USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 444 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 42 CYS SG : rot 151:sc= -68.7! USER MOD Set 1.2: A 47 CYS SG : rot -113:sc= -44.3! USER MOD Set 1.3: A 69 CYS SG : rot 175:sc= -63! USER MOD Set 1.4: A 73 CYS SG : rot -154:sc= -47.5! USER MOD Set 2.1: A 33 ASN : amide:sc= -7.09! C(o=-21!,f=-16!) USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= -0.923! USER MOD Set 2.3: A 53 HIS : no HE2:sc= -13.3! C(o=-21!,f=-20!) USER MOD Set 3.1: A 29 CYS SG : rot -123:sc= -38.1! USER MOD Set 3.2: A 31 CYS SG : rot 86:sc= -39.4! USER MOD Set 3.3: A 56 CYS SG : rot -106:sc= -39.9! USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -118:sc= 1.83 USER MOD Single : A 39 MET CE :methyl -164:sc= -4.3! (180deg=-5.6!) USER MOD Single : A 44 ASN : amide:sc= -22.6! C(o=-23!,f=-28!) USER MOD Single : A 54 TYR OH : rot 61:sc= 1.19 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc=-0.00588 X(o=-0.0059,f=-0.066) USER MOD Single : A 64 LYS NZ :NH3+ -157:sc= -0.122 (180deg=-0.825) USER MOD Single : A 66 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0986) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.013 USER MOD Single : A 71 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.108) USER MOD Single : A 74 LYS NZ :NH3+ -135:sc= -0.0657 (180deg=-0.495) USER MOD Single : A 78 ASN : amide:sc= -1.51 K(o=-1.5,f=-0.98) USER MOD Single : A 79 GLN : amide:sc= -0.115 X(o=-0.11,f=-0.34) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -16.092 10.628 0.155 1.00 25.00 N ATOM 2 CA GLN A 24 -14.746 10.991 -0.272 1.00 25.00 C ATOM 3 C GLN A 24 -14.277 10.037 -1.365 1.00 25.00 C ATOM 4 O GLN A 24 -14.459 8.823 -1.258 1.00 25.00 O ATOM 5 CB GLN A 24 -13.784 10.930 0.919 1.00 50.00 C ATOM 6 CG GLN A 24 -14.266 11.886 2.016 1.00 50.00 C ATOM 7 CD GLN A 24 -13.243 11.952 3.146 1.00 50.00 C ATOM 8 OE1 GLN A 24 -12.062 12.206 2.903 1.00 50.00 O ATOM 9 NE2 GLN A 24 -13.628 11.739 4.376 1.00 50.00 N ATOM 0 HA GLN A 24 -14.760 12.008 -0.665 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -13.732 9.912 1.306 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -12.777 11.202 0.601 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -14.422 12.881 1.599 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -15.227 11.549 2.405 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -14.606 11.529 4.575 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -12.951 11.783 5.137 1.00 50.00 H new ATOM 18 N GLU A 25 -13.686 10.591 -2.422 1.00 50.00 N ATOM 19 CA GLU A 25 -13.210 9.769 -3.532 1.00 50.00 C ATOM 20 C GLU A 25 -11.867 10.274 -4.046 1.00 50.00 C ATOM 21 O GLU A 25 -11.802 11.255 -4.784 1.00 50.00 O ATOM 22 CB GLU A 25 -14.239 9.783 -4.667 1.00 50.00 C ATOM 23 CG GLU A 25 -15.502 9.035 -4.221 1.00 50.00 C ATOM 24 CD GLU A 25 -16.463 8.841 -5.397 1.00 50.00 C ATOM 25 OE1 GLU A 25 -16.295 9.513 -6.403 1.00 50.00 O ATOM 26 OE2 GLU A 25 -17.359 8.022 -5.269 1.00 50.00 O ATOM 0 H GLU A 25 -13.527 11.592 -2.533 1.00 50.00 H new ATOM 0 HA GLU A 25 -13.079 8.748 -3.172 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -14.487 10.810 -4.935 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -13.821 9.314 -5.557 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -15.228 8.065 -3.806 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -15.999 9.593 -3.427 1.00 50.00 H new ATOM 33 N GLU A 26 -10.798 9.583 -3.652 1.00 12.50 N ATOM 34 CA GLU A 26 -9.448 9.951 -4.075 1.00 12.50 C ATOM 35 C GLU A 26 -8.708 8.725 -4.605 1.00 12.50 C ATOM 36 O GLU A 26 -8.675 7.682 -3.950 1.00 12.50 O ATOM 37 CB GLU A 26 -8.667 10.545 -2.893 1.00 12.50 C ATOM 38 CG GLU A 26 -9.380 11.795 -2.358 1.00 12.50 C ATOM 39 CD GLU A 26 -9.490 12.861 -3.448 1.00 50.00 C ATOM 40 OE1 GLU A 26 -8.476 13.178 -4.049 1.00 50.00 O ATOM 41 OE2 GLU A 26 -10.587 13.350 -3.662 1.00 50.00 O ATOM 0 H GLU A 26 -10.841 8.767 -3.042 1.00 12.50 H new ATOM 0 HA GLU A 26 -9.525 10.695 -4.868 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -8.575 9.803 -2.100 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -7.656 10.802 -3.209 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -10.375 11.528 -2.002 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -8.832 12.195 -1.505 1.00 12.50 H new ATOM 48 N VAL A 27 -8.113 8.859 -5.788 1.00 12.50 N ATOM 49 CA VAL A 27 -7.368 7.757 -6.391 1.00 12.50 C ATOM 50 C VAL A 27 -6.069 7.542 -5.625 1.00 12.50 C ATOM 51 O VAL A 27 -5.532 8.483 -5.040 1.00 12.50 O ATOM 52 CB VAL A 27 -7.071 8.072 -7.861 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.083 7.050 -8.440 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.379 8.018 -8.653 1.00 16.66 C ATOM 0 H VAL A 27 -8.132 9.713 -6.345 1.00 12.50 H new ATOM 0 HA VAL A 27 -7.965 6.846 -6.343 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.627 9.065 -7.932 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -5.883 7.289 -9.485 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.151 7.084 -7.875 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.512 6.050 -8.372 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.179 8.241 -9.701 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -8.814 7.022 -8.570 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.077 8.753 -8.253 1.00 16.66 H new ATOM 64 N TYR A 28 -5.573 6.308 -5.611 1.00 12.50 N ATOM 65 CA TYR A 28 -4.346 6.022 -4.882 1.00 12.50 C ATOM 66 C TYR A 28 -3.453 5.025 -5.628 1.00 12.50 C ATOM 67 O TYR A 28 -2.539 5.426 -6.348 1.00 12.50 O ATOM 68 CB TYR A 28 -4.687 5.478 -3.492 1.00 12.50 C ATOM 69 CG TYR A 28 -5.150 6.597 -2.589 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.227 7.512 -2.073 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.505 6.708 -2.256 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.657 8.538 -1.223 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.937 7.734 -1.409 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.013 8.649 -0.891 1.00 12.50 C ATOM 75 OH TYR A 28 -6.438 9.658 -0.052 1.00 12.50 O ATOM 0 H TYR A 28 -5.992 5.508 -6.085 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.790 6.955 -4.790 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.466 4.720 -3.572 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.812 4.991 -3.060 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.182 7.427 -2.330 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -7.218 6.001 -2.653 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -3.943 9.243 -0.824 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.983 7.820 -1.155 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.408 9.592 0.074 1.00 12.50 H new ATOM 85 N CYS A 29 -3.702 3.728 -5.429 1.00 12.50 N ATOM 86 CA CYS A 29 -2.888 2.686 -6.069 1.00 12.50 C ATOM 87 C CYS A 29 -2.847 2.850 -7.588 1.00 12.50 C ATOM 88 O CYS A 29 -3.651 3.583 -8.167 1.00 12.50 O ATOM 89 CB CYS A 29 -3.413 1.291 -5.676 1.00 12.50 C ATOM 90 SG CYS A 29 -4.388 0.527 -7.028 1.00 12.50 S ATOM 0 H CYS A 29 -4.453 3.374 -4.836 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.864 2.790 -5.711 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.573 0.644 -5.423 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -4.032 1.374 -4.783 