USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 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 85 THR OG1 : rot -150:sc= -1.94 USER MOD Set 1.2: A 88 GLN : amide:sc= 0 K(o=-1.9,f=-3.4!) USER MOD Set 2.1: A 65 TYR OH : rot 180:sc= -2.41! USER MOD Set 2.2: A 69 LYS NZ :NH3+ 155:sc= -0.4! (180deg=0.133) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 80:sc= 0.014 USER MOD Single : A 61 GLN : amide:sc= -0.297 X(o=-0.3,f=-0.3) USER MOD Single : A 66 SER OG : rot 180:sc= -0.158 USER MOD Single : A 70 ASN : amide:sc= -0.177 K(o=-0.18,f=-2.4!) USER MOD Single : A 74 SER OG : rot 180:sc= -0.136 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -0.923 K(o=-0.92,f=-1.5) USER MOD Single : A 90 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.191) USER MOD Single : A 92 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N VAL A 54 -33.795 1.336 0.583 1.00 0.00 N ATOM 214 CA VAL A 54 -33.218 2.434 -0.184 1.00 0.00 C ATOM 215 C VAL A 54 -31.869 2.037 -0.779 1.00 0.00 C ATOM 216 O VAL A 54 -31.027 1.441 -0.107 1.00 0.00 O ATOM 217 CB VAL A 54 -33.044 3.662 0.711 1.00 0.00 C ATOM 218 CG1 VAL A 54 -32.376 4.785 -0.085 1.00 0.00 C ATOM 219 CG2 VAL A 54 -34.414 4.132 1.201 1.00 0.00 C ATOM 0 HA VAL A 54 -33.899 2.672 -1.001 1.00 0.00 H new ATOM 0 HB VAL A 54 -32.420 3.402 1.566 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -32.252 5.660 0.553 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -31.400 4.451 -0.436 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -33.000 5.045 -0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -34.292 5.007 1.839 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -35.037 4.391 0.345 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -34.891 3.333 1.769 1.00 0.00 H new ATOM 229 N VAL A 55 -31.679 2.376 -2.051 1.00 0.00 N ATOM 230 CA VAL A 55 -30.437 2.063 -2.754 1.00 0.00 C ATOM 231 C VAL A 55 -29.241 2.745 -2.093 1.00 0.00 C ATOM 232 O VAL A 55 -28.161 2.163 -1.996 1.00 0.00 O ATOM 233 CB VAL A 55 -30.541 2.513 -4.213 1.00 0.00 C ATOM 234 CG1 VAL A 55 -29.169 2.401 -4.879 1.00 0.00 C ATOM 235 CG2 VAL A 55 -31.539 1.621 -4.954 1.00 0.00 C ATOM 0 H VAL A 55 -32.370 2.868 -2.617 1.00 0.00 H new ATOM 0 HA VAL A 55 -30.285 0.985 -2.709 1.00 0.00 H new ATOM 0 HB VAL A 55 -30.882 3.548 -4.250 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -29.242 2.721 -5.918 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -28.456 3.036 -4.353 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -28.830 1.366 -4.841 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -31.612 1.942 -5.993 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -31.199 0.586 -4.917 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -32.518 1.698 -4.480 1.00 0.00 H new ATOM 245 N LYS A 56 -29.432 3.986 -1.658 1.00 0.00 N ATOM 246 CA LYS A 56 -28.350 4.740 -1.028 1.00 0.00 C ATOM 247 C LYS A 56 -27.830 3.995 0.201 1.00 0.00 C ATOM 248 O LYS A 56 -26.628 3.968 0.453 1.00 0.00 O ATOM 249 CB LYS A 56 -28.859 6.131 -0.612 1.00 0.00 C ATOM 250 CG LYS A 56 -27.716 7.011 -0.067 1.00 0.00 C ATOM 251 CD LYS A 56 -26.823 7.507 -1.214 1.00 0.00 C ATOM 252 CE LYS A 56 -25.854 8.563 -0.681 1.00 0.00 C ATOM 253 NZ LYS A 56 -25.041 9.102 -1.808 1.00 0.00 N ATOM 0 H LYS A 56 -30.317 4.489 -1.728 1.00 0.00 H new ATOM 0 HA LYS A 56 -27.536 4.850 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -29.321 6.622 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -29.632 6.024 0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -28.131 7.862 0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -27.119 6.442 0.646 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -26.269 6.673 -1.645 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -27.436 7.929 -2.011 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -26.407 9.369 -0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -25.202 8.126 0.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -24.381 9.821 -1.