USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.803 (180deg=0.17) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -3.44! C(o=-3.4!,f=-6.3!) USER MOD Single : A 10 HIS : no HD1:sc= -0.899 X(o=-0.9,f=-1.2) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -9.11! C(o=-9.1!,f=-12!) USER MOD Single : A 16 TYR OH : rot -170:sc= 1.28 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -9.61! C(o=-9.6!,f=-7.5!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -5.77! K(o=-5.8!,f=-4.7) USER MOD Single : A 38 SER OG : rot 54:sc= 0.39 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.094 -0.052 -0.141 1.00 0.00 N ATOM 2 CA CYS A 1 1.975 -0.148 -1.299 1.00 0.00 C ATOM 3 C CYS A 1 2.693 -1.494 -1.326 1.00 0.00 C ATOM 4 O CYS A 1 2.940 -2.099 -0.282 1.00 0.00 O ATOM 5 CB CYS A 1 3.000 0.989 -1.281 1.00 0.00 C ATOM 6 SG CYS A 1 3.638 1.389 0.377 1.00 0.00 S ATOM 0 H1 CYS A 1 0.207 0.416 -0.417 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.885 -1.006 0.216 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.560 0.503 0.605 1.00 0.00 H new ATOM 0 HA CYS A 1 1.364 -0.064 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.837 0.719 -1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.544 1.882 -1.708 1.00 0.00 H new ATOM 11 N TYR A 2 3.024 -1.957 -2.526 1.00 0.00 N ATOM 12 CA TYR A 2 3.712 -3.232 -2.690 1.00 0.00 C ATOM 13 C TYR A 2 5.220 -3.062 -2.537 1.00 0.00 C ATOM 14 O TYR A 2 5.765 -1.968 -2.680 1.00 0.00 O ATOM 15 CB TYR A 2 3.392 -3.835 -4.059 1.00 0.00 C ATOM 16 CG TYR A 2 2.691 -5.173 -3.983 1.00 0.00 C ATOM 17 CD1 TYR A 2 3.109 -6.244 -4.763 1.00 0.00 C ATOM 18 CD2 TYR A 2 1.610 -5.366 -3.131 1.00 0.00 C ATOM 19 CE1 TYR A 2 2.472 -7.468 -4.697 1.00 0.00 C ATOM 20 CE2 TYR A 2 0.967 -6.586 -3.058 1.00 0.00 C ATOM 21 CZ TYR A 2 1.402 -7.634 -3.843 1.00 0.00 C ATOM 22 OH TYR A 2 0.763 -8.851 -3.774 1.00 0.00 O ATOM 0 H TYR A 2 2.827 -1.469 -3.400 1.00 0.00 H new ATOM 0 HA TYR A 2 3.360 -3.908 -1.911 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.766 -3.138 -4.616 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.319 -3.951 -4.621 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.947 -6.117 -5.433 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.267 -4.548 -2.515 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.810 -8.290 -5.311 1.00 0.00 H new ATOM 0 HE2 TYR A 2 0.129 -6.719 -2.390 1.00 0.00 H new ATOM 0 HH TYR A 2 0.032 -8.800 -3.124 1.00 0.00 H new ATOM 32 N PRO A 3 5.912 -4.172 -2.238 1.00 0.00 N ATOM 33 CA PRO A 3 7.367 -4.173 -2.059 1.00 0.00 C ATOM 34 C PRO A 3 8.112 -3.943 -3.369 1.00 0.00 C ATOM 35 O PRO A 3 8.604 -4.886 -3.988 1.00 0.00 O ATOM 36 CB PRO A 3 7.656 -5.575 -1.518 1.00 0.00 C ATOM 37 CG PRO A 3 6.529 -6.413 -2.015 1.00 0.00 C ATOM 38 CD PRO A 3 5.327 -5.510 -2.052 1.00 0.00 C ATOM 0 HA PRO A 3 7.698 -3.370 -1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.615 -5.948 -1.877 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.701 -5.578 -0.429 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.747 -6.813 -3.005 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.357 -7.265 -1.358 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.653 -5.771 -2.868 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.749 -5.572 -1.130 1.00 0.00 H new ATOM 46 N GLY A 4 8.192 -2.683 -3.786 1.00 0.00 N ATOM 47 CA GLY A 4 8.880 -2.352 -5.021 1.00 0.00 C ATOM 48 C GLY A 4 8.134 -1.319 -5.841 1.00 0.00 C ATOM 49 O GLY A 4 8.577 -0.942 -6.925 1.00 0.00 O ATOM 0 H GLY A 4 7.793 -1.886 -3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.877 -1.976 -4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.011 -3.257 -5.614 1.00 0.00 H new ATOM 53 N GLN A 5 6.998 -0.863 -5.324 1.00 0.00 N ATOM 54 CA GLN A 5 6.188 0.131 -6.018 1.00 0.00 C ATOM 55 C GLN A 5 6.815 1.517 -5.908 1.00 0.00 C ATOM 56 O GLN A 5 7.568 1.813 -4.981 1.00 0.00 O ATOM 57 CB GLN A 5 4.769 0.153 -5.446 1.00 0.00 C ATOM 58 CG GLN A 5 4.032 -1.168 -5.595 1.00 0.00 C ATOM 59 CD GLN A 5 2.527 -1.010 -5.508 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.015 -0.296 -4.645 1.00 0.00 O ATOM 61 NE2 GLN A 5 1.809 -1.677 -6.403 1.00 0.00 N ATOM 0 H GLN A 5 6.618 -1.166 -4.427 1.00 0.00 H new ATOM 0 HA GLN A 5 6.143 -0.145 -7.072 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.816 0.416 -4.389 