USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 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+ -144:sc= 0.549 (180deg=0.0991) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.85! C(o=-1.9!,f=-5.8!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0127 X(o=-0.013,f=-0.37) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -9.73! C(o=-9.7!,f=-13!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.052 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -7.53! C(o=-9.3!,f=-7.5!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.114 USER MOD Single : A 33 HIS : no HD1:sc= -3.58! X(o=-3.6!,f=-3.1) USER MOD Single : A 38 SER OG : rot -67:sc= 0.868 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.210 0.174 -0.092 1.00 0.00 N ATOM 2 CA CYS A 1 2.079 0.123 -1.261 1.00 0.00 C ATOM 3 C CYS A 1 2.706 -1.260 -1.413 1.00 0.00 C ATOM 4 O CYS A 1 2.857 -1.995 -0.436 1.00 0.00 O ATOM 5 CB CYS A 1 3.176 1.184 -1.155 1.00 0.00 C ATOM 6 SG CYS A 1 4.002 1.239 0.468 1.00 0.00 S ATOM 0 H1 CYS A 1 0.389 0.778 -0.296 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.884 -0.786 0.141 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.736 0.566 0.715 1.00 0.00 H new ATOM 0 HA CYS A 1 1.471 0.326 -2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.924 0.996 -1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.742 2.162 -1.363 1.00 0.00 H new ATOM 11 N TYR A 2 3.070 -1.607 -2.642 1.00 0.00 N ATOM 12 CA TYR A 2 3.679 -2.902 -2.922 1.00 0.00 C ATOM 13 C TYR A 2 5.195 -2.838 -2.757 1.00 0.00 C ATOM 14 O TYR A 2 5.798 -1.765 -2.731 1.00 0.00 O ATOM 15 CB TYR A 2 3.328 -3.359 -4.339 1.00 0.00 C ATOM 16 CG TYR A 2 2.157 -4.313 -4.395 1.00 0.00 C ATOM 17 CD1 TYR A 2 1.192 -4.202 -5.388 1.00 0.00 C ATOM 18 CD2 TYR A 2 2.015 -5.326 -3.454 1.00 0.00 C ATOM 19 CE1 TYR A 2 0.120 -5.072 -5.443 1.00 0.00 C ATOM 20 CE2 TYR A 2 0.948 -6.201 -3.502 1.00 0.00 C ATOM 21 CZ TYR A 2 0.002 -6.070 -4.498 1.00 0.00 C ATOM 22 OH TYR A 2 -1.064 -6.938 -4.548 1.00 0.00 O ATOM 0 H TYR A 2 2.954 -1.010 -3.461 1.00 0.00 H new ATOM 0 HA TYR A 2 3.284 -3.623 -2.207 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.102 -2.484 -4.948 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.199 -3.840 -4.783 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.281 -3.422 -6.130 1.00 0.00 H new ATOM 0 HD2 TYR A 2 2.752 -5.431 -2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.622 -4.971 -6.222 1.00 0.00 H new ATOM 0 HE2 TYR A 2 0.854 -6.984 -2.764 1.00 0.00 H new ATOM 0 HH TYR A 2 -0.997 -7.581 -3.812 1.00 0.00 H new ATOM 32 N PRO A 3 5.826 -4.016 -2.643 1.00 0.00 N ATOM 33 CA PRO A 3 7.279 -4.122 -2.479 1.00 0.00 C ATOM 34 C PRO A 3 8.035 -3.728 -3.743 1.00 0.00 C ATOM 35 O PRO A 3 8.113 -4.501 -4.698 1.00 0.00 O ATOM 36 CB PRO A 3 7.493 -5.606 -2.168 1.00 0.00 C ATOM 37 CG PRO A 3 6.323 -6.294 -2.781 1.00 0.00 C ATOM 38 CD PRO A 3 5.171 -5.334 -2.665 1.00 0.00 C ATOM 0 HA PRO A 3 7.652 -3.452 -1.705 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.431 -5.968 -2.590 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.538 -5.783 -1.093 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.519 -6.544 -3.824 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.105 -7.229 -2.265 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.484 -5.427 -3.506 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.591 -5.510 -1.759 1.00 0.00 H new ATOM 46 N GLY A 4 8.592 -2.521 -3.743 1.00 0.00 N ATOM 47 CA GLY A 4 9.335 -2.046 -4.895 1.00 0.00 C ATOM 48 C GLY A 4 8.548 -1.050 -5.722 1.00 0.00 C ATOM 49 O GLY A 4 8.875 -0.801 -6.882 1.00 0.00 O ATOM 0 H GLY A 4 8.542 -1.863 -2.965 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.262 -1.582 -4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.611 -2.895 -5.520 1.00 0.00 H new ATOM 53 N GLN A 5 7.506 -0.479 -5.125 1.00 0.00 N ATOM 54 CA GLN A 5 6.669 0.494 -5.816 1.00 0.00 C ATOM 55 C GLN A 5 7.372 1.844 -5.916 1.00 0.00 C ATOM 56 O GLN A 5 8.287 2.152 -5.153 1.00 0.00 O ATOM 57 CB GLN A 5 5.332 0.654 -5.090 1.00 0.00 C ATOM 58 CG GLN A 5 4.387 -0.520 -5.288 1.00 0.00 C ATOM 59 CD GLN A 5 2.941 -0.089 -5.427 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.336 0.410 -4.477 1.00 0.00 O ATOM 61 NE2 GLN A 5 2.377 -0.280 -6.614 1.00 0.00 N ATOM 0 H GLN A 5 7.222 -0.674 -4.165 1.00 0.00 H new ATOM 0 HA