USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 352 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 45 CYS SG : rot 6:sc= 1.66 USER MOD Set 1.2: A 48 CYS SG : rot -14:sc= -0.881 USER MOD Set 1.3: A 69 CYS SG : rot -23:sc= 0.698 USER MOD Set 1.4: A 72 CYS SG : rot -14:sc= -5.71 USER MOD Set 2.1: A 28 CYS SG : rot 164:sc= 0.458 USER MOD Set 2.2: A 31 CYS SG : rot -54:sc= 0.337 USER MOD Set 2.3: A 53 HIS : no HD1:sc= -1.03 K(o=-3,f=-4) USER MOD Set 2.4: A 56 CYS SG : rot 100:sc= -2.78 USER MOD Set 3.1: A 6 THR OG1 : rot 180:sc= 0.00394 USER MOD Set 3.2: A 40 ASN : amide:sc= -0.0976 X(o=-0.094,f=0.0011) USER MOD Set 4.1: A 5 GLN : amide:sc= 0.736 K(o=1.4,f=-0.89) USER MOD Set 4.2: A 39 SER OG : rot 110:sc= 0.62 USER MOD Single : A 1 ALA N :NH3+ -138:sc= 1.41 (180deg=-0.279) USER MOD Single : A 3 THR OG1 : rot 140:sc= -0.109 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc=-0.00523 K(o=-0.0052,f=-1.6!) USER MOD Single : A 54 GLN : amide:sc= -0.193 X(o=-0.19,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.0693 X(o=-0.069,f=0) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.621 -2.548 9.307 1.00 0.00 N ATOM 2 CA ALA A 1 -1.784 -2.452 8.078 1.00 0.00 C ATOM 3 C ALA A 1 -1.674 -1.008 7.590 1.00 0.00 C ATOM 4 O ALA A 1 -2.637 -0.242 7.664 1.00 0.00 O ATOM 5 CB ALA A 1 -2.351 -3.338 6.977 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.177 -3.207 9.979 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.702 -1.609 9.746 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.568 -2.896 9.056 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.782 -2.799 8.331 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.728 -3.256 6.087 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.366 -4.374 7.315 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.366 -3.019 6.740 1.00 0.00 H new ATOM 13 N ARG A 2 -0.490 -0.646 7.087 1.00 0.00 N ATOM 14 CA ARG A 2 -0.248 0.706 6.582 1.00 0.00 C ATOM 15 C ARG A 2 -0.925 0.901 5.228 1.00 0.00 C ATOM 16 O ARG A 2 -0.546 0.271 4.238 1.00 0.00 O ATOM 17 CB ARG A 2 1.257 0.979 6.452 1.00 0.00 C ATOM 18 CG ARG A 2 1.974 1.155 7.784 1.00 0.00 C ATOM 19 CD ARG A 2 2.364 -0.182 8.397 1.00 0.00 C ATOM 20 NE ARG A 2 3.815 -0.334 8.511 1.00 0.00 N ATOM 21 CZ ARG A 2 4.609 -0.737 7.514 1.00 0.00 C ATOM 22 NH1 ARG A 2 4.108 -1.015 6.316 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.914 -0.870 7.721 1.00 0.00 N ATOM 0 H ARG A 2 0.314 -1.270 7.019 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.672 1.411 7.297 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.719 0.155 5.909 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.402 1.877 5.852 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.867 1.762 7.638 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.329 1.697 8.475 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.912 -0.273 9.385 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.962 -0.991 7.787 1.00 0.00 H new ATOM 0 HE ARG A 2 4.248 -0.119 9.409 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.106 -0.922 6.148 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.725 -1.322 5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.308 -0.665 8.639 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.522 -1.177 6.962 1.00 0.00 H new ATOM 37 N THR A 3 -1.933 1.772 5.193 1.00 0.00 N ATOM 38 CA THR A 3 -2.671 2.047 3.963 1.00 0.00 C ATOM 39 C THR A 3 -2.607 3.532 3.606 1.00 0.00 C ATOM 40 O THR A 3 -3.008 4.386 4.399 1.00 0.00 O ATOM 41 CB THR A 3 -4.137 1.606 4.109 1.00 0.00 C ATOM 42 OG1 THR A 3 -4.244 0.450 4.928 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.807 1.291 2.788 1.00 0.00 C ATOM 0 H THR A 3 -2.257 2.299 6.004 1.00 0.00 H new ATOM 0 HA THR A 3 -2.206 1.479 3.157 1.00 0.00 H new ATOM 0 HB THR A 3 -4.642 2.459 4.562 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.026 0.534 5.512 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.838 0.987 2.967 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.795 2.177 2.153 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.271 0.482 2.292 1.00 0.00 H new ATOM 51 N LYS A 4 -2.107 3.829 2.406 1.00 0.00 N ATOM 52 CA LYS A 4 -2.000 5.210 1.935 1.00 0.00 C ATOM 53 C LYS A 4 -3.020 5.470 0.828 1.00 0.00 C ATOM 54 O LYS A 4 -3.125 4.691 -0.120 1.00 0.00 O ATOM 55 CB LYS A 4 -0.582 5.501 1.430 1.00 0.00 C ATOM 56 CG LYS A 4 0.263 6.300 2.412 1.00 0.00 C ATOM 57 CD LYS A 4 1.641 6.611 1.842 1.00 0.00 C ATOM 58 CE LYS A 4 2.246 7.853 2.485 1.00 0.00 C ATOM 59 NZ LYS A 4 3.415 8.372 1.718 1.00 0.00 N ATOM 0 H LYS A 4 -1.770 3.132 1.743 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.210 5.877 2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.081 4.557 1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.646 6.048 0.489 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.248 7.231 2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.371 5.739 3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.302 5.759 2.001 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.565 6.758 0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.486 8.631 2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.557 7.618 3.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.794 9.217 2.