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.198 0.936 -5.944 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.291 -1.618 -6.553 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.367 -1.856 -4.819 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.275 -2.257 -7.101 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.791 -1.609 -6.393 1.00 0.00 H new ATOM 70 N PRO A 6 6.498 2.389 -6.877 1.00 0.00 N ATOM 71 CA PRO A 6 7.019 3.758 -6.912 1.00 0.00 C ATOM 72 C PRO A 6 6.437 4.628 -5.804 1.00 0.00 C ATOM 73 O PRO A 6 5.228 4.852 -5.747 1.00 0.00 O ATOM 74 CB PRO A 6 6.576 4.272 -8.284 1.00 0.00 C ATOM 75 CG PRO A 6 5.374 3.460 -8.623 1.00 0.00 C ATOM 76 CD PRO A 6 5.605 2.104 -8.014 1.00 0.00 C ATOM 0 HA PRO A 6 8.098 3.787 -6.759 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.339 5.335 -8.251 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.363 4.144 -9.028 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.469 3.918 -8.224 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.245 3.386 -9.703 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.672 1.646 -7.687 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.065 1.417 -8.724 1.00 0.00 H new ATOM 84 N GLY A 7 7.305 5.117 -4.923 1.00 0.00 N ATOM 85 CA GLY A 7 6.857 5.958 -3.828 1.00 0.00 C ATOM 86 C GLY A 7 6.842 5.224 -2.502 1.00 0.00 C ATOM 87 O GLY A 7 6.438 5.780 -1.480 1.00 0.00 O ATOM 0 H GLY A 7 8.310 4.946 -4.948 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.510 6.827 -3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.856 6.330 -4.045 1.00 0.00 H new ATOM 91 N CYS A 8 7.281 3.970 -2.517 1.00 0.00 N ATOM 92 CA CYS A 8 7.314 3.156 -1.307 1.00 0.00 C ATOM 93 C CYS A 8 8.643 2.415 -1.188 1.00 0.00 C ATOM 94 O CYS A 8 9.311 2.152 -2.186 1.00 0.00 O ATOM 95 CB CYS A 8 6.157 2.155 -1.308 1.00 0.00 C ATOM 96 SG CYS A 8 5.576 1.689 0.354 1.00 0.00 S ATOM 0 H CYS A 8 7.619 3.495 -3.354 1.00 0.00 H new ATOM 0 HA CYS A 8 7.209 3.820 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.323 2.580 -1.867 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.470 1.255 -1.838 1.00 0.00 H new ATOM 101 N GLY A 9 9.018 2.080 0.043 1.00 0.00 N ATOM 102 CA GLY A 9 10.264 1.372 0.272 1.00 0.00 C ATOM 103 C GLY A 9 10.352 0.789 1.668 1.00 0.00 C ATOM 104 O GLY A 9 9.419 0.914 2.461 1.00 0.00 O ATOM 0 H GLY A 9 8.481 2.286 0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.362 0.570 -0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.100 2.053 0.113 1.00 0.00 H new ATOM 108 N HIS A 10 11.476 0.147 1.970 1.00 0.00 N ATOM 109 CA HIS A 10 11.682 -0.460 3.281 1.00 0.00 C ATOM 110 C HIS A 10 11.820 0.610 4.359 1.00 0.00 C ATOM 111 O HIS A 10 12.723 1.446 4.307 1.00 0.00 O ATOM 112 CB HIS A 10 12.926 -1.349 3.265 1.00 0.00 C ATOM 113 CG HIS A 10 13.541 -1.542 4.617 1.00 0.00 C ATOM 114 ND1 HIS A 10 14.755 -0.995 4.976 1.00 0.00 N ATOM 115 CD2 HIS A 10 13.103 -2.225 5.700 1.00 0.00 C ATOM 116 CE1 HIS A 10 15.037 -1.334 6.221 1.00 0.00 C ATOM 117 NE2 HIS A 10 14.050 -2.081 6.683 1.00 0.00 N ATOM 0 H HIS A 10 12.258 0.033 1.325 1.00 0.00 H new ATOM 0 HA HIS A 10 10.810 -1.073 3.512 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.661 -2.323 2.853 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.667 -0.911 2.597 1.00 0.00 H new ATOM 0 HD2 HIS A 10 12.180 -2.780 5.777 1.00 0.00 H new ATOM 0 HE1 HIS A 10 15.923 -1.049 6.768 1.00 0.00 H new ATOM 0 HE2 HIS A 10 14.000 -2.485 7.618 1.00 0.00 H new ATOM 125 N CYS A 11 10.920 0.580 5.335 1.00 0.00 N ATOM 126 CA CYS A 11 10.940 1.547 6.426 1.00 0.00 C ATOM 127 C CYS A 11 12.208 1.398 7.262 1.00 0.00 C ATOM 128 O CYS A 11 12.936 0.413 7.134 1.00 0.00 O ATOM 129 CB CYS A 11 9.706 1.371 7.314 1.00 0.00 C ATOM 130 SG CYS A 11 9.723 -0.149 8.317 1.00 0.00 S ATOM 0 H CYS A 11 10.166 -0.105 5.393 1.00 0.00 H new ATOM 0 HA CYS A 11 10.928 2.547 5.992 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.624 2.231 7.978 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.816 1.368 6.685 1.00 0.00 H new ATOM 135 N SER A 12 12.465 2.382 8.117 1.00 0.00 N ATOM 136 CA SER A 12 13.646 2.363 8.972 1.00 0.00 C ATOM 137 C SER A 12 13.423 3.203 10.226 1.00 0.00 C ATOM 138 O SER A 12 12.676 4.181 10.206 1.00 0.00 O ATOM 139 CB SER A 12 14.864 2.883 8.206 1.00 0.00 C ATOM 140 OG SER A 12 15.837 1.865 