GLN A 5 6.485 0.126 -6.825 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.520 0.782 -4.024 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.845 1.564 -5.440 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.684 -1.074 -6.178 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.479 -1.202 -4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.916 -0.697 -7.373 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.405 -0.010 -6.766 1.00 0.00 H new ATOM 70 N PRO A 6 6.935 2.669 -6.880 1.00 0.00 N ATOM 71 CA PRO A 6 7.509 3.999 -7.103 1.00 0.00 C ATOM 72 C PRO A 6 7.169 4.972 -5.979 1.00 0.00 C ATOM 73 O PRO A 6 6.151 5.662 -6.029 1.00 0.00 O ATOM 74 CB PRO A 6 6.862 4.449 -8.415 1.00 0.00 C ATOM 75 CG PRO A 6 5.582 3.691 -8.485 1.00 0.00 C ATOM 76 CD PRO A 6 5.848 2.366 -7.826 1.00 0.00 C ATOM 0 HA PRO A 6 8.598 3.973 -7.137 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.686 5.525 -8.421 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.502 4.226 -9.269 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.783 4.227 -7.974 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.265 3.556 -9.519 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.964 1.987 -7.314 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.146 1.609 -8.551 1.00 0.00 H new ATOM 84 N GLY A 7 8.029 5.024 -4.966 1.00 0.00 N ATOM 85 CA GLY A 7 7.801 5.917 -3.845 1.00 0.00 C ATOM 86 C GLY A 7 7.848 5.197 -2.512 1.00 0.00 C ATOM 87 O GLY A 7 8.145 5.802 -1.481 1.00 0.00 O ATOM 0 H GLY A 7 8.879 4.464 -4.902 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.552 6.707 -3.855 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.830 6.399 -3.960 1.00 0.00 H new ATOM 91 N CYS A 8 7.553 3.901 -2.530 1.00 0.00 N ATOM 92 CA CYS A 8 7.561 3.097 -1.314 1.00 0.00 C ATOM 93 C CYS A 8 8.896 2.377 -1.146 1.00 0.00 C ATOM 94 O CYS A 8 9.720 2.354 -2.059 1.00 0.00 O ATOM 95 CB CYS A 8 6.420 2.079 -1.343 1.00 0.00 C ATOM 96 SG CYS A 8 5.934 1.459 0.300 1.00 0.00 S ATOM 0 H CYS A 8 7.305 3.385 -3.374 1.00 0.00 H new ATOM 0 HA CYS A 8 7.420 3.766 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.552 2.536 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.717 1.234 -1.965 1.00 0.00 H new ATOM 101 N GLY A 9 9.102 1.789 0.029 1.00 0.00 N ATOM 102 CA GLY A 9 10.337 1.076 0.295 1.00 0.00 C ATOM 103 C GLY A 9 10.394 0.520 1.704 1.00 0.00 C ATOM 104 O GLY A 9 9.451 0.679 2.480 1.00 0.00 O ATOM 0 H GLY A 9 8.435 1.794 0.801 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.442 0.259 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.181 1.747 0.138 1.00 0.00 H new ATOM 108 N HIS A 10 11.502 -0.135 2.037 1.00 0.00 N ATOM 109 CA HIS A 10 11.677 -0.717 3.362 1.00 0.00 C ATOM 110 C HIS A 10 11.786 0.373 4.424 1.00 0.00 C ATOM 111 O HIS A 10 12.670 1.228 4.363 1.00 0.00 O ATOM 112 CB HIS A 10 12.924 -1.602 3.393 1.00 0.00 C ATOM 113 CG HIS A 10 13.159 -2.258 4.718 1.00 0.00 C ATOM 114 ND1 HIS A 10 12.142 -2.574 5.593 1.00 0.00 N ATOM 115 CD2 HIS A 10 14.305 -2.661 5.316 1.00 0.00 C ATOM 116 CE1 HIS A 10 12.651 -3.141 6.672 1.00 0.00 C ATOM 117 NE2 HIS A 10 13.963 -3.206 6.529 1.00 0.00 N ATOM 0 H HIS A 10 12.292 -0.276 1.407 1.00 0.00 H new ATOM 0 HA HIS A 10 10.802 -1.328 3.582 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.832 -2.372 2.627 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.794 -0.998 3.136 1.00 0.00 H new ATOM 0 HD2 HIS A 10 15.303 -2.571 4.913 1.00 0.00 H new ATOM 0 HE1 HIS A 10 12.090 -3.492 7.526 1.00 0.00 H new ATOM 0 HE2 HIS A 10 14.615 -3.597 7.209 1.00 0.00 H new ATOM 125 N CYS A 11 10.881 0.337 5.397 1.00 0.00 N ATOM 126 CA CYS A 11 10.874 1.322 6.472 1.00 0.00 C ATOM 127 C CYS A 11 12.140 1.214 7.317 1.00 0.00 C ATOM 128 O CYS A 11 12.856 0.214 7.257 1.00 0.00 O ATOM 129 CB CYS A 11 9.640 1.134 7.356 1.00 0.00 C ATOM 130 SG CYS A 11 9.526 -0.510 8.133 1.00 0.00 S ATOM 0 H CYS A 11 10.143 -0.364 5.463 1.00 0.00 H new ATOM 0 HA CYS A 11 10.842 2.314 6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.647 1.894 8.137 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.746 1.303 6.755 1.00 0.00 H new ATOM 135 N SER A 12 12.410 2.250 8.104 1.00 0.00 N ATOM 136 CA SER A 12 13.591 2.274 8.959 1.00 0.00 C ATOM 137 C SER A 12 13.342 3.116 10.207 1.00 0.00 C ATOM 138 O SER A 12 12.611 4.106 10.165 1.00 0.00 O ATOM 139 CB SER A 