USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 220 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 27 CYS SG : rot -39:sc= 1 USER MOD Set 1.2: A 30 CYS SG : rot 46:sc= 0.23 USER MOD Set 1.3: A 33 CYS SG : rot -110:sc= 1.78 USER MOD Set 1.4: A 49 CYS SG : rot 31:sc= 0.971 USER MOD Set 2.1: A 15 CYS SG : rot -43:sc= 2.51 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= -0.156 USER MOD Set 2.3: A 21 CYS SG : rot -152:sc= 1.95 USER MOD Set 2.4: A 54 CYS SG : rot 32:sc= -0.405 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 89:sc= 1.26 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.558 3.865 -0.594 1.00 1.51 N ATOM 224 CA CYS A 15 -9.571 4.725 -1.197 1.00 1.58 C ATOM 225 C CYS A 15 -9.727 4.432 -2.689 1.00 1.54 C ATOM 226 O CYS A 15 -10.795 4.634 -3.266 1.00 1.81 O ATOM 227 CB CYS A 15 -9.227 6.204 -0.984 1.00 1.49 C ATOM 228 SG CYS A 15 -7.857 6.821 -1.995 1.00 1.54 S ATOM 0 HA CYS A 15 -10.520 4.512 -0.704 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.113 6.802 -1.195 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.982 6.357 0.067 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.896 5.945 -2.005 1.00 1.54 H new ATOM 233 N GLY A 16 -8.647 3.960 -3.307 1.00 1.34 N ATOM 234 CA GLY A 16 -8.664 3.667 -4.728 1.00 1.36 C ATOM 235 C GLY A 16 -8.517 4.907 -5.589 1.00 1.23 C ATOM 236 O GLY A 16 -8.398 4.810 -6.809 1.00 1.31 O ATOM 0 H GLY A 16 -7.757 3.775 -2.845 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.857 2.972 -4.960 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.599 3.165 -4.979 1.00 1.36 H new ATOM 240 N GLU A 17 -8.497 6.073 -4.957 1.00 1.13 N ATOM 241 CA GLU A 17 -8.476 7.332 -5.689 1.00 1.11 C ATOM 242 C GLU A 17 -7.105 7.997 -5.641 1.00 0.93 C ATOM 243 O GLU A 17 -6.653 8.564 -6.635 1.00 0.95 O ATOM 244 CB GLU A 17 -9.542 8.278 -5.129 1.00 1.32 C ATOM 245 CG GLU A 17 -10.959 7.743 -5.269 1.00 1.55 C ATOM 246 CD GLU A 17 -12.000 8.683 -4.700 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.351 9.673 -5.381 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.480 8.435 -3.574 1.00 2.66 O ATOM 0 H GLU A 17 -8.495 6.173 -3.942 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.695 7.112 -6.734 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.334 8.464 -4.075 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.471 9.237 -5.642 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.173 7.566 -6.323 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.030 6.780 -4.763 1.00 1.55 H new ATOM 255 N CYS A 18 -6.430 7.913 -4.502 1.00 0.84 N ATOM 256 CA CYS A 18 -5.139 8.571 -4.355 1.00 0.76 C ATOM 257 C CYS A 18 -4.034 7.749 -5.005 1.00 0.59 C ATOM 258 O CYS A 18 -4.184 6.534 -5.173 1.00 0.55 O ATOM 259 CB CYS A 18 -4.806 8.829 -2.882 1.00 0.84 C ATOM 260 SG CYS A 18 -4.147 7.405 -1.971 1.00 1.26 S ATOM 0 H CYS A 18 -6.749 7.404 -3.678 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.205 9.534 -4.862 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.080 9.641 -2.828 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.709 9.175 -2.378 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.946 6.390 -2.115 1.00 1.26 H new ATOM 265 N ALA A 19 -2.948 8.421 -5.375 1.00 0.62 N ATOM 266 CA ALA A 19 -1.829 7.792 -6.074 1.00 0.59 C ATOM 267 C ALA A 19 -1.410 6.475 -5.426 1.00 0.46 C ATOM 268 O ALA A 19 -1.384 5.446 -6.089 1.00 0.49 O ATOM 269 CB ALA A 19 -0.648 8.746 -6.144 1.00 0.74 C ATOM 0 H ALA A 19 -2.818 9.417 -5.199 