8.044 1.00 0.00 O ATOM 0 H SER A 12 11.871 3.203 8.236 1.00 0.00 H new ATOM 0 HA SER A 12 13.829 1.332 9.275 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.553 3.252 7.229 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.301 3.726 8.741 1.00 0.00 H new ATOM 0 HG SER A 12 16.605 2.222 7.550 1.00 0.00 H new ATOM 146 N ARG A 13 14.076 2.813 11.316 1.00 0.00 N ATOM 147 CA ARG A 13 13.949 3.528 12.580 1.00 0.00 C ATOM 148 C ARG A 13 13.954 5.037 12.354 1.00 0.00 C ATOM 149 O ARG A 13 14.616 5.552 11.453 1.00 0.00 O ATOM 150 CB ARG A 13 15.086 3.140 13.526 1.00 0.00 C ATOM 151 CG ARG A 13 15.095 1.665 13.896 1.00 0.00 C ATOM 152 CD ARG A 13 16.145 1.363 14.954 1.00 0.00 C ATOM 153 NE ARG A 13 16.397 -0.070 15.080 1.00 0.00 N ATOM 154 CZ ARG A 13 17.065 -0.781 14.178 1.00 0.00 C ATOM 155 NH1 ARG A 13 17.546 -0.194 13.091 1.00 0.00 N ATOM 156 NH2 ARG A 13 17.255 -2.081 14.364 1.00 0.00 N ATOM 0 H ARG A 13 14.698 2.006 11.349 1.00 0.00 H new ATOM 0 HA ARG A 13 12.997 3.249 13.032 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.038 3.395 13.060 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.008 3.734 14.437 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.111 1.375 14.265 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.291 1.067 13.006 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.074 1.874 14.699 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.816 1.759 15.915 1.00 0.00 H new ATOM 0 HE ARG A 13 16.041 -0.551 15.906 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.404 0.806 12.946 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.059 -0.742 12.400 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.888 -2.536 15.200 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.768 -2.626 13.671 1.00 0.00 H new ATOM 170 N PRO A 14 13.197 5.763 13.189 1.00 0.00 N ATOM 171 CA PRO A 14 12.403 5.161 14.265 1.00 0.00 C ATOM 172 C PRO A 14 11.220 4.359 13.733 1.00 0.00 C ATOM 173 O PRO A 14 10.317 3.996 14.485 1.00 0.00 O ATOM 174 CB PRO A 14 11.914 6.370 15.065 1.00 0.00 C ATOM 175 CG PRO A 14 11.913 7.495 14.088 1.00 0.00 C ATOM 176 CD PRO A 14 13.056 7.228 13.149 1.00 0.00 C ATOM 0 HA PRO A 14 12.985 4.452 14.853 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.918 6.198 15.472 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.572 6.579 15.909 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.967 7.542 13.548 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.039 8.452 14.594 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.839 7.583 12.142 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.968 7.728 13.474 1.00 0.00 H new ATOM 184 N ASN A 15 11.233 4.086 12.432 1.00 0.00 N ATOM 185 CA ASN A 15 10.160 3.327 11.800 1.00 0.00 C ATOM 186 C ASN A 15 10.392 1.827 11.952 1.00 0.00 C ATOM 187 O ASN A 15 11.530 1.358 11.917 1.00 0.00 O ATOM 188 CB ASN A 15 10.054 3.691 10.318 1.00 0.00 C ATOM 189 CG ASN A 15 10.336 5.159 10.061 1.00 0.00 C ATOM 190 OD1 ASN A 15 10.082 6.009 10.914 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.863 5.462 8.881 1.00 0.00 N ATOM 0 H ASN A 15 11.974 4.379 11.795 1.00 0.00 H new ATOM 0 HA ASN A 15 9.225 3.584 12.298 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.756 3.084 9.747 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.055 3.447 9.958 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.074 6.433 8.651 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.057 4.724 8.204 1.00 0.00 H new ATOM 198 N TYR A 16 9.307 1.080 12.121 1.00 0.00 N ATOM 199 CA TYR A 16 9.392 -0.367 12.280 1.00 0.00 C ATOM 200 C TYR A 16 8.222 -1.061 11.590 1.00 0.00 C ATOM 201 O TYR A 16 7.389 -0.414 10.954 1.00 0.00 O ATOM 202 CB TYR A 16 9.416 -0.737 13.764 1.00 0.00 C ATOM 203 CG TYR A 16 8.068 -0.622 14.438 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.566 0.615 14.826 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.295 -1.750 14.689 1.00 0.00 C ATOM 206 CE1 TYR A 16 6.335 0.725 15.443 1.00 0.00 C ATOM 207 CE2 TYR A 16 6.063 -1.649 15.304 1.00 0.00 C ATOM 208 CZ TYR A 16 5.587 -0.410 15.679 1.00 0.00 C ATOM 209 OH TYR A 16 4.360 -0.305 16.293 1.00 0.00 O ATOM 0 H TYR A 16 8.358 1.452 12.151 1.00 0.00 H new ATOM 0 HA TYR A 16 10.317 -0.705 11.813 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.779 -1.759 13.869 