12 14.793 2.825 8.189 1.00 0.00 C ATOM 140 OG SER A 12 15.836 1.868 8.119 1.00 0.00 O ATOM 0 H SER A 12 11.827 3.084 8.167 1.00 0.00 H new ATOM 0 HA SER A 12 13.805 1.251 9.269 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.486 3.107 7.182 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.157 3.730 8.676 1.00 0.00 H new ATOM 0 HG SER A 12 16.592 2.244 7.621 1.00 0.00 H new ATOM 146 N ARG A 13 13.956 2.716 11.315 1.00 0.00 N ATOM 147 CA ARG A 13 13.801 3.433 12.575 1.00 0.00 C ATOM 148 C ARG A 13 13.796 4.942 12.346 1.00 0.00 C ATOM 149 O ARG A 13 14.474 5.461 11.459 1.00 0.00 O ATOM 150 CB ARG A 13 14.925 3.057 13.542 1.00 0.00 C ATOM 151 CG ARG A 13 14.892 1.601 13.977 1.00 0.00 C ATOM 152 CD ARG A 13 16.187 1.195 14.664 1.00 0.00 C ATOM 153 NE ARG A 13 16.146 1.448 16.102 1.00 0.00 N ATOM 154 CZ ARG A 13 16.419 2.628 16.648 1.00 0.00 C ATOM 155 NH1 ARG A 13 16.749 3.658 15.881 1.00 0.00 N ATOM 156 NH2 ARG A 13 16.360 2.780 17.965 1.00 0.00 N ATOM 0 H ARG A 13 14.565 1.900 11.366 1.00 0.00 H new ATOM 0 HA ARG A 13 12.844 3.146 13.011 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.885 3.264 13.069 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.861 3.693 14.425 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.054 1.442 14.655 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.725 0.964 13.108 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.374 0.136 14.487 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.019 1.744 14.223 1.00 0.00 H new ATOM 0 HE ARG A 13 15.894 0.677 16.720 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.794 3.546 14.868 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.958 4.562 16.304 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.105 1.991 18.559 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.570 3.686 18.384 1.00 0.00 H new ATOM 170 N PRO A 14 13.014 5.662 13.163 1.00 0.00 N ATOM 171 CA PRO A 14 12.203 5.055 14.222 1.00 0.00 C ATOM 172 C PRO A 14 11.040 4.241 13.666 1.00 0.00 C ATOM 173 O PRO A 14 10.119 3.878 14.397 1.00 0.00 O ATOM 174 CB PRO A 14 11.685 6.261 15.009 1.00 0.00 C ATOM 175 CG PRO A 14 11.695 7.384 14.030 1.00 0.00 C ATOM 176 CD PRO A 14 12.862 7.126 13.116 1.00 0.00 C ATOM 0 HA PRO A 14 12.779 4.353 14.824 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.682 6.081 15.395 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.322 6.478 15.867 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.761 7.421 13.469 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.801 8.343 14.537 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.665 7.477 12.103 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.762 7.635 13.460 1.00 0.00 H new ATOM 184 N ASN A 15 11.088 3.957 12.369 1.00 0.00 N ATOM 185 CA ASN A 15 10.037 3.186 11.715 1.00 0.00 C ATOM 186 C ASN A 15 10.274 1.689 11.886 1.00 0.00 C ATOM 187 O ASN A 15 11.415 1.226 11.885 1.00 0.00 O ATOM 188 CB ASN A 15 9.970 3.536 10.227 1.00 0.00 C ATOM 189 CG ASN A 15 10.251 5.003 9.964 1.00 0.00 C ATOM 190 OD1 ASN A 15 10.007 5.856 10.818 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.768 5.303 8.778 1.00 0.00 N ATOM 0 H ASN A 15 11.844 4.249 11.750 1.00 0.00 H new ATOM 0 HA ASN A 15 9.087 3.442 12.185 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.691 2.927 9.681 1.00 0.00 H new ATOM 0 HB3 ASN A 15 8.982 3.283 9.841 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.979 6.273 8.544 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.954 4.563 8.101 1.00 0.00 H new ATOM 198 N TYR A 16 9.189 0.937 12.033 1.00 0.00 N ATOM 199 CA TYR A 16 9.279 -0.508 12.208 1.00 0.00 C ATOM 200 C TYR A 16 8.128 -1.215 11.497 1.00 0.00 C ATOM 201 O TYR A 16 7.350 -0.589 10.777 1.00 0.00 O ATOM 202 CB TYR A 16 9.270 -0.865 13.695 1.00 0.00 C ATOM 203 CG TYR A 16 7.928 -0.655 14.360 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.486 0.620 14.690 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.103 -1.732 14.659 1.00 0.00 C ATOM 206 CE1 TYR A 16 6.262 0.817 15.298 1.00 0.00 C ATOM 207 CE2 TYR A 16 5.876 -1.545 15.266 1.00 0.00 C ATOM 208 CZ TYR A 16 5.460 -0.269 15.584 1.00 0.00 C ATOM 209 OH TYR A 16 4.239 -0.078 16.190 1.00 0.00 O ATOM 0 H TYR A 16 8.237 1.304 12.034 1.00 0.00 H new ATOM 0 HA TYR A 16 10.217 -0.844 11.767 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.565 -1.908 13.811 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.019 -0.263 14.209 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.111 1.472 14.467 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.426 -2.733 14.413 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.934 1.815 15.548 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.246 -2.393 15.490 1.00 0.00 H new ATOM 0 HH TYR A 16 3.800 -0.944 16.321 1.00 0.00 H new ATOM 219 N CYS A 17 8.028 -2.523 11.705 1.00 0.00 N ATOM 220 CA CYS A 17 6.974 -3.318 11.085 1.00 0.00 C ATOM 221 C CYS A 17 5.751 -3.401 11.994 1.00 0.00 C ATOM 222 O CYS A 17 5.874 -3.623 13.198 1.00 0.00 O ATOM 223 CB CYS A 17 7.486 -4.725 10.770 1.00 0.00 C ATOM 224 SG CYS A 17 8.089 -4.931 9.064 1.00 0.00 S ATOM 0 H CYS A 17 8.664 -3.056 12.298 1.00 0.00 H new ATOM 0 HA CYS A 17 6.682 -2.829 10.156 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.292 -4.970 11.461 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.684 -5.441 10.950 1.00 0.00 H new ATOM 229 N GLU A 18 4.571 -3.222 11.406 1.00 0.00 N ATOM 230 CA GLU A 18 3.326 -3.276 12.163 1.00 0.00 C ATOM 231 C GLU A 18 2.196 -3.848 11.311 1.00 0.00 C ATOM 232 O GLU A 18 1.677 -3.179 10.419 1.00 0.00 O ATOM 233 CB GLU A 18 2.946 -1.881 12.664 1.00 0.00 C ATOM 234 CG GLU A 18 1.962 -1.897 13.822 1.00 0.00 C ATOM 235 CD GLU A 18 2.098 -3.136 14.685 1.00 0.00 C ATOM 236 OE1 GLU A 18 1.469 -4.163 14.352 1.00 0.00 O ATOM 237 OE2 GLU A 18 2.832 -3.080 15.694 1.00 0.00 O ATOM 0 H GLU A 18 4.452 -3.039 10.410 1.00 0.00 H new ATOM 0 HA GLU A 18 3.480 -3.932 13.020 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.850 -1.357 12.974 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.515 -1.313 11.840 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.117 -1.011 14.438 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.946 -1.840 13.431 1.00 0.00 H new ATOM 244 N GLY A 19 1.822 -5.093 11.593 1.00 0.00 N ATOM 245 CA GLY A 19 0.758 -5.735 10.844 1.00 0.00 C ATOM 246 C GLY A 19 -0.598 -5.560 11.499 1.00 0.00 C ATOM 247 O GLY A 19 -1.594 -6.119 11.038 1.00 0.00 O ATOM 0 H GLY A 19 2.237 -5.668 12.326 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.727 -5.322 9.836 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.977 -6.798 10.747 1.00 0.00 H new ATOM 251 N ALA A 20 -0.638 -4.784 12.577 1.00 0.00 N ATOM 252 CA ALA A 20 -1.882 -4.537 13.296 1.00 0.00 C ATOM 253 C ALA A 20 -2.159 -3.043 13.417 1.00 0.00 C ATOM 254 O ALA A 20 -3.012 -2.501 12.713 1.00 0.00 O ATOM 255 CB ALA A 20 -1.831 -5.180 14.674 1.00 0.00 C ATOM 0 H ALA A 20 0.177 -4.315 12.972 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.697 -4.985 12.728 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.766 -4.988 15.200 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.688 -6.255 14.569 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.002 -4.758 15.242 1.00 0.00 H new ATOM 261 N ARG A 21 -1.434 -2.382 14.313 1.00 0.00 N ATOM 262 CA ARG A 21 -1.603 -0.950 14.527 1.00 0.00 C ATOM 263 C ARG A 21 -0.403 -0.365 15.267 1.00 0.00 C ATOM 264 O ARG A 21 0.164 -1.003 16.154 1.00 0.00 O ATOM 265 CB ARG A 21 -2.885 -0.679 15.318 1.00 0.00 C ATOM 266 CG ARG A 21 -3.890 0.182 14.571 1.00 0.00 C ATOM 267 CD ARG A 21 -5.013 0.648 15.485 1.00 0.00 C ATOM 268 NE ARG A 21 -5.348 2.053 15.269 1.00 0.00 N ATOM 269 CZ ARG A 21 -5.848 2.522 14.132 1.00 0.00 C ATOM 270 NH1 ARG A 21 -6.070 1.703 13.113 1.00 0.00 N ATOM 271 NH2 ARG A 21 -6.127 3.814 14.012 1.00 0.00 N ATOM 0 H ARG A 21 -0.724 -2.815 14.903 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.677 -0.469 13.552 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.353 -1.630 15.573 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.626 -0.189 16.257 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.383 1.048 14.145 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.308 -0.384 13.739 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.897 0.034 15.314 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.719 0.501 16.524 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.189 2.710 16.033 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.857 0.710 13.201 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.454 2.067 12.241 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.957 4.447 14.794 