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.166 7.562 -7.085 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.178 8.264 -6.667 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.941 9.648 -6.681 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.333 9.010 -5.134 1.00 0.74 H new ATOM 275 N ALA A 20 -1.102 6.518 -4.131 1.00 0.37 N ATOM 276 CA ALA A 20 -0.669 5.331 -3.388 1.00 0.32 C ATOM 277 C ALA A 20 -1.618 4.142 -3.563 1.00 0.29 C ATOM 278 O ALA A 20 -1.180 2.998 -3.629 1.00 0.35 O ATOM 279 CB ALA A 20 -0.527 5.666 -1.914 1.00 0.36 C ATOM 0 H ALA A 20 -1.144 7.368 -3.569 1.00 0.37 H new ATOM 0 HA ALA A 20 0.296 5.033 -3.799 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.205 4.779 -1.369 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.213 6.457 -1.790 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.487 6.003 -1.523 1.00 0.36 H new ATOM 285 N CYS A 21 -2.916 4.409 -3.630 1.00 0.32 N ATOM 286 CA CYS A 21 -3.896 3.342 -3.815 1.00 0.42 C ATOM 287 C CYS A 21 -3.900 2.829 -5.253 1.00 0.47 C ATOM 288 O CYS A 21 -4.341 1.715 -5.521 1.00 0.59 O ATOM 289 CB CYS A 21 -5.290 3.814 -3.417 1.00 0.53 C ATOM 290 SG CYS A 21 -5.526 3.965 -1.633 1.00 0.64 S ATOM 0 H CYS A 21 -3.314 5.346 -3.560 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.607 2.516 -3.165 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.483 4.780 -3.883 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.027 3.116 -3.814 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.781 3.784 -1.344 1.00 0.64 H new ATOM 295 N GLN A 22 -3.414 3.650 -6.171 1.00 0.49 N ATOM 296 CA GLN A 22 -3.317 3.263 -7.570 1.00 0.62 C ATOM 297 C GLN A 22 -2.000 2.544 -7.829 1.00 0.56 C ATOM 298 O GLN A 22 -1.871 1.782 -8.790 1.00 0.63 O ATOM 299 CB GLN A 22 -3.438 4.489 -8.476 1.00 0.78 C ATOM 300 CG GLN A 22 -4.813 5.135 -8.443 1.00 0.91 C ATOM 301 CD GLN A 22 -4.909 6.335 -9.359 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.228 6.204 -10.538 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.640 7.514 -8.824 1.00 1.87 N ATOM 0 H GLN A 22 -3.079 4.593 -5.971 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.138 2.583 -7.797 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.692 5.226 -8.178 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.207 4.198 -9.501 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.564 4.400 -8.732 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.043 5.441 -7.422 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -4.379 7.580 -7.840 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.694 8.357 -9.395 1.00 1.87 H new ATOM 312 N VAL A 23 -1.026 2.802 -6.966 1.00 0.48 N ATOM 313 CA VAL A 23 0.264 2.131 -7.024 1.00 0.48 C ATOM 314 C VAL A 23 0.117 0.701 -6.521 1.00 0.49 C ATOM 315 O VAL A 23 -0.493 0.468 -5.483 1.00 0.85 O ATOM 316 CB VAL A 23 1.313 2.871 -6.160 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.667 2.192 -6.239 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.434 4.326 -6.579 1.00 0.55 C ATOM 0 H VAL A 23 -1.108 3.480 -6.209 1.00 0.48 H new ATOM 0 HA VAL A 23 0.604 2.131 -8.060 1.00 0.48 H new ATOM 0 HB VAL A 23 0.970 2.834 -5.126 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.383 2.735 -5.622 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.581 1.167 -5.879 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.011 2.186 -7.273 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.178 4.823 -5.956 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.741 4.380 -7.623 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.470 4.821 -6.458 1.00 0.55 H new ATOM 328 N THR A 24 0.649 -0.253 -7.263 1.00 0.51 N ATOM 329 CA THR A 24 0.540 -1.649 -6.880 1.00 0.58 C ATOM 330 C THR A 24 1.889 -2.227 -6.468 1.00 0.54 C ATOM 331 O THR A 24 1.965 -3.133 -5.634 1.00 0.65 O ATOM 332 CB THR A 24 -0.051 -2.485 -8.027 1.00 0.73 C ATOM 333 OG1 THR A 24 0.470 -2.031 -9.285 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.566 -2.397 -8.041 1.00 1.29 C ATOM 0 H THR A 24 1.159 -0.088 -8.131 1.00 0.51 H new ATOM 0 HA THR A 24 -0.129 -1.694 -6.021 1.00 0.58 H new ATOM 0 HB THR A 24 0.233 -3.525 -7.869 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.090 -2.570 -10.010 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.958 -2.997 -8.862 1.00 1.29 H new ATOM 0 HG22 THR A 24 -1.961 -2.772 -7.097 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.869 -1.358 -8.174 1.00 1.29 H new ATOM 342 N GLU A 25 2.955 -1.697 -7.043 1.00 0.52 N ATOM 343 CA GLU A 25 4.284 -2.228 -6.801 1.00 0.58 C ATOM 344 C GLU A 25 5.204 -1.175 -6.211 1.00 0.53 C ATOM 345 O GLU A 25 4.784 -0.066 -5.886 1.00 0.61 O ATOM 346 CB GLU A 25 4.882 -2.765 -8.100 1.00 0.75 C ATOM 347 CG GLU A 25 4.091 -3.912 -8.702 1.00 0.99 C ATOM 348 CD GLU A 25 4.683 -4.396 -10.006 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.764 -5.022 -9.978 1.00 1.72 O ATOM 350 OE2 GLU A 25 4.069 -4.149 -11.069 1.00 1.88 O ATOM 0 H GLU A 25 2.926 -0.901 -7.680 1.00 0.52 H new ATOM 0 HA GLU A 25 4.190 -3.040 -6.080 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.941 -1.954 -8.826 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.903 -3.098 -7.911 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.057 -4.739 -7.992 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.062 -3.593 -8.869 1.00 0.99 H new ATOM 357 N ASP A 26 6.458 -1.549 -6.057 1.00 0.52 N ATOM 358 CA ASP A 26 7.494 -0.632 -5.611 1.00 0.58 C ATOM 359 C ASP A 26 7.666 0.503 -6.620 1.00 0.47 C ATOM 360 O ASP A 26 8.150 0.302 -7.732 1.00 0.51 O ATOM 361 CB ASP A 26 8.818 -1.382 -5.397 1.00 0.76 C ATOM 362 CG ASP A 26 9.314 -2.100 -6.641 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.599 -2.990 -7.152 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.431 -1.790 -7.101 1.00 1.08 O ATOM 0 H ASP A 26 6.790 -2.496 -6.237 1.00 0.52 H new ATOM 0 HA ASP A 26 7.193 -0.198 -4.657 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.579 -0.674 -5.068 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.690 -2.108 -4.594 1.00 0.76 H new ATOM 369 N CYS A 27 7.223 1.694 -6.228 1.00 0.45 N ATOM 370 CA CYS A 27 7.252 2.861 -7.103 1.00 0.51 C ATOM 371 C CYS A 27 8.669 3.206 -7.572 1.00 0.52 C ATOM 372 O CYS A 27 8.854 3.806 -8.629 1.00 0.64 O ATOM 373 CB CYS A 27 6.644 4.069 -6.389 1.00 0.60 C ATOM 374 SG CYS A 27 7.764 4.876 -5.219 1.00 0.99 S ATOM 0 H CYS A 27 6.837 1.877 -5.302 1.00 0.45 H new ATOM 0 HA CYS A 27 6.663 2.611 -7.986 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.329 4.798 -7.135 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.748 3.750 -5.857 1.00 0.60 H new ATOM 0 HG CYS A 27 8.462 3.975 -4.594 1.00 0.99 H new ATOM 379 N GLY A 28 9.667 2.831 -6.775 1.00 0.47 N ATOM 380 CA GLY A 28 11.044 3.127 -7.120 1.00 0.61 C ATOM 381 C GLY A 28 11.476 4.523 -6.706 1.00 0.70 C ATOM 382 O GLY A 28 12.480 5.033 -7.204 1.00 0.88 O ATOM 0 H GLY A 28 9.545 2.327 -5.897 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.697 2.395 -6.644 