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.127 -0.091 14.279 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.149 1.506 14.642 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.665 -2.722 14.398 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.960 1.694 15.739 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.475 -2.536 15.490 1.00 0.00 H new ATOM 0 HH TYR A 16 4.034 -1.199 16.528 1.00 0.00 H new ATOM 219 N CYS A 17 8.166 -2.382 11.720 1.00 0.00 N ATOM 220 CA CYS A 17 7.100 -3.167 11.110 1.00 0.00 C ATOM 221 C CYS A 17 5.890 -3.252 12.036 1.00 0.00 C ATOM 222 O CYS A 17 6.026 -3.536 13.226 1.00 0.00 O ATOM 223 CB CYS A 17 7.600 -4.573 10.775 1.00 0.00 C ATOM 224 SG CYS A 17 8.217 -4.757 9.071 1.00 0.00 S ATOM 0 H CYS A 17 8.847 -2.932 12.243 1.00 0.00 H new ATOM 0 HA CYS A 17 6.797 -2.669 10.189 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.397 -4.838 11.469 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.789 -5.283 10.935 1.00 0.00 H new ATOM 229 N GLU A 18 4.707 -3.005 11.480 1.00 0.00 N ATOM 230 CA GLU A 18 3.474 -3.054 12.257 1.00 0.00 C ATOM 231 C GLU A 18 2.306 -3.523 11.394 1.00 0.00 C ATOM 232 O GLU A 18 1.928 -2.860 10.428 1.00 0.00 O ATOM 233 CB GLU A 18 3.164 -1.678 12.850 1.00 0.00 C ATOM 234 CG GLU A 18 2.295 -1.735 14.096 1.00 0.00 C ATOM 235 CD GLU A 18 2.641 -2.905 14.996 1.00 0.00 C ATOM 236 OE1 GLU A 18 3.357 -2.692 15.997 1.00 0.00 O ATOM 237 OE2 GLU A 18 2.196 -4.034 14.699 1.00 0.00 O ATOM 0 H GLU A 18 4.577 -2.769 10.496 1.00 0.00 H new ATOM 0 HA GLU A 18 3.614 -3.768 13.068 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.101 -1.177 13.093 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.664 -1.071 12.096 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.407 -0.806 14.655 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.248 -1.806 13.801 1.00 0.00 H new ATOM 244 N GLY A 19 1.738 -4.671 11.749 1.00 0.00 N ATOM 245 CA GLY A 19 0.620 -5.210 10.997 1.00 0.00 C ATOM 246 C GLY A 19 -0.689 -4.523 11.333 1.00 0.00 C ATOM 247 O GLY A 19 -1.644 -4.580 10.559 1.00 0.00 O ATOM 0 H GLY A 19 2.032 -5.238 12.544 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.819 -5.105 9.930 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.530 -6.277 11.201 1.00 0.00 H new ATOM 251 N ALA A 20 -0.734 -3.873 12.492 1.00 0.00 N ATOM 252 CA ALA A 20 -1.935 -3.173 12.928 1.00 0.00 C ATOM 253 C ALA A 20 -1.618 -1.737 13.331 1.00 0.00 C ATOM 254 O ALA A 20 -0.601 -1.178 12.920 1.00 0.00 O ATOM 255 CB ALA A 20 -2.588 -3.915 14.085 1.00 0.00 C ATOM 0 H ALA A 20 0.048 -3.817 13.145 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.632 -3.143 12.090 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.484 -3.381 14.400 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.859 -4.921 13.765 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.889 -3.975 14.919 1.00 0.00 H new ATOM 261 N ARG A 21 -2.494 -1.145 14.136 1.00 0.00 N ATOM 262 CA ARG A 21 -2.308 0.227 14.592 1.00 0.00 C ATOM 263 C ARG A 21 -1.054 0.347 15.453 1.00 0.00 C ATOM 264 O ARG A 21 -0.859 -0.421 16.396 1.00 0.00 O ATOM 265 CB ARG A 21 -3.530 0.694 15.384 1.00 0.00 C ATOM 266 CG ARG A 21 -4.852 0.235 14.791 1.00 0.00 C ATOM 267 CD ARG A 21 -5.728 1.415 14.402 1.00 0.00 C ATOM 268 NE ARG A 21 -6.795 1.025 13.484 1.00 0.00 N ATOM 269 CZ ARG A 21 -7.791 1.830 13.130 1.00 0.00 C ATOM 270 NH1 ARG A 21 -7.855 3.063 13.613 1.00 0.00 N ATOM 271 NH2 ARG A 21 -8.725 1.403 12.289 1.00 0.00 N ATOM 0 H ARG A 21 -3.340 -1.594 14.486 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.188 0.862 13.715 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.452 0.325 16.407 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.524 1.783 15.437 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.663 -0.384 13.914 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.379 -0.388 15.513 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.164 1.854 15.299 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.113 2.185 13.937 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.774 0.083 13.093 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.138 3.396 14.258 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.621 3.679 13.339 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.679 0.456 11.914 