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.511 4.174 13.138 1.00 0.00 H new ATOM 285 N CYS A 22 -0.022 0.853 14.895 1.00 0.00 N ATOM 286 CA CYS A 22 1.110 1.524 15.521 1.00 0.00 C ATOM 287 C CYS A 22 0.914 1.628 17.031 1.00 0.00 C ATOM 288 O CYS A 22 -0.204 1.814 17.510 1.00 0.00 O ATOM 289 CB CYS A 22 1.296 2.920 14.923 1.00 0.00 C ATOM 290 SG CYS A 22 1.338 2.949 13.102 1.00 0.00 S ATOM 0 H CYS A 22 -0.481 1.395 14.163 1.00 0.00 H new ATOM 0 HA CYS A 22 2.004 0.931 15.328 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.485 3.562 15.267 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.224 3.346 15.304 1.00 0.00 H new ATOM 295 N GLU A 23 2.010 1.507 17.774 1.00 0.00 N ATOM 296 CA GLU A 23 1.957 1.586 19.229 1.00 0.00 C ATOM 297 C GLU A 23 1.627 3.005 19.685 1.00 0.00 C ATOM 298 O GLU A 23 1.825 3.968 18.944 1.00 0.00 O ATOM 299 CB GLU A 23 3.290 1.141 19.835 1.00 0.00 C ATOM 300 CG GLU A 23 4.480 1.952 19.349 1.00 0.00 C ATOM 301 CD GLU A 23 5.752 1.130 19.268 1.00 0.00 C ATOM 302 OE1 GLU A 23 6.347 0.853 20.330 1.00 0.00 O ATOM 303 OE2 GLU A 23 6.152 0.764 18.143 1.00 0.00 O ATOM 0 H GLU A 23 2.944 1.354 17.393 1.00 0.00 H new ATOM 0 HA GLU A 23 1.168 0.919 19.575 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.229 1.216 20.921 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.455 0.090 19.597 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.256 2.366 18.366 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.639 2.795 20.021 1.00 0.00 H new ATOM 310 N SER A 24 1.123 3.125 20.909 1.00 0.00 N ATOM 311 CA SER A 24 0.761 4.424 21.463 1.00 0.00 C ATOM 312 C SER A 24 1.956 5.372 21.450 1.00 0.00 C ATOM 313 O SER A 24 2.631 5.552 22.463 1.00 0.00 O ATOM 314 CB SER A 24 0.237 4.265 22.891 1.00 0.00 C ATOM 315 OG SER A 24 -1.179 4.213 22.912 1.00 0.00 O ATOM 0 H SER A 24 0.956 2.338 21.536 1.00 0.00 H new ATOM 0 HA SER A 24 -0.026 4.850 20.841 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.644 3.355 23.332 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.583 5.098 23.503 1.00 0.00 H new ATOM 0 HG SER A 24 -1.489 4.109 23.836 1.00 0.00 H new ATOM 321 N GLY A 25 2.212 5.977 20.294 1.00 0.00 N ATOM 322 CA GLY A 25 3.325 6.899 20.170 1.00 0.00 C ATOM 323 C GLY A 25 3.828 7.012 18.744 1.00 0.00 C ATOM 324 O GLY A 25 4.418 8.024 18.365 1.00 0.00 O ATOM 0 H GLY A 25 1.668 5.845 19.441 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.018 7.884 20.523 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.140 6.569 20.814 1.00 0.00 H new ATOM 328 N PHE A 26 3.597 5.970 17.952 1.00 0.00 N ATOM 329 CA PHE A 26 4.033 5.956 16.561 1.00 0.00 C ATOM 330 C PHE A 26 2.897 6.372 15.631 1.00 0.00 C ATOM 331 O PHE A 26 1.782 6.643 16.077 1.00 0.00 O ATOM 332 CB PHE A 26 4.537 4.563 16.177 1.00 0.00 C ATOM 333 CG PHE A 26 5.787 4.156 16.904 1.00 0.00 C ATOM 334 CD1 PHE A 26 6.936 3.827 16.204 1.00 0.00 C ATOM 335 CD2 PHE A 26 5.812 4.103 18.289 1.00 0.00 C ATOM 336 CE1 PHE A 26 8.088 3.453 16.870 1.00 0.00 C ATOM 337 CE2 PHE A 26 6.961 3.730 18.960 1.00 0.00 C ATOM 338 CZ PHE A 26 8.100 3.403 18.250 1.00 0.00 C ATOM 0 H PHE A 26 3.110 5.125 18.250 1.00 0.00 H new ATOM 0 HA PHE A 26 4.848 6.672 16.454 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.754 3.833 16.381 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.726 4.537 15.104 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.932 3.863 15.125 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.924 4.356 18.850 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.977 3.200 16.312 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.969 3.694 20.039 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.998 3.109 18.773 1.00 0.00 H new ATOM 348 N HIS A 27 3.190 6.421 14.335 1.00 0.00 N ATOM 349 CA HIS A 27 2.194 6.804 13.340 1.00 0.00 C ATOM 350 C HIS A 27 2.275 5.900 12.114 1.00 0.00 C ATOM 351 O HIS A 27 3.361 5.625 11.604 1.00 0.00 O ATOM 352 CB HIS A 27 2.392 8.263 12.926 1.00 0.00 C ATOM 353 CG HIS A 27 3.830 8.670 12.835 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.740 8.491 11.849 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 4.486 9.347 13.841 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 5.917 9.058 12.273 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 5.736 9.568 13.478 1.00 0.00 N flip ATOM 0 H HIS A 27 4.108 6.200 