USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=18 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 Set 1.1: A 36 CYS SG : rot 179:sc= 1.12 USER MOD Set 1.2: A 38 CYS SG : rot -82:sc= -1.15 USER MOD Set 1.3: A 42 CYS SG : rot 150:sc= 0.011 USER MOD Set 1.4: A 44 CYS SG : rot -150:sc= 0.439 USER MOD Set 1.5: A 45 ASN : amide:sc= -3.39! K(o=-1.6!,f=1.3) USER MOD Set 1.6: A 65 CYS SG : rot 109:sc= 0.525 USER MOD Set 1.7: A 67 CYS SG : rot -64:sc= -2.75! USER MOD Set 1.8: A 71 CYS SG : rot 155:sc= -1.63! USER MOD Set 1.9: A 73 CYS SG : rot -125:sc= 1.63 USER MOD Set 1.10: A 75 SER OG : rot 77:sc= 1.55 USER MOD Set 1.11: A 76 CYS SG : rot 149:sc= 2.06 USER MOD Set 2.1: A 33 HIS : no HD1:sc= -1.52 X(o=0.53,f=0.093) USER MOD Set 2.2: A 41 HIS : no HE2:sc= 0.27 K(o=0.53,f=-0.7) USER MOD Set 2.3: A 47 CYS SG : rot 169:sc= 1.09 USER MOD Set 2.4: A 49 CYS SG : rot -30:sc= 0.691 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.00441 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0286 USER MOD Single : A 60 ASN : amide:sc= -0.24 K(o=-0.24,f=-1.1) USER MOD Single : A 64 ASN : amide:sc= 0.866 K(o=0.87,f=-0.031) USER MOD Single : A 66 SER OG : rot 154:sc= 1.25 USER MOD Single : A 72 ASN : amide:sc= -0.0613 K(o=-0.061,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 8 N GLU A 32 17.296 0.868 -4.355 1.00 0.00 N ATOM 9 CA GLU A 32 15.942 0.338 -4.509 1.00 0.00 C ATOM 10 C GLU A 32 15.393 0.081 -3.107 1.00 0.00 C ATOM 11 O GLU A 32 16.182 0.026 -2.159 1.00 0.00 O ATOM 12 CB GLU A 32 15.953 -0.932 -5.372 1.00 0.00 C ATOM 13 CG GLU A 32 16.755 -2.098 -4.779 1.00 0.00 C ATOM 14 CD GLU A 32 17.025 -3.163 -5.839 1.00 0.00 C ATOM 15 OE1 GLU A 32 16.065 -3.761 -6.384 1.00 0.00 O ATOM 16 OE2 GLU A 32 18.216 -3.423 -6.135 1.00 0.00 O ATOM 0 HA GLU A 32 15.298 1.049 -5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.925 -1.258 -5.529 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.363 -0.687 -6.352 1.00 0.00 H new ATOM 0 HG2 GLU A 32 17.699 -1.729 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.205 -2.538 -3.947 1.00 0.00 H new ATOM 23 N HIS A 33 14.075 -0.063 -2.945 1.00 0.00 N ATOM 24 CA HIS A 33 13.440 -0.291 -1.644 1.00 0.00 C ATOM 25 C HIS A 33 12.375 -1.369 -1.705 1.00 0.00 C ATOM 26 O HIS A 33 11.950 -1.781 -2.780 1.00 0.00 O ATOM 27 CB HIS A 33 12.817 1.021 -1.121 1.00 0.00 C ATOM 28 CG HIS A 33 13.465 1.583 0.119 1.00 0.00 C ATOM 29 ND1 HIS A 33 12.863 2.363 1.111 1.00 0.00 N ATOM 30 CD2 HIS A 33 14.791 1.458 0.411 1.00 0.00 C ATOM 31 CE1 HIS A 33 13.874 2.753 1.910 1.00 0.00 C ATOM 32 NE2 HIS A 33 15.040 2.215 1.522 1.00 0.00 N ATOM 0 H HIS A 33 13.413 -0.024 -3.720 1.00 0.00 H new ATOM 0 HA HIS A 33 14.219 -0.632 -0.962 1.00 0.00 H new ATOM 0 HB2 HIS A 33 12.868 1.770 -1.911 1.00 0.00 H new ATOM 0 HB3 HIS A 33 11.761 0.847 -0.914 1.00 0.00 H new ATOM 0 HD2 HIS A 33 15.513 0.869 -0.135 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.761 3.415 2.756 1.00 0.00 H new ATOM 0 HE2 HIS A 33 15.946 2.346 1.973 1.00 0.00 H new