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.153 7.640 1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.115 8.621 0.754 1.00 0.00 H new ATOM 73 N GLN A 5 -3.777 6.560 0.959 1.00 0.00 N ATOM 74 CA GLN A 5 -4.802 6.907 -0.025 1.00 0.00 C ATOM 75 C GLN A 5 -4.391 8.121 -0.859 1.00 0.00 C ATOM 76 O GLN A 5 -3.827 9.085 -0.337 1.00 0.00 O ATOM 77 CB GLN A 5 -6.134 7.183 0.682 1.00 0.00 C ATOM 78 CG GLN A 5 -7.329 7.264 -0.259 1.00 0.00 C ATOM 79 CD GLN A 5 -8.593 7.758 0.429 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.540 8.327 1.520 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.740 7.544 -0.208 1.00 0.00 N ATOM 0 H GLN A 5 -3.700 7.217 1.736 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.918 6.060 -0.701 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.314 6.397 1.415 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.054 8.120 1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.088 7.931 -1.087 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.516 6.279 -0.687 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.741 7.069 -1.111 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.619 7.855 0.206 1.00 0.00 H new ATOM 90 N THR A 6 -4.681 8.059 -2.160 1.00 0.00 N ATOM 91 CA THR A 6 -4.347 9.144 -3.081 1.00 0.00 C ATOM 92 C THR A 6 -5.489 9.396 -4.068 1.00 0.00 C ATOM 93 O THR A 6 -6.085 8.453 -4.593 1.00 0.00 O ATOM 94 CB THR A 6 -3.052 8.818 -3.841 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.260 7.768 -4.773 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.911 8.402 -2.934 1.00 0.00 C ATOM 0 H THR A 6 -5.148 7.266 -2.599 1.00 0.00 H new ATOM 0 HA THR A 6 -4.195 10.051 -2.496 1.00 0.00 H new ATOM 0 HB THR A 6 -2.779 9.745 -4.345 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.422 7.579 -5.246 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.028 8.186 -3.536 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.687 9.210 -2.237 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.196 7.510 -2.376 1.00 0.00 H new ATOM 355 N ALA A 26 4.534 4.970 -1.791 1.00 0.00 N ATOM 356 CA ALA A 26 4.945 3.643 -2.247 1.00 0.00 C ATOM 357 C ALA A 26 4.593 3.440 -3.721 1.00 0.00 C ATOM 358 O ALA A 26 3.947 4.289 -4.336 1.00 0.00 O ATOM 359 CB ALA A 26 4.297 2.563 -1.388 1.00 0.00 C ATOM 0 HA ALA A 26 6.027 3.566 -2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.612 1.581 -1.740 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.602 2.692 -0.350 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.212 2.643 -1.460 1.00 0.00 H new ATOM 365 N VAL A 27 5.023 2.312 -4.285 1.00 0.00 N ATOM 366 CA VAL A 27 4.752 2.007 -5.687 1.00 0.00 C ATOM 367 C VAL A 27 4.124 0.625 -5.838 1.00 0.00 C ATOM 368 O VAL A 27 4.757 -0.391 -5.546 1.00 0.00 O ATOM 369 CB VAL A 27 6.035 2.091 -6.545 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.378 3.544 -6.849 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.201 1.397 -5.851 1.00 0.00 C ATOM 0 H VAL A 27 5.559 1.597 -3.793 1.00 0.00 H new ATOM 0 HA VAL A 27 4.047 2.757 -6.044 1.00 0.00 H new ATOM 0 HB VAL A 27 5.849 1.575 -7.487 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.284 3.585 -7.454 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.555 4.005 -7.396 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.540 4.083 -5.915 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.092 1.470 -6.475 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.390 1.877 -4.891 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.956 0.347 -5.690 1.00 0.00 H new ATOM 381 N CYS A 28 2.869 0.597 -6.284 1.00 0.00 N ATOM 382 CA CYS A 28 2.145 -0.656 -6.463 1.00 0.00 C ATOM 383 C CYS A 28 2.826 -1.556 -7.495 1.00 0.00 C ATOM 384 O CYS A 28 3.497 -1.075 -8.410 1.00 0.00 O ATOM 385 CB CYS A 28 0.699 -0.379 -6.868 1.00 0.00 C ATOM 386 SG CYS A 28 -0.237 -1.868 -7.338 1.00 0.00 S ATOM 0 H CYS A 28 2.334 1.430 -6.528 1.00 0.00 H new ATOM 0 HA CYS A 28 2.151 -1.184 -5.509 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.188 0.112 -6.040 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.694 0.320 -7.705 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.509 -1.602 -7.327 1.00 0.00 H new ATOM 391 N SER A 29 2.647 -2.868 -7.331 1.00 0.00 N ATOM 392 CA SER A 29 3.243 -3.852 -8.233 1.00 0.00 C ATOM 393 C SER A 29 2.226 -4.380 -9.250 1.00 0.00 C ATOM 394 O SER A 29 2.586 -4.675 -10.390 1.00 0.00 O ATOM 395 CB SER A 29 3.822 -5.020 -7.431 1.00 0.00 C ATOM 396 OG SER A 29 4.885 -5.645 -8.128 1.00 0.00 O ATOM 0 H SER A 29 2.091 -3.274 -6.578 1.00 0.00 H new ATOM 0 HA SER A 29 4.041 -3.352 -8.782 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.179 -4.660 -6.466 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.038 -5.750 -7.229 1.00 0.00 H new ATOM 0 HG SER A 29 5.237 -6.386 -7.592 1.00 0.00 H new ATOM 402 N ILE A 30 0.959 -4.498 -8.838 1.00 0.00 N ATOM 403 CA ILE A 30 -0.091 -4.992 -9.726 1.00 0.00 C ATOM 404 C ILE A 30 -0.358 -4.008 -10.866 1.00 0.00 C ATOM 405 O ILE A 30 -0.781 -4.406 -11.952 1.00 0.00 O ATOM 406 CB ILE A 30 -1.410 -5.247 -8.954 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.304 -6.531 -8.124 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.595 -5.327 -9.913 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.949 -6.290 -6.671 1.00 0.00 C ATOM 0 H ILE A 30 0.640 -4.259 -7.899 1.00 0.00 H new ATOM 0 HA ILE A 30 0.264 -5.935 -10.142 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.577 -4.408 -8.278 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.253 -7.064 -8.173 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.550 -7.180 -8.570 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.509 -5.507 -9.347 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.685 -4.388 -10.460 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.438 -6.144 -10.618 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.892 -7.244 -6.147 