13.950 1.00 0.00 H new ATOM 0 HA HIS A 27 1.207 6.691 13.788 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.915 8.426 11.959 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.885 8.908 13.644 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.581 8.022 10.957 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.046 9.649 14.780 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.840 9.083 11.713 1.00 0.00 H new ATOM 365 N ASP A 28 1.119 5.440 11.648 1.00 0.00 N ATOM 366 CA ASP A 28 1.058 4.567 10.481 1.00 0.00 C ATOM 367 C ASP A 28 1.593 5.277 9.242 1.00 0.00 C ATOM 368 O ASP A 28 1.031 6.278 8.796 1.00 0.00 O ATOM 369 CB ASP A 28 -0.379 4.103 10.239 1.00 0.00 C ATOM 370 CG ASP A 28 -0.561 3.472 8.872 1.00 0.00 C ATOM 371 OD1 ASP A 28 -1.681 3.552 8.325 1.00 0.00 O ATOM 372 OD2 ASP A 28 0.417 2.898 8.350 1.00 0.00 O ATOM 0 H ASP A 28 0.212 5.657 12.060 1.00 0.00 H new ATOM 0 HA ASP A 28 1.684 3.696 10.676 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.660 3.384 11.008 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.054 4.954 10.336 1.00 0.00 H new ATOM 377 N CYS A 29 2.683 4.754 8.690 1.00 0.00 N ATOM 378 CA CYS A 29 3.295 5.339 7.503 1.00 0.00 C ATOM 379 C CYS A 29 3.369 4.319 6.371 1.00 0.00 C ATOM 380 O CYS A 29 4.239 4.398 5.505 1.00 0.00 O ATOM 381 CB CYS A 29 4.697 5.857 7.830 1.00 0.00 C ATOM 382 SG CYS A 29 5.738 4.666 8.733 1.00 0.00 S ATOM 0 H CYS A 29 3.161 3.926 9.046 1.00 0.00 H new ATOM 0 HA CYS A 29 2.673 6.173 7.177 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.198 6.130 6.901 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.607 6.767 8.423 1.00 0.00 H new ATOM 387 N GLY A 30 2.448 3.360 6.384 1.00 0.00 N ATOM 388 CA GLY A 30 2.426 2.338 5.354 1.00 0.00 C ATOM 389 C GLY A 30 2.369 2.923 3.958 1.00 0.00 C ATOM 390 O GLY A 30 2.586 2.218 2.972 1.00 0.00 O ATOM 0 H GLY A 30 1.717 3.273 7.090 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.315 1.714 5.447 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.564 1.690 5.508 1.00 0.00 H new ATOM 394 N SER A 31 2.074 4.217 3.872 1.00 0.00 N ATOM 395 CA SER A 31 1.983 4.896 2.584 1.00 0.00 C ATOM 396 C SER A 31 3.119 4.465 1.662 1.00 0.00 C ATOM 397 O SER A 31 2.909 3.715 0.708 1.00 0.00 O ATOM 398 CB SER A 31 2.017 6.413 2.781 1.00 0.00 C ATOM 399 OG SER A 31 2.077 6.748 4.156 1.00 0.00 O ATOM 0 H SER A 31 1.894 4.815 4.678 1.00 0.00 H new ATOM 0 HA SER A 31 1.037 4.618 2.120 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.881 6.831 2.264 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.130 6.861 2.333 1.00 0.00 H new ATOM 0 HG SER A 31 2.099 7.723 4.255 1.00 0.00 H new ATOM 405 N ASP A 32 4.323 4.946 1.952 1.00 0.00 N ATOM 406 CA ASP A 32 5.494 4.611 1.150 1.00 0.00 C ATOM 407 C ASP A 32 6.448 3.712 1.930 1.00 0.00 C ATOM 408 O ASP A 32 7.666 3.790 1.765 1.00 0.00 O ATOM 409 CB ASP A 32 6.218 5.884 0.709 1.00 0.00 C ATOM 410 CG ASP A 32 6.156 6.978 1.757 1.00 0.00 C ATOM 411 OD1 ASP A 32 7.223 7.525 2.109 1.00 0.00 O ATOM 412 OD2 ASP A 32 5.041 7.287 2.226 1.00 0.00 O ATOM 0 H ASP A 32 4.514 5.569 2.737 1.00 0.00 H new ATOM 0 HA ASP A 32 5.156 4.070 0.266 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.261 5.650 0.494 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.775 6.248 -0.218 1.00 0.00 H new ATOM 417 N HIS A 33 5.887 2.860 2.782 1.00 0.00 N ATOM 418 CA HIS A 33 6.688 1.947 3.589 1.00 0.00 C ATOM 419 C HIS A 33 5.931 0.649 3.854 1.00 0.00 C ATOM 420 O HIS A 33 4.877 0.652 4.490 1.00 0.00 O ATOM 421 CB HIS A 33 7.072 2.606 4.914 1.00 0.00 C ATOM 422 CG HIS A 33 7.731 3.941 4.751 1.00 0.00 C ATOM 423 ND1 HIS A 33 7.313 5.074 5.416 1.00 0.00 N ATOM 424 CD2 HIS A 33 8.786 4.320 3.992 1.00 0.00 C ATOM 425 CE1 HIS A 33 8.081 6.092 5.073 1.00 0.00 C ATOM 426 NE2 HIS A 33 8.983 5.661 4.210 1.00 0.00 N ATOM 0 H HIS A 33 4.881 2.783 2.931 1.00 0.00 H new ATOM 0 HA HIS A 33 7.595 1.711 3.033 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.177 2.724 5.524 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.744 1.943 5.459 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.365 3.686 3.337 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.987 7.105 5.436 1.00 0.00 H new ATOM 0 HE2 HIS A 33 9.708 6.232 3.776 1.00 0.00 H new ATOM 434 N TRP A 34 6.475 -0.458 3.361 1.00 0.00 N ATOM 435 CA TRP A 34 5.850 -1.763 