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -24.504 8.329 -2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -25.670 9.533 -2.515 1.00 0.00 H new ATOM 267 N VAL A 57 -28.742 3.396 0.960 1.00 0.00 N ATOM 268 CA VAL A 57 -28.365 2.655 2.163 1.00 0.00 C ATOM 269 C VAL A 57 -27.431 1.493 1.825 1.00 0.00 C ATOM 270 O VAL A 57 -26.460 1.237 2.536 1.00 0.00 O ATOM 271 CB VAL A 57 -29.619 2.117 2.855 1.00 0.00 C ATOM 272 CG1 VAL A 57 -29.215 1.155 3.972 1.00 0.00 C ATOM 273 CG2 VAL A 57 -30.412 3.282 3.450 1.00 0.00 C ATOM 0 H VAL A 57 -29.743 3.408 0.766 1.00 0.00 H new ATOM 0 HA VAL A 57 -27.839 3.338 2.830 1.00 0.00 H new ATOM 0 HB VAL A 57 -30.236 1.589 2.127 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -30.109 0.773 4.464 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -28.650 0.324 3.550 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -28.597 1.681 4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -31.306 2.900 3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -29.794 3.809 4.177 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -30.702 3.968 2.655 1.00 0.00 H new ATOM 283 N VAL A 58 -27.740 0.788 0.742 1.00 0.00 N ATOM 284 CA VAL A 58 -26.932 -0.355 0.318 1.00 0.00 C ATOM 285 C VAL A 58 -25.461 0.032 0.164 1.00 0.00 C ATOM 286 O VAL A 58 -24.584 -0.832 0.148 1.00 0.00 O ATOM 287 CB VAL A 58 -27.457 -0.904 -1.011 1.00 0.00 C ATOM 288 CG1 VAL A 58 -26.474 -1.938 -1.562 1.00 0.00 C ATOM 289 CG2 VAL A 58 -28.818 -1.567 -0.786 1.00 0.00 C ATOM 0 H VAL A 58 -28.541 0.985 0.142 1.00 0.00 H new ATOM 0 HA VAL A 58 -27.008 -1.122 1.089 1.00 0.00 H new ATOM 0 HB VAL A 58 -27.562 -0.086 -1.724 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -26.849 -2.328 -2.508 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -25.504 -1.468 -1.722 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -26.368 -2.756 -0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -29.193 -1.958 -1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -28.711 -2.384 -0.072 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -29.520 -0.832 -0.394 1.00 0.00 H new ATOM 299 N GLU A 59 -25.196 1.327 0.032 1.00 0.00 N ATOM 300 CA GLU A 59 -23.826 1.803 -0.144 1.00 0.00 C ATOM 301 C GLU A 59 -22.898 1.168 0.889 1.00 0.00 C ATOM 302 O GLU A 59 -21.681 1.129 0.699 1.00 0.00 O ATOM 303 CB GLU A 59 -23.781 3.328 0.000 1.00 0.00 C ATOM 304 CG GLU A 59 -24.034 3.724 1.459 1.00 0.00 C ATOM 305 CD GLU A 59 -24.257 5.229 1.559 1.00 0.00 C ATOM 306 OE1 GLU A 59 -24.222 5.883 0.529 1.00 0.00 O ATOM 307 OE2 GLU A 59 -24.457 5.707 2.663 1.00 0.00 O ATOM 0 H GLU A 59 -25.904 2.061 0.043 1.00 0.00 H new ATOM 0 HA GLU A 59 -23.490 1.519 -1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -22.811 3.704 -0.324 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -24.532 3.785 -0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -24.905 3.193 1.843 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -23.185 3.432 2.076 1.00 0.00 H new ATOM 314 N SER A 60 -23.473 0.670 1.978 1.00 0.00 N ATOM 315 CA SER A 60 -22.678 0.039 3.024 1.00 0.00 C ATOM 316 C SER A 60 -21.942 -1.177 2.470 1.00 0.00 C ATOM 317 O SER A 60 -20.782 -1.420 2.802 1.00 0.00 O ATOM 318 CB SER A 60 -23.582 -0.392 4.179 1.00 0.00 C ATOM 319 OG SER A 60 -24.137 0.762 4.797 1.00 0.00 O ATOM 0 H SER A 60 -24.477 0.690 2.158 1.00 0.00 H new ATOM 0 HA SER A 60 -21.947 0.761 3.388 1.00 0.00 H new ATOM 0 HB2 SER A 60 -24.378 -1.040 3.811 1.00 0.00 H new ATOM 0 HB3 SER A 60 -23.012 -0.969 4.906 1.00 0.00 H new ATOM 0 HG SER A 60 -24.897 1.083 4.268 1.00 0.00 H new ATOM 325 N GLN A 61 -22.627 -1.936 1.620 1.00 0.00 N ATOM 326 CA GLN A 61 -22.037 -3.125 1.014 1.00 0.00 C ATOM 327 C GLN A 61 -20.898 -2.732 0.076 1.00 0.00 C ATOM 328 O GLN A 61 -19.965 -3.505 -0.142 1.00 0.00 O ATOM 329 CB GLN A 61 -23.104 -3.897 0.228 1.00 0.00 C ATOM 330 CG GLN A 61 -24.141 -4.494 1.187 1.00 0.00 C ATOM 331 CD GLN A 61 -23.489 -5.522 2.107 1.00 0.00 C ATOM 332 OE1 GLN A 61 -23.455 -5.337 3.324 1.00 0.00 O ATOM 333 NE2 GLN A 61 -22.970 -6.606 1.596 1.00 0.00 N ATOM 0 H GLN A 61 -23.589 -1.750 1.336 1.00 0.00 H new ATOM 0 HA GLN A 61 -21.642 -3.759 1.807 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -23.595 -3.232 -0.482 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -22.635 -4.692 -0.352 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -24.594 -3.701 1.782 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -24.943 -4.964 0.618 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -22.998 -6.759 0.588 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -22.536 -7.300 2.205 1.00 0.00 H new ATOM 342 N ALA A 62 -20.990 -1.531 -0.480 1.00 0.00 N ATOM 343 CA ALA A 62 -19.972 -1.039 -1.403 1.00 0.00 C ATOM 344 C ALA A 62 -18.605 -0.977 -0.726 1.00 0.00 C ATOM 345 O ALA A 62 -17.584 -1.277 -1.344 1.00 0.00 O ATOM 346 CB ALA A 62 -20.354 0.354 -1.909 1.00 0.00 C ATOM 0 H ALA A 62 -21.756 -0.880 -0.309 1.00 0.00 H new ATOM 0 HA ALA A 62 -19.914 -1.731 -2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -19.589 0.714 -2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -21.312 0.303 -2.426 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -20.433 1.039 -1.065 1.00 0.00 H new ATOM 352 N GLU A 63 -18.587 -0.580 0.542 1.00 0.00 N ATOM 353 CA GLU A 63 -17.331 -0.479 1.278 1.00 0.00 