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.580 0.240 -6.595 1.00 12.50 H new ATOM 95 N PHE A 30 -1.889 2.167 -8.224 1.00 12.50 N ATOM 96 CA PHE A 30 -1.726 2.242 -9.679 1.00 12.50 C ATOM 97 C PHE A 30 -2.986 1.761 -10.393 1.00 12.50 C ATOM 98 O PHE A 30 -3.042 1.710 -11.621 1.00 12.50 O ATOM 99 CB PHE A 30 -0.516 1.408 -10.118 1.00 16.66 C ATOM 100 CG PHE A 30 -0.779 -0.067 -9.894 1.00 16.66 C ATOM 101 CD1 PHE A 30 -0.589 -0.629 -8.624 1.00 16.66 C ATOM 102 CD2 PHE A 30 -1.202 -0.875 -10.959 1.00 16.66 C ATOM 103 CE1 PHE A 30 -0.821 -1.994 -8.419 1.00 50.00 C ATOM 104 CE2 PHE A 30 -1.431 -2.241 -10.753 1.00 50.00 C ATOM 105 CZ PHE A 30 -1.242 -2.800 -9.484 1.00 50.00 C ATOM 0 H PHE A 30 -1.217 1.558 -7.756 1.00 12.50 H new ATOM 0 HA PHE A 30 -1.557 3.284 -9.952 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.305 1.590 -11.172 1.00 16.66 H new ATOM 0 HB3 PHE A 30 0.367 1.715 -9.558 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -0.263 -0.008 -7.803 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.351 -0.444 -11.938 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -0.675 -2.426 -7.440 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -1.754 -2.864 -11.574 1.00 50.00 H new ATOM 0 HZ PHE A 30 -1.421 -3.853 -9.326 1.00 50.00 H new ATOM 115 N CYS A 31 -3.994 1.435 -9.601 1.00 12.50 N ATOM 116 CA CYS A 31 -5.271 0.978 -10.121 1.00 12.50 C ATOM 117 C CYS A 31 -6.020 2.153 -10.738 1.00 12.50 C ATOM 118 O CYS A 31 -6.999 1.971 -11.462 1.00 12.50 O ATOM 119 CB CYS A 31 -6.085 0.367 -8.982 1.00 12.50 C ATOM 120 SG CYS A 31 -4.997 0.133 -7.528 1.00 12.50 S ATOM 0 H CYS A 31 -3.950 1.480 -8.583 1.00 12.50 H new ATOM 0 HA CYS A 31 -5.111 0.223 -10.891 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.921 1.018 -8.726 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -6.509 -0.588 -9.293 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.968 1.228 -6.827 1.00 12.50 H new ATOM 125 N ARG A 32 -5.526 3.360 -10.454 1.00 12.50 N ATOM 126 CA ARG A 32 -6.115 4.589 -10.987 1.00 12.50 C ATOM 127 C ARG A 32 -7.547 4.798 -10.490 1.00 12.50 C ATOM 128 O ARG A 32 -8.258 5.672 -10.990 1.00 12.50 O ATOM 129 CB ARG A 32 -6.102 4.553 -12.521 1.00 12.50 C ATOM 130 CG ARG A 32 -4.677 4.808 -13.035 1.00 12.50 C ATOM 131 CD ARG A 32 -4.642 4.667 -14.562 1.00 50.00 C ATOM 132 NE ARG A 32 -5.366 5.769 -15.197 1.00 50.00 N ATOM 133 CZ ARG A 32 -5.916 5.631 -16.404 1.00 50.00 C ATOM 134 NH1 ARG A 32 -5.804 4.501 -17.052 1.00 50.00 N ATOM 135 NH2 ARG A 32 -6.565 6.627 -16.940 1.00 50.00 N ATOM 0 H ARG A 32 -4.715 3.512 -9.854 1.00 12.50 H new ATOM 0 HA ARG A 32 -5.512 5.424 -10.630 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -6.458 3.585 -12.874 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -6.782 5.307 -12.917 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -4.349 5.806 -12.745 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -3.984 4.100 -12.579 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -3.608 4.656 -14.908 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -5.086 3.716 -14.855 1.00 50.00 H new ATOM 0 HE ARG A 32 -5.452 6.660 -14.707 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -5.295 3.722 -16.634 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -6.226 4.398 -17.975 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -6.651 7.510 -16.436 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -6.986 6.523 -17.863 1.00 50.00 H new ATOM 149 N ASN A 33 -7.962 4.018 -9.498 1.00 12.50 N ATOM 150 CA ASN A 33 -9.303 4.169 -8.949 1.00 12.50 C ATOM 151 C ASN A 33 -9.210 4.618 -7.503 1.00 12.50 C ATOM 152 O ASN A 33 -8.114 4.798 -6.971 1.00 12.50 O ATOM 153 CB ASN A 33 -10.102 2.866 -9.058 1.00 12.50 C ATOM 154 CG ASN A 33 -9.244 1.670 -8.674 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.855 0.887 -9.539 1.00 50.00 O ATOM 156 ND2 ASN A 33 -8.935 1.471 -7.423 1.00 50.00 N ATOM 0 H ASN A 33 -7.399 3.286 -9.064 1.00 12.50 H new ATOM 0 HA ASN A 33 -9.832 4.925 -9.529 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.976 2.915 -8.409 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.469 2.744 -10.077 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -8.369 0.664 -7.160 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -9.259 2.122 -6.708 1.00 50.00 H new ATOM 163 N VAL A 34 -10.359 4.825 -6.884 1.00 12.50 N ATOM 164 CA VAL A 34 -10.401 5.288 -5.508 1.00 12.50 C ATOM 165 C VAL A 34 -10.127 4.154 -4.521 1.00 12.50 C ATOM 166 O VAL A 34 -10.307 2.973 -4.833 1.00 12.50 O ATOM 167 CB VAL A 34 -11.770 5.907 -5.234 1.00 12.50 C ATOM 168 CG1 VAL A 34 -11.935 6.141 -3.735 1.00 12.50 C ATOM 169 CG2 VAL A 34 -11.885 7.242 -5.980 1.00 12.50 C ATOM 0 H VAL A 34 -11.274 4.680 -7.311 1.00 12.50 H new ATOM 0 HA VAL A 34 -9.618 6.034 -5.369 1.00 12.50 H new ATOM 0 HB VAL A 34 -12.551 5.230 -5.580 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -12.912 6.583 -3.541 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.855 5.191 -3.207 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.155 6.817 -3.384 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -12.862 7.685 -5.785 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -11.104 7.920 -5.635 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -11.771 7.072 -7.051 1.00 12.50 H new ATOM 179 N SER A 35 -9.690 4.537 -3.324 1.00 12.50 N ATOM 180 CA SER A 35 -9.388 3.571 -2.274 1.00 12.50 C ATOM 181 C SER A 35 -10.667 3.027 -1.652 1.00 12.50 C ATOM 182 O SER A 35 -11.155 3.555 -0.652 1.00 12.50 O ATOM 183 CB SER A 35 -8.531 4.224 -1.194 1.00 12.50 C ATOM 184 OG SER A 35 -8.994 5.544 -0.954 1.00 12.50 O ATOM 0 H SER A 35 -9.537 5.510 -3.058 1.00 12.50 H new ATOM 0 HA SER A 35 -8.840 2.742 -2.722 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.577 3.639 -0.276 1.00 12.50 H new ATOM 0 HB3 SER A 35 -7.487 4.245 -1.507 1.00 12.50 H new ATOM 0 HG SER A 35 -8.284 6.184 -1.169 1.00 12.50 H new ATOM 190 N TYR A 36 -11.196 1.965 -2.258 1.00 12.50 N ATOM 191 CA TYR A 36 -12.425 1.318 -1.785 1.00 12.50 C ATOM 192 C TYR A 36 -12.606 1.466 -0.267 1.00 12.50 C ATOM 193 O TYR A 36 -13.476 2.206 0.197 1.00 12.50 O ATOM 194 CB TYR A 36 -12.400 -0.170 -2.159 1.00 12.50 C ATOM 195 CG TYR A 36 -11.580 -0.378 -3.416 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.958 0.241 -4.615 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.437 -1.185 -3.376 1.00 12.50 C ATOM 198 CE1 TYR A 36 -11.192 0.051 -5.773 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.672 -1.376 -4.533 1.00 12.50 C ATOM 200 CZ TYR A 36 -10.049 -0.757 -5.731 1.00 12.50 C ATOM 201 OH TYR A 36 -9.293 -0.952 -6.871 1.00 12.50 O ATOM 0 H TYR A 36 -10.790 1.529 -3.086 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.267 1.813 -2.268 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -11.978 -0.752 -1.340 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.417 -0.531 -2.315 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.839 0.864 -4.647 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.145 -1.661 -2.452 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -11.483 0.528 -6.697 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.791 -2.001 -4.501 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.535 -1.538 -6.665 1.00 12.50 H new ATOM 211 N GLY A 37 -11.786 0.758 0.501 1.00 16.66 N ATOM 212 CA GLY A 37 -11.873 0.820 1.959 1.00 16.66 C ATOM 213 C GLY A 37 -10.586 0.315 2.596 1.00 16.66 C ATOM 214 O GLY A 37 -9.766 1.104 3.068 1.00 16.66 O ATOM 0 H GLY A 37 -11.058 0.139 0.144 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.062 1.846 2.274 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.715 0.220 2.304 1.00 16.66 H new ATOM 218 N PRO A 38 -10.392 -0.982 2.601 1.00 12.50 N ATOM 219 CA PRO A 38 -9.166 -1.611 3.173 1.00 12.50 C ATOM 220 C PRO A 38 -7.921 -1.066 2.478 1.00 12.50 C ATOM 221 O PRO A 38 -7.614 -1.447 1.349 1.00 12.50 O ATOM 222 CB PRO A 38 -9.354 -3.111 2.906 1.00 50.00 C ATOM 223 CG PRO A 38 -10.810 -3.300 2.638 1.00 50.00 C ATOM 224 CD PRO A 38 -11.320 -1.984 2.060 1.00 50.00 C ATOM 0 HA PRO A 38 -9.031 -1.403 4.234 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.755 -3.434 2.055 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.035 -3.703 3.763 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.972 -4.120 1.938 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.343 -3.553 3.554 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.307 -1.994 0.970 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.347 -1.784 2.365 1.00 50.00 H new ATOM 232 N MET A 39 -7.238 -0.140 3.145 1.00 12.50 N ATOM 233 CA MET A 39 -6.055 0.488 2.564 1.00 12.50 C ATOM 234 C MET A 39 -4.831 0.350 3.462 1.00 12.50 C ATOM 235 O MET A 39 -4.906 -0.172 4.574 1.00 12.50 O ATOM 236 CB MET A 39 -6.333 1.974 2.339 1.00 12.50 C ATOM 237 CG MET A 39 -7.391 2.148 1.245 1.00 12.50 C ATOM 238 SD MET A 39 -6.596 2.138 -0.383 1.00 12.50 S ATOM 239 CE MET A 39 -5.501 3.552 -0.125 1.00 12.50 C ATOM 0 H MET A 39 -7.480 0.190 4.079 1.00 12.50 H new ATOM 0 HA MET A 39 -5.843 -0.018 1.622 1.00 12.50 H new ATOM 0 HB2 MET A 39 -6.677 2.433 3.266 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.414 2.485 2.053 1.00 12.50 H new ATOM 0 HG2 MET A 39 -8.126 1.345 1.306 1.00 12.50 H new ATOM 0 HG3 MET A 39 -7.929 3.085 1.392 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.125 3.901 -1.087 1.00 12.50 H new ATOM 0 HE2 MET A 39 -6.053 4.356 0.362 1.00 12.50 H new ATOM 0 HE3 MET A 39 -4.664 3.253 0.506 1.00 12.50 H new ATOM 249 N VAL A 40 -3.705 0.842 2.952 1.00 12.50 N ATOM 250 CA VAL A 40 -2.441 0.802 3.677 1.00 12.50 C ATOM 251 C VAL A 40 -1.463 1.799 3.058 1.00 12.50 C ATOM 252 O VAL A 40 -1.514 2.060 1.857 1.00 12.50 O ATOM 253 CB VAL A 40 -1.841 -0.607 3.615 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.547 -0.973 2.155 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.539 -0.649 4.427 1.00 12.50 C ATOM 0 H VAL A 40 -3.644 1.276 2.031 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.623 1.066 4.719 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.550 -1.321 4.033 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.120 -1.975 2.110 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.473 -0.947 1.580 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.839 -0.258 1.736 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -0.114 -1.652 4.382 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.172 0.065 4.012 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.749 -0.391 5.465 1.00 12.50 H new ATOM 265 N ALA A 41 -0.577 2.353 3.879 1.00 12.50 N ATOM 266 CA ALA A 41 0.403 3.321 3.391 1.00 12.50 C ATOM 267 C ALA A 41 1.721 2.634 3.041 1.00 12.50 C ATOM 268 O ALA A 41 2.144 1.704 3.728 1.00 12.50 O ATOM 269 CB ALA A 41 0.651 4.391 4.457 1.00 50.00 C ATOM 0 H ALA A 41 -0.516 2.152 4.877 1.00 12.50 H new ATOM 0 HA ALA A 41 0.004 3.786 2.489 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.382 5.110 4.088 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.283 4.906 4.680 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.031 3.920 5.364 1.00 50.00 H new ATOM 275 N CYS A 42 2.371 3.107 1.971 1.00 12.50 N ATOM 276 CA CYS A 42 3.651 2.538 1.542 1.00 12.50 C ATOM 277 C CYS A 42 4.649 2.580 2.695 1.00 12.50 C ATOM 278 O CYS A 42 5.315 3.592 2.918 1.00 12.50 O ATOM 279 CB CYS A 42 4.213 3.327 0.342 1.00 12.50 C ATOM 280 SG CYS A 42 5.148 2.166 -0.794 1.00 12.50 S ATOM 0 H CYS A 42 2.034 3.876 1.392 1.00 12.50 H new ATOM 0 HA CYS A 42 3.489 1.503 1.240 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.400 3.808 -0.202 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.874 4.119 0.693 1.00 12.50 H new ATOM 0 HG CYS A 42 5.079 2.605 -2.016 1.00 12.50 H new ATOM 285 N ASP A 43 4.738 1.475 3.435 1.00 12.50 N ATOM 286 CA ASP A 43 5.648 1.400 4.573 1.00 12.50 C ATOM 287 C ASP A 43 7.083 1.233 4.095 1.00 12.50 C ATOM 288 O ASP A 43 7.818 0.364 4.570 1.00 12.50 O ATOM 289 CB ASP A 43 5.263 0.233 5.481 1.00 12.50 C ATOM 290 CG ASP A 43 3.858 0.450 6.038 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.609 1.521 6.573 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.051 -0.455 5.924 1.00 12.50 O ATOM 0 H ASP A 43 4.196 0.628 3.268 1.00 12.50 H new ATOM 0 HA ASP A 43 5.572 2.329 5.138 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.302 -0.702 4.922 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.978 0.146 6.299 1.00 12.50 H new ATOM 297 N ASN A 44 7.466 2.085 3.153 1.00 12.50 N ATOM 298 CA ASN A 44 8.809 2.063 2.590 1.00 12.50 C ATOM 299 C ASN A 44 9.344 3.497 2.516 1.00 12.50 C ATOM 300 O ASN A 44 8.614 4.411 2.121 1.00 12.50 O ATOM 301 CB ASN A 44 8.761 1.392 1.201 1.00 12.50 C ATOM 302 CG ASN A 44 9.457 2.231 0.134 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.177 3.407 -0.002 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.332 1.677 -0.658 1.00 12.50 N ATOM 0 H ASN A 44 6.860 2.805 2.760 1.00 12.50 H new ATOM 0 HA ASN A 44 9.486 1.485 3.219 1.00 12.50 H new ATOM 0 HB2 ASN A 44 9.234 0.411 1.256 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.722 1.229 0.913 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.780 2.229 -1.389 1.00 12.50 H new ATOM 0 HD22 ASN A 44 10.569 0.691 -0.546 1.00 12.50 H new ATOM 311 N PRO A 45 10.581 3.714 2.899 1.00 12.50 N ATOM 312 CA PRO A 45 11.211 5.072 2.887 1.00 12.50 C ATOM 313 C PRO A 45 10.939 5.841 1.590 1.00 12.50 C ATOM 314 O PRO A 45 10.717 7.053 1.619 1.00 12.50 O ATOM 315 CB PRO A 45 12.702 4.774 3.063 1.00 25.00 C ATOM 316 CG PRO A 45 12.746 3.491 3.825 1.00 25.00 C ATOM 317 CD PRO A 45 11.520 2.689 3.387 1.00 25.00 C ATOM 0 HA PRO A 45 10.806 5.718 3.666 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.203 4.680 2.100 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.204 5.574 3.606 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.665 2.944 3.613 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.726 3.676 4.899 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.770 1.972 2.605 1.00 25.00 H new ATOM 0 HD3 PRO A 45 11.097 2.122 4.216 1.00 25.00 H new ATOM 325 N ALA A 46 10.937 5.131 0.463 1.00 12.50 N ATOM 326 CA ALA A 46 10.665 5.756 -0.830 1.00 12.50 C ATOM 327 C ALA A 46 9.162 5.699 -1.118 1.00 12.50 C ATOM 328 O ALA A 46 8.399 6.514 -0.598 1.00 12.50 O ATOM 329 CB ALA A 46 11.447 5.041 -1.935 1.00 50.00 C ATOM 0 H ALA A 46 11.120 4.128 0.419 1.00 12.50 H new ATOM 0 HA ALA A 46 10.983 6.798 -0.802 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.237 