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.174 3.017 -8.197 1.00 0.61 H new ATOM 386 N ALA A 29 10.734 5.146 -5.792 1.00 0.65 N ATOM 387 CA ALA A 29 11.081 6.487 -5.329 1.00 0.81 C ATOM 388 C ALA A 29 11.177 6.599 -3.800 1.00 0.73 C ATOM 389 O ALA A 29 11.486 7.672 -3.285 1.00 0.96 O ATOM 390 CB ALA A 29 10.080 7.497 -5.864 1.00 1.05 C ATOM 0 H ALA A 29 9.899 4.749 -5.362 1.00 0.65 H new ATOM 0 HA ALA A 29 12.076 6.702 -5.718 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.347 8.494 -5.514 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.093 7.480 -6.954 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.081 7.243 -5.509 1.00 1.05 H new ATOM 396 N CYS A 30 10.928 5.513 -3.066 1.00 0.53 N ATOM 397 CA CYS A 30 11.041 5.562 -1.607 1.00 0.54 C ATOM 398 C CYS A 30 12.355 4.932 -1.183 1.00 0.47 C ATOM 399 O CYS A 30 12.696 3.852 -1.657 1.00 0.45 O ATOM 400 CB CYS A 30 9.917 4.779 -0.919 1.00 0.67 C ATOM 401 SG CYS A 30 8.260 5.047 -1.565 1.00 0.78 S ATOM 0 H CYS A 30 10.653 4.608 -3.447 1.00 0.53 H new ATOM 0 HA CYS A 30 10.980 6.610 -1.314 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.146 3.716 -0.990 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.918 5.035 0.140 1.00 0.67 H new ATOM 0 HG CYS A 30 8.287 4.994 -2.864 1.00 0.78 H new ATOM 406 N SER A 31 13.073 5.588 -0.276 1.00 0.63 N ATOM 407 CA SER A 31 14.279 5.016 0.321 1.00 0.74 C ATOM 408 C SER A 31 14.009 3.607 0.860 1.00 0.66 C ATOM 409 O SER A 31 14.930 2.808 1.036 1.00 0.74 O ATOM 410 CB SER A 31 14.787 5.921 1.444 1.00 1.00 C ATOM 411 OG SER A 31 15.053 7.230 0.963 1.00 1.64 O ATOM 0 H SER A 31 12.840 6.521 0.064 1.00 0.63 H new ATOM 0 HA SER A 31 15.043 4.943 -0.453 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.046 5.967 2.242 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.694 5.497 1.875 1.00 1.00 H new ATOM 0 HG SER A 31 15.375 7.790 1.700 1.00 1.64 H new ATOM 417 N THR A 32 12.738 3.319 1.131 1.00 0.59 N ATOM 418 CA THR A 32 12.323 2.000 1.571 1.00 0.62 C ATOM 419 C THR A 32 12.192 1.024 0.389 1.00 0.56 C ATOM 420 O THR A 32 12.839 -0.019 0.370 1.00 0.69 O ATOM 421 CB THR A 32 10.984 2.077 2.329 1.00 0.69 C ATOM 422 OG1 THR A 32 11.008 3.185 3.242 1.00 1.07 O ATOM 423 CG2 THR A 32 10.723 0.794 3.101 1.00 0.90 C ATOM 0 H THR A 32 11.976 3.992 1.051 1.00 0.59 H new ATOM 0 HA THR A 32 13.096 1.625 2.241 1.00 0.62 H new ATOM 0 HB THR A 32 10.185 2.214 1.600 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.689 3.992 2.786 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.772 0.873 3.628 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.685 -0.046 2.408 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.525 0.634 3.822 1.00 0.90 H new ATOM 431 N CYS A 33 11.368 1.367 -0.610 1.00 0.43 N ATOM 432 CA CYS A 33 11.108 0.446 -1.721 1.00 0.53 C ATOM 433 C CYS A 33 12.328 0.286 -2.634 1.00 0.58 C ATOM 434 O CYS A 33 12.359 -0.605 -3.480 1.00 0.70 O ATOM 435 CB CYS A 33 9.856 0.855 -2.527 1.00 0.63 C ATOM 436 SG CYS A 33 9.970 2.392 -3.478 1.00 0.62 S ATOM 0 H CYS A 33 10.878 2.260 -0.671 1.00 0.43 H new ATOM 0 HA CYS A 33 10.907 -0.528 -1.276 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.615 0.045 -3.216 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.019 0.944 -1.834 1.00 0.63 H new ATOM 0 HG CYS A 33 9.217 3.299 -2.929 1.00 0.62 H new ATOM 441 N LEU A 34 13.334 1.142 -2.451 1.00 0.55 N ATOM 442 CA LEU A 34 14.578 1.052 -3.219 1.00 0.69 C ATOM 443 C LEU A 34 15.451 -0.099 -2.732 1.00 0.81 C ATOM 444 O LEU A 34 