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.015 -5.785 -6.611 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.714 -5.667 -6.208 1.00 0.00 H new ATOM 421 N CYS A 31 -0.128 -2.722 -10.605 1.00 0.00 N ATOM 422 CA CYS A 31 -0.363 -1.686 -11.599 1.00 0.00 C ATOM 423 C CYS A 31 0.732 -0.620 -11.559 1.00 0.00 C ATOM 424 O CYS A 31 1.370 -0.412 -10.525 1.00 0.00 O ATOM 425 CB CYS A 31 -1.739 -1.063 -11.356 1.00 0.00 C ATOM 426 SG CYS A 31 -1.770 0.215 -10.055 1.00 0.00 S ATOM 0 H CYS A 31 0.221 -2.376 -9.711 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.338 -2.135 -12.592 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.095 -0.624 -12.288 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.440 -1.854 -11.088 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.272 -0.271 -8.957 1.00 0.00 H new ATOM 431 N MET A 32 0.943 0.053 -12.692 1.00 0.00 N ATOM 432 CA MET A 32 1.962 1.100 -12.790 1.00 0.00 C ATOM 433 C MET A 32 1.352 2.487 -12.565 1.00 0.00 C ATOM 434 O MET A 32 1.767 3.465 -13.191 1.00 0.00 O ATOM 435 CB MET A 32 2.651 1.049 -14.161 1.00 0.00 C ATOM 436 CG MET A 32 3.735 -0.013 -14.264 1.00 0.00 C ATOM 437 SD MET A 32 3.164 -1.510 -15.092 1.00 0.00 S ATOM 438 CE MET A 32 4.619 -1.955 -16.038 1.00 0.00 C ATOM 0 H MET A 32 0.422 -0.108 -13.554 1.00 0.00 H new ATOM 0 HA MET A 32 2.702 0.920 -12.011 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.899 0.863 -14.928 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.089 2.024 -14.373 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.588 0.395 -14.807 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.086 -0.267 -13.264 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.420 -2.865 -16.605 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.868 -1.146 -16.725 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.456 -2.125 -15.360 1.00 0.00 H new ATOM 524 N SER A 39 -9.776 7.327 -6.686 1.00 0.00 N ATOM 525 CA SER A 39 -9.190 7.196 -5.354 1.00 0.00 C ATOM 526 C SER A 39 -8.812 5.742 -5.077 1.00 0.00 C ATOM 527 O SER A 39 -9.648 4.843 -5.186 1.00 0.00 O ATOM 528 CB SER A 39 -10.166 7.696 -4.285 1.00 0.00 C ATOM 529 OG SER A 39 -9.631 7.526 -2.982 1.00 0.00 O ATOM 0 HA SER A 39 -8.288 7.807 -5.317 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.388 8.750 -4.455 1.00 0.00 H new ATOM 0 HB3 SER A 39 -11.108 7.155 -4.368 1.00 0.00 H new ATOM 0 HG SER A 39 -9.411 8.402 -2.602 1.00 0.00 H new ATOM 535 N ASN A 40 -7.547 5.523 -4.720 1.00 0.00 N ATOM 536 CA ASN A 40 -7.047 4.180 -4.428 1.00 0.00 C ATOM 537 C ASN A 40 -6.265 4.158 -3.116 1.00 0.00 C ATOM 538 O ASN A 40 -5.863 5.206 -2.604 1.00 0.00 O ATOM 539 CB ASN A 40 -6.158 3.678 -5.573 1.00 0.00 C ATOM 540 CG ASN A 40 -5.131 4.707 -6.012 1.00 0.00 C ATOM 541 OD1 ASN A 40 -5.310 5.383 -7.024 1.00 0.00 O ATOM 542 ND2 ASN A 40 -4.048 4.835 -5.251 1.00 0.00 N ATOM 0 H ASN A 40 -6.848 6.260 -4.626 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.907 3.518 -4.328 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.644 2.770 -5.257 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.785 3.410 -6.424 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.328 5.513 -5.499 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.938 4.255 -4.419 1.00 0.00 H new ATOM 549 N VAL A 41 -6.048 2.956 -2.580 1.00 0.00 N ATOM 550 CA VAL A 41 -5.310 2.791 -1.330 1.00 0.00 C ATOM 551 C VAL A 41 -4.206 1.746 -1.475 1.00 0.00 C ATOM 552 O VAL A 41 -4.482 0.566 -1.700 1.00 0.00 O ATOM 553 CB VAL A 41 -6.236 2.388 -0.158 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.084 3.571 0.287 1.00 0.00 C ATOM 555 CG2 VAL A 41 -7.120 1.206 -0.537 1.00 0.00 C ATOM 0 H VAL A 41 -6.374 2.082 -2.994 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.866 3.761 -1.105 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.606 2.081 0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.728 3.267 1.112 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.434 4.382 0.614 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.698 3.912 -0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.760 0.945 0.306 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.739 1.474 -1.393 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.494 0.352 -0.795 1.00 0.00 H new ATOM 565 N ILE A 42 -2.957 2.187 -1.335 1.00 0.00 N ATOM 566 CA ILE A 42 -1.812 1.288 -1.439 1.00 0.00 C ATOM 567 C ILE A 42 -1.513 0.653 -0.081 1.00 0.00 C ATOM 568 O ILE A 42 -1.900 1.192 0.959 1.00 0.00 O ATOM 569 CB ILE A 42 -0.554 2.022 -1.966 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.459 1.015 -2.524 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.079 2.875 -0.873 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.961 1.365 -3.908 1.00 0.00 C ATOM 0 H ILE A 42 -2.714 3.160 -1.150 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.070 0.508 -2.155 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.861 2.687 -2.773 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.308 0.952 -1.844 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.001 0.027 -2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.960 3.379 -1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.640 3.618 -0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.371 2.238 -0.038 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.674 0.609 -4.239 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.121 1.400 -4.602 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.451 2.338 -3.882 1.00 0.00 H new ATOM 584 N LEU A 43 -0.836 -0.492 -0.091 1.00 0.00 N ATOM 585 CA LEU A 43 -0.506 -1.189 1.144 1.00 0.00 C ATOM 586 