C ATOM 354 C GLU A 63 -16.638 -1.837 1.339 1.00 0.00 C ATOM 355 O GLU A 63 -15.426 -1.932 1.145 1.00 0.00 O ATOM 356 CB GLU A 63 -17.603 0.027 2.698 1.00 0.00 C ATOM 357 CG GLU A 63 -16.280 0.188 3.456 1.00 0.00 C ATOM 358 CD GLU A 63 -16.542 0.756 4.847 1.00 0.00 C ATOM 359 OE1 GLU A 63 -17.697 0.997 5.158 1.00 0.00 O ATOM 360 OE2 GLU A 63 -15.585 0.940 5.579 1.00 0.00 O ATOM 0 H GLU A 63 -19.417 -0.325 1.077 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.678 0.224 0.761 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -18.129 0.981 2.659 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -18.251 -0.673 3.225 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -15.778 -0.776 3.536 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.613 0.850 2.904 1.00 0.00 H new ATOM 367 N LEU A 64 -17.412 -2.884 1.602 1.00 0.00 N ATOM 368 CA LEU A 64 -16.857 -4.231 1.675 1.00 0.00 C ATOM 369 C LEU A 64 -16.274 -4.640 0.327 1.00 0.00 C ATOM 370 O LEU A 64 -15.224 -5.278 0.261 1.00 0.00 O ATOM 371 CB LEU A 64 -17.942 -5.228 2.090 1.00 0.00 C ATOM 372 CG LEU A 64 -18.262 -5.055 3.579 1.00 0.00 C ATOM 373 CD1 LEU A 64 -18.851 -3.665 3.827 1.00 0.00 C ATOM 374 CD2 LEU A 64 -19.277 -6.118 4.006 1.00 0.00 C ATOM 0 H LEU A 64 -18.417 -2.828 1.767 1.00 0.00 H new ATOM 0 HA LEU A 64 -16.062 -4.235 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -18.841 -5.070 1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -17.606 -6.247 1.896 1.00 0.00 H new ATOM 0 HG LEU A 64 -17.345 -5.165 4.158 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -19.076 -3.549 4.887 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -18.131 -2.905 3.524 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -19.767 -3.549 3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -19.507 -5.997 5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -20.190 -6.005 3.422 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -18.858 -7.110 3.836 1.00 0.00 H new ATOM 386 N TYR A 65 -16.966 -4.265 -0.743 1.00 0.00 N ATOM 387 CA TYR A 65 -16.515 -4.593 -2.091 1.00 0.00 C ATOM 388 C TYR A 65 -15.134 -4.000 -2.354 1.00 0.00 C ATOM 389 O TYR A 65 -14.234 -4.689 -2.835 1.00 0.00 O ATOM 390 CB TYR A 65 -17.513 -4.049 -3.115 1.00 0.00 C ATOM 391 CG TYR A 65 -16.997 -4.295 -4.512 1.00 0.00 C ATOM 392 CD1 TYR A 65 -17.117 -5.564 -5.088 1.00 0.00 C ATOM 393 CD2 TYR A 65 -16.403 -3.251 -5.232 1.00 0.00 C ATOM 394 CE1 TYR A 65 -16.642 -5.790 -6.386 1.00 0.00 C ATOM 395 CE2 TYR A 65 -15.927 -3.478 -6.529 1.00 0.00 C ATOM 396 CZ TYR A 65 -16.047 -4.749 -7.106 1.00 0.00 C ATOM 397 OH TYR A 65 -15.580 -4.970 -8.386 1.00 0.00 O ATOM 0 H TYR A 65 -17.837 -3.736 -0.704 1.00 0.00 H new ATOM 0 HA TYR A 65 -16.452 -5.677 -2.183 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -18.481 -4.532 -2.985 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -17.665 -2.981 -2.956 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -17.575 -6.369 -4.532 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -16.312 -2.271 -4.787 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -16.735 -6.769 -6.832 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -15.468 -2.674 -7.084 1.00 0.00 H new ATOM 0 HH TYR A 65 -15.197 -4.141 -8.742 1.00 0.00 H new ATOM 407 N SER A 66 -14.974 -2.720 -2.035 1.00 0.00 N ATOM 408 CA SER A 66 -13.698 -2.043 -2.236 1.00 0.00 C ATOM 409 C SER A 66 -12.608 -2.704 -1.401 1.00 0.00 C ATOM 410 O SER A 66 -11.486 -2.906 -1.865 1.00 0.00 O ATOM 411 CB SER A 66 -13.821 -0.570 -1.846 1.00 0.00 C ATOM 412 OG SER A 66 -12.569 0.074 -2.045 1.00 0.00 O ATOM 0 H SER A 66 -15.708 -2.133 -1.638 1.00 0.00 H new ATOM 0 HA SER A 66 -13.429 -2.116 -3.290 1.00 0.00 H new ATOM 0 HB2 SER A 66 -14.592 -0.086 -2.446 1.00 0.00 H new ATOM 0 HB3 SER A 66 -14.127 -0.482 -0.803 1.00 0.00 H new ATOM 0 HG SER A 66 -12.644 1.019 -1.797 1.00 0.00 H new ATOM 418 N LEU A 67 -12.951 -3.034 -0.161 1.00 0.00 N ATOM 419 CA LEU A 67 -12.005 -3.666 0.749 1.00 0.00 C ATOM 420 C LEU A 67 -11.538 -5.006 0.184 1.00 0.00 C ATOM 421 O LEU A 67 -10.351 -5.329 0.226 1.00 0.00 O ATOM 422 CB LEU A 67 -12.676 -3.874 2.113 1.00 0.00 C ATOM 423 CG LEU A 67 -11.703 -4.534 3.097 1.00 0.00 C ATOM 424 CD1 LEU A 67 -10.479 -3.638 3.295 1.00 0.00 C ATOM 425 CD2 LEU A 67 -12.410 -4.726 4.441 1.00 0.00 C ATOM 0 H LEU A 67 -13.877 -2.874 0.236 1.00 0.00 H new ATOM 0 HA LEU A 67 -11.135 -3.021 0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -13.009 -2.915 2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -13.563 -4.497 1.997 1.00 0.00 H new ATOM 0 HG LEU A 67 -11.382 -5.498 2.701 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -9.791 -4.112 3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -9.978 -3.489 2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -10.795 -2.674 3.693 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -11.726 -5.195 5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -12.724 -3.757 4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -13.284 -5.363 4.305 1.00 0.00 H new ATOM 437 N GLU A 68 -12.480 -5.783 -0.342 1.00 0.00 N ATOM 438 CA GLU A 68 -12.151 -7.087 -0.910 1.00 0.00 C ATOM 439 C GLU A 68 -11.184 -6.934 -2.081 1.00 0.00 C ATOM 440 O GLU A 68 -10.236 -7.707 -2.220 1.00 0.00 O ATOM 441 CB GLU A 68 -13.430 -7.785 -1.383 1.00 0.00 C ATOM 442 CG GLU A 68 -13.093 -9.177 -1.924 1.00 0.00 C ATOM 443 CD GLU A 68 -14.371 -9.902 -2.330 1.00 0.00 C ATOM 444 OE1 GLU A 68 -15.433 -9.319 -2.181 1.00 0.00 O ATOM 445 OE2 GLU A 68 -14.272 -11.029 -2.785 1.00 0.00 O ATOM 0 H GLU A 68 -13.469 -5.536 -0.387 1.00 0.00 H new ATOM 0 HA GLU A 68 -11.672 -7.691 -0.139 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.137 -7.867 -0.557 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -13.914 -7.191 -2.158 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -12.426 -9.091 -2.782 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -12.564 -9.753 -1.165 1.00 0.00 H new ATOM 452 N LYS A 69 -11.435 -5.939 -2.924 1.00 0.00 N ATOM 453 CA LYS A 69 -10.583 -5.702 -4.086 1.00 0.00 C ATOM 454 C LYS A 69 -9.377 -4.841 -3.711 1.00 0.00 C ATOM 455 O LYS A 69 -8.484 -4.624 -4.528 1.00 0.00 O ATOM 456 CB LYS A 69 -11.388 -5.016 -5.193 1.00 0.00 C ATOM 457 CG LYS A 69 -12.528 -5.929 -5.660 1.00 0.00 C ATOM 458 CD LYS A 69 -12.014 -6.936 -6.698 1.00 0.00 C ATOM 459 CE LYS A 69 -13.189 -7.755 -7.236 1.00 0.00 C ATOM 460 NZ LYS A 69 -14.124 -6.858 -7.970 1.00 0.00 N ATOM 0 H LYS A 69 -12.214 -5.288 -2.827 1.00 0.00 H new ATOM 0 HA LYS A 69 -10.220 -6.664 -4.447 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -11.794 -4.073 -4.827 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -10.736 -4.777 -6.033 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -12.950 -6.460 -4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -13.330 -5.329 -6.091 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -11.517 -6.412 -7.515 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -11.273 -7.596 -6.246 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -12.826 -8.540 -7.899 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -13.710 -8.247 -6.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -14.660 -7.412 -8.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -14.784 -6.419 -7.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -13.582 -6.116 -8.458 1.00 0.00 H new ATOM 474 N ASN A 70 -9.353 -4.362 -2.471 1.00 0.00 N ATOM 475 CA ASN A 70 -8.241 -3.537 -2.006 1.00 0.00 C ATOM 476 C ASN A 70 -8.024 -2.336 -2.924 1.00 0.00 C ATOM 477 O ASN A 70 -6.903 -2.069 -3.356 1.00 0.00 O ATOM 478 CB ASN A 70 -6.961 -4.372 -1.953 1.00 0.00 C ATOM 479 CG ASN A 70 -5.909 -3.664 -1.107 1.00 0.00 C ATOM 480 OD1 ASN A 70 -6.242 -3.020 -0.112 1.00 0.00 O ATOM 481 ND2 ASN A 70 -4.651 -3.745 -1.445 1.00 0.00 N ATOM 0 H ASN A 70 -10.081 -4.528 -1.776 1.00 0.00 H new ATOM 0 HA ASN A 70 -8.486 -3.171 -1.009 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -7.176 -5.355 -1.533 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -6.580 -4.533 -2.962 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -3.941 -3.274 -0.884 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -4.378 -4.279 -2.270 1.00 0.00 H new ATOM 488 N GLU A 71 -9.100 -1.616 -3.218 1.00 0.00 N ATOM 489 CA GLU A 71 -9.012 -0.445 -4.086 1.00 0.00 C ATOM 490 C GLU A 71 -8.589 0.787 -3.291 1.00 0.00 C ATOM 491 O GLU A 71 -8.462 1.878 -3.846 1.00 0.00 O ATOM 492 CB GLU A 71 -10.361 -0.187 -4.759 1.00 0.00 C ATOM 493 CG GLU A 71 -10.631 -1.282 -5.792 1.00 0.00 C ATOM 494 CD GLU A 71 -12.057 -1.163 -6.319 1.00 0.00 C ATOM 495 OE1 GLU A 71 -12.834 -0.445 -5.712 1.00 0.00 O ATOM 496 OE2 GLU A 71 -12.350 -1.792 -7.322 1.00 0.00 O ATOM 0 H GLU A 71 -10.038 -1.819 -2.872 1.00 0.00 H new ATOM 0 HA GLU A 71 -8.260 -0.642 -4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -11.155 -0.172 -4.013 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -10.358 0.791 -5.241 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -9.922 -1.199 -6.616 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -10.482 -2.263 -5.341 1.00 0.00 H new ATOM 503 N ASP A 72 -8.360 0.604 -1.994 1.00 0.00 N ATOM 504 CA ASP A 72 -7.935 1.706 -1.139 1.00 0.00 C ATOM 505 C ASP A 72 -7.283 1.162 0.130 1.00 0.00 C ATOM 506 O ASP A 72 -7.829 0.276 0.786 1.00 0.00 