5.515 -2.894 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.515 5.105 -1.725 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.147 3.994 -1.974 1.00 50.00 H new ATOM 335 N CYS A 47 8.738 4.710 -1.919 1.00 12.50 N ATOM 336 CA CYS A 47 7.317 4.532 -2.237 1.00 12.50 C ATOM 337 C CYS A 47 6.726 5.836 -2.797 1.00 12.50 C ATOM 338 O CYS A 47 6.359 6.732 -2.036 1.00 12.50 O ATOM 339 CB CYS A 47 6.545 4.129 -0.967 1.00 12.50 C ATOM 340 SG CYS A 47 6.027 2.354 -1.006 1.00 12.50 S ATOM 0 H CYS A 47 9.356 4.026 -2.355 1.00 12.50 H new ATOM 0 HA CYS A 47 7.225 3.747 -2.988 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.170 4.305 -0.091 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.664 4.762 -0.862 1.00 12.50 H new ATOM 0 HG CYS A 47 4.732 2.282 -1.087 1.00 12.50 H new ATOM 345 N PRO A 48 6.632 5.961 -4.099 1.00 12.50 N ATOM 346 CA PRO A 48 6.081 7.186 -4.767 1.00 12.50 C ATOM 347 C PRO A 48 4.824 7.745 -4.085 1.00 12.50 C ATOM 348 O PRO A 48 4.561 8.946 -4.155 1.00 12.50 O ATOM 349 CB PRO A 48 5.772 6.701 -6.183 1.00 25.00 C ATOM 350 CG PRO A 48 6.760 5.609 -6.441 1.00 25.00 C ATOM 351 CD PRO A 48 7.049 4.950 -5.088 1.00 25.00 C ATOM 0 HA PRO A 48 6.786 8.016 -4.727 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.749 6.334 -6.260 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.877 7.508 -6.908 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.359 4.883 -7.148 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.674 6.009 -6.880 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.490 4.022 -4.969 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.105 4.702 -4.983 1.00 25.00 H new ATOM 359 N PHE A 49 4.059 6.876 -3.424 1.00 12.50 N ATOM 360 CA PHE A 49 2.844 7.305 -2.731 1.00 12.50 C ATOM 361 C PHE A 49 2.828 6.736 -1.312 1.00 12.50 C ATOM 362 O PHE A 49 3.774 6.065 -0.903 1.00 12.50 O ATOM 363 CB PHE A 49 1.604 6.842 -3.507 1.00 50.00 C ATOM 364 CG PHE A 49 1.306 7.823 -4.618 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.493 8.936 -4.373 1.00 50.00 C ATOM 366 CD2 PHE A 49 1.839 7.613 -5.895 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.212 9.838 -5.406 1.00 50.00 C ATOM 368 CE2 PHE A 49 1.559 8.514 -6.928 1.00 50.00 C ATOM 369 CZ PHE A 49 0.746 9.627 -6.684 1.00 50.00 C ATOM 0 H PHE A 49 4.257 5.878 -3.354 1.00 12.50 H new ATOM 0 HA PHE A 49 2.831 8.393 -2.673 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.772 5.848 -3.921 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.749 6.767 -2.835 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.083 9.099 -3.387 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.467 6.755 -6.083 1.00 50.00 H new ATOM 0 HE1 PHE A 49 -0.416 10.696 -5.218 1.00 50.00 H new ATOM 0 HE2 PHE A 49 1.970 8.351 -7.913 1.00 50.00 H new ATOM 0 HZ PHE A 49 0.530 10.323 -7.481 1.00 50.00 H new ATOM 379 N GLU A 50 1.762 7.012 -0.556 1.00 12.50 N ATOM 380 CA GLU A 50 1.672 6.515 0.820 1.00 12.50 C ATOM 381 C GLU A 50 0.246 6.075 1.159 1.00 12.50 C ATOM 382 O GLU A 50 -0.195 6.186 2.302 1.00 12.50 O ATOM 383 CB GLU A 50 2.140 7.600 1.803 1.00 12.50 C ATOM 384 CG GLU A 50 3.621 7.378 2.138 1.00 12.50 C ATOM 385 CD GLU A 50 4.005 8.168 3.391 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.852 9.379 3.377 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.451 7.549 4.344 1.00 12.50 O ATOM 0 H GLU A 50 0.963 7.566 -0.865 1.00 12.50 H new ATOM 0 HA GLU A 50 2.322 5.645 0.909 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.999 8.588 1.366 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.541 7.565 2.713 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.810 6.316 2.297 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.242 7.690 1.298 1.00 12.50 H new ATOM 394 N TRP A 51 -0.457 5.557 0.156 1.00 12.50 N ATOM 395 CA TRP A 51 -1.828 5.075 0.336 1.00 12.50 C ATOM 396 C TRP A 51 -2.195 4.157 -0.824 1.00 12.50 C ATOM 397 O TRP A 51 -2.147 4.567 -1.981 1.00 12.50 O ATOM 398 CB TRP A 51 -2.808 6.252 0.383 1.00 12.50 C ATOM 399 CG TRP A 51 -2.862 6.831 1.763 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.406 8.058 2.103 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.399 6.243 2.987 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.625 8.261 3.451 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.234 7.172 4.041 1.00 12.50 C ATOM 404 CE3 TRP A 51 -4.006 5.006 3.283 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.654 6.889 5.340 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.430 4.718 4.592 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.253 5.658 5.617 1.00 12.50 C ATOM 0 H TRP A 51 -0.100 5.459 -0.795 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.890 4.529 1.277 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.500 7.019 -0.328 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.801 5.919 0.082 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.945 8.765 1.429 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.368 9.112 3.950 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.146 4.275 2.500 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.517 7.616 6.126 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.895 3.768 4.809 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.580 5.430 6.621 1.00 12.50 H new ATOM 418 N PHE A 52 -2.533 2.907 -0.514 1.00 12.50 N ATOM 419 CA PHE A 52 -2.880 1.936 -1.552 1.00 12.50 C ATOM 420 C PHE A 52 -4.002 1.019 -1.076 1.00 12.50 C ATOM 421 O PHE A 52 -4.156 0.789 0.124 1.00 12.50 O ATOM 422 CB PHE A 52 -1.646 1.105 -1.924 1.00 12.50 C ATOM 423 CG PHE A 52 -0.490 2.031 -2.228 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.085 2.788 -1.202 1.00 12.50 C ATOM 425 CD2 PHE A 52 -0.003 2.147 -3.537 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.139 3.657 -1.478 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.060 3.017 -3.811 1.00 12.50 C ATOM 428 CZ PHE A 52 1.629 3.771 -2.780 1.00 12.50 C ATOM 0 H PHE A 52 -2.574 2.544 0.438 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.226 2.478 -2.432 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.384 0.436 -1.105 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.863 0.479 -2.790 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.289 2.699 -0.193 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.446 1.567 -4.333 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.577 4.243 -0.684 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.440 3.105 -4.818 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.448 4.442 -2.991 1.00 12.50 H new ATOM 438 N HIS A 53 -4.786 0.504 -2.026 1.00 12.50 N ATOM 439 CA HIS A 53 -5.901 -0.379 -1.692 1.00 12.50 C ATOM 440 C HIS A 53 -5.477 -1.835 -1.767 1.00 12.50 C ATOM 441 O HIS A 53 -4.504 -2.177 -2.439 1.00 12.50 O ATOM 442 CB HIS A 53 -7.109 -0.181 -2.632 1.00 12.50 C ATOM 443 CG HIS A 53 -7.002 1.068 -3.478 1.00 12.50 C ATOM 444 ND1 HIS A 53 -7.841 1.273 -4.563 1.00 12.50 N ATOM 445 CD2 HIS A 53 -6.191 2.181 -3.428 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.520 2.456 -5.112 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.522 3.048 -4.466 1.00 12.50 N ATOM 0 H HIS A 53 -4.670 0.682 -3.024 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.199 -0.120 -0.676 