C LEU A 43 0.956 -1.590 1.175 1.00 0.00 C ATOM 587 O LEU A 43 1.443 -2.257 0.264 1.00 0.00 O ATOM 588 CB LEU A 43 -1.387 -2.428 1.305 1.00 0.00 C ATOM 589 CG LEU A 43 -2.866 -2.130 1.536 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.673 -3.414 1.584 1.00 0.00 C ATOM 591 CD2 LEU A 43 -3.048 -1.333 2.817 1.00 0.00 C ATOM 0 H LEU A 43 -0.507 -0.954 -0.939 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.691 -0.505 1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.289 -3.046 0.412 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.013 -3.017 2.143 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.232 -1.533 0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.724 -3.177 1.750 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.566 -3.947 0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.310 -4.042 2.398 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.107 -1.127 2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.664 -1.907 3.660 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.503 -0.392 2.741 1.00 0.00 H new ATOM 603 N PHE A 44 1.644 -1.182 2.234 1.00 0.00 N ATOM 604 CA PHE A 44 3.058 -1.496 2.404 1.00 0.00 C ATOM 605 C PHE A 44 3.246 -2.529 3.507 1.00 0.00 C ATOM 606 O PHE A 44 2.622 -2.426 4.565 1.00 0.00 O ATOM 607 CB PHE A 44 3.839 -0.223 2.740 1.00 0.00 C ATOM 608 CG PHE A 44 5.171 -0.132 2.052 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.267 -0.309 0.683 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.324 0.128 2.775 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.489 -0.224 0.044 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.549 0.214 2.142 1.00 0.00 C ATOM 613 CZ PHE A 44 7.632 0.035 0.775 1.00 0.00 C ATOM 0 H PHE A 44 1.243 -0.630 2.992 1.00 0.00 H new ATOM 0 HA PHE A 44 3.437 -1.912 1.470 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.238 0.644 2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 44 3.993 -0.176 3.818 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.377 -0.516 0.108 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.264 0.265 3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.550 -0.360 -1.026 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.441 0.421 2.715 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.589 0.097 0.278 1.00 0.00 H new ATOM 623 N CYS A 45 4.103 -3.526 3.268 1.00 0.00 N ATOM 624 CA CYS A 45 4.343 -4.562 4.273 1.00 0.00 C ATOM 625 C CYS A 45 5.069 -3.987 5.493 1.00 0.00 C ATOM 626 O CYS A 45 5.822 -3.015 5.380 1.00 0.00 O ATOM 627 CB CYS A 45 5.137 -5.731 3.689 1.00 0.00 C ATOM 628 SG CYS A 45 5.018 -7.245 4.695 1.00 0.00 S ATOM 0 H CYS A 45 4.633 -3.636 2.403 1.00 0.00 H new ATOM 0 HA CYS A 45 3.370 -4.936 4.592 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.776 -5.941 2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.184 -5.443 3.599 1.00 0.00 H new ATOM 0 HG CYS A 45 4.160 -7.062 5.655 1.00 0.00 H new ATOM 633 N ASP A 46 4.830 -4.589 6.660 1.00 0.00 N ATOM 634 CA ASP A 46 5.450 -4.131 7.906 1.00 0.00 C ATOM 635 C ASP A 46 6.867 -4.686 8.085 1.00 0.00 C ATOM 636 O ASP A 46 7.636 -4.168 8.896 1.00 0.00 O ATOM 637 CB ASP A 46 4.578 -4.511 9.110 1.00 0.00 C ATOM 638 CG ASP A 46 4.706 -3.538 10.277 1.00 0.00 C ATOM 639 OD1 ASP A 46 5.108 -2.374 10.056 1.00 0.00 O ATOM 640 OD2 ASP A 46 4.399 -3.945 11.417 1.00 0.00 O ATOM 0 H ASP A 46 4.213 -5.394 6.769 1.00 0.00 H new ATOM 0 HA ASP A 46 5.529 -3.045 7.846 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.535 -4.555 8.795 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.852 -5.511 9.447 1.00 0.00 H new ATOM 645 N MET A 47 7.224 -5.719 7.315 1.00 0.00 N ATOM 646 CA MET A 47 8.558 -6.303 7.391 1.00 0.00 C ATOM 647 C MET A 47 9.150 -6.427 5.990 1.00 0.00 C ATOM 648 O MET A 47 10.151 -7.117 5.784 1.00 0.00 O ATOM 649 CB MET A 47 8.498 -7.677 8.067 1.00 0.00 C ATOM 650 CG MET A 47 9.471 -7.821 9.225 1.00 0.00 C ATOM 651 SD MET A 47 11.143 -8.225 8.681 1.00 0.00 S ATOM 652 CE MET A 47 12.013 -6.715 9.099 1.00 0.00 C ATOM 0 H MET A 47 6.607 -6.164 6.635 1.00 0.00 H new ATOM 0 HA MET A 47 9.197 -5.652 7.988 1.00 0.00 H new ATOM 0 HB2 MET A 47 7.485 -7.852 8.429 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.709 -8.448 7.326 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.493 -6.892 9.794 1.00 0.00 H new ATOM 0 HG3 MET A 47 9.114 -8.599 9.900 1.00 0.00 H new ATOM 0 HE1 MET A 47 13.063 -6.811 8.822 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.570 -5.878 8.559 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.936 -6.536 10.171 1.00 0.00 H new ATOM 662 N CYS A 48 8.504 -5.762 5.027 1.00 0.00 N ATOM 663 CA CYS A 48 8.927 -5.804 3.645 1.00 0.00 C ATOM 664 C CYS A 48 8.557 -4.510 2.915 1.00 0.00 C ATOM 665 O CYS A 48 8.035 -3.570 3.518 1.00 0.00 O ATOM 666 CB CYS A 48 8.248 -6.988 2.960 1.00 0.00 C ATOM 667 SG CYS A 48 8.372 -8.561 3.869 1.00 0.00 S ATOM 0 H CYS A 48 7.679 -5.186 5.194 1.00 0.00 H new ATOM 0 HA CYS A 48 10.011 -5.914 3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.194 -6.751 2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.687 -7.119 1.971 1.00 0.00 H new ATOM 0 HG CYS A 48 9.268 -8.452 4.805 1.00 0.00 H new ATOM 672 N ASN A 49 8.811 -4.489 1.609 1.00 0.00 N ATOM 673 CA ASN A 49 8.491 -3.340 0.770 1.00 0.00 C ATOM 674 C ASN A 49 7.344 -3.672 -0.191 1.00 0.00 C ATOM 675 O ASN A 49 7.146 -2.978 -1.192 1.00 0.00 O ATOM 676 CB ASN A 49 9.726 -2.895 -0.020 1.00 0.00 C ATOM 677 CG ASN A 49 10.704 -2.106 0.830 1.00 0.00 C ATOM 678 OD1 ASN A 49 10.688 -0.876 0.832 1.00 0.00 O ATOM 679 ND2 ASN A 49 11.562 -2.810 1.561 