ATOM 40 N THR A 34 11.935 -1.800 -0.524 1.00 0.00 N ATOM 41 CA THR A 34 10.897 -2.805 -0.379 1.00 0.00 C ATOM 42 C THR A 34 9.621 -2.054 -0.776 1.00 0.00 C ATOM 43 O THR A 34 9.299 -1.020 -0.176 1.00 0.00 O ATOM 44 CB THR A 34 10.988 -3.356 1.059 1.00 0.00 C ATOM 45 OG1 THR A 34 12.355 -3.508 1.431 1.00 0.00 O ATOM 46 CG2 THR A 34 10.304 -4.706 1.204 1.00 0.00 C ATOM 0 H THR A 34 12.296 -1.454 0.365 1.00 0.00 H new ATOM 0 HA THR A 34 10.960 -3.699 -1.000 1.00 0.00 H new ATOM 0 HB THR A 34 10.482 -2.640 1.706 1.00 0.00 H new ATOM 0 HG1 THR A 34 12.408 -3.856 2.345 1.00 0.00 H new ATOM 0 HG21 THR A 34 10.395 -5.051 2.234 1.00 0.00 H new ATOM 0 HG22 THR A 34 9.249 -4.609 0.946 1.00 0.00 H new ATOM 0 HG23 THR A 34 10.776 -5.427 0.536 1.00 0.00 H new ATOM 54 N THR A 35 8.935 -2.524 -1.818 1.00 0.00 N ATOM 55 CA THR A 35 7.730 -1.908 -2.337 1.00 0.00 C ATOM 56 C THR A 35 6.623 -2.918 -2.542 1.00 0.00 C ATOM 57 O THR A 35 6.831 -4.125 -2.610 1.00 0.00 O ATOM 58 CB THR A 35 8.029 -1.268 -3.715 1.00 0.00 C ATOM 59 OG1 THR A 35 8.724 -2.144 -4.587 1.00 0.00 O ATOM 60 CG2 THR A 35 8.837 0.023 -3.563 1.00 0.00 C ATOM 0 H THR A 35 9.213 -3.361 -2.330 1.00 0.00 H new ATOM 0 HA THR A 35 7.410 -1.165 -1.607 1.00 0.00 H new ATOM 0 HB THR A 35 7.057 -1.047 -4.156 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.886 -1.694 -5.442 1.00 0.00 H new ATOM 0 HG21 THR A 35 9.031 0.449 -4.547 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.272 0.737 -2.964 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.784 -0.196 -3.069 1.00 0.00 H new ATOM 68 N CYS A 36 5.401 -2.398 -2.641 1.00 0.00 N ATOM 69 CA CYS A 36 4.234 -3.198 -2.920 1.00 0.00 C ATOM 70 C CYS A 36 4.532 -3.884 -4.244 1.00 0.00 C ATOM 71 O CYS A 36 4.927 -3.160 -5.152 1.00 0.00 O ATOM 72 CB CYS A 36 3.014 -2.271 -3.090 1.00 0.00 C ATOM 73 SG CYS A 36 1.320 -2.934 -3.081 1.00 0.00 S ATOM 0 H CYS A 36 5.203 -1.404 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 36 4.018 -3.911 -2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.068 -1.525 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.144 -1.743 -4.035 1.00 0.00 H new ATOM 0 HG CYS A 36 0.472 -1.960 -3.227 1.00 0.00 H new ATOM 78 N GLY A 37 4.173 -5.161 -4.400 1.00 0.00 N ATOM 79 CA GLY A 37 4.410 -5.943 -5.624 1.00 0.00 C ATOM 80 C GLY A 37 3.952 -5.222 -6.892 1.00 0.00 C ATOM 81 O GLY A 37 4.465 -5.462 -7.970 1.00 0.00 O ATOM 0 H GLY A 37 3.701 -5.693 -3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.474 -6.168 -5.705 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.888 -6.897 -5.546 1.00 0.00 H new ATOM 85 N CYS A 38 2.985 -4.303 -6.761 1.00 0.00 N ATOM 86 CA CYS A 38 2.466 -3.506 -7.858 1.00 0.00 C ATOM 87 C CYS A 38 3.435 -2.410 -8.354 1.00 0.00 C ATOM 88 O CYS A 38 3.060 -1.585 -9.181 1.00 0.00 O ATOM 89 CB CYS A 38 1.100 -2.948 -7.490 1.00 0.00 C ATOM 90 SG CYS A 38 0.919 -1.487 -6.421 1.00 0.00 S ATOM 0 H CYS A 38 2.539 -4.096 -5.867 1.00 0.00 H new ATOM 0 HA CYS A 38 2.357 -4.173 -8.713 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.590 -2.719 -8.426 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.546 -3.757 -7.015 1.00 0.00 H new ATOM 0 HG CYS A 38 1.016 -1.846 -5.175 1.00 0.00 H new ATOM 95 N GLY A 39 4.642 -2.397 -7.805 1.00 0.00 N ATOM 96 CA GLY A 39 5.759 -1.506 -8.082 1.00 0.00 C ATOM 97 C GLY A 39 5.474 -0.141 -7.485 1.00 0.00 C ATOM 98 O GLY A 39 5.444 0.866 -8.194 1.00 0.00 O ATOM 0 H GLY A 39 4.886 -3.077 -7.085 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.678 -1.915 -7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.912 -1.420 -9.158 1.00 0.00 H new ATOM 102 N GLU A 40 5.245 -0.086 -6.169 1.00 0.00 N ATOM 103 CA GLU A 40 4.914 1.136 -5.488 1.00 0.00 C ATOM 104 C GLU A 40 5.169 1.094 -3.986 1.00 0.00 C ATOM 105 O GLU A 40 4.802 0.124 -3.323 1.00 0.00 O ATOM 106 CB GLU A 40 3.399 1.157 -5.694 1.00 0.00 C ATOM 107 CG GLU A 40 2.540 1.848 -4.648 1.00 0.00 C ATOM 108 CD GLU A 40 1.357 0.980 -4.270 1.00 0.00 C ATOM 109 OE1 GLU A 40 1.303 0.062 -3.382 1.00 0.00 O ATOM 110 OE2 GLU A 40 0.387 0.989 -5.021 1.00 0.00 O ATOM 0 H GLU A 40 5.288 -0.901 -5.557 1.00 0.00 H new ATOM 0 HA GLU A 40 5.495 1.981 -5.857 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.200 1.633 -6.654 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.060 0.124 -5.774 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.138 2.062 -3.762 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.187 2.805 -5.034 1.00 0.00 H new ATOM 117 N HIS A 41 5.665 2.187 -3.417 1.00 0.00 N ATOM 118 CA HIS A 41 5.887 2.333 -1.986 1.00 0.00 C ATOM 119 C HIS A 41 4.506 2.324 -1.309 1.00 0.00 C ATOM 120 O HIS A 41 3.638 3.118 -1.668 1.00 0.00 O ATOM 121 CB HIS A 41 6.594 3.667 -1.736 1.00 0.00 C ATOM 122 CG HIS A 41 8.044 3.450 -1.445 1.00 0.00 C ATOM 123 ND1 HIS A 41 9.072 3.289 -2.354 1.00 0.00 N ATOM 124 CD2 HIS A 41 8.557 3.336 -0.187 1.00 0.00 C ATOM 125 CE1 HIS A 41 10.198 3.104 -1.641 1.00 0.00 C ATOM 126 NE2 HIS A 41 9.920 3.129 -0.327 1.00 0.00 N ATOM 0 H HIS A 41 5.930 3.014 -3.952 1.00 0.00 H new ATOM 0 HA HIS A 41 6.505 1.529 -1.587 1.00 0.00 H new ATOM 0 HB2 HIS A 41 6.486 4.311 -2.609 1.00 0.00 H new ATOM 0 HB3 HIS A 41 6.123 4.183 -0.899 1.00 0.00 H new ATOM 0 HD1 HIS A 41 8.993 3.307 -3.371 1.00 0.00 H new ATOM 0 HD2 HIS A 41 8.007 3.396 0.740 1.00 0.00 H new ATOM 0 HE1 HIS A 41 11.181 2.957 -2.063 1.00 0.00 H new ATOM 134 N CYS A 42 4.219 1.367 -0.421 1.00 0.00 N ATOM 135 CA CYS A 42 2.921 1.299 0.253 1.00 0.00 C ATOM 136 C CYS A 42 3.118 0.795 1.666 1.00 0.00 C ATOM 137 O CYS A 42 4.013 -0.017 1.877 1.00 0.00 O ATOM 138 CB CYS A 42 1.989 0.410 -0.568 1.00 0.00 C ATOM 139 SG CYS A 42 0.240 0.534 -0.233 1.00 0.00 S ATOM 0 H CYS A 42 4.870 0.629 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 42 2.460 2.284 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 42 2.148 0.636 -1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.290 -0.627 -0.416 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.429 0.276 -1.317 1.00 0.00 H new ATOM 144 N GLY A 43 2.170 