3.543 1.00 0.00 C ATOM 436 C TRP A 34 6.767 -2.702 4.319 1.00 0.00 C ATOM 437 O TRP A 34 7.928 -2.382 4.574 1.00 0.00 O ATOM 438 CB TRP A 34 5.499 -2.378 2.187 1.00 0.00 C ATOM 439 CG TRP A 34 6.451 -1.992 1.096 1.00 0.00 C ATOM 440 CD1 TRP A 34 6.153 -1.304 -0.046 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.853 -2.273 1.043 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.287 -1.141 -0.805 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.343 -1.726 -0.159 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.744 -2.932 1.895 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.682 -1.819 -0.528 1.00 0.00 C ATOM 446 CZ3 TRP A 34 10.073 -3.024 1.527 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.532 -2.470 0.325 1.00 0.00 C ATOM 0 H TRP A 34 7.347 -0.478 2.832 1.00 0.00 H new ATOM 0 HA TRP A 34 4.934 -1.622 4.117 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.486 -3.464 2.281 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.492 -2.070 1.906 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.171 -0.942 -0.313 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.334 -0.662 -1.704 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.400 -3.362 2.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.038 -1.393 -1.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.770 -3.532 2.177 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.577 -2.558 0.066 1.00 0.00 H new ATOM 458 N CYS A 35 6.239 -3.864 4.691 1.00 0.00 N ATOM 459 CA CYS A 35 7.010 -4.850 5.438 1.00 0.00 C ATOM 460 C CYS A 35 7.417 -6.015 4.541 1.00 0.00 C ATOM 461 O CYS A 35 6.944 -6.137 3.411 1.00 0.00 O ATOM 462 CB CYS A 35 6.200 -5.367 6.628 1.00 0.00 C ATOM 463 SG CYS A 35 6.293 -4.308 8.108 1.00 0.00 S ATOM 0 H CYS A 35 5.280 -4.145 4.487 1.00 0.00 H new ATOM 0 HA CYS A 35 7.914 -4.365 5.806 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.156 -5.464 6.329 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.551 -6.366 6.886 1.00 0.00 H new ATOM 468 N ASP A 36 8.297 -6.869 5.052 1.00 0.00 N ATOM 469 CA ASP A 36 8.767 -8.026 4.298 1.00 0.00 C ATOM 470 C ASP A 36 7.596 -8.789 3.688 1.00 0.00 C ATOM 471 O ASP A 36 7.675 -9.265 2.556 1.00 0.00 O ATOM 472 CB ASP A 36 9.581 -8.953 5.202 1.00 0.00 C ATOM 473 CG ASP A 36 11.050 -8.579 5.242 1.00 0.00 C ATOM 474 OD1 ASP A 36 11.618 -8.524 6.353 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.631 -8.344 4.162 1.00 0.00 O ATOM 0 H ASP A 36 8.699 -6.782 5.985 1.00 0.00 H new ATOM 0 HA ASP A 36 9.404 -7.668 3.489 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.173 -8.921 6.212 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.480 -9.980 4.850 1.00 0.00 H new ATOM 480 N ALA A 37 6.510 -8.903 4.447 1.00 0.00 N ATOM 481 CA ALA A 37 5.323 -9.607 3.981 1.00 0.00 C ATOM 482 C ALA A 37 4.325 -8.643 3.348 1.00 0.00 C ATOM 483 O ALA A 37 3.884 -7.686 3.984 1.00 0.00 O ATOM 484 CB ALA A 37 4.673 -10.364 5.130 1.00 0.00 C ATOM 0 H ALA A 37 6.429 -8.516 5.387 1.00 0.00 H new ATOM 0 HA ALA A 37 5.631 -10.322 3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.787 -10.885 4.767 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.380 -11.088 5.535 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.386 -9.661 5.912 1.00 0.00 H new ATOM 490 N SER A 38 3.975 -8.901 2.092 1.00 0.00 N ATOM 491 CA SER A 38 3.032 -8.053 1.372 1.00 0.00 C ATOM 492 C SER A 38 1.696 -7.982 2.103 1.00 0.00 C ATOM 493 O SER A 38 0.732 -8.646 1.724 1.00 0.00 O ATOM 494 CB SER A 38 2.822 -8.580 -0.049 1.00 0.00 C ATOM 495 OG SER A 38 1.605 -8.102 -0.595 1.00 0.00 O ATOM 0 H SER A 38 4.330 -9.690 1.552 1.00 0.00 H new ATOM 0 HA SER A 38 3.451 -7.048 1.321 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.654 -8.271 -0.682 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.817 -9.670 -0.039 1.00 0.00 H new ATOM 0 HG SER A 38 0.851 -8.486 -0.100 1.00 0.00 H new ATOM 501 N GLY A 39 1.646 -7.172 3.157 1.00 0.00 N ATOM 502 CA GLY A 39 0.424 -7.029 3.926 1.00 0.00 C ATOM 503 C GLY A 39 0.635 -6.250 5.209 1.00 0.00 C ATOM 504 O GLY A 39 -0.309 -5.685 5.762 1.00 0.00 O ATOM 0 H GLY A 39 2.430 -6.612 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.328 -6.525 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.031 -8.017 4.165 1.00 0.00 H new ATOM 508 N ASP A 40 1.875 -6.221 5.685 1.00 0.00 N ATOM 509 CA ASP