1.00 0.00 N ATOM 0 H ASN A 49 9.242 -5.264 1.106 1.00 0.00 H new ATOM 0 HA ASN A 49 8.174 -2.523 1.419 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.229 -3.772 -0.427 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.412 -2.286 -0.867 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.241 -2.331 2.153 1.00 0.00 H new ATOM 0 HD22 ASN A 49 11.542 -3.829 1.530 1.00 0.00 H new ATOM 686 N LEU A 50 6.588 -4.737 0.114 1.00 0.00 N ATOM 687 CA LEU A 50 5.470 -5.144 -0.728 1.00 0.00 C ATOM 688 C LEU A 50 4.402 -4.057 -0.756 1.00 0.00 C ATOM 689 O LEU A 50 3.560 -3.975 0.140 1.00 0.00 O ATOM 690 CB LEU A 50 4.869 -6.467 -0.234 1.00 0.00 C ATOM 691 CG LEU A 50 3.656 -6.959 -1.030 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.089 -7.891 -2.151 1.00 0.00 C ATOM 693 CD2 LEU A 50 2.655 -7.647 -0.112 1.00 0.00 C ATOM 0 H LEU A 50 6.735 -5.325 0.935 1.00 0.00 H new ATOM 0 HA LEU A 50 5.844 -5.294 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.642 -7.235 -0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.578 -6.350 0.810 1.00 0.00 H new ATOM 0 HG LEU A 50 3.168 -6.094 -1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.212 -8.228 -2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.761 -7.361 -2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.605 -8.753 -1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.801 -7.989 -0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.131 -8.501 0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.316 -6.944 0.649 1.00 0.00 H new ATOM 705 N ALA A 51 4.451 -3.222 -1.790 1.00 0.00 N ATOM 706 CA ALA A 51 3.498 -2.136 -1.948 1.00 0.00 C ATOM 707 C ALA A 51 2.466 -2.488 -3.014 1.00 0.00 C ATOM 708 O ALA A 51 2.783 -2.504 -4.201 1.00 0.00 O ATOM 709 CB ALA A 51 4.214 -0.843 -2.316 1.00 0.00 C ATOM 0 H ALA A 51 5.147 -3.280 -2.534 1.00 0.00 H new ATOM 0 HA ALA A 51 2.985 -1.989 -0.998 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.483 -0.042 -2.430 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.920 -0.581 -1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.752 -0.979 -3.254 1.00 0.00 H new ATOM 715 N VAL A 52 1.239 -2.785 -2.587 1.00 0.00 N ATOM 716 CA VAL A 52 0.169 -3.142 -3.520 1.00 0.00 C ATOM 717 C VAL A 52 -1.187 -2.650 -3.024 1.00 0.00 C ATOM 718 O VAL A 52 -1.530 -2.844 -1.857 1.00 0.00 O ATOM 719 CB VAL A 52 0.094 -4.672 -3.745 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.296 -5.164 -4.538 1.00 0.00 C ATOM 721 CG2 VAL A 52 -0.016 -5.416 -2.419 1.00 0.00 C ATOM 0 H VAL A 52 0.961 -2.786 -1.606 1.00 0.00 H new ATOM 0 HA VAL A 52 0.408 -2.654 -4.465 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.805 -4.880 -4.325 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.220 -6.242 -4.683 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.319 -4.668 -5.508 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.211 -4.935 -3.992 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -0.067 -6.489 -2.607 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.857 -5.196 -1.805 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.917 -5.096 -1.896 1.00 0.00 H new ATOM 731 N HIS A 53 -1.973 -2.035 -3.911 1.00 0.00 N ATOM 732 CA HIS A 53 -3.301 -1.558 -3.525 1.00 0.00 C ATOM 733 C HIS A 53 -4.170 -2.739 -3.092 1.00 0.00 C ATOM 734 O HIS A 53 -4.121 -3.806 -3.706 1.00 0.00 O ATOM 735 CB HIS A 53 -3.996 -0.814 -4.677 1.00 0.00 C ATOM 736 CG HIS A 53 -3.208 0.324 -5.248 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.594 0.222 -6.470 1.00 0.00 N ATOM 738 CD2 HIS A 53 -2.985 1.562 -4.744 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.015 1.390 -6.686 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.223 2.235 -5.666 1.00 0.00 N ATOM 0 H HIS A 53 -1.719 -1.858 -4.883 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.173 -0.861 -2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.212 -1.526 -5.474 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.954 -0.434 -4.321 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.339 1.945 -3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.447 1.633 -7.572 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.881 3.193 -5.590 1.00 0.00 H new ATOM 748 N GLN A 54 -4.968 -2.547 -2.041 1.00 0.00 N ATOM 749 CA GLN A 54 -5.851 -3.609 -1.544 1.00 0.00 C ATOM 750 C GLN A 54 -6.883 -4.018 -2.603 1.00 0.00 C ATOM 751 O GLN A 54 -7.448 -5.110 -2.538 1.00 0.00 O ATOM 752 CB GLN A 54 -6.564 -3.163 -0.261 1.00 0.00 C ATOM 753 CG GLN A 54 -7.528 -2.000 -0.457 1.00 0.00 C ATOM 754 CD GLN A 54 -8.981 -2.421 -0.343 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.647 -2.668 -1.348 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.481 -2.506 0.886 1.00 0.00 N ATOM 0 H GLN A 54 -5.023 -1.673 -1.519 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.229 -4.476 -1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -7.113 -4.010 0.150 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.815 -2.879 0.478 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.318 -1.230 0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.359 -1.554 -1.437 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.893 -2.292 1.692 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.452 -2.785 1.023 1.00 0.00 H new ATOM 765 N GLU A 55 -7.098 -3.144 -3.589 1.00 0.00 N ATOM 766 CA GLU A 55 -8.029 -3.411 -4.679 1.00 0.00 C ATOM 767 C GLU A 55 -7.299 -4.117 -5.817 1.00 0.00 C ATOM 768 O GLU A 55 -7.895 -4.856 -6.600 1.00 0.00 O ATOM 769 CB GLU A 55 -8.644 -2.101 -5.177 1.00 0.00 C ATOM 770 CG GLU A 55 -9.950 -2.286 -5.929 1.00 0.00 C ATOM 