3.023 1.00 0.50 H new ATOM 0 HA3 GLY A 44 -5.443 3.813 -3.175 1.00 0.50 H new ATOM 674 N TRP A 45 -6.074 4.095 -0.712 1.00 0.65 N ATOM 675 CA TRP A 45 -6.225 3.955 0.714 1.00 0.99 C ATOM 676 C TRP A 45 -7.183 2.835 1.050 1.00 1.09 C ATOM 677 O TRP A 45 -8.349 2.857 0.659 1.00 1.30 O ATOM 678 CB TRP A 45 -6.712 5.256 1.347 1.00 1.43 C ATOM 679 CG TRP A 45 -6.413 5.305 2.806 1.00 1.21 C ATOM 680 CD1 TRP A 45 -7.298 5.303 3.844 1.00 1.42 C ATOM 681 CD2 TRP A 45 -5.113 5.333 3.383 1.00 1.01 C ATOM 682 NE1 TRP A 45 -6.615 5.335 5.037 1.00 1.36 N ATOM 683 CE2 TRP A 45 -5.269 5.352 4.776 1.00 1.20 C ATOM 684 CE3 TRP A 45 -3.828 5.342 2.844 1.00 0.99 C ATOM 685 CZ2 TRP A 45 -4.181 5.382 5.642 1.00 1.46 C ATOM 686 CZ3 TRP A 45 -2.749 5.373 3.704 1.00 1.31 C ATOM 687 CH2 TRP A 45 -2.932 5.391 5.090 1.00 1.55 C ATOM 0 H TRP A 45 -6.903 3.861 -1.258 1.00 0.65 H new ATOM 0 HA TRP A 45 -5.244 3.714 1.122 1.00 0.99 H new ATOM 0 HB2 TRP A 45 -6.238 6.102 0.850 1.00 1.43 H new ATOM 0 HB3 TRP A 45 -7.786 5.356 1.192 1.00 1.43 H new ATOM 0 HD1 TRP A 45 -8.373 5.280 3.744 1.00 1.42 H new ATOM 0 HE1 TRP A 45 -7.040 5.345 5.964 1.00 1.36 H new ATOM 0 HE3 TRP A 45 -3.679 5.325 1.774 1.00 0.99 H new ATOM 0 HZ2 TRP A 45 -4.319 5.398 6.713 1.00 1.46 H new ATOM 0 HZ3 TRP A 45 -1.747 5.384 3.300 1.00 1.31 H new ATOM 0 HH2 TRP A 45 -2.068 5.412 5.737 1.00 1.55 H new ATOM 698 N ARG A 46 -6.681 1.845 1.758 1.00 1.37 N ATOM 699 CA ARG A 46 -7.523 0.800 2.284 1.00 1.74 C ATOM 700 C ARG A 46 -7.664 0.954 3.786 1.00 2.07 C ATOM 701 O ARG A 46 -6.724 1.367 4.465 1.00 2.48 O ATOM 702 CB ARG A 46 -6.955 -0.569 1.938 1.00 2.09 C ATOM 703 CG ARG A 46 -7.757 -1.724 2.512 1.00 2.17 C ATOM 704 CD ARG A 46 -7.124 -3.062 2.191 1.00 2.21 C ATOM 705 NE ARG A 46 -7.027 -3.304 0.755 1.00 2.18 N ATOM 706 CZ ARG A 46 -6.953 -4.517 0.211 1.00 2.83 C ATOM 707 NH1 ARG A 46 -7.120 -5.597 0.964 1.00 3.53 N ATOM 708 NH2 ARG A 46 -6.748 -4.648 -1.093 1.00 3.25 N ATOM 0 H ARG A 46 -5.691 1.745 1.981 1.00 1.37 H new ATOM 0 HA ARG A 46 -8.510 0.883 1.829 1.00 1.74 H new ATOM 0 HB2 ARG A 46 -6.912 -0.671 0.854 1.00 2.09 H new ATOM 0 HB3 ARG A 46 -5.931 -0.631 2.305 1.00 2.09 H new ATOM 0 HG2 ARG A 46 -7.837 -1.610 3.593 1.00 2.17 H new ATOM 0 HG3 ARG A 46 -8.771 -1.696 2.113 1.00 2.17 H new ATOM 0 HD2 ARG A 46 -6.128 -3.104 2.631 1.00 2.21 H new ATOM 0 HD3 ARG A 46 -7.710 -3.857 2.652 1.00 2.21 H new ATOM 0 HE ARG A 46 -7.015 -2.497 0.132 1.00 2.18 H new ATOM 0 HH11 ARG A 46 -7.306 -5.499 1.962 1.00 3.53 H new ATOM 0 HH12 ARG A 46 -7.063 -6.525 0.545 1.00 3.53 H new ATOM 0 HH21 ARG A 46 -6.647 -3.819 -1.679 1.00 3.25 H new ATOM 0 HH22 ARG A 46 -6.691 -5.577 -1.510 1.00 3.25 H new ATOM 722 N SER A 47 -8.842 0.603 4.276 1.00 2.31 N ATOM 723 CA SER A 47 -9.197 0.752 5.685 1.00 2.87 C ATOM 724 C SER A 47 -9.255 2.233 6.056 1.00 3.50 C ATOM 725 O SER A 47 -10.258 2.889 5.706 1.00 4.01 O ATOM 726 CB SER A 47 -8.207 -0.004 6.583 1.00 2.99 C ATOM 727 OG SER A 47 -8.655 -0.050 7.929 1.00 3.44 O ATOM 728 OXT SER A 47 -8.307 2.737 6.693 1.00 3.91 O ATOM 0 H SER A 47 -9.587 0.203 3.706 1.00 2.31 H new ATOM 0 HA SER A 47 -10.184 0.317 5.844 1.00 2.87 H new ATOM 0 HB2 SER A 47 -8.076 -1.019 6.207 1.00 2.99 H new ATOM 0 HB3 SER A 47 -7.232 0.481 6.540 1.00 2.99 H new ATOM 0 HG SER A 47 -8.004 -0.539 8.474 1.00 3.44 H new