16.445 -0.447 -3.369 1.00 0.97 O ATOM 445 CB LEU A 34 15.358 2.372 -3.144 1.00 0.69 C ATOM 446 CG LEU A 34 15.053 3.388 -4.251 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.561 3.544 -4.458 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.675 4.735 -3.922 1.00 1.14 C ATOM 0 H LEU A 34 13.312 1.907 -1.777 1.00 0.55 H new ATOM 0 HA LEU A 34 14.309 0.859 -4.257 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.153 2.839 -2.181 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.424 2.145 -3.168 1.00 0.69 H new ATOM 0 HG LEU A 34 15.488 3.011 -5.176 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.377 4.271 -5.249 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.131 2.583 -4.741 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.100 3.890 -3.533 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.449 5.444 -4.718 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.267 5.104 -2.981 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.756 4.624 -3.831 1.00 1.14 H new ATOM 460 N LEU A 35 15.070 -0.695 -1.610 1.00 0.82 N ATOM 461 CA LEU A 35 15.801 -1.829 -1.064 1.00 1.01 C ATOM 462 C LEU A 35 15.482 -3.091 -1.856 1.00 1.17 C ATOM 463 O LEU A 35 16.348 -3.943 -2.052 1.00 1.41 O ATOM 464 CB LEU A 35 15.449 -2.019 0.412 1.00 1.08 C ATOM 465 CG LEU A 35 15.791 -0.826 1.312 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.268 -1.048 2.722 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.294 -0.588 1.330 1.00 1.20 C ATOM 0 H LEU A 35 14.259 -0.411 -1.061 1.00 0.82 H new ATOM 0 HA LEU A 35 16.870 -1.632 -1.144 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.381 -2.223 0.493 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.972 -2.900 0.785 1.00 1.08 H new ATOM 0 HG LEU A 35 15.305 0.061 0.905 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.522 -0.189 3.344 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.185 -1.168 2.694 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.722 -1.946 3.141 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.520 0.262 1.973 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.798 -1.476 1.711 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.642 -0.380 0.318 1.00 1.20 H new ATOM 653 N LYS A 48 7.951 -1.930 3.100 1.00 0.93 N ATOM 654 CA LYS A 48 7.058 -1.779 1.963 1.00 0.80 C ATOM 655 C LYS A 48 7.184 -0.387 1.362 1.00 0.65 C ATOM 656 O LYS A 48 7.524 0.571 2.056 1.00 0.71 O ATOM 657 CB LYS A 48 5.611 -2.025 2.399 1.00 1.03 C ATOM 658 CG LYS A 48 5.336 -3.453 2.842 1.00 1.44 C ATOM 659 CD LYS A 48 5.453 -4.432 1.683 1.00 1.97 C ATOM 660 CE LYS A 48 5.143 -5.852 2.121 1.00 2.35 C ATOM 661 NZ LYS A 48 5.166 -6.800 0.977 1.00 2.76 N ATOM 0 HA LYS A 48 7.337 -2.512 1.206 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.368 -1.348 3.218 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.945 -1.777 1.572 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.038 -3.732 3.627 1.00 1.44 H new ATOM 0 HG3 LYS A 48 4.336 -3.515 3.272 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.769 -4.138 0.887 1.00 1.97 H new ATOM 0 HD3 LYS A 48 6.461 -4.389 1.270 1.00 1.97 H new ATOM 0 HE2 LYS A 48 5.869 -6.168 2.870 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.163 -5.880 2.596 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.950 -7.759 1.316 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.455 -6.513 0.274 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.109 -6.792 0.539 1.00 2.76 H new ATOM 675 N CYS A 49 6.944 -0.292 0.060 1.00 0.54 N ATOM 676 CA CYS A 49 6.906 0.992 -0.626 1.00 0.48 C ATOM 677 C CYS A 49 5.943 1.943 0.073 1.00 0.49 C ATOM 678 O CYS A 49 4.771 1.635 0.266 1.00 0.51 O ATOM 679 CB CYS A 49 6.516 0.785 -2.096 1.00 0.45 C ATOM 680 SG CYS A 49 6.154 2.297 -3.026 1.00 0.57 S ATOM 0 H CYS A 49 6.772 -1.095 -0.545 1.00 0.54 H new ATOM 0 HA CYS A 49 7.897 1.444 -0.594 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.326 0.256 -2.598 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.640 0.137 -2.134 1.00 0.45 H new ATOM 0 HG CYS A 49 6.862 3.279 -2.551 1.00 0.57 H new ATOM 685 N GLU A 50 6.464 3.104 0.444 1.00 0.56 N ATOM 686 CA GLU A 50 5.713 4.101 1.195 1.00 0.66 C ATOM 687 C GLU A 50 4.539 4.653 0.390 1.00 0.61 C ATOM 688 O GLU A 50 3.625 5.255 0.947 1.00 0.71 O ATOM 689 CB GLU A 50 6.663 5.220 1.608 1.00 0.83 C ATOM 690 CG GLU A 50 7.827 4.717 2.448 1.00 0.95 C ATOM 691 CD GLU A 50 8.958 5.717 2.547 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.712 6.853 3.013 1.00 1.80 O ATOM 693 OE2 GLU A 50 10.090 5.378 2.148 1.00 1.91 O ATOM 0 H GLU A 50 7.422 3.382 0.232 1.00 0.56 H new ATOM 0 HA GLU A 50 5.289 3.629 2.081 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.049 5.712 0.715 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.110 5.971 2.172 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.470 4.480 3.450 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.205 3.790 2.017 1.00 0.95 H new ATOM 700 N ARG A 51 4.550 4.417 -0.915 1.00 0.56 N ATOM 701 CA ARG A 51 3.454 4.844 -1.774 1.00 0.61 C ATOM 702 C ARG A 51 2.415 3.736 -1.879 1.00 0.53 C ATOM 703 O ARG A 51 1.764 3.565 -2.904 1.00 0.65 O ATOM 704 CB ARG A 51 3.969 5.234 -3.159 1.00 0.74 C ATOM 705 CG ARG A 51 5.027 6.322 -3.115 1.00 0.90 C ATOM 706 CD ARG A 51 4.453 7.648 -2.642 1.00 1.18 C ATOM 707 NE ARG A 51 3.517 8.217 -3.608 1.00 1.63 N ATOM 708 CZ ARG A 51 2.600 9.136 -3.309 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.455 9.559 -2.059 1.00 2.32 N ATOM 710 NH2 ARG A 51 1.824 9.628 -4.265 1.00 3.10 N ATOM 0 H ARG A 51 5.305 3.933 -1.401 1.00 0.56 H new ATOM 0 HA ARG A 51 2.986 5.723 -1.331 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.383 4.352 -3.648 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.132 5.573 -3.769 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.835 6.017 -2.449 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.462 6.447 -4.107 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.946 7.503 -1.688 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.266 8.353 -2.467 1.00 1.18 H new ATOM 0 HE ARG A 51 3.569 7.890 -4.573 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.048 9.180 -1.320 1.00 2.32 H new ATOM 0 HH12 ARG A 51 1.751 10.263 -1.837 1.00 2.32 H new ATOM 0 HH21 ARG A 51 1.930 9.303 -5.226 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.121 10.332 -4.039 1.00 3.10 H new ATOM 724 N ARG A 52 2.310 2.961 -0.814 1.00 0.44 N ATOM 725 CA ARG A 52 1.240 1.989 -0.660 1.00 0.47 C ATOM 726 C ARG A 52 0.323 2.452 0.459 1.00 0.47 C ATOM 727 O ARG A 52 -0.769 1.926 0.666 1.00 0.63 O ATOM 728 CB ARG A 52 1.821 0.605 -0.347 1.00 0.55 C ATOM 729 CG ARG A 52 2.579 -0.013 -1.516 1.00 0.65 C ATOM 730 CD ARG A 52 1.640 -0.711 -2.488 1.00 0.85 C ATOM 731 NE ARG A 52 0.442 0.085 -2.758 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.806 -0.343 -2.545 1.00 1.41 C ATOM 733 NH1 ARG A 52 -1.029 -1.551 -2.041 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.832 0.446 -2.827 