1.111 2.556 1.00 0.00 N ATOM 145 CA GLY A 43 2.261 0.745 3.976 1.00 0.00 C ATOM 146 C GLY A 43 2.313 -0.748 4.268 1.00 0.00 C ATOM 147 O GLY A 43 2.564 -1.183 5.386 1.00 0.00 O ATOM 0 H GLY A 43 1.322 1.625 2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.152 1.211 4.396 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.403 1.170 4.498 1.00 0.00 H new ATOM 151 N CYS A 44 2.014 -1.546 3.253 1.00 0.00 N ATOM 152 CA CYS A 44 2.007 -2.990 3.305 1.00 0.00 C ATOM 153 C CYS A 44 3.388 -3.583 3.067 1.00 0.00 C ATOM 154 O CYS A 44 3.480 -4.803 2.990 1.00 0.00 O ATOM 155 CB CYS A 44 1.020 -3.468 2.252 1.00 0.00 C ATOM 156 SG CYS A 44 1.657 -3.380 0.567 1.00 0.00 S ATOM 0 H CYS A 44 1.760 -1.183 2.334 1.00 0.00 H new ATOM 0 HA CYS A 44 1.711 -3.322 4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.739 -4.498 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.112 -2.869 2.319 1.00 0.00 H new ATOM 0 HG CYS A 44 0.675 -3.168 -0.258 1.00 0.00 H new ATOM 161 N ASN A 45 4.404 -2.755 2.840 1.00 0.00 N ATOM 162 CA ASN A 45 5.767 -3.182 2.601 1.00 0.00 C ATOM 163 C ASN A 45 6.670 -2.311 3.467 1.00 0.00 C ATOM 164 O ASN A 45 7.229 -1.341 2.948 1.00 0.00 O ATOM 165 CB ASN A 45 6.088 -3.060 1.110 1.00 0.00 C ATOM 166 CG ASN A 45 5.818 -4.361 0.386 1.00 0.00 C ATOM 167 OD1 ASN A 45 4.681 -4.612 -0.029 1.00 0.00 O ATOM 168 ND2 ASN A 45 6.857 -5.151 0.204 1.00 0.00 N ATOM 0 H ASN A 45 4.292 -1.741 2.818 1.00 0.00 H new ATOM 0 HA ASN A 45 5.921 -4.228 2.868 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.488 -2.264 0.670 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.133 -2.779 0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 45 6.748 -6.028 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.770 -4.885 0.573 1.00 0.00 H new ATOM 175 N PRO A 46 6.766 -2.604 4.776 1.00 0.00 N ATOM 176 CA PRO A 46 7.616 -1.855 5.678 1.00 0.00 C ATOM 177 C PRO A 46 9.047 -2.007 5.168 1.00 0.00 C ATOM 178 O PRO A 46 9.630 -3.093 5.209 1.00 0.00 O ATOM 179 CB PRO A 46 7.391 -2.436 7.077 1.00 0.00 C ATOM 180 CG PRO A 46 6.883 -3.851 6.809 1.00 0.00 C ATOM 181 CD PRO A 46 6.134 -3.713 5.483 1.00 0.00 C ATOM 0 HA PRO A 46 7.398 -0.788 5.724 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.313 -2.446 7.659 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.665 -1.851 7.641 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.703 -4.565 6.735 1.00 0.00 H new ATOM 0 HG3 PRO A 46 6.227 -4.200 7.607 1.00 0.00 H new ATOM 0 HD2 PRO A 46 6.198 -4.633 4.902 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.075 -3.515 5.652 1.00 0.00 H new ATOM 189 N CYS A 47 9.560 -0.922 4.601 1.00 0.00 N ATOM 190 CA CYS A 47 10.878 -0.754 4.037 1.00 0.00 C ATOM 191 C CYS A 47 11.693 0.072 5.023 1.00 0.00 C ATOM 192 O CYS A 47 11.111 0.680 5.919 1.00 0.00 O ATOM 193 CB CYS A 47 10.754 0.042 2.732 1.00 0.00 C ATOM 194 SG CYS A 47 9.747 1.529 2.728 1.00 0.00 S ATOM 0 H CYS A 47 9.010 -0.067 4.521 1.00 0.00 H new ATOM 0 HA CYS A 47 11.347 -1.719 3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.759 