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.489 2.022 12.018 1.00 0.00 H new ATOM 285 N CYS A 22 -0.206 1.316 15.123 1.00 0.00 N ATOM 286 CA CYS A 22 1.029 1.537 15.865 1.00 0.00 C ATOM 287 C CYS A 22 0.747 1.705 17.355 1.00 0.00 C ATOM 288 O CYS A 22 -0.382 1.988 17.754 1.00 0.00 O ATOM 289 CB CYS A 22 1.755 2.773 15.330 1.00 0.00 C ATOM 290 SG CYS A 22 1.749 2.911 13.513 1.00 0.00 S ATOM 0 H CYS A 22 -0.352 1.961 14.346 1.00 0.00 H new ATOM 0 HA CYS A 22 1.665 0.662 15.730 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.292 3.665 15.753 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.788 2.754 15.679 1.00 0.00 H new ATOM 295 N GLU A 23 1.781 1.529 18.171 1.00 0.00 N ATOM 296 CA GLU A 23 1.643 1.660 19.617 1.00 0.00 C ATOM 297 C GLU A 23 1.502 3.125 20.019 1.00 0.00 C ATOM 298 O GLU A 23 1.858 4.026 19.259 1.00 0.00 O ATOM 299 CB GLU A 23 2.849 1.039 20.325 1.00 0.00 C ATOM 300 CG GLU A 23 3.587 0.012 19.483 1.00 0.00 C ATOM 301 CD GLU A 23 4.553 -0.825 20.298 1.00 0.00 C ATOM 302 OE1 GLU A 23 5.187 -0.270 21.220 1.00 0.00 O ATOM 303 OE2 GLU A 23 4.676 -2.035 20.015 1.00 0.00 O ATOM 0 H GLU A 23 2.723 1.296 17.856 1.00 0.00 H new ATOM 0 HA GLU A 23 0.740 1.129 19.920 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.542 1.832 20.606 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.514 0.566 21.248 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.863 -0.644 18.999 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.134 0.523 18.691 1.00 0.00 H new ATOM 310 N SER A 24 0.981 3.356 21.220 1.00 0.00 N ATOM 311 CA SER A 24 0.788 4.711 21.722 1.00 0.00 C ATOM 312 C SER A 24 2.105 5.482 21.725 1.00 0.00 C ATOM 313 O SER A 24 2.774 5.585 22.752 1.00 0.00 O ATOM 314 CB SER A 24 0.201 4.676 23.135 1.00 0.00 C ATOM 315 OG SER A 24 -1.215 4.690 23.099 1.00 0.00 O ATOM 0 H SER A 24 0.685 2.622 21.863 1.00 0.00 H new ATOM 0 HA SER A 24 0.090 5.221 21.059 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.546 3.781 23.653 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.562 5.533 23.704 1.00 0.00 H new ATOM 0 HG SER A 24 -1.566 4.665 24.014 1.00 0.00 H new ATOM 321 N GLY A 25 2.471 6.021 20.566 1.00 0.00 N ATOM 322 CA GLY A 25 3.706 6.775 20.456 1.00 0.00 C ATOM 323 C GLY A 25 4.159 6.938 19.019 1.00 0.00 C ATOM 324 O GLY A 25 4.679 7.987 18.639 1.00 0.00 O ATOM 0 H GLY A 25 1.934 5.949 19.702 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.569 7.759 20.904 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.487 6.272 21.025 1.00 0.00 H new ATOM 328 N PHE A 26 3.964 5.896 18.217 1.00 0.00 N ATOM 329 CA PHE A 26 4.359 5.927 16.813 1.00 0.00 C ATOM 330 C PHE A 26 3.179 6.307 15.924 1.00 0.00 C ATOM 331 O PHE A 26 2.069 6.531 16.408 1.00 0.00 O ATOM 332 CB PHE A 26 4.916 4.567 16.388 1.00 0.00 C ATOM 333 CG PHE A 26 6.166 4.175 17.123 1.00 0.00 C ATOM 334 CD1 PHE A 26 6.169 4.068 18.505 1.00 0.00 C ATOM 335 CD2 PHE A 26 7.338 3.913 16.433 1.00 0.00 C ATOM 336 CE1 PHE A 26 7.317 3.707 19.184 1.00 0.00 C ATOM 337 CE2 PHE A 26 8.489 3.551 17.107 1.00 0.00 C ATOM 338 CZ PHE A 26 8.479 3.449 18.484 1.00 0.00 C ATOM 0 H PHE A 26 3.535 5.020 18.515 1.00 0.00 H new ATOM 0 HA PHE A 26 5.136 6.682 16.697 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.154 3.804 16.551 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.124 4.587 15.318 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.263 4.269 19.058 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.353 3.992 15.356 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.305 3.627 20.261 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.396 3.348 16.557 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.378 3.168 19.012 1.00 0.00 H new ATOM 348 N HIS A 27 3.426 6.376 14.620 1.00 0.00 N ATOM 349 CA HIS A 27 2.385 6.728 13.662 1.00 0.00 C ATOM 350 C HIS A 27 2.462 5.840 12.424 1.00 0.00 C ATOM 351 O HIS A 27 3.533 5.655 11.846 1.00 0.00 O ATOM 352 CB HIS A 27 2.510 8.198 13.257 1.00 0.00 C ATOM 353 CG HIS A 27 3.926 8.678 13.177 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.562 9.322 14.218 1.00 0.00 N ATOM 355 CD2 HIS A 27 4.831 8.604 12.173 1.00 0.00 C ATOM 356 CE1 HIS A 27 5.796 9.625 13.856 1.00 0.00 C ATOM 357 NE2 HIS A 27 5.985 9.200 12.620 1.00 0.00 N ATOM 0 H HIS A 27 4.338 6.193 14.203 1.00 0.00 H new ATOM 0 HA HIS A 27 1.418 