1.00 1.74 N ATOM 0 H ARG A 52 2.963 2.987 -0.031 1.00 0.44 H new ATOM 0 HA ARG A 52 0.672 1.910 -1.587 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.491 0.686 0.509 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.011 -0.063 -0.055 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.135 0.764 -2.041 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.310 -0.728 -1.139 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.165 -0.905 -3.423 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.348 -1.678 -2.079 1.00 0.85 H new ATOM 0 HE ARG A 52 0.567 1.026 -3.132 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.244 -2.161 -1.813 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.985 -1.869 -1.882 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.669 1.379 -3.206 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.785 0.121 -2.665 1.00 1.74 H new ATOM 748 N ARG A 53 0.796 3.467 1.160 1.00 0.47 N ATOM 749 CA ARG A 53 0.082 4.055 2.282 1.00 0.53 C ATOM 750 C ARG A 53 -0.878 5.129 1.785 1.00 0.44 C ATOM 751 O ARG A 53 -0.443 6.156 1.263 1.00 0.45 O ATOM 752 CB ARG A 53 1.074 4.669 3.273 1.00 0.68 C ATOM 753 CG ARG A 53 2.111 3.688 3.797 1.00 1.16 C ATOM 754 CD ARG A 53 3.114 4.374 4.714 1.00 1.17 C ATOM 755 NE ARG A 53 2.469 4.974 5.883 1.00 1.68 N ATOM 756 CZ ARG A 53 3.038 5.895 6.666 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.273 6.318 6.417 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.366 6.392 7.699 1.00 2.90 N ATOM 0 H ARG A 53 1.694 3.911 0.966 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.486 3.272 2.785 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.587 5.501 2.790 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.521 5.082 4.116 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.612 2.884 4.338 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.636 3.230 2.959 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.859 3.649 5.043 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.645 5.146 4.157 1.00 1.17 H new ATOM 0 HE ARG A 53 1.524 4.669 6.115 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.792 5.939 5.625 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.702 7.021 7.018 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.418 6.070 7.893 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.799 7.095 8.298 1.00 2.90 H new ATOM 772 N CYS A 54 -2.176 4.878 1.914 1.00 0.46 N ATOM 773 CA CYS A 54 -3.187 5.856 1.530 1.00 0.46 C ATOM 774 C CYS A 54 -2.909 7.201 2.204 1.00 0.52 C ATOM 775 O CYS A 54 -2.678 7.271 3.413 1.00 0.69 O ATOM 776 CB CYS A 54 -4.579 5.350 1.903 1.00 0.59 C ATOM 777 SG CYS A 54 -5.924 6.334 1.205 1.00 0.64 S ATOM 0 H CYS A 54 -2.553 4.005 2.282 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.146 5.996 0.450 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.683 4.319 1.566 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.673 5.341 2.989 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.557 6.817 0.055 1.00 0.64 H new ATOM 782 N LEU A 55 -2.944 8.263 1.409 1.00 0.51 N ATOM 783 CA LEU A 55 -2.565 9.591 1.875 1.00 0.64 C ATOM 784 C LEU A 55 -3.641 10.200 2.770 1.00 0.78 C ATOM 785 O LEU A 55 -3.333 10.866 3.754 1.00 0.97 O ATOM 786 CB LEU A 55 -2.285 10.525 0.686 1.00 0.72 C ATOM 787 CG LEU A 55 -1.020 10.225 -0.137 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.211 10.174 0.756 1.00 1.28 C ATOM 789 CD2 LEU A 55 -1.161 8.932 -0.924 1.00 1.07 C ATOM 0 H LEU A 55 -3.233 8.229 