0.322 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.357 -0.629 1.971 1.00 0.00 H new ATOM 0 HG CYS A 47 9.949 2.187 1.625 1.00 0.00 H new ATOM 199 N ALA A 48 12.970 0.308 4.720 1.00 0.00 N ATOM 200 CA ALA A 48 13.871 1.095 5.565 1.00 0.00 C ATOM 201 C ALA A 48 13.408 2.537 5.843 1.00 0.00 C ATOM 202 O ALA A 48 13.985 3.204 6.698 1.00 0.00 O ATOM 203 CB ALA A 48 15.256 1.082 4.938 1.00 0.00 C ATOM 0 H ALA A 48 13.413 -0.045 3.872 1.00 0.00 H new ATOM 0 HA ALA A 48 13.877 0.621 6.547 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.940 1.664 5.555 1.00 0.00 H new ATOM 0 HB2 ALA A 48 15.614 0.055 4.869 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.208 1.518 3.940 1.00 0.00 H new ATOM 209 N CYS A 49 12.419 3.029 5.079 1.00 0.00 N ATOM 210 CA CYS A 49 11.834 4.360 5.233 1.00 0.00 C ATOM 211 C CYS A 49 10.355 4.325 5.635 1.00 0.00 C ATOM 212 O CYS A 49 9.775 5.374 5.897 1.00 0.00 O ATOM 213 CB CYS A 49 12.048 5.188 3.967 1.00 0.00 C ATOM 214 SG CYS A 49 10.920 5.016 2.563 1.00 0.00 S ATOM 0 H CYS A 49 11.997 2.494 4.320 1.00 0.00 H new ATOM 0 HA CYS A 49 12.356 4.841 6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.038 6.237 4.262 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.052 4.968 3.603 1.00 0.00 H new ATOM 0 HG CYS A 49 10.447 3.805 2.532 1.00 0.00 H new ATOM 219 N GLY A 50 9.710 3.158 5.518 1.00 0.00 N ATOM 220 CA GLY A 50 8.310 2.931 5.876 1.00 0.00 C ATOM 221 C GLY A 50 7.280 3.823 5.183 1.00 0.00 C ATOM 222 O GLY A 50 6.150 3.887 5.651 1.00 0.00 O ATOM 0 H GLY A 50 10.166 2.319 5.159 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.065 1.892 5.657 1.00 0.00 H new ATOM 0 HA3 GLY A 50 8.207 3.062 6.953 1.00 0.00 H new ATOM 226 N ARG A 51 7.629 4.481 4.076 1.00 0.00 N ATOM 227 CA ARG A 51 6.740 5.379 3.341 1.00 0.00 C ATOM 228 C ARG A 51 5.585 4.658 2.673 1.00 0.00 C ATOM 229 O ARG A 51 5.808 3.818 1.799 1.00 0.00 O ATOM 230 CB ARG A 51 7.561 6.181 2.310 1.00 0.00 C ATOM 231 CG ARG A 51 6.686 7.117 1.456 1.00 0.00 C ATOM 232 CD ARG A 51 7.451 7.841 0.345 1.00 0.00 C ATOM 233 NE ARG A 51 7.747 9.237 0.676 1.00 0.00 N ATOM 234 CZ ARG A 51 8.031 10.211 -0.197 1.00 0.00 C ATOM 235 NH1 ARG A 51 8.286 9.935 -1.476 1.00 0.00 N ATOM 236 NH2 ARG A 51 8.045 11.469 0.212 1.00 0.00 N ATOM 0 H ARG A 51 8.556 4.402 3.658 1.00 0.00 H new ATOM 0 HA ARG A 51 6.288 6.059 4.064 1.00 0.00 H new ATOM 0 HB2 ARG A 51 8.316 6.770 2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 51 8.092 5.489 1.656 1.00 0.00 H new ATOM 0 HG2 ARG A 51 5.879 6.536 1.009 1.00 0.00 H new ATOM 0 HG3 ARG A 51 6.222 7.858 2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.384 7.313 0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 51 6.866 7.806 -0.574 1.00 0.00 H new ATOM 0 HE ARG A 51 7.736 9.490 1.664 1.00 0.00 H new ATOM 0 HH11 ARG A 51 8.266 8.969 -1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.501 10.690 -2.128 1.00 0.00 H new ATOM 0 HH21 ARG A 51 7.840 11.691 1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.261 