6.571 14.141 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.031 8.342 12.289 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.967 8.812 13.975 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.675 8.159 11.201 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.526 10.134 14.467 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.848 9.298 12.084 1.00 0.00 H new ATOM 365 N ASP A 28 1.320 5.291 12.023 1.00 0.00 N ATOM 366 CA ASP A 28 1.258 4.422 10.854 1.00 0.00 C ATOM 367 C ASP A 28 1.705 5.166 9.600 1.00 0.00 C ATOM 368 O ASP A 28 1.049 6.110 9.158 1.00 0.00 O ATOM 369 CB ASP A 28 -0.162 3.886 10.666 1.00 0.00 C ATOM 370 CG ASP A 28 -0.365 3.250 9.304 1.00 0.00 C ATOM 371 OD1 ASP A 28 -1.529 3.155 8.861 1.00 0.00 O ATOM 372 OD2 ASP A 28 0.640 2.849 8.682 1.00 0.00 O ATOM 0 H ASP A 28 0.425 5.433 12.491 1.00 0.00 H new ATOM 0 HA ASP A 28 1.935 3.584 11.018 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.376 3.151 11.442 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.875 4.701 10.793 1.00 0.00 H new ATOM 377 N CYS A 29 2.825 4.735 9.030 1.00 0.00 N ATOM 378 CA CYS A 29 3.362 5.360 7.827 1.00 0.00 C ATOM 379 C CYS A 29 3.425 4.360 6.676 1.00 0.00 C ATOM 380 O CYS A 29 4.225 4.509 5.754 1.00 0.00 O ATOM 381 CB CYS A 29 4.756 5.928 8.101 1.00 0.00 C ATOM 382 SG CYS A 29 5.837 4.816 9.056 1.00 0.00 S ATOM 0 H CYS A 29 3.379 3.954 9.382 1.00 0.00 H new ATOM 0 HA CYS A 29 2.695 6.174 7.542 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.237 6.156 7.150 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.653 6.869 8.641 1.00 0.00 H new ATOM 387 N GLY A 30 2.575 3.340 6.738 1.00 0.00 N ATOM 388 CA GLY A 30 2.550 2.330 5.696 1.00 0.00 C ATOM 389 C GLY A 30 2.348 2.926 4.317 1.00 0.00 C ATOM 390 O GLY A 30 2.510 2.240 3.308 1.00 0.00 O ATOM 0 H GLY A 30 1.903 3.195 7.491 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.485 1.771 5.713 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.750 1.619 5.902 1.00 0.00 H new ATOM 394 N SER A 31 1.991 4.205 4.273 1.00 0.00 N ATOM 395 CA SER A 31 1.761 4.892 3.007 1.00 0.00 C ATOM 396 C SER A 31 2.865 4.567 2.005 1.00 0.00 C ATOM 397 O SER A 31 2.643 3.846 1.032 1.00 0.00 O ATOM 398 CB SER A 31 1.687 6.404 3.228 1.00 0.00 C ATOM 399 OG SER A 31 1.465 7.088 2.007 1.00 0.00 O ATOM 0 H SER A 31 1.855 4.787 5.099 1.00 0.00 H new ATOM 0 HA SER A 31 0.811 4.545 2.601 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.884 6.633 3.928 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.614 6.754 3.681 1.00 0.00 H new ATOM 0 HG SER A 31 1.420 8.052 2.176 1.00 0.00 H new ATOM 405 N ASP A 32 4.055 5.105 2.250 1.00 0.00 N ATOM 406 CA ASP A 32 5.195 4.872 1.371 1.00 0.00 C ATOM 407 C ASP A 32 6.216 3.956 2.036 1.00 0.00 C ATOM 408 O ASP A 32 7.417 4.057 1.780 1.00 0.00 O ATOM 409 CB ASP A 32 5.853 6.200 0.992 1.00 0.00 C ATOM 410 CG ASP A 32 5.891 7.178 2.149 1.00 0.00 C ATOM 411 OD1 ASP A 32 5.543 8.359 1.941 1.00 0.00 O ATOM 412 OD2 ASP A 32 6.269 6.762 3.265 1.00 0.00 O ATOM 0 H ASP A 32 4.255 5.705 3.050 1.00 0.00 H new ATOM 0 HA ASP A 32 4.831 4.384 0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.869 6.013 0.645 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.309 6.647 0.160 1.00 0.00 H new ATOM 417 N HIS A 33 5.732 3.061 2.892 1.00 0.00 N ATOM 418 CA HIS A 33 6.604 2.126 3.595 1.00 0.00 C ATOM 419 C HIS A 33 5.887 0.805 3.854 1.00 0.00 C ATOM 420 O HIS A 33 4.841 0.772 4.504 1.00 0.00 O ATOM 421 CB HIS A 33 7.075 2.732 4.918 1.00 0.00 C ATOM 422 CG HIS A 33 7.691 4.089 4.769 1.00 0.00 C ATOM 423 ND1 HIS A 33 7.228 5.203 5.436 1.00 0.00 N ATOM 424 CD2 HIS A 33 8.742 4.507 4.026 1.00 0.00 C ATOM 425 CE1 HIS A 33 7.965 6.249 5.108 1.00 0.00 C ATOM 426 NE2 HIS A 33 8.892 5.853 4.254 1.00 0.00 N ATOM 0 H HIS A 33 4.742 2.964 3.115 1.00 0.00 H new ATOM 0 HA HIS A 33 7.471 1.931 2.964 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.227 2.800 5.600 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.801 2.061 5.378 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.350 3.896 3.375 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.832 7.256 5.475 1.00 0.00 H new ATOM 0 HE2 HIS A 33 9.604 6.450 3.832 1.00 0.00 H new ATOM 434 N TRP A 34 6.454 -0.281 3.342 1.00 0.00 N ATOM 435 CA TRP A 34 5.868 -1.605 3.517 1.00 0.00 C ATOM 436 C TRP