771 CD GLU A 55 -10.697 -0.982 -6.134 1.00 0.00 C ATOM 772 OE1 GLU A 55 -11.205 -0.425 -5.137 1.00 0.00 O ATOM 773 OE2 GLU A 55 -10.774 -0.516 -7.290 1.00 0.00 O ATOM 0 H GLU A 55 -6.633 -2.238 -3.651 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.830 -4.056 -4.316 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.816 -1.444 -4.325 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.928 -1.598 -5.828 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.745 -2.739 -6.899 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -10.585 -2.981 -5.380 1.00 0.00 H new ATOM 780 N CYS A 56 -5.993 -3.869 -5.884 1.00 0.00 N ATOM 781 CA CYS A 56 -5.130 -4.447 -6.891 1.00 0.00 C ATOM 782 C CYS A 56 -4.803 -5.895 -6.546 1.00 0.00 C ATOM 783 O CYS A 56 -4.773 -6.762 -7.420 1.00 0.00 O ATOM 784 CB CYS A 56 -3.845 -3.625 -6.970 1.00 0.00 C ATOM 785 SG CYS A 56 -3.632 -2.713 -8.530 1.00 0.00 S ATOM 0 H CYS A 56 -5.507 -3.254 -5.231 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.639 -4.433 -7.855 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.831 -2.915 -6.143 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.993 -4.291 -6.833 1.00 0.00 H new ATOM 0 HG CYS A 56 -3.975 -1.471 -8.357 1.00 0.00 H new ATOM 790 N TYR A 57 -4.560 -6.147 -5.261 1.00 0.00 N ATOM 791 CA TYR A 57 -4.238 -7.487 -4.793 1.00 0.00 C ATOM 792 C TYR A 57 -5.505 -8.321 -4.575 1.00 0.00 C ATOM 793 O TYR A 57 -5.493 -9.539 -4.755 1.00 0.00 O ATOM 794 CB TYR A 57 -3.424 -7.421 -3.497 1.00 0.00 C ATOM 795 CG TYR A 57 -2.518 -8.616 -3.289 1.00 0.00 C ATOM 796 CD1 TYR A 57 -3.024 -9.821 -2.817 1.00 0.00 C ATOM 797 CD2 TYR A 57 -1.159 -8.539 -3.564 1.00 0.00 C ATOM 798 CE1 TYR A 57 -2.202 -10.914 -2.627 1.00 0.00 C ATOM 799 CE2 TYR A 57 -0.330 -9.628 -3.377 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.855 -10.813 -2.907 1.00 0.00 C ATOM 801 OH TYR A 57 -0.032 -11.900 -2.717 1.00 0.00 O ATOM 0 H TYR A 57 -4.581 -5.438 -4.528 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.640 -7.972 -5.564 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.820 -6.514 -3.503 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -4.108 -7.343 -2.652 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.078 -9.904 -2.595 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.743 -7.612 -3.930 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -2.612 -11.844 -2.261 1.00 0.00 H new ATOM 0 HE2 TYR A 57 0.724 -9.552 -3.598 1.00 0.00 H new ATOM 0 HH TYR A 57 0.886 -11.662 -2.962 1.00 0.00 H new ATOM 811 N GLY A 58 -6.593 -7.655 -4.179 1.00 0.00 N ATOM 812 CA GLY A 58 -7.850 -8.344 -3.933 1.00 0.00 C ATOM 813 C GLY A 58 -8.060 -8.653 -2.459 1.00 0.00 C ATOM 814 O GLY A 58 -8.629 -9.690 -2.112 1.00 0.00 O ATOM 0 H GLY A 58 -6.623 -6.647 -4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.675 -7.730 -4.294 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.870 -9.273 -4.503 1.00 0.00 H new ATOM 818 N VAL A 59 -7.600 -7.747 -1.592 1.00 0.00 N ATOM 819 CA VAL A 59 -7.738 -7.921 -0.149 1.00 0.00 C ATOM 820 C VAL A 59 -9.183 -7.681 0.287 1.00 0.00 C ATOM 821 O VAL A 59 -9.746 -6.618 0.023 1.00 0.00 O ATOM 822 CB VAL A 59 -6.805 -6.965 0.628 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.892 -7.229 2.124 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.366 -7.097 0.140 1.00 0.00 C ATOM 0 H VAL A 59 -7.129 -6.885 -1.868 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.454 -8.948 0.081 1.00 0.00 H new ATOM 0 HB VAL A 59 -7.134 -5.943 0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -6.228 -6.546 2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.917 -7.074 2.462 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.594 -8.257 2.330 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.727 -6.415 0.701 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -5.023 -8.121 0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.317 -6.850 -0.921 1.00 0.00 H new ATOM 834 N PRO A 60 -9.806 -8.673 0.957 1.00 0.00 N ATOM 835 CA PRO A 60 -11.196 -8.564 1.420 1.00 0.00 C ATOM 836 C PRO A 60 -11.382 -7.479 2.482 1.00 0.00 C ATOM 837 O PRO A 60 -12.295 -6.658 2.382 1.00 0.00 O ATOM 838 CB PRO A 60 -11.497 -9.952 2.001 1.00 0.00 C ATOM 839 CG PRO A 60 -10.165 -10.535 2.325 1.00 0.00 C ATOM 840 CD PRO A 60 -9.209 -9.977 1.308 1.00 0.00 C ATOM 0 HA PRO A 60 -11.867 -8.276 0.611 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -12.122 -9.880 2.891 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -12.034 -10.572 1.283 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.858 -10.268 3.336 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -10.194 -11.624 2.277 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -8.206 -9.862 1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -9.124 -10.627 0.437 1.00 0.00 H new ATOM 848 N TYR A 61 -10.512 -7.475 3.493 1.00 0.00 N ATOM 849 CA TYR A 61 -10.586 -6.486 4.564 1.00 0.00 C ATOM 850 C TYR A 61 -9.188 -6.061 5.009 1.00 0.00 C ATOM 851 O TYR A 61 -8.227 -6.821 4.873 1.00 0.00 O ATOM 852 CB TYR A 61 -11.372 -7.044 5.754 1.00 0.00 C ATOM 853 CG TYR A 61 -11.589 -6.037 6.865 1.00 0.00 C ATOM 854 CD1 TYR A 61 -12.283 -4.856 6.631 1.00 0.00 C ATOM 855 CD2 TYR A 61 -11.092 -6.264 8.143 1.00 0.00 C ATOM 856 CE1 TYR A 61 -12.476 -3.930 7.638 1.00 0.00 C ATOM 857 CE2 TYR A 61 -11.283 -5.343 9.156 1.00 0.00 C ATOM 858 CZ TYR A 61 -11.975 -4.178 8.898 1.00 0.00 C ATOM 859 OH TYR A 61 -12.163 -3.256 9.903 1.00 0.00 O ATOM 0 H TYR A 61 -9.750 -8.146 3.591 1.00 0.00 H new ATOM 0 HA TYR A 61 -11.106 -5.609 4.180 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -12.341 -7.400 5.404 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -10.842 -7.907 6.156 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -12.678 -4.659 5.645 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -10.548 -7.174 8.348 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -13.017 -3.016 7.439 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -10.892 -5.535 10.144 1.00 0.00 H new ATOM 0 HH TYR A 61 -11.749 -3.583 10.729 1.00 0.00 H new ATOM 869 N ILE A 62 -9.086 -4.843 5.541 1.00 0.00 N ATOM 870 CA ILE A 62 -7.812 -4.309 6.009 1.00 0.00 C ATOM 871 C ILE A 62 -7.619 -4.582 7.501 1.00 0.00 C ATOM 872 O ILE A 62 -8.302 -3.988 8.337 1.00 0.00 O ATOM 873 CB ILE A 62 -7.712 -2.787 5.759 1.00 0.00 C ATOM 874 CG1 ILE A 62 -8.049 -2.459 4.300 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.321 -2.279 6.115 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.200 -0.977 4.028 1.00 0.00 C ATOM 0 H ILE A 62 -9.875 -4.207 5.658 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.029 -4.814 5.443 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.436 -2.284 6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.265 -2.859 3.657 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.975 -2.965 4.028 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.268 -1.206 5.933 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.119 -2.479 7.167 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.579 -2.788 5.500 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.438 -0.823 2.976 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.003 -0.574 4.645 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.267 -0.466 4.268 1.00 0.00 H new ATOM 888 N PRO A 63 -6.682 -5.488 7.854 1.00 0.00 N ATOM 889 CA PRO A 63 -6.398 -5.835 9.254 1.00 0.00 C ATOM 890 C PRO A 63 -6.061 -4.607 10.101 1.00 0.00 C ATOM 891 O PRO A 63 -5.532 -3.618 9.591 1.00 0.00 O ATOM 892 CB PRO A 63 -5.181 -6.761 9.155 1.00 0.00 C ATOM 893 CG PRO A 63 -5.247 -7.329 7.781 1.00 0.00 C ATOM 894 CD PRO A 63 -5.828 -6.245 6.917 1.00 0.00 C ATOM 0 HA PRO A 63 -7.260 -6.291 9.740 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.252 -6.212 9.312 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -5.219 -7.546 9.910 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -4.257 -7.620 7.430 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -5.869 -8.224 7.757 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -5.051 -5.616 6.483 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.405 -6.656 6.089 1.00 0.00 H new ATOM 902 N GLU A 64 -6.363 -4.684 11.398 1.00 0.00 N ATOM 903 CA GLU A 64 -6.093 -3.583 12.322 1.00 0.00 C ATOM 904 C GLU A 64 -4.801 -3.826 13.107 1.00 0.00 C ATOM 905 O GLU A 64 -4.659 -3.372 14.246 1.00 0.00 O ATOM 906 CB GLU A 64 -7.270 -3.411 13.288 1.00 0.00 C ATOM 907 CG GLU A 64 -8.369 -2.505 12.758 1.00 0.00 C ATOM 908 CD GLU A 64 -8.328 -1.122 13.377 1.00 0.00 C ATOM 909 OE1 GLU A 64 -8.883 -0.949 14.483 1.00 0.00 O ATOM 910 OE2 GLU A 64 -7.736 -0.213 12.759 1.00 0.00 O ATOM 0 H GLU A 64 -6.796 -5.499 11.832 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.969 -2.671 11.738 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -7.694 -4.391 13.508 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -6.899 -3.005 14.229 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -8.274 -2.418 11.676 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -9.339 -2.960 12.957 1.00 0.00 H new ATOM 917 N GLY A 65 -3.857 -4.542 12.491 1.00 0.00 N ATOM 918 CA GLY A 65 -2.594 -4.828 13.145 1.00 0.00 C ATOM 919 C GLY A 65 -1.418 -4.760 12.189 1.00 0.00 C ATOM 920 O GLY A 65 -1.316 -3.829 11.387 1.00 0.00 O ATOM 0 H GLY A 65 -3.948 -4.927 11.551 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.440 -4.118 13.957 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.637 -5.821 13.593 1.00 0.00 H new ATOM 924 N GLN A 66 -0.532 -5.751 12.273 1.00 0.00 N ATOM 925 CA GLN A 66 0.644 -5.809 11.409 1.00 0.00 C ATOM 926 C GLN A 66 0.326 -6.537 10.107 1.00 0.00 C ATOM 927 O GLN A 66 -0.441 -7.502 10.094 1.00 0.00 O ATOM 928 CB GLN A 66 1.799 -6.514 12.126 1.00 0.00 C ATOM 929 CG GLN A 66 2.563 -5.616 13.086 1.00 0.00 C ATOM 930 CD GLN A 66 1.938 -5.566 14.466 1.00 0.00 C ATOM 931 OE1 GLN A 66 2.307 -6.332 15.355 1.00 0.00 O ATOM 932 NE2 GLN A 66 0.984 -4.660 14.651 1.00 0.00 N ATOM 0 H GLN A 66 -0.607 -6.526 12.932 1.00 0.00 H new ATOM 0 HA GLN A 66 0.940 -4.786 11.174 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.405 -7.368 12.677 1.00 0.00 H new ATOM 0 HB3 GLN A 66 2.491 -6.907 11.381 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.590 -5.972 13.170 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.608 -4.607 12.675 1.00 0.00 H new ATOM 0 HE21 GLN A 66 0.709 -4.045 13.885 1.00 0.00 H new ATOM 0 HE22 GLN A 66 0.526 -4.580 15.559 1.00 0.00 H new ATOM 941 N TRP A 67 0.925 -6.074 9.013 1.00 0.00 N ATOM 942 CA TRP A 67 0.709 -6.689 7.708 1.00 0.00 C ATOM 943 C TRP A 67 1.956 -7.438 7.248 1.00 0.00 C ATOM 944 O TRP A 67 2.968 -6.825 6.907 1.00 0.00 O ATOM 945 CB TRP A 67 0.317 -5.634 6.667 1.00 0.00 C ATOM 946 CG TRP A 67 -0.247 -6.227 5.409 1.00 0.00 C ATOM 947 CD1 TRP A 67 -1.163 -7.237 5.320 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.071 -5.855 4.063 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.433 -7.514 4.003 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.691 -6.677 3.211 1.00 0.00 C ATOM 951 CE3 TRP A 67 0.921 -4.904 3.495 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.623 -6.578 1.823 1.00 0.00 C ATOM 953 CZ3 TRP A 67 0.988 -4.807 2.119 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.219 -5.638 1.296 1.00 0.00 C ATOM 0 H TRP A 67 1.562 -5.277 9.005 1.00 0.00 H new ATOM 0 HA TRP A 67 -0.109 -7.402 7.807 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.418 -4.957 7.103 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.193 -5.035 6.418 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.609 -7.743 6.163 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -2.081 -8.227 3.668 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.516 -4.255 4.