O ATOM 507 CB ASP A 72 -9.136 2.582 -0.774 1.00 0.00 C ATOM 508 CG ASP A 72 -10.198 1.749 -0.064 1.00 0.00 C ATOM 509 OD1 ASP A 72 -10.030 0.543 0.011 1.00 0.00 O ATOM 510 OD2 ASP A 72 -11.167 2.330 0.398 1.00 0.00 O ATOM 0 H ASP A 72 -8.461 -0.291 -1.515 1.00 0.00 H new ATOM 0 HA ASP A 72 -7.208 2.311 -1.680 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -8.816 3.401 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -9.556 3.030 -1.675 1.00 0.00 H new ATOM 515 N ALA A 73 -6.108 1.684 0.468 1.00 0.00 N ATOM 516 CA ALA A 73 -5.406 1.217 1.657 1.00 0.00 C ATOM 517 C ALA A 73 -4.424 2.265 2.177 1.00 0.00 C ATOM 518 O ALA A 73 -3.993 3.153 1.443 1.00 0.00 O ATOM 519 CB ALA A 73 -4.657 -0.079 1.340 1.00 0.00 C ATOM 0 H ALA A 73 -5.629 2.418 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 73 -6.148 1.035 2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -4.134 -0.424 2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -5.367 -0.841 1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -3.935 0.103 0.544 1.00 0.00 H new ATOM 525 N SER A 74 -4.077 2.140 3.456 1.00 0.00 N ATOM 526 CA SER A 74 -3.144 3.062 4.097 1.00 0.00 C ATOM 527 C SER A 74 -1.700 2.657 3.807 1.00 0.00 C ATOM 528 O SER A 74 -1.428 1.514 3.445 1.00 0.00 O ATOM 529 CB SER A 74 -3.376 3.074 5.609 1.00 0.00 C ATOM 530 OG SER A 74 -2.409 3.912 6.224 1.00 0.00 O ATOM 0 H SER A 74 -4.430 1.406 4.070 1.00 0.00 H new ATOM 0 HA SER A 74 -3.318 4.060 3.694 1.00 0.00 H new ATOM 0 HB2 SER A 74 -4.381 3.434 5.832 1.00 0.00 H new ATOM 0 HB3 SER A 74 -3.304 2.062 6.008 1.00 0.00 H new ATOM 0 HG SER A 74 -2.555 3.924 7.193 1.00 0.00 H new ATOM 536 N LEU A 75 -0.779 3.603 3.966 1.00 0.00 N ATOM 537 CA LEU A 75 0.633 3.329 3.708 1.00 0.00 C ATOM 538 C LEU A 75 1.051 2.059 4.433 1.00 0.00 C ATOM 539 O LEU A 75 1.725 1.204 3.859 1.00 0.00 O ATOM 540 CB LEU A 75 1.486 4.508 4.191 1.00 0.00 C ATOM 541 CG LEU A 75 2.975 4.238 3.932 1.00 0.00 C ATOM 542 CD1 LEU A 75 3.218 4.056 2.431 1.00 0.00 C ATOM 543 CD2 LEU A 75 3.796 5.428 4.431 1.00 0.00 C ATOM 0 H LEU A 75 -0.980 4.556 4.269 1.00 0.00 H new ATOM 0 HA LEU A 75 0.782 3.195 2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 75 1.181 5.419 3.677 1.00 0.00 H new ATOM 0 HB3 LEU A 75 1.320 4.672 5.256 1.00 0.00 H new ATOM 0 HG LEU A 75 3.273 3.331 4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 75 4.276 3.865 2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.631 3.213 2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.920 4.961 1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 75 4.854 5.241 4.250 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.490 6.329 3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.629 5.562 5.500 1.00 0.00 H new ATOM 555 N ARG A 76 0.662 1.939 5.694 1.00 0.00 N ATOM 556 CA ARG A 76 1.028 0.759 6.462 1.00 0.00 C ATOM 557 C ARG A 76 0.470 -0.499 5.801 1.00 0.00 C ATOM 558 O ARG A 76 1.171 -1.505 5.688 1.00 0.00 O ATOM 559 CB ARG A 76 0.478 0.875 7.886 1.00 0.00 C ATOM 560 CG ARG A 76 1.234 1.972 8.637 1.00 0.00 C ATOM 561 CD ARG A 76 0.558 2.228 9.985 1.00 0.00 C ATOM 562 NE ARG A 76 -0.759 2.822 9.783 1.00 0.00 N ATOM 563 CZ ARG A 76 -1.560 3.078 10.811 1.00 0.00 C ATOM 564 NH1 ARG A 76 -2.732 3.615 10.606 1.00 0.00 N ATOM 565 NH2 ARG A 76 -1.174 2.796 12.027 1.00 0.00 N ATOM 0 H ARG A 76 0.105 2.629 6.198 1.00 0.00 H new ATOM 0 HA ARG A 76 2.115 0.689 6.496 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -0.587 1.106 7.858 1.00 0.00 H new ATOM 0 HB3 ARG A 76 0.584 -0.077 8.407 1.00 0.00 H new ATOM 0 HG2 ARG A 76 2.271 1.674 8.789 1.00 0.00 H new ATOM 0 HG3 ARG A 76 1.249 2.888 8.046 1.00 0.00 H new ATOM 0 HD2 ARG A 76 0.462 1.292 10.536 1.00 0.00 H new ATOM 0 HD3 ARG A 76 1.176 2.892 10.590 1.00 0.00 H new ATOM 0 HE ARG A 76 -1.070 3.044 8.837 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -3.032 3.838 9.657 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -3.348 3.812 11.395 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -0.257 2.379 12.187 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -1.790 2.993 12.816 1.00 0.00 H new ATOM 579 N LYS A 77 -0.780 -0.440 5.345 1.00 0.00 N ATOM 580 CA LYS A 77 -1.374 -1.595 4.680 1.00 0.00 C ATOM 581 C LYS A 77 -0.675 -1.837 3.343 1.00 0.00 C ATOM 582 O LYS A 77 -0.266 -2.957 3.037 1.00 0.00 O ATOM 583 CB LYS A 77 -2.868 -1.359 4.451 1.00 0.00 C ATOM 584 CG LYS A 77 -3.596 -1.348 5.796 1.00 0.00 C ATOM 585 CD LYS A 77 -5.091 -1.114 5.565 1.00 0.00 C ATOM 586 CE LYS A 77 -5.819 -1.107 6.911 1.00 0.00 C ATOM 587 NZ LYS A 77 -7.274 -0.871 6.689 1.00 0.00 N ATOM 0 H LYS A 77 -1.388 0.375 5.421 1.00 0.00 H new ATOM 0 HA LYS A 77 -1.249 -2.473 5.314 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.022 -0.412 3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -3.276 -2.141 3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -3.441 -2.295 6.313 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -3.189 -0.565 6.436 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -5.247 -0.166 5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -5.498 -1.896 4.923 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -5.668 -2.057 7.423 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -5.408 -0.329 7.