0.431 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.655 9.480 2.464 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -3.144 10.492 0.016 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.213 11.545 1.063 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.895 11.039 -0.851 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.091 9.960 0.150 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.338 11.135 1.255 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.086 9.390 1.503 1.00 1.28 H new ATOM 0 HD21 LEU A 55 -0.249 8.751 -1.494 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.329 8.104 -0.236 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -2.006 9.013 -1.608 1.00 1.07 H new ATOM 801 N ARG A 56 -4.903 9.971 2.430 1.00 0.86 N ATOM 802 CA ARG A 56 -6.004 10.499 3.230 1.00 1.10 C ATOM 803 C ARG A 56 -6.696 9.393 4.019 1.00 1.27 C ATOM 804 O ARG A 56 -7.622 9.646 4.786 1.00 1.87 O ATOM 805 CB ARG A 56 -7.018 11.222 2.343 1.00 1.24 C ATOM 806 CG ARG A 56 -6.493 12.511 1.737 1.00 1.28 C ATOM 807 CD ARG A 56 -7.494 13.116 0.769 1.00 1.54 C ATOM 808 NE ARG A 56 -8.769 13.422 1.411 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.805 13.978 0.785 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.726 14.273 -0.507 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.922 14.236 1.455 1.00 3.38 N ATOM 0 H ARG A 56 -5.189 9.429 1.615 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.583 11.212 3.939 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.326 10.553 1.540 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.908 11.444 2.932 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.275 13.225 2.531 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.555 12.315 1.218 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.077 14.028 0.341 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.662 12.424 -0.056 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.873 13.196 2.400 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.870 14.074 -1.024 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.522 14.699 -0.983 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.986 14.008 2.447 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.716 14.662 0.977 1.00 3.38 H new ATOM 825 N ILE A 57 -6.211 8.167 3.815 1.00 1.08 N ATOM 826 CA ILE A 57 -6.748 6.967 4.449 1.00 1.25 C ATOM 827 C ILE A 57 -8.278 6.915 4.336 1.00 1.56 C ATOM 828 O ILE A 57 -8.990 6.610 5.294 1.00 1.90 O ATOM 829 CB ILE A 57 -6.287 6.884 5.920 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.771 7.089 6.003 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.664 5.544 6.547 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.219 7.010 7.409 1.00 2.03 C ATOM 0 H ILE A 57 -5.423 7.980 3.195 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.357 6.097 3.922 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.794 7.672 6.477 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.278 6.337 5.387 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.522 8.062 5.579 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.325 5.519 7.583 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.746 5.420 6.516 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.190 4.736 5.990 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.140 7.165 7.386 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -4.683 7.780 8.026 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.435 6.028 7.830 1.00 2.03 H new