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.214 -7.220 1.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.645 -4.077 1.670 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.292 -5.535 0.223 1.00 0.00 H new ATOM 965 N LEU A 68 1.867 -8.769 7.234 1.00 0.00 N ATOM 966 CA LEU A 68 2.977 -9.615 6.802 1.00 0.00 C ATOM 967 C LEU A 68 2.582 -10.393 5.552 1.00 0.00 C ATOM 968 O LEU A 68 1.785 -11.329 5.627 1.00 0.00 O ATOM 969 CB LEU A 68 3.390 -10.613 7.899 1.00 0.00 C ATOM 970 CG LEU A 68 4.156 -10.036 9.101 1.00 0.00 C ATOM 971 CD1 LEU A 68 5.617 -9.806 8.744 1.00 0.00 C ATOM 972 CD2 LEU A 68 3.517 -8.746 9.596 1.00 0.00 C ATOM 0 H LEU A 68 1.034 -9.284 7.518 1.00 0.00 H new ATOM 0 HA LEU A 68 3.823 -8.962 6.590 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.490 -11.102 8.271 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.007 -11.387 7.441 1.00 0.00 H new ATOM 0 HG LEU A 68 4.106 -10.765 9.910 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.143 -9.397 9.607 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.074 -10.752 8.455 1.00 0.00 H new ATOM 0 HD13 LEU A 68 5.682 -9.103 7.913 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.082 -8.363 10.446 1.00 0.00 H new ATOM 0 HD22 LEU A 68 3.522 -8.007 8.795 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.490 -8.943 9.902 1.00 0.00 H new ATOM 984 N CYS A 69 3.138 -10.004 4.407 1.00 0.00 N ATOM 985 CA CYS A 69 2.843 -10.674 3.145 1.00 0.00 C ATOM 986 C CYS A 69 3.187 -12.164 3.233 1.00 0.00 C ATOM 987 O CYS A 69 3.951 -12.586 4.103 1.00 0.00 O ATOM 988 CB CYS A 69 3.605 -10.008 1.990 1.00 0.00 C ATOM 989 SG CYS A 69 5.420 -10.128 2.102 1.00 0.00 S ATOM 0 H CYS A 69 3.795 -9.228 4.328 1.00 0.00 H new ATOM 0 HA CYS A 69 1.775 -10.582 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.282 -10.460 1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.326 -8.955 1.949 1.00 0.00 H new ATOM 0 HG CYS A 69 5.767 -10.316 3.341 1.00 0.00 H new ATOM 994 N ARG A 70 2.598 -12.956 2.340 1.00 0.00 N ATOM 995 CA ARG A 70 2.810 -14.406 2.316 1.00 0.00 C ATOM 996 C ARG A 70 4.289 -14.806 2.382 1.00 0.00 C ATOM 997 O ARG A 70 4.607 -15.903 2.837 1.00 0.00 O ATOM 998 CB ARG A 70 2.182 -15.005 1.057 1.00 0.00 C ATOM 999 CG ARG A 70 1.353 -16.251 1.323 1.00 0.00 C ATOM 1000 CD ARG A 70 -0.132 -15.970 1.166 1.00 0.00 C ATOM 1001 NE ARG A 70 -0.827 -15.938 2.454 1.00 0.00 N ATOM 1002 CZ ARG A 70 -2.151 -16.058 2.595 1.00 0.00 C ATOM 1003 NH1 ARG A 70 -2.932 -16.229 1.530 1.00 0.00 N ATOM 1004 NH2 ARG A 70 -2.696 -16.006 3.805 1.00 0.00 N ATOM 0 H ARG A 70 1.964 -12.616 1.616 1.00 0.00 H new ATOM 0 HA ARG A 70 2.330 -14.801 3.212 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.551 -14.253 0.583 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.973 -15.250 0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.650 -17.042 0.635 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.552 -16.614 2.331 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -0.268 -15.015 0.658 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -0.580 -16.735 0.532 1.00 0.00 H new ATOM 0 HE ARG A 70 -0.266 -15.816 3.297 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -2.521 -16.269 0.597 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.941 -16.320 1.647 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -2.105 -15.875 4.626 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.706 -16.097 3.914 1.00 0.00 H new ATOM 1018 N HIS A 71 5.191 -13.934 1.929 1.00 0.00 N ATOM 1019 CA HIS A 71 6.614 -14.248 1.942 1.00 0.00 C ATOM 1020 C HIS A 71 7.181 -14.191 3.354 1.00 0.00 C ATOM 1021 O HIS A 71 7.915 -15.087 3.773 1.00 0.00 O ATOM 1022 CB HIS A 71 7.377 -13.279 1.035 1.00 0.00 C ATOM 1023 CG HIS A 71 8.745 -13.760 0.661 1.00 0.00 C ATOM 1024 ND1 HIS A 71 8.963 -14.838 -0.170 1.00 0.00 N ATOM 1025 CD2 HIS A 71 9.970 -13.302 1.011 1.00 0.00 C ATOM 1026 CE1 HIS A 71 10.263 -15.023 -0.315 1.00 0.00 C ATOM 1027 NE2 HIS A 71 10.896 -14.104 0.391 1.00 0.00 N ATOM 0 H HIS A 71 4.961 -13.014 1.553 1.00 0.00 H new ATOM 0 HA HIS A 71 6.735 -15.265 1.568 1.00 0.00 H new ATOM 0 HB2 HIS A 71 6.798 -13.113 0.126 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.464 -12.316 1.538 1.00 0.00 H new ATOM 0 HD2 HIS A 71 10.180 -12.462 1.657 1.00 0.00 H new ATOM 0 HE1 HIS A 71 10.729 -15.795 -0.910 1.00 0.00 H new ATOM 0 HE2 HIS A 71 11.909 -14.006 0.464 1.00 0.00 H new ATOM 1036 N CYS A 72 6.846 -13.130 4.077 1.00 0.00 N ATOM 1037 CA CYS A 72 7.336 -12.953 5.434 1.00 0.00 C ATOM 1038 C CYS A 72 6.512 -13.738 6.446 1.00 0.00 C ATOM 1039 O CYS A 72 7.071 -14.420 7.305 1.00 0.00 O ATOM 1040 CB CYS A 72 7.367 -11.481 5.789 1.00 0.00 C ATOM 1041 SG CYS A 72 5.763 -10.640 5.686 1.00 0.00 S ATOM 0 H CYS A 72 6.238 -12.381 3.745 1.00 0.00 H new ATOM 0 HA CYS A 72 8.351 -13.349 5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 72 7.753 -11.374 6.803 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.069 -10.976 5.126 1.00 0.00 H new ATOM 0 HG CYS A 72 4.924 -11.385 5.030 1.00 0.00 H new