A 34 6.812 -2.521 4.288 1.00 0.00 C ATOM 437 O TRP A 34 7.970 -2.176 4.527 1.00 0.00 O ATOM 438 CB TRP A 34 5.536 -2.222 2.157 1.00 0.00 C ATOM 439 CG TRP A 34 6.471 -1.795 1.067 1.00 0.00 C ATOM 440 CD1 TRP A 34 6.149 -1.100 -0.064 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.881 -2.037 1.003 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.273 -0.895 -0.827 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.349 -1.459 -0.194 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.794 -2.683 1.841 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.688 -1.511 -0.571 1.00 0.00 C ATOM 446 CZ3 TRP A 34 10.123 -2.733 1.465 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.560 -2.150 0.269 1.00 0.00 C ATOM 0 H TRP A 34 7.319 -0.271 2.802 1.00 0.00 H new ATOM 0 HA TRP A 34 4.949 -1.495 4.092 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.562 -3.308 2.243 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.518 -1.948 1.881 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.156 -0.761 -0.321 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.302 -0.403 -1.720 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.467 -3.135 2.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.027 -1.063 -1.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.837 -3.230 2.105 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.606 -2.206 0.004 1.00 0.00 H new ATOM 458 N CYS A 35 6.312 -3.689 4.675 1.00 0.00 N ATOM 459 CA CYS A 35 7.110 -4.655 5.420 1.00 0.00 C ATOM 460 C CYS A 35 7.513 -5.828 4.531 1.00 0.00 C ATOM 461 O CYS A 35 7.045 -5.952 3.399 1.00 0.00 O ATOM 462 CB CYS A 35 6.331 -5.164 6.634 1.00 0.00 C ATOM 463 SG CYS A 35 6.450 -4.089 8.099 1.00 0.00 S ATOM 0 H CYS A 35 5.356 -3.990 4.485 1.00 0.00 H new ATOM 0 HA CYS A 35 8.015 -4.154 5.763 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.282 -5.271 6.360 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.695 -6.158 6.895 1.00 0.00 H new ATOM 468 N ASP A 36 8.384 -6.685 5.052 1.00 0.00 N ATOM 469 CA ASP A 36 8.849 -7.850 4.308 1.00 0.00 C ATOM 470 C ASP A 36 7.676 -8.604 3.689 1.00 0.00 C ATOM 471 O ASP A 36 7.758 -9.079 2.557 1.00 0.00 O ATOM 472 CB ASP A 36 9.645 -8.782 5.222 1.00 0.00 C ATOM 473 CG ASP A 36 11.117 -8.421 5.277 1.00 0.00 C ATOM 474 OD1 ASP A 36 11.570 -7.641 4.412 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.816 -8.917 6.185 1.00 0.00 O ATOM 0 H ASP A 36 8.782 -6.595 5.987 1.00 0.00 H new ATOM 0 HA ASP A 36 9.498 -7.501 3.505 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.227 -8.744 6.228 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.538 -9.808 4.871 1.00 0.00 H new ATOM 480 N ALA A 37 6.585 -8.710 4.441 1.00 0.00 N ATOM 481 CA ALA A 37 5.395 -9.405 3.967 1.00 0.00 C ATOM 482 C ALA A 37 4.408 -8.432 3.330 1.00 0.00 C ATOM 483 O ALA A 37 3.993 -7.457 3.955 1.00 0.00 O ATOM 484 CB ALA A 37 4.733 -10.158 5.110 1.00 0.00 C ATOM 0 H ALA A 37 6.501 -8.323 5.381 1.00 0.00 H new ATOM 0 HA ALA A 37 5.702 -10.121 3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.846 -10.672 4.741 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.432 -10.888 5.518 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.446 -9.454 5.891 1.00 0.00 H new ATOM 490 N SER A 38 4.037 -8.704 2.083 1.00 0.00 N ATOM 491 CA SER A 38 3.103 -7.850 1.360 1.00 0.00 C ATOM 492 C SER A 38 1.766 -7.766 2.091 1.00 0.00 C ATOM 493 O SER A 38 0.801 -8.433 1.721 1.00 0.00 O ATOM 494 CB SER A 38 2.888 -8.379 -0.060 1.00 0.00 C ATOM 495 OG SER A 38 2.495 -9.740 -0.042 1.00 0.00 O ATOM 0 H SER A 38 4.369 -9.509 1.553 1.00 0.00 H new ATOM 0 HA SER A 38 3.532 -6.849 1.306 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.125 -7.783 -0.562 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.807 -8.270 -0.635 1.00 0.00 H new ATOM 0 HG SER A 38 1.715 -9.847 0.541 1.00 0.00 H new ATOM 501 N GLY A 39 1.719 -6.941 3.132 1.00 0.00 N ATOM 502 CA GLY A 39 0.497 -6.784 3.900 1.00 0.00 C ATOM 503 C GLY A 39 0.719 -6.028 5.195 1.00 0.00 C ATOM 504 O GLY A 39 -0.217 -5.460 5.758 1.00 0.00 O ATOM 0 H GLY A 39 2.505 -6.378 3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.242 -6.256 3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.083 -7.767 4.123 1.00 0.00 H new ATOM 508 N ASP A 40 1.960 -6.022 5.669 1.00 0.00 N ATOM 509 CA ASP A 40 2.302 -5.330 6.907 1.00 0.00 C ATOM 510 C ASP A 40 2.708 -3.886 6.628 1.00 0.00 C ATOM 511 O ASP A 40 3.515 -3.619 5.738 1.00 0.00 O ATOM 512 CB ASP A 40 3.435 -6.062 7.628 1.00 0.00 C ATOM 513 CG ASP A 40 2.923 -7.083 8.624 1.00 0.00 C ATOM 514 OD1 ASP A 40 2.561 -8.200 8.196 1.00 0.00 O ATOM 515 OD2 ASP A 40 2.886 -6.767 9.831 1.00 0.00 O ATOM 0 H ASP A 40 2.746 -6.488 5.215 1.00 0.00 H new ATOM 0 HA ASP A 40 1.420 -5.323 7.547 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.067 -6.561 6.893 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.061 -5.336 8.146 1.00 0.00 H new ATOM 520 N ARG A 41 2.141 -2.960 7.394 1.00 0.00 N ATOM 521 CA ARG A 41 2.442 -1.543 7.228 1.00 0.00 C ATOM 522 C ARG A 41 3.537 -1.103 8.196 1.00 0.00 C ATOM 523 O ARG A 41 3.479 -1.397 9.391 1.00 0.00 O ATOM 524 CB ARG A 41 1.183 -0.703 7.449 1.00 0.00 C ATOM 525 CG ARG A 41 0.068 -1.452 8.161 1.00 0.00 C ATOM 526 CD ARG A 41 -1.057 -0.516 8.573 1.00 0.00 C ATOM 527 NE ARG A 41 -2.172 -0.553 7.631 1.00 0.00 N ATOM 528 CZ ARG A 41 -2.220 0.173 6.520 1.00 0.00 C ATOM 529 NH1 ARG A 41 -1.221 0.988 6.213 1.00 0.00 N ATOM 530 NH2 ARG A 41 -3.269 0.084 5.712 1.00 0.00 N ATOM 0 H ARG A 41 1.471 -3.165 8.135 1.00 0.00 H new ATOM 0 HA ARG A 41 2.798 -1.390 6.209 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.444 0.181 8.030 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.816 -0.353 6.484 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.325 -2.229 7.506 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.469 -1.951 9.043 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.412 -0.791 9.566 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.674 0.502 8.642 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.957 -1.170 7.838 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.412 1.059 6.831 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.261 1.544 5.359 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.040 -0.543 5.944 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.305 0.642 4.859 1.00 0.00 H new ATOM 544 N CYS A 42 4.533 -0.396 7.673 1.00 0.00 N ATOM 545 CA CYS A 42 5.641 0.085 8.489 1.00 0.00 C ATOM 546 C CYS A 42 5.250 1.351 9.247 1.00 0.00 C ATOM 547 O CYS A 42 4.753 2.311 8.658 1.00 0.00 O ATOM 548 CB CYS A 42 6.865 0.359 7.614 1.00 0.00 C ATOM 549 SG CYS A 42 8.002 -1.056 7.461 1.00 0.00 S ATOM 0 H CYS A 42 4.595 -0.143 6.687 1.00 0.00 H new ATOM 0 HA CYS A 42 5.888 -0.690 9.215 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.529 0.650 6.619 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.411 1.207 8.027 1.00 0.00 H new ATOM 554 N CYS A 43 5.477 1.345 10.556 1.00 0.00 N ATOM 555 CA CYS A 43 5.150 2.491 11.395 1.00 0.00 C ATOM 556 C CYS A 43 6.367 3.391 11.585 1.00 0.00 C ATOM 557 O CYS A 43 7.504 2.972 11.367 1.00 0.00 O ATOM 558 CB CYS A 43 4.631 2.021 12.755 1.00 0.00 C ATOM 559 SG CYS A 43 2.892 1.477 12.741 1.00 0.00 S ATOM 0 H CYS A 43 5.887 0.558 11.059 1.00 0.00 H new ATOM 0 HA CYS A 43 4.370 3.066 10.895 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.255 1.199 13.105 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.741 2.833 13.474 1.00 0.00 H new ATOM 564 N CYS A 44 6.120 4.631 11.995 1.00 0.00 N ATOM 565 CA CYS A 44 7.194 5.592 12.215 1.00 0.00 C ATOM 566 C CYS A 44 6.975 6.364 13.513 1.00 0.00 C ATOM 567 O CYS A 44 5.891 6.894 13.757 1.00 0.00 O ATOM 568 CB CYS A 44 7.285 6.566 11.039 1.00 0.00 C ATOM 569 SG CYS A 44 7.552 5.761 9.427 1.00 0.00 S ATOM 0 H CYS A 44 5.185 4.994 12.182 1.00 0.00 H new ATOM 0 HA CYS A 44 8.131 5.040 12.294 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.366 7.151 10.993 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.100 7.266 11.223 1.00 0.00 H new ATOM 574 N ALA A 45 8.012 6.423 14.342 1.00 0.00 N ATOM 575 CA ALA A 45 7.934 7.132 15.614 1.00 0.00 C ATOM 576 C ALA A 45 8.089 8.636 15.415 1.00 0.00 C ATOM 577 O ALA A 45 7.719 9.428 16.282 1.00 0.00 O ATOM 578 CB ALA A 45 8.995 6.613 16.573 1.00 0.00 C ATOM 0 H ALA A 45 8.916 5.989 14.156 1.00 0.00 H new ATOM 0 HA ALA A 45 6.949 6.948 16.044 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.925 7.151 17.518 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.837 5.549 16.749 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.983 6.767 16.140 1.00 0.00 H new TER 584 ALA A 45