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -7.768 -0.866 7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -7.409 0.046 6.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -7.661 -1.628 6.090 1.00 0.00 H new ATOM 601 N LEU A 78 -0.561 -0.774 2.546 1.00 0.00 N ATOM 602 CA LEU A 78 0.070 -0.864 1.232 1.00 0.00 C ATOM 603 C LEU A 78 1.276 -1.787 1.276 1.00 0.00 C ATOM 604 O LEU A 78 1.470 -2.616 0.387 1.00 0.00 O ATOM 605 CB LEU A 78 0.526 0.524 0.781 1.00 0.00 C ATOM 606 CG LEU A 78 -0.352 1.028 -0.369 1.00 0.00 C ATOM 607 CD1 LEU A 78 -1.805 1.140 0.091 1.00 0.00 C ATOM 608 CD2 LEU A 78 0.147 2.403 -0.819 1.00 0.00 C ATOM 0 H LEU A 78 -0.898 0.158 2.789 1.00 0.00 H new ATOM 0 HA LEU A 78 -0.661 -1.265 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 78 0.475 1.220 1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 78 1.567 0.486 0.462 1.00 0.00 H new ATOM 0 HG LEU A 78 -0.295 0.324 -1.199 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -2.421 1.499 -0.733 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.162 0.161 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.870 1.840 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.475 2.766 -1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 78 0.092 3.101 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 78 1.180 2.322 -1.157 1.00 0.00 H new ATOM 620 N GLN A 79 2.091 -1.636 2.311 1.00 0.00 N ATOM 621 CA GLN A 79 3.282 -2.467 2.446 1.00 0.00 C ATOM 622 C GLN A 79 2.894 -3.939 2.585 1.00 0.00 C ATOM 623 O GLN A 79 3.519 -4.814 1.986 1.00 0.00 O ATOM 624 CB GLN A 79 4.103 -2.023 3.660 1.00 0.00 C ATOM 625 CG GLN A 79 5.466 -2.727 3.652 1.00 0.00 C ATOM 626 CD GLN A 79 6.272 -2.312 4.879 1.00 0.00 C ATOM 627 OE1 GLN A 79 6.043 -1.241 5.438 1.00 0.00 O ATOM 628 NE2 GLN A 79 7.207 -3.102 5.331 1.00 0.00 N ATOM 0 H GLN A 79 1.954 -0.957 3.060 1.00 0.00 H new ATOM 0 HA GLN A 79 3.888 -2.350 1.548 1.00 0.00 H new ATOM 0 HB2 GLN A 79 4.242 -0.942 3.641 1.00 0.00 H new ATOM 0 HB3 GLN A 79 3.567 -2.259 4.579 1.00 0.00 H new ATOM 0 HG2 GLN A 79 5.327 -3.808 3.646 1.00 0.00 H new ATOM 0 HG3 GLN A 79 6.012 -2.471 2.744 1.00 0.00 H new ATOM 0 HE21 GLN A 79 7.394 -3.990 4.865 1.00 0.00 H new ATOM 0 HE22 GLN A 79 7.751 -2.832 6.151 1.00 0.00 H new ATOM 637 N ALA A 80 1.855 -4.204 3.372 1.00 0.00 N ATOM 638 CA ALA A 80 1.391 -5.572 3.575 1.00 0.00 C ATOM 639 C ALA A 80 0.591 -6.054 2.365 1.00 0.00 C ATOM 640 O ALA A 80 0.300 -7.242 2.230 1.00 0.00 O ATOM 641 CB ALA A 80 0.517 -5.643 4.827 1.00 0.00 C ATOM 0 H ALA A 80 1.322 -3.495 3.876 1.00 0.00 H new ATOM 0 HA ALA A 80 2.261 -6.217 3.700 1.00 0.00 H new ATOM 0 HB1 ALA A 80 0.173 -6.667 4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 80 1.097 -5.327 5.694 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -0.344 -4.985 4.708 1.00 0.00 H new ATOM 647 N ASP A 81 0.228 -5.115 1.498 1.00 0.00 N ATOM 648 CA ASP A 81 -0.553 -5.442 0.309 1.00 0.00 C ATOM 649 C ASP A 81 0.352 -5.695 -0.893 1.00 0.00 C ATOM 650 O ASP A 81 -0.130 -5.908 -2.005 1.00 0.00 O ATOM 651 CB ASP A 81 -1.520 -4.305 -0.016 1.00 0.00 C ATOM 652 CG ASP A 81 -2.469 -4.078 1.155 1.00 0.00 C ATOM 653 OD1 ASP A 81 -3.003 -5.053 1.658 1.00 0.00 O ATOM 654 OD2 ASP A 81 -2.649 -2.931 1.534 1.00 0.00 O ATOM 0 H ASP A 81 0.460 -4.126 1.594 1.00 0.00 H new ATOM 0 HA ASP A 81 -1.115 -6.352 0.520 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -0.963 -3.392 -0.226 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -2.089 -4.545 -0.914 1.00 0.00 H new ATOM 659 N GLY A 82 1.662 -5.701 -0.665 1.00 0.00 N ATOM 660 CA GLY A 82 2.611 -5.967 -1.738 1.00 0.00 C ATOM 661 C GLY A 82 2.844 -4.743 -2.619 1.00 0.00 C ATOM 662 O GLY A 82 3.630 -4.797 -3.564 1.00 0.00 O ATOM 0 H GLY A 82 2.087 -5.526 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 82 3.560 -6.290 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 82 2.242 -6.789 -2.351 1.00 0.00 H new ATOM 666 N ARG A 83 2.163 -3.643 -2.317 1.00 0.00 N ATOM 667 CA ARG A 83 2.328 -2.434 -3.115 1.00 0.00 C ATOM 668 C ARG A 83 3.749 -1.896 -2.981 1.00 0.00 C ATOM 669 O ARG A 83 4.366 -1.499 -3.969 1.00 0.00 O ATOM 670 CB ARG A 83 1.309 -1.385 -2.682 1.00 0.00 C ATOM 671 CG ARG A 83 -0.080 -1.799 -3.190 1.00 0.00 C ATOM 672 CD ARG A 83 -0.375 -1.118 -4.531 1.00 0.00 C ATOM 673 NE ARG A 83 0.565 -1.568 -5.552 1.00 0.00 N ATOM 674 CZ ARG A 83 0.397 -2.730 -6.176 1.00 0.00 C ATOM 675 NH1 ARG A 83 1.252 -3.110 -7.087 1.00 0.00 N ATOM 676 NH2 ARG A 83 -0.622 -3.490 -5.881 1.00 0.00 N ATOM 0 H ARG A 83 1.505 -3.563 -1.542 1.00 0.00 H new ATOM 0 HA ARG A 83 2.156 -2.675 -4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 83 1.301 -1.293 -1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 83 1.581 -0.408 -3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -0.126 -2.882 -3.305 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -0.840 -1.524 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -1.395 -1.343 -4.843 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -0.308 -0.036 -4.418 1.00 0.00 H new ATOM 0 HE ARG A 83 1.364 -0.981 -5.791 1.00 0.00 H new ATOM 0 HH11 ARG A 83 2.048 -2.516 -7.319 1.00 0.00 H new ATOM 0 HH12 ARG A 83 1.124 -4.001 -7.566 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -1.291 -3.193 -5.171 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -0.749 -4.381 -6.361 1.00 0.00 H new ATOM 690 N ILE A 84 4.275 -1.916 -1.760 1.00 0.00 N ATOM 691 CA ILE A 84 5.639 -1.455 -1.518 1.00 0.00 C ATOM 692 C ILE A 84 6.349 -2.439 -0.594 1.00 0.00 C ATOM 693 O ILE A 84 5.737 -2.978 0.325 1.00 0.00 O ATOM 694 CB ILE A 84 5.638 -0.048 -0.892 1.00 0.00 C ATOM 695 CG1 ILE A 84 4.969 -0.072 0.487 1.00 0.00 C ATOM 696 CG2 ILE A 84 4.869 0.922 -1.791 1.00 0.00 C ATOM 697 CD1 ILE A 84 5.055 1.320 1.118 1.00 0.00 C ATOM 0 H ILE A 84 3.783 -2.243 -0.929 1.00 0.00 H new ATOM 0 HA ILE A 84 6.167 -1.402 -2.470 1.00 0.00 H new ATOM 0 HB ILE A 84 6.673 0.278 -0.788 1.00 0.00 H new ATOM 0 HG12 ILE A 84 3.927 -0.377 0.393 1.00 0.00 H new ATOM 0 HG13 ILE A 84 5.459 -0.805 1.128 1.00 0.00 H new ATOM 0 HG21 ILE A 84 4.873 1.915 -1.342 1.00 0.00 H new ATOM 0 HG22 ILE A 84 5.345 0.965 -2.771 1.00 0.00 H new ATOM 0 HG23 ILE A 84 3.841 0.578 -1.902 1.00 0.00 H new ATOM 0 HD11 ILE A 84 4.580 1.305 2.099 1.00 0.00 H new ATOM 0 HD12 ILE A 84 6.101 1.606 1.226 1.00 0.00 H new ATOM 0 HD13 ILE A 84 4.545 2.041 0.479 1.00 0.00 H new ATOM 709 N THR A 85 7.636 -2.669 -0.834 1.00 0.00 N ATOM 710 CA THR A 85 8.397 -3.591 0.006 1.00 0.00 C ATOM 711 C THR A 85 9.472 -2.853 0.791 1.00 0.00 C ATOM 712 O THR A 85 10.153 -1.977 0.259 1.00 0.00 O ATOM 713 CB THR A 85 9.050 -4.674 -0.853 1.00 0.00 C ATOM 714 OG1 THR A 85 9.906 -4.068 -1.804 1.00 0.00 O ATOM 715 CG2 THR A 85 7.971 -5.475 -1.576 1.00 0.00 C ATOM 0 H THR A 85 8.168 -2.238 -1.590 1.00 0.00 H new ATOM 0 HA THR A 85 7.703 -4.052 0.709 1.00 0.00 H new ATOM 0 HB THR A 85 9.629 -5.342 -0.215 1.00 0.00 H new ATOM 0 HG1 THR A 85 9.946 -4.625 -2.610 1.00 0.00 H new ATOM 0 HG21 THR A 85 8.439 -6.246 -2.188 1.00 0.00 H new ATOM 0 HG22 THR A 85 7.313 -5.942 -0.844 1.00 0.00 H new ATOM 0 HG23 THR A 85 7.390 -4.809 -2.214 1.00 0.00 H new ATOM 723 N GLU A 86 9.626 -3.218 2.058 1.00 0.00 N ATOM 724 CA GLU A 86 10.627 -2.591 2.906 1.00 0.00 C ATOM 725 C GLU A 86 12.022 -2.838 2.344 1.00 0.00 C ATOM 726 O GLU A 86 12.871 -1.948 2.351 1.00 0.00 O ATOM 727 CB GLU A 86 10.537 -3.158 4.326 1.00 0.00 C ATOM 728 CG GLU A 86 11.553 -2.456 5.231 1.00 0.00 C ATOM 729 CD GLU A 86 11.420 -2.970 6.660 1.00 0.00 C ATOM 730 OE1 GLU A 86 10.568 -3.816 6.889 1.00 0.00 O ATOM 731 OE2 GLU A 86 12.170 -2.513 7.507 1.00 0.00 O ATOM 0 H GLU A 86 9.073 -3.941 2.517 1.00 0.00 H new ATOM 0 HA GLU A 86 10.440 -1.518 2.934 1.00 0.00 H new ATOM 0 HB2 GLU A 86 9.530 -3.020 4.719 1.00 0.00 H new ATOM 0 HB3 GLU A 86 10.729 -4.231 4.312 1.00 0.00 H new ATOM 0 HG2 GLU A 86 12.564 -2.635 4.864 1.00 0.00 H new ATOM 0 HG3 GLU A 86 11.391 -1.378 5.207 1.00 0.00 H new ATOM 738 N GLU A 87 12.257 -4.054 1.865 1.00 0.00 N ATOM 739 CA GLU A 87 13.561 -4.402 1.314 1.00 0.00 C ATOM 740 C GLU A 87 13.888 -3.520 0.111 1.00 0.00 C ATOM 741 O GLU A 87 15.011 -3.030 -0.018 1.00 0.00 O ATOM 742 CB GLU A 87 13.575 -5.873 0.885 1.00 0.00 C ATOM 743 CG GLU A 87 13.522 -6.789 2.117 1.00 0.00 C ATOM 744 CD GLU A 87 12.086 -6.923 2.622 1.00 0.00 C ATOM 745 OE1 GLU A 87 11.201 -6.364 1.995 1.00 0.00 O ATOM 746 OE2 GLU A 87 11.896 -7.583 3.630 1.00 0.00 O ATOM 0 H GLU A 87 11.570 -4.808 1.847 1.00 0.00 H new ATOM 0 HA GLU A 87 14.313 -4.241 2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 87 12.724 -6.077 0.235 1.00 0.00 H new ATOM 0 HB3 GLU A 87 14.475 -6.082 0.307 1.00 0.00 H new ATOM 0 HG2 GLU A 87 13.918 -7.772 1.864 1.00 0.00 H new ATOM 0 HG3 GLU A 87 14.155 -6.384 2.906 1.00 0.00 H new ATOM 753 N GLN A 88 12.908 -3.312 -0.766 1.00 0.00 N ATOM 754 CA GLN A 88 13.128 -2.474 -1.942 1.00 0.00 C ATOM 755 C GLN A 88 13.363 -1.023 -1.536 1.00 0.00 C ATOM 756 O GLN A 88 14.207 -0.339 -2.114 1.00 0.00 O ATOM 757 CB GLN A 88 11.931 -2.553 -2.892 1.00 0.00 C ATOM 758 CG GLN A 88 12.236 -1.761 -4.167 1.00 0.00 C ATOM 759 CD GLN A 88 11.091 -1.910 -5.161 1.00 0.00 C ATOM 760 OE1 GLN A 88 10.132 -2.639 -4.901 1.00 0.00 O ATOM 761 NE2 GLN A 88 11.132 -1.259 -6.291 1.00 0.00 N ATOM 0 H GLN A 88 11.970 -3.704 -0.688 1.00 0.00 H new ATOM 0 HA GLN A 88 14.015 -2.846 -2.455 1.00 0.00 H new ATOM 0 HB2 GLN A 88 11.718 -3.593 -3.140 1.00 0.00 H new ATOM 0 HB3 GLN A 88 11.041 -2.152 -2.407 1.00 0.00 H new ATOM 0 HG2 GLN A 88 12.383 -0.709 -3.924 1.00 0.00 H new ATOM 0 HG3 GLN A 88 13.164 -2.118 -4.613 1.00 0.00 H new ATOM 0 HE21 GLN A 88 11.927 -0.656 -6.504 1.00 0.00 H new ATOM 0 HE22 GLN A 88 10.369 -1.353 -6.962 1.00 0.00 H new ATOM 770 N ALA A 89 12.603 -0.552 -0.550 1.00 0.00 N ATOM 771 CA ALA A 89 12.738 0.829 -0.099 1.00 0.00 C ATOM 772 C ALA A 89 14.153 1.089 0.411 1.00 0.00 C ATOM 773 O ALA A 89 14.780 2.084 0.049 1.00 0.00 O ATOM 774 CB ALA A 89 11.724 1.107 1.016 1.00 0.00 C ATOM 0 H ALA A 89 11.898 -1.098 -0.055 1.00 0.00 H new ATOM 0 HA ALA A 89 12.545 1.494 -0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 89 11.826 2.139 1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 89 10.714 0.947 0.638 1.00 0.00 H new ATOM 0 HB3 ALA A 89 11.909 0.433 1.853 1.00 0.00 H new ATOM 780 N LYS A 90 14.646 0.198 1.263 1.00 0.00 N ATOM 781 CA LYS A 90 15.983 0.351 1.826 1.00 0.00 C ATOM 782 C LYS A 90 17.024 0.515 0.722 1.00 0.00 C ATOM 783 O LYS A 90 17.997 1.252 0.883 1.00 0.00 O ATOM 784 CB LYS A 90 16.332 -0.863 2.690 1.00 0.00 C ATOM 785 CG LYS A 90 16.176 -0.509 4.173 1.00 0.00 C ATOM 786 CD LYS A 90 14.741 -0.047 4.451 1.00 0.00 C ATOM 787 CE LYS A 90 14.341 -0.450 5.872 1.00 0.00 C ATOM 788 NZ LYS A 90 15.274 0.180 6.849 1.00 0.00 N ATOM 0 H LYS A 90 14.145 -0.633 1.578 1.00 0.00 H new ATOM 0 HA LYS A 90 15.990 1.249 2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 90 15.681 -1.700 2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 90 17.355 -1.182 2.489 1.00 0.00 H new ATOM 0 HG2 LYS A 90 16.414 -1.376 4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 90 16.880 0.278 4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 90 14.667 1.034 4.334 1.00 0.00 H new ATOM 0 HD3 LYS A 90 14.058 -0.494 3.729 1.00 0.00 H new ATOM 0 HE2 LYS A 90 13.317 -0.136 6.076 1.00 0.00 H new ATOM 0 HE3 LYS A 90 14.368 -1.535 5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 14.859 0.138 7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 16.180 -0.331 6.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 15.435 1.173 6.585 1.00 0.00 H new ATOM 802 N ALA A 91 16.819 -0.168 -0.400 1.00 0.00 N ATOM 803 CA ALA A 91 17.757 -0.075 -1.513 1.00 0.00 C ATOM 804 C ALA A 91 17.840 1.366 -2.015 1.00 0.00 C ATOM 805 O ALA A 91 18.921 1.859 -2.335 1.00 0.00 O ATOM 806 CB ALA A 91 17.309 -0.990 -2.654 1.00 0.00 C ATOM 0 H ALA A 91 16.022 -0.784 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 91 18.741 -0.389 -1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 91 18.016 -0.914 -3.480 1.00 0.00 H new ATOM 0 HB2 ALA A 91 17.273 -2.021 -2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 91 16.318 -0.689 -2.995 1.00 0.00 H new ATOM 812 N TYR A 92 16.692 2.035 -2.072 1.00 0.00 N ATOM 813 CA TYR A 92 16.646 3.420 -2.527 1.00 0.00 C ATOM 814 C TYR A 92 17.501 4.303 -1.622 1.00 0.00 C ATOM 815 O TYR A 92 18.300 5.111 -2.097 1.00 0.00 O ATOM 816 CB TYR A 92 15.204 3.929 -2.524 1.00 0.00 C ATOM 817 CG TYR A 92 15.183 5.382 -2.936 1.00 0.00 C ATOM 818 CD1 TYR A 92 15.299 5.728 -4.287 1.00 0.00 C ATOM 819 CD2 TYR A 92 15.049 6.382 -1.965 1.00 0.00 C ATOM 820 CE1 TYR A 92 15.282 7.076 -4.668 1.00 0.00 C ATOM 821 CE2 TYR A 92 15.033 7.729 -2.346 1.00 0.00 C ATOM 822 CZ TYR A 92 15.149 8.075 -3.698 1.00 0.00 C ATOM 823 OH TYR A 92 15.134 9.403 -4.073 1.00 0.00 O ATOM 0 H TYR A 92 15.787 1.643 -1.811 1.00 0.00 H new ATOM 0 HA TYR A 92 17.039 3.463 -3.543 1.00 0.00 H new ATOM 0 HB2 TYR A 92 14.596 3.337 -3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 92 14.769 3.815 -1.531 1.00 0.00 H new ATOM 0 HD1 TYR A 92 15.402 4.956 -5.036 1.00 0.00 H new ATOM 0 HD2 TYR A 92 14.958 6.114 -0.923 1.00 0.00 H new ATOM 0 HE1 TYR A 92 15.372 7.344 -5.710 1.00 0.00 H new ATOM 0 HE2 TYR A 92 14.931 8.501 -1.598 1.00 0.00 H new ATOM 0 HH TYR A 92 15.034 9.966 -3.277 1.00 0.00 H new