A 40 2.206 -5.507 6.912 1.00 0.00 C ATOM 510 C ASP A 40 2.614 -4.068 6.610 1.00 0.00 C ATOM 511 O ASP A 40 3.436 -3.818 5.729 1.00 0.00 O ATOM 512 CB ASP A 40 3.334 -6.224 7.656 1.00 0.00 C ATOM 513 CG ASP A 40 2.814 -7.218 8.676 1.00 0.00 C ATOM 514 OD1 ASP A 40 1.648 -7.646 8.547 1.00 0.00 O ATOM 515 OD2 ASP A 40 3.574 -7.569 9.602 1.00 0.00 O ATOM 0 H ASP A 40 2.667 -6.684 5.240 1.00 0.00 H new ATOM 0 HA ASP A 40 1.318 -5.489 7.544 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.967 -6.743 6.937 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.960 -5.487 8.158 1.00 0.00 H new ATOM 520 N ARG A 41 2.032 -3.126 7.346 1.00 0.00 N ATOM 521 CA ARG A 41 2.333 -1.713 7.155 1.00 0.00 C ATOM 522 C ARG A 41 3.406 -1.248 8.135 1.00 0.00 C ATOM 523 O ARG A 41 3.347 -1.551 9.327 1.00 0.00 O ATOM 524 CB ARG A 41 1.068 -0.872 7.331 1.00 0.00 C ATOM 525 CG ARG A 41 -0.082 -1.629 7.976 1.00 0.00 C ATOM 526 CD ARG A 41 -1.378 -0.836 7.910 1.00 0.00 C ATOM 527 NE ARG A 41 -2.080 -0.828 9.191 1.00 0.00 N ATOM 528 CZ ARG A 41 -1.781 -0.003 10.188 1.00 0.00 C ATOM 529 NH1 ARG A 41 -0.798 0.876 10.053 1.00 0.00 N ATOM 530 NH2 ARG A 41 -2.466 -0.056 11.323 1.00 0.00 N ATOM 0 H ARG A 41 1.350 -3.317 8.080 1.00 0.00 H new ATOM 0 HA ARG A 41 2.710 -1.582 6.141 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.304 0.001 7.940 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.748 -0.504 6.356 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.215 -2.588 7.474 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.161 -1.845 9.016 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.161 0.189 7.609 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.026 -1.263 7.144 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.842 -1.493 9.327 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.269 0.920 9.182 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.570 1.508 10.820 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.223 -0.731 11.431 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.235 0.578 12.088 1.00 0.00 H new ATOM 544 N CYS A 42 4.387 -0.510 7.625 1.00 0.00 N ATOM 545 CA CYS A 42 5.474 -0.004 8.453 1.00 0.00 C ATOM 546 C CYS A 42 5.039 1.243 9.219 1.00 0.00 C ATOM 547 O CYS A 42 4.518 2.193 8.635 1.00 0.00 O ATOM 548 CB CYS A 42 6.696 0.315 7.589 1.00 0.00 C ATOM 549 SG CYS A 42 7.733 -1.132 7.205 1.00 0.00 S ATOM 0 H CYS A 42 4.451 -0.249 6.641 1.00 0.00 H new ATOM 0 HA CYS A 42 5.739 -0.778 9.173 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.360 0.766 6.655 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.305 1.060 8.101 1.00 0.00 H new ATOM 554 N CYS A 43 5.258 1.231 10.530 1.00 0.00 N ATOM 555 CA CYS A 43 4.889 2.359 11.377 1.00 0.00 C ATOM 556 C CYS A 43 6.114 3.199 11.727 1.00 0.00 C ATOM 557 O CYS A 43 7.168 2.666 12.075 1.00 0.00 O ATOM 558 CB CYS A 43 4.214 1.863 12.657 1.00 0.00 C ATOM 559 SG CYS A 43 2.456 1.432 12.451 1.00 0.00 S ATOM 0 H CYS A 43 5.689 0.453 11.029 1.00 0.00 H new ATOM 0 HA CYS A 43 4.188 2.984 10.823 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.751 0.988 13.023 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.301 2.634 13.423 1.00 0.00 H new ATOM 564 N CYS A 44 5.968 4.517 11.632 1.00 0.00 N ATOM 565 CA CYS A 44 7.060 5.432 11.939 1.00 0.00 C ATOM 566 C CYS A 44 6.781 6.200 13.227 1.00 0.00 C ATOM 567 O CYS A 44 5.684 6.721 13.427 1.00 0.00 O ATOM 568 CB CYS A 44 7.271 6.412 10.783 1.00 0.00 C ATOM 569 SG CYS A 44 7.487 5.614 9.160 1.00 0.00 S ATOM 0 H CYS A 44 5.103 4.975 11.345 1.00 0.00 H new ATOM 0 HA CYS A 44 7.967 4.843 12.078 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.417 7.087 10.733 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.148 7.023 10.995 1.00 0.00 H new ATOM 574 N ALA A 45 7.783 6.266 14.099 1.00 0.00 N ATOM 575 CA ALA A 45 7.647 6.972 15.367 1.00 0.00 C ATOM 576 C ALA A 45 7.783 8.478 15.174 1.00 0.00 C ATOM 577 O ALA A 45 7.542 9.256 16.098 1.00 0.00 O ATOM 578 CB ALA A 45 8.681 6.470 16.364 1.00 0.00 C ATOM 0 H ALA A 45 8.697 5.839 13.950 1.00 0.00 H new ATOM 0 HA ALA A 45 6.651 6.771 15.761 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.568 7.006 17.306 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.535 5.403 16.533 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.682 6.641 15.967 1.00 0.00 H new TER 584 ALA A 45