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.200 -1.049 -3.285 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -8.021 -0.133 -2.037 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -8.571 0.639 -4.886 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.417 2.354 -2.695 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -8.014 2.876 -5.976 1.00 12.50 H new ATOM 456 N TYR A 54 -6.221 -2.691 -1.074 1.00 12.50 N ATOM 457 CA TYR A 54 -5.922 -4.117 -1.068 1.00 12.50 C ATOM 458 C TYR A 54 -6.385 -4.748 -2.373 1.00 12.50 C ATOM 459 O TYR A 54 -5.715 -5.631 -2.916 1.00 12.50 O ATOM 460 CB TYR A 54 -6.597 -4.792 0.130 1.00 12.50 C ATOM 461 CG TYR A 54 -6.041 -4.226 1.424 1.00 12.50 C ATOM 462 CD1 TYR A 54 -5.068 -3.213 1.402 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.501 -4.716 2.651 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.562 -2.700 2.596 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.992 -4.199 3.848 1.00 12.50 C ATOM 466 CZ TYR A 54 -5.023 -3.192 3.820 1.00 50.00 C ATOM 467 OH TYR A 54 -4.519 -2.686 5.000 1.00 50.00 O ATOM 0 H TYR A 54 -7.030 -2.424 -0.513 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.845 -4.257 -0.978 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.675 -4.634 0.088 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.431 -5.869 0.093 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.711 -2.830 0.457 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.250 -5.494 2.675 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.813 -1.922 2.575 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.348 -4.579 4.794 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.709 -1.726 5.052 1.00 50.00 H new ATOM 477 N GLY A 55 -7.511 -4.267 -2.895 1.00 12.50 N ATOM 478 CA GLY A 55 -8.022 -4.769 -4.163 1.00 12.50 C ATOM 479 C GLY A 55 -7.054 -4.371 -5.272 1.00 12.50 C ATOM 480 O GLY A 55 -6.971 -5.020 -6.318 1.00 12.50 O ATOM 0 H GLY A 55 -8.080 -3.538 -2.464 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.128 -5.853 -4.125 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -9.012 -4.359 -4.360 1.00 12.50 H new ATOM 484 N CYS A 56 -6.309 -3.301 -5.003 1.00 12.50 N ATOM 485 CA CYS A 56 -5.309 -2.788 -5.930 1.00 12.50 C ATOM 486 C CYS A 56 -4.080 -3.687 -5.909 1.00 12.50 C ATOM 487 O CYS A 56 -3.596 -4.132 -6.950 1.00 12.50 O ATOM 488 CB CYS A 56 -4.902 -1.377 -5.492 1.00 12.50 C ATOM 489 SG CYS A 56 -4.930 -0.219 -6.909 1.00 12.50 S ATOM 0 H CYS A 56 -6.383 -2.767 -4.137 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.725 -2.765 -6.937 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.580 -1.024 -4.715 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.903 -1.401 -5.057 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.711 0.054 -7.271 1.00 12.50 H new ATOM 494 N VAL A 57 -3.578 -3.935 -4.703 1.00 12.50 N ATOM 495 CA VAL A 57 -2.393 -4.764 -4.521 1.00 12.50 C ATOM 496 C VAL A 57 -2.769 -6.192 -4.140 1.00 12.50 C ATOM 497 O VAL A 57 -3.700 -6.771 -4.702 1.00 12.50 O ATOM 498 CB VAL A 57 -1.525 -4.159 -3.422 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.156 -2.723 -3.792 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.304 -4.176 -2.105 1.00 12.50 C ATOM 0 H VAL A 57 -3.975 -3.572 -3.836 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.846 -4.796 -5.463 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.610 -4.741 -3.311 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.536 -2.293 -3.006 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.604 -2.720 -4.732 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.064 -2.131 -3.903 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.690 -3.745 -1.314 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.217 -3.591 -2.215 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.560 -5.204 -1.847 1.00 12.50 H new ATOM 510 N GLY A 58 -2.024 -6.761 -3.183 1.00 12.50 N ATOM 511 CA GLY A 58 -2.284 -8.126 -2.740 1.00 12.50 C ATOM 512 C GLY A 58 -2.010 -8.306 -1.246 1.00 12.50 C ATOM 513 O GLY A 58 -0.864 -8.486 -0.838 1.00 12.50 O ATOM 0 H GLY A 58 -1.247 -6.300 -2.709 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.322 -8.384 -2.952 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.661 -8.816 -3.309 1.00 12.50 H new ATOM 517 N LEU A 59 -3.075 -8.287 -0.442 1.00 12.50 N ATOM 518 CA LEU A 59 -2.949 -8.477 1.004 1.00 12.50 C ATOM 519 C LEU A 59 -4.302 -8.361 1.699 1.00 12.50 C ATOM 520 O LEU A 59 -5.313 -8.037 1.076 1.00 12.50 O ATOM 521 CB LEU A 59 -1.967 -7.478 1.645 1.00 12.50 C ATOM 522 CG LEU A 59 -2.006 -6.086 0.982 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.384 -5.762 0.404 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.678 -5.030 2.037 1.00 12.50 C ATOM 0 H LEU A 59 -4.031 -8.142 -0.766 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.554 -9.484 1.141 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.201 -7.376 2.705 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.955 -7.878 1.579 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.281 -6.086 0.168 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.364 -4.772 -0.052 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.646 -6.504 -0.350 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.126 -5.778 1.202 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.702 -4.040 1.581 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.413 -5.077 2.840 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.684 -5.218 2.443 1.00 12.50 H new ATOM 536 N LYS A 60 -4.300 -8.636 3.004 1.00 12.50 N ATOM 537 CA LYS A 60 -5.515 -8.569 3.810 1.00 12.50 C ATOM 538 C LYS A 60 -5.199 -7.972 5.179 1.00 12.50 C ATOM 539 O LYS A 60 -4.441 -8.554 5.957 1.00 12.50 O ATOM 540 CB LYS A 60 -6.108 -9.971 3.993 1.00 50.00 C ATOM 541 CG LYS A 60 -6.309 -10.649 2.631 1.00 50.00 C ATOM 542 CD LYS A 60 -7.559 -10.082 1.950 1.00 50.00 C ATOM 543 CE LYS A 60 -7.831 -10.851 0.652 1.00 50.00 C ATOM 544 NZ LYS A 60 -8.886 -10.147 -0.129 1.00 50.00 N ATOM 0 H LYS A 60 -3.466 -8.908 3.525 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.239 -7.937 3.295 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.445 -10.575 4.613 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -7.061 -9.904 4.517 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -5.435 -10.486 2.001 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -6.412 -11.726 2.762 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -8.417 -10.161 2.618 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.419 -9.023 1.735 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -6.917 -10.927 0.063 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -8.149 -11.868 0.879 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -9.071 -10.668 -1.010 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -9.759 -10.097 0.434 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -8.565 -9.184 -0.357 1.00 50.00 H new ATOM 558 N GLN A 61 -5.785 -6.808 5.465 1.00 12.50 N ATOM 559 CA GLN A 61 -5.566 -6.131 6.744 1.00 12.50 C ATOM 560 C GLN A 61 -4.092 -5.776 6.930 1.00 12.50 C ATOM 561 O GLN A 61 -3.635 -5.544 8.053 1.00 12.50 O ATOM 562 CB GLN A 61 -6.036 -7.026 7.895 1.00 25.00 C ATOM 563 CG GLN A 61 -6.575 -6.159 9.039 1.00 25.00 C ATOM 564 CD GLN A 61 -8.022 -5.757 8.761 1.00 50.00 C ATOM 565 OE1 GLN A 61 -8.886 -6.619 8.598 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.339 -4.492 8.698 1.00 50.00 N ATOM 0 H GLN A 61 -6.413 -6.316 4.830 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.143 -5.206 6.745 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -6.812 -7.707 7.545 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.209 -7.641 8.251 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -6.517 -6.708 9.979 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -5.958 -5.268 9.151 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -7.622 -3.779 8.833 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.304 -4.217 8.514 1.00 50.00 H new ATOM 575 N ALA A 62 -3.356 -5.738 5.823 1.00 12.50 N ATOM 576 CA ALA A 62 -1.932 -5.415 5.857 1.00 12.50 C ATOM 577 C ALA A 62 -1.171 -6.417 6.730 1.00 12.50 C ATOM 578 O ALA A 62 -0.828 -6.125 7.877 1.00 12.50 O ATOM 579 CB ALA A 62 -1.723 -3.990 6.391 1.00 50.00 C ATOM 0 H ALA A 62 -3.722 -5.927 4.890 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.543 -5.474 4.840 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.657 -3.762 6.411 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.234 -3.279 5.741 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.129 -3.916 7.400 1.00 50.00 H new ATOM 585 N PRO A 63 -0.901 -7.591 6.205 1.00 16.66 N ATOM 586 CA PRO A 63 -0.159 -8.659 6.940 1.00 16.66 C ATOM 587 C PRO A 63 1.100 -8.127 7.622 1.00 16.66 C ATOM 588 O PRO A 63 1.712 -7.168 7.150 1.00 16.66 O ATOM 589 CB PRO A 63 0.200 -9.667 5.846 1.00 16.66 C ATOM 590 CG PRO A 63 -0.845 -9.496 4.797 1.00 16.66 C ATOM 591 CD PRO A 63 -1.279 -8.029 4.850 1.00 16.66 C ATOM 0 HA PRO A 63 -0.755 -9.088 7.746 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.195 -9.475 5.445 1.00 16.66 H new ATOM 0 HB3 PRO A 63 0.204 -10.685 6.235 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -0.451 -9.749 3.813 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -1.691 -10.158 4.981 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.777 -7.437 4.085 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -2.351 -7.924 4.682 1.00 16.66 H new ATOM 599 N LYS A 64 1.474 -8.757 8.736 1.00 25.00 N ATOM 600 CA LYS A 64 2.661 -8.347 9.488 1.00 25.00 C ATOM 601 C LYS A 64 2.541 -6.892 9.931 1.00 25.00 C ATOM 602 O LYS A 64 3.539 -6.247 10.258 1.00 25.00 O ATOM 603 CB LYS A 64 3.921 -8.519 8.631 1.00 25.00 C ATOM 604 CG LYS A 64 4.048 -9.976 8.181 1.00 25.00 C ATOM 605 CD LYS A 64 5.391 -10.174 7.474 1.00 25.00 C ATOM 606 CE LYS A 64 5.468 -11.591 6.900 1.00 25.00 C ATOM 607 NZ LYS A 64 4.993 -12.568 7.920 1.00 25.00 N ATOM 0 H LYS A 64 0.974 -9.551 9.137 1.00 25.00 H new ATOM 0 HA LYS A 64 2.738 -8.981 10.371 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.873 -7.863 7.762 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.803 -8.227 9.202 1.00 25.00 H new ATOM 0 HG2 LYS A 64 3.976 -10.642 9.041 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.229 -10.233 7.509 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.504 -9.441 6.675 1.00 25.00 H new ATOM 0 HD3 LYS A 64 6.210 -10.010 8.175 1.00 25.00 H new ATOM 0 HE2 LYS A 64 4.858 -11.664 6.000 1.00 25.00 H new ATOM 0 HE3 LYS A 64 6.493 -11.822 6.610 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 5.390 -13.507 7.713 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 5.302 -12.262 8.865 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 3.955 -12.618 7.895 1.00 25.00 H new ATOM 621 N GLY A 65 1.311 -6.382 9.931 1.00 25.00 N ATOM 622 CA GLY A 65 1.060 -4.999 10.325 1.00 25.00 C ATOM 623 C GLY A 65 1.525 -4.044 9.236 1.00 25.00 C ATOM 624 O GLY A 65 0.743 -3.248 8.715 1.00 25.00 O ATOM 0 H GLY A 65 0.476 -6.904 9.664 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -0.004 -4.855 10.513 1.00 25.00 H new ATOM 0 HA3 GLY A 65 1.581 -4.779 11.257 1.00 25.00 H new ATOM 628 N LYS A 66 2.803 -4.137 8.893 1.00 12.50 N ATOM 629 CA LYS A 66 3.372 -3.287 7.860 1.00 12.50 C ATOM 630 C LYS A 66 3.252 -3.958 6.497 1.00 12.50 C ATOM 631 O LYS A 66 3.459 -5.166 6.364 1.00 12.50 O ATOM 632 CB LYS A 66 4.847 -3.002 8.170 1.00 12.50 C ATOM 633 CG LYS A 66 5.676 -4.279 7.977 1.00 12.50 C ATOM 634 CD LYS A 66 7.135 -4.011 8.356 1.00 12.50 C ATOM 635 CE LYS A 66 7.985 -5.233 7.994 1.00 12.50 C ATOM 636 NZ LYS A 66 7.658 -6.358 8.916 1.00 12.50 N ATOM 0 H LYS A 66 3.462 -4.791 9.315 1.00 12.50 H new ATOM 0 HA LYS A 66 2.821 -2.347 7.840 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.220 -2.214 7.516 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.950 -2.642 9.194 1.00 12.50 H new ATOM 0 HG2 LYS A 66 5.272 -5.083 8.593 1.00 12.50 H new ATOM 0 HG3 LYS A 66 5.615 -4.610 6.940 1.00 12.50 H new ATOM 0 HD2 LYS A 66 7.503 -3.129 7.831 1.00 12.50 H new ATOM 0 HD3 LYS A 66 7.213 -3.803 9.423 1.00 12.50 H new ATOM 0 HE2 LYS A 66 7.796 -5.528 6.962 1.00 12.50 H new ATOM 0 HE3 LYS A 66 9.044 -4.986 8.066 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 8.347 -7.126 8.784 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 7.697 -6.023 9.900 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 6.702 -6.711 8.708 1.00 12.50 H new ATOM 650 N TRP A 67 2.929 -3.163 5.488 1.00 99.99 N ATOM 651 CA TRP A 67 2.798 -3.673 4.133 1.00 99.99 C ATOM 652 C TRP A 67 3.474 -2.710 3.172 1.00 99.99 C ATOM 653 O TRP A 67 3.551 -1.511 3.437 1.00 99.99 O ATOM 654 CB TRP A 67 1.320 -3.835 3.761 1.00 99.99 C ATOM 655 CG TRP A 67 1.165 -3.888 2.270 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.903 -2.822 1.482 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.260 -5.039 1.383 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.811 -3.246 0.171 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.035 -4.602 0.056 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.517 -6.404 1.596 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.061 -5.487 -1.021 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.546 -7.299 0.514 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.320 -6.840 -0.793 1.00 99.99 C ATOM 0 H TRP A 67 2.753 -2.163 5.583 1.00 99.99 H new ATOM 0 HA TRP A 67 3.275 -4.651 4.070 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.923 -4.746 4.208 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.742 -3.004 4.165 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.785 -1.804 1.822 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.603 -2.631 -0.616 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.693 -6.767 2.598 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 0.882 -5.129 -2.024 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.743 -8.346 0.689 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.346 -7.532 -1.621 1.00 99.99 H new ATOM 674 N TYR A 68 3.958 -3.234 2.059 1.00 99.99 N ATOM 675 CA TYR A 68 4.615 -2.397 1.078 1.00 99.99 C ATOM 676 C TYR A 68 3.624 -1.982 0.012 1.00 99.99 C ATOM 677 O TYR A 68 3.048 -2.818 -0.681 1.00 99.99 O ATOM 678 CB TYR A 68 5.806 -3.130 0.476 1.00 99.99 C ATOM 679 CG TYR A 68 6.920 -3.096 1.494 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.607 -1.899 1.736 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.249 -4.249 2.213 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.625 -1.857 2.696 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.270 -4.208 3.173 1.00 99.99 C ATOM 684 CZ TYR A 68 8.957 -3.012 3.413 1.00 99.99 C ATOM 685 OH TYR A 68 9.962 -2.972 4.360 1.00 99.99 O ATOM 0 H TYR A 68 3.908 -4.223 1.816 1.00 99.99 H new ATOM 0 HA TYR A 68 4.990 -1.495 1.562 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.540 -4.159 0.232 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.120 -2.654 -0.453 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.351 -1.008 1.182 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.717 -5.171 2.029 1.00 99.99 H new ATOM 0 HE1 TYR A 68 9.154 -0.934 2.883 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.526 -5.099 3.727 1.00 99.99 H new ATOM 0 HH TYR A 68 10.064 -3.858 4.766 1.00 99.99 H new ATOM 695 N CYS A 69 3.421 -0.677 -0.065 1.00 99.99 N ATOM 696 CA CYS A 69 2.480 -0.065 -0.995 1.00 99.99 C ATOM 697 C CYS A 69 2.282 -0.865 -2.283 1.00 99.99 C ATOM 698 O CYS A 69 1.202 -0.835 -2.869 1.00 99.99 O ATOM 699 CB CYS A 69 2.952 1.346 -1.326 1.00 99.99 C ATOM 700 SG CYS A 69 4.753 1.543 -0.972 1.00 99.99 S ATOM 0 H CYS A 69 3.910 -0.002 0.523 1.00 99.99 H new ATOM 0 HA CYS A 69 1.509 -0.045 -0.500 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.759 1.560 -2.377 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.382 2.070 -0.743 1.00 99.99 H new ATOM 0 HG CYS A 69 5.148 2.716 -1.369 1.00 99.99 H new ATOM 705 N SER A 70 3.314 -1.571 -2.721 1.00 99.99 N ATOM 706 CA SER A 70 3.221 -2.366 -3.940 1.00 99.99 C ATOM 707 C SER A 70 4.409 -3.310 -4.036 1.00 99.99 C ATOM 708 O SER A 70 5.417 -3.117 -3.353 1.00 99.99 O ATOM 709 CB SER A 70 3.194 -1.444 -5.164 1.00 99.99 C ATOM 710 OG SER A 70 2.893 -2.209 -6.325 1.00 99.99 O ATOM 0 H SER A 70 4.221 -1.611 -2.255 1.00 99.99 H new ATOM 0 HA SER A 70 2.301 -2.950 -3.911 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.448 -0.661 -5.027 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.158 -0.949 -5.281 1.00 99.99 H new ATOM 0 HG SER A 70 2.874 -1.621 -7.108 1.00 99.99 H new ATOM 716 N LYS A 71 4.293 -4.327 -4.890 1.00 99.99 N ATOM 717 CA LYS A 71 5.378 -5.285 -5.069 1.00 99.99 C ATOM 718 C LYS A 71 6.688 -4.535 -5.286 1.00 99.99 C ATOM 719 O LYS A 71 7.772 -5.054 -5.015 1.00 99.99 O ATOM 720 CB LYS A 71 5.087 -6.197 -6.263 1.00 99.99 C ATOM 721 CG LYS A 71 3.878 -7.084 -5.947 1.00 99.99 C ATOM 722 CD LYS A 71 3.789 -8.216 -6.973 1.00 99.99 C ATOM 723 CE LYS A 71 2.518 -9.036 -6.732 1.00 99.99 C ATOM 724 NZ LYS A 71 2.666 -9.825 -5.476 1.00 99.99 N ATOM 0 H LYS A 71 3.467 -4.506 -5.462 1.00 99.99 H new ATOM 0 HA LYS A 71 5.462 -5.903 -4.175 1.00 99.99 H new ATOM 0 HB2 LYS A 71 4.889 -5.598 -7.152 1.00 99.99 H new ATOM 0 HB3 LYS A 71 5.957 -6.815 -6.482 1.00 99.99 H new ATOM 0 HG2 LYS A 71 3.970 -7.497 -4.942 1.00 99.99 H new ATOM 0 HG3 LYS A 71 2.964 -6.490 -5.965 1.00 99.99 H new ATOM 0 HD2 LYS A 71 3.781 -7.805 -7.982 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.667 -8.858 -6.897 1.00 99.99 H new ATOM 0 HE2 LYS A 71 1.654 -8.375 -6.659 1.00 99.99 H new ATOM 0 HE3 LYS A 71 2.338 -9.704 -7.574 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 1.874 -10.494 -5.391 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 3.563 -10.352 -5.500 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 2.665 -9.181 -4.659 1.00 99.99 H new ATOM 738 N ASP A 72 6.563 -3.292 -5.750 1.00 99.99 N ATOM 739 CA ASP A 72 7.720 -2.438 -5.973 1.00 99.99 C ATOM 740 C ASP A 72 8.025 -1.657 -4.699 1.00 99.99 C ATOM 741 O ASP A 72 9.154 -1.654 -4.224 1.00 99.99 O ATOM 742 CB ASP A 72 7.444 -1.460 -7.120 1.00 99.99 C ATOM 743 CG ASP A 72 7.220 -2.213 -8.431 1.00 99.99 C ATOM 744 OD1 ASP A 72 7.666 -3.345 -8.532 1.00 99.99 O ATOM 745 OD2 ASP A 72 6.608 -1.643 -9.319 1.00 99.99 O ATOM 0 H ASP A 72 5.669 -2.857 -5.978 1.00 99.99 H new ATOM 0 HA ASP A 72 8.575 -3.060 -6.238 1.00 99.99 H new ATOM 0 HB2 ASP A 72 6.566 -0.857 -6.887 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.283 -0.773 -7.228 1.00 99.99 H new ATOM 750 N CYS A 73 6.994 -1.011 -4.146 1.00 12.50 N ATOM 751 CA CYS A 73 7.131 -0.234 -2.909 1.00 12.50 C ATOM 752 C CYS A 73 8.054 -0.965 -1.919 1.00 12.50 C ATOM 753 O CYS A 73 8.744 -0.332 -1.122 1.00 12.50 O ATOM 754 CB CYS A 73 5.734 -0.034 -2.301 1.00 12.50 C ATOM 755 SG CYS A 73 5.567 1.598 -1.414 1.00 12.50 S ATOM 0 H CYS A 73 6.052 -1.011 -4.537 1.00 12.50 H new ATOM 0 HA CYS A 73 7.577 0.736 -3.127 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.986 -0.092 -3.091 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.525 -0.846 -1.604 1.00 12.50 H new ATOM 0 HG CYS A 73 4.642 1.505 -0.505 1.00 12.50 H new ATOM 760 N LYS A 74 8.082 -2.301 -1.999 1.00 12.50 N ATOM 761 CA LYS A 74 8.951 -3.100 -1.129 1.00 12.50 C ATOM 762 C LYS A 74 10.369 -3.118 -1.689 1.00 12.50 C ATOM 763 O LYS A 74 11.333 -2.814 -0.987 1.00 12.50 O ATOM 764 CB LYS A 74 8.438 -4.542 -1.027 1.00 16.66 C ATOM 765 CG LYS A 74 9.332 -5.334 -0.061 1.00 16.66 C ATOM 766 CD LYS A 74 8.718 -6.713 0.199 1.00 50.00 C ATOM 767 CE LYS A 74 9.572 -7.473 1.219 1.00 50.00 C ATOM 768 NZ LYS A 74 10.954 -7.642 0.689 1.00 50.00 N ATOM 0 H LYS A 74 7.518 -2.847 -2.651 1.00 12.50 H new ATOM 0 HA LYS A 74 8.948 -2.648 -0.137 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.407 -4.549 -0.674 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.441 -5.011 -2.011 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.331 -5.444 -0.483 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.440 -4.791 0.878 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.700 -6.604 0.572 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.658 -7.277 -0.732 1.00 50.00 H new ATOM 0 HE2 LYS A 74 9.598 -6.929 2.163 1.00 50.00 H new ATOM 0 HE3 LYS A 74 9.129 -8.448 1.425 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 11.271 -8.619 0.851 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 10.962 -7.441 -0.331 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 11.596 -6.984 1.176 1.00 50.00 H new ATOM 782 N GLU A 75 10.482 -3.483 -2.964 1.00 12.50 N ATOM 783 CA GLU A 75 11.779 -3.544 -3.630 1.00 12.50 C ATOM 784 C GLU A 75 12.397 -2.150 -3.727 1.00 12.50 C ATOM 785 O GLU A 75 13.618 -2.001 -3.694 1.00 12.50 O ATOM 786 CB GLU A 75 11.612 -4.140 -5.030 1.00 50.00 C ATOM 787 CG GLU A 75 10.959 -5.525 -4.920 1.00 50.00 C ATOM 788 CD GLU A 75 10.595 -6.063 -6.305 1.00 50.00 C ATOM 789 OE1 GLU A 75 10.393 -5.262 -7.205 1.00 50.00 O ATOM 790 OE2 GLU A 75 10.517 -7.272 -6.444 1.00 50.00 O ATOM 0 H GLU A 75 9.692 -3.741 -3.555 1.00 12.50 H new ATOM 0 HA GLU A 75 12.445 -4.178 -3.045 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.997 -3.484 -5.646 1.00 50.00 H new ATOM 0 HB3 GLU A 75 12.582 -4.221 -5.521 1.00 50.00 H new ATOM 0 HG2 GLU A 75 11.641 -6.216 -4.424 1.00 50.00 H new ATOM 0 HG3 GLU A 75 10.063 -5.462 -4.302 1.00 50.00 H new ATOM 797 N ILE A 76 11.542 -1.134 -3.830 1.00 16.66 N ATOM 798 CA ILE A 76 12.010 0.244 -3.913 1.00 16.66 C ATOM 799 C ILE A 76 12.686 0.634 -2.601 1.00 16.66 C ATOM 800 O ILE A 76 13.608 1.447 -2.583 1.00 16.66 O ATOM 801 CB ILE A 76 10.834 1.192 -4.198 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.196 0.832 -5.547 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.338 2.637 -4.254 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.820 1.496 -5.661 1.00 50.00 C ATOM 0 H ILE A 76 10.528 -1.240 -3.858 1.00 16.66 H new ATOM 0 HA ILE A 76 12.728 0.326 -4.729 1.00 16.66 H new ATOM 0 HB ILE A 76 10.095 1.091 -3.403 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.838 1.162 -6.364 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.097 -0.250 -5.636 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.502 3.306 -4.456 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.792 2.901 -3.299 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.080 2.733 -5.047 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.370 1.238 -6.620 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.178 1.145 -4.853 1.00 50.00 H new ATOM 0 HD13 ILE A 76 8.931 2.578 -5.592 1.00 50.00 H new ATOM 816 N ALA A 77 12.223 0.032 -1.506 1.00 50.00 N ATOM 817 CA ALA A 77 12.793 0.306 -0.192 1.00 50.00 C ATOM 818 C ALA A 77 14.168 -0.337 -0.083 1.00 50.00 C ATOM 819 O ALA A 77 15.090 0.237 0.498 1.00 50.00 O ATOM 820 CB ALA A 77 11.876 -0.239 0.908 1.00 50.00 C ATOM 0 H ALA A 77 11.459 -0.644 -1.504 1.00 50.00 H new ATOM 0 HA ALA A 77 12.889 1.385 -0.067 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.313 -0.028 1.884 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.899 0.239 0.837 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.763 -1.316 0.787 1.00 50.00 H new ATOM 826 N ASN A 78 14.296 -1.532 -0.656 1.00 50.00 N ATOM 827 CA ASN A 78 15.563 -2.250 -0.632 1.00 50.00 C ATOM 828 C ASN A 78 16.640 -1.436 -1.340 1.00 50.00 C ATOM 829 O ASN A 78 17.727 -1.239 -0.800 1.00 50.00 O ATOM 830 CB ASN A 78 15.406 -3.611 -1.320 1.00 50.00 C ATOM 831 CG ASN A 78 14.422 -4.480 -0.541 1.00 50.00 C ATOM 832 OD1 ASN A 78 14.409 -4.456 0.689 1.00 50.00 O ATOM 833 ND2 ASN A 78 13.594 -5.255 -1.189 1.00 50.00 N ATOM 0 H ASN A 78 13.541 -2.019 -1.139 1.00 50.00 H new ATOM 0 HA ASN A 78 15.860 -2.405 0.405 1.00 50.00 H new ATOM 0 HB2 ASN A 78 15.052 -3.473 -2.341 1.00 50.00 H new ATOM 0 HB3 ASN A 78 16.373 -4.110 -1.383 1.00 50.00 H new ATOM 0 HD21 ASN A 78 12.936 -5.841 -0.675 1.00 50.00 H new ATOM 0 HD22 ASN A 78 13.606 -5.274 -2.209 1.00 50.00 H new ATOM 840 N GLN A 79 16.315 -0.961 -2.546 1.00 25.00 N ATOM 841 CA GLN A 79 17.244 -0.155 -3.345 1.00 25.00 C ATOM 842 C GLN A 79 18.636 -0.786 -3.377 1.00 25.00 C ATOM 843 O GLN A 79 18.986 -1.479 -4.334 1.00 25.00 O ATOM 844 CB GLN A 79 17.330 1.270 -2.779 1.00 25.00 C ATOM 845 CG GLN A 79 16.469 2.216 -3.624 1.00 25.00 C ATOM 846 CD GLN A 79 17.125 2.460 -4.981 1.00 50.00 C ATOM 847 OE1 GLN A 79 18.307 2.794 -5.051 1.00 50.00 O ATOM 848 NE2 GLN A 79 16.421 2.313 -6.071 1.00 50.00 N ATOM 0 H GLN A 79 15.412 -1.121 -2.992 1.00 25.00 H new ATOM 0 HA GLN A 79 16.863 -0.116 -4.365 1.00 25.00 H new ATOM 0 HB2 GLN A 79 16.990 1.281 -1.743 1.00 25.00 H new ATOM 0 HB3 GLN A 79 18.366 1.609 -2.778 1.00 25.00 H new ATOM 0 HG2 GLN A 79 15.476 1.788 -3.764 1.00 25.00 H new ATOM 0 HG3 GLN A 79 16.337 3.163 -3.101 1.00 25.00 H new ATOM 0 HE21 GLN A 79 15.441 2.036 -6.012 1.00 50.00 H new ATOM 0 HE22 GLN A 79 16.851 2.475 -6.982 1.00 50.00 H new ATOM 857 N ARG A 80 19.419 -0.542 -2.325 1.00 25.00 N ATOM 858 CA ARG A 80 20.773 -1.088 -2.227 1.00 25.00 C ATOM 859 C ARG A 80 20.812 -2.529 -2.731 1.00 25.00 C ATOM 860 O ARG A 80 19.897 -3.312 -2.470 1.00 25.00 O ATOM 861 CB ARG A 80 21.249 -1.054 -0.771 1.00 50.00 C ATOM 862 CG ARG A 80 21.167 0.374 -0.221 1.00 50.00 C ATOM 863 CD ARG A 80 21.648 0.385 1.233 1.00 50.00 C ATOM 864 NE ARG A 80 21.359 1.672 1.860 1.00 50.00 N ATOM 865 CZ ARG A 80 20.182 1.918 2.432 1.00 50.00 C ATOM 866 NH1 ARG A 80 19.238 1.017 2.407 1.00 50.00 N ATOM 867 NH2 ARG A 80 19.968 3.067 3.013 1.00 50.00 N ATOM 0 H ARG A 80 19.138 0.030 -1.529 1.00 25.00 H new ATOM 0 HA ARG A 80 21.431 -0.476 -2.844 1.00 25.00 H new ATOM 0 HB2 ARG A 80 20.636 -1.721 -0.165 1.00 50.00 H new ATOM 0 HB3 ARG A 80 22.275 -1.418 -0.707 1.00 50.00 H new ATOM 0 HG2 ARG A 80 21.780 1.044 -0.824 1.00 50.00 H new ATOM 0 HG3 ARG A 80 20.142 0.740 -0.280 1.00 50.00 H new ATOM 0 HD2 ARG A 80 21.159 -0.415 1.790 1.00 50.00 H new ATOM 0 HD3 ARG A 80 22.720 0.189 1.269 1.00 50.00 H new ATOM 0 HE ARG A 80 22.075 2.399 1.860 1.00 50.00 H new ATOM 0 HH11 ARG A 80 19.401 0.121 1.948 1.00 50.00 H new ATOM 0 HH12 ARG A 80 18.338 1.209 2.846 1.00 50.00 H new ATOM 0 HH21 ARG A 80 20.702 3.775 3.028 1.00 50.00 H new ATOM 0 HH22 ARG A 80 19.067 3.257 3.452 1.00 50.00 H new ATOM 881 N SER A 81 21.876 -2.871 -3.453 1.00 25.00 N ATOM 882 CA SER A 81 22.026 -4.218 -3.992 1.00 25.00 C ATOM 883 C SER A 81 23.218 -4.924 -3.355 1.00 25.00 C ATOM 884 O SER A 81 24.227 -4.294 -3.034 1.00 25.00 O ATOM 885 CB SER A 81 22.220 -4.153 -5.507 1.00 50.00 C ATOM 886 OG SER A 81 22.271 -5.473 -6.031 1.00 50.00 O ATOM 0 H SER A 81 22.643 -2.237 -3.677 1.00 25.00 H new ATOM 0 HA SER A 81 21.122 -4.782 -3.763 1.00 25.00 H new ATOM 0 HB2 SER A 81 21.402 -3.598 -5.966 1.00 50.00 H new ATOM 0 HB3 SER A 81 23.140 -3.619 -5.745 1.00 50.00 H new ATOM 0 HG SER A 81 22.394 -5.435 -7.003 1.00 50.00 H new ATOM 892 N LYS A 82 23.091 -6.236 -3.178 1.00 50.00 N ATOM 893 CA LYS A 82 24.159 -7.034 -2.581 1.00 50.00 C ATOM 894 C LYS A 82 24.427 -8.276 -3.426 1.00 50.00 C ATOM 895 O LYS A 82 23.503 -9.019 -3.762 1.00 50.00 O ATOM 896 CB LYS A 82 23.769 -7.450 -1.159 1.00 50.00 C ATOM 897 CG LYS A 82 24.944 -8.175 -0.494 1.00 50.00 C ATOM 898 CD LYS A 82 24.588 -8.514 0.958 1.00 50.00 C ATOM 899 CE LYS A 82 23.489 -9.582 0.986 1.00 50.00 C ATOM 900 NZ LYS A 82 23.552 -10.324 2.275 1.00 50.00 N ATOM 0 H LYS A 82 22.261 -6.769 -3.439 1.00 50.00 H new ATOM 0 HA LYS A 82 25.066 -6.430 -2.543 1.00 50.00 H new ATOM 0 HB2 LYS A 82 23.493 -6.572 -0.575 1.00 50.00 H new ATOM 0 HB3 LYS A 82 22.896 -8.101 -1.187 1.00 50.00 H new ATOM 0 HG2 LYS A 82 25.179 -9.087 -1.043 1.00 50.00 H new ATOM 0 HG3 LYS A 82 25.834 -7.547 -0.523 1.00 50.00 H new ATOM 0 HD2 LYS A 82 25.472 -8.874 1.484 1.00 50.00 H new ATOM 0 HD3 LYS A 82 24.250 -7.618 1.478 1.00 50.00 H new ATOM 0 HE2 LYS A 82 22.511 -9.116 0.870 1.00 50.00 H new ATOM 0 HE3 LYS A 82 23.615 -10.271 0.151 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 22.807 -11.049 2.295 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 24.482 -10.781 2.368 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 23.412 -9.661 3.064 1.00 50.00 H new ATOM 914 N SER A 83 25.696 -8.492 -3.765 1.00 50.00 N ATOM 915 CA SER A 83 26.082 -9.647 -4.572 1.00 50.00 C ATOM 916 C SER A 83 26.738 -10.718 -3.703 1.00 50.00 C ATOM 917 O SER A 83 27.497 -10.354 -2.818 1.00 0.00 O ATOM 918 CB SER A 83 27.053 -9.212 -5.674 1.00 50.00 C ATOM 919 OG SER A 83 28.244 -8.710 -5.082 1.00 50.00 O ATOM 0 H SER A 83 26.471 -7.886 -3.495 1.00 50.00 H new ATOM 0 HA SER A 83 25.183 -10.067 -5.024 1.00 50.00 H new ATOM 0 HB2 SER A 83 27.284 -10.056 -6.324 1.00 50.00 H new ATOM 0 HB3 SER A 83 26.593 -8.446 -6.298 1.00 50.00 H new ATOM 0 HG SER A 83 28.867 -8.433 -5.786 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 4.952 2.412 -2.159 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -5.839 0.575 -6.490 1.00 12.50 ZN