12.217 -0.447 1.00 0.00 H new ATOM 250 N GLU A 52 4.366 5.085 3.003 1.00 0.00 N ATOM 251 CA GLU A 52 3.143 4.532 2.441 1.00 0.00 C ATOM 252 C GLU A 52 2.731 5.227 1.143 1.00 0.00 C ATOM 253 O GLU A 52 1.910 4.667 0.409 1.00 0.00 O ATOM 254 CB GLU A 52 1.972 4.453 3.431 1.00 0.00 C ATOM 255 CG GLU A 52 1.960 5.360 4.653 1.00 0.00 C ATOM 256 CD GLU A 52 3.007 4.919 5.667 1.00 0.00 C ATOM 257 OE1 GLU A 52 2.937 3.759 6.132 1.00 0.00 O ATOM 258 OE2 GLU A 52 3.890 5.750 5.978 1.00 0.00 O ATOM 0 H GLU A 52 4.203 5.834 3.676 1.00 0.00 H new ATOM 0 HA GLU A 52 3.396 3.499 2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.057 4.648 2.871 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.915 3.424 3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 52 2.153 6.389 4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.972 5.343 5.114 1.00 0.00 H new ATOM 265 N GLY A 53 3.316 6.392 0.857 1.00 0.00 N ATOM 266 CA GLY A 53 3.093 7.194 -0.338 1.00 0.00 C ATOM 267 C GLY A 53 1.874 8.106 -0.297 1.00 0.00 C ATOM 268 O GLY A 53 1.291 8.332 -1.351 1.00 0.00 O ATOM 0 H GLY A 53 3.993 6.820 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.977 7.806 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.995 6.523 -1.192 1.00 0.00 H new ATOM 272 N THR A 54 1.485 8.619 0.865 1.00 0.00 N ATOM 273 CA THR A 54 0.349 9.499 1.101 1.00 0.00 C ATOM 274 C THR A 54 -0.967 8.781 0.753 1.00 0.00 C ATOM 275 O THR A 54 -1.398 8.737 -0.403 1.00 0.00 O ATOM 276 CB THR A 54 0.586 10.863 0.436 1.00 0.00 C ATOM 277 OG1 THR A 54 1.333 11.717 1.294 1.00 0.00 O ATOM 278 CG2 THR A 54 -0.710 11.610 0.097 1.00 0.00 C ATOM 0 H THR A 54 1.992 8.416 1.727 1.00 0.00 H new ATOM 0 HA THR A 54 0.247 9.735 2.160 1.00 0.00 H new ATOM 0 HB THR A 54 1.122 10.638 -0.486 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.476 12.580 0.853 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.468 12.565 -0.370 1.00 0.00 H new ATOM 0 HG22 THR A 54 -1.306 11.010 -0.591 1.00 0.00 H new ATOM 0 HG23 THR A 54 -1.278 11.786 1.010 1.00 0.00 H new ATOM 286 N PRO A 55 -1.627 8.157 1.740 1.00 0.00 N ATOM 287 CA PRO A 55 -2.880 7.465 1.502 1.00 0.00 C ATOM 288 C PRO A 55 -3.981 8.455 1.104 1.00 0.00 C ATOM 289 O PRO A 55 -4.199 9.455 1.789 1.00 0.00 O ATOM 290 CB PRO A 55 -3.174 6.747 2.815 1.00 0.00 C ATOM 291 CG PRO A 55 -2.479 7.593 3.881 1.00 0.00 C ATOM 292 CD PRO A 55 -1.251 8.099 3.147 1.00 0.00 C ATOM 0 HA PRO A 55 -2.829 6.759 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.246 6.680 2.999 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.788 5.728 2.804 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.111 8.411 4.226 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.213 7.003 4.758 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.953 9.082 3.513 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.402 7.432 3.298 1.00 0.00 H new ATOM 300 N SER A 56 -4.721 8.128 0.041 1.00 0.00 N ATOM 301 CA SER A 56 -5.823 8.934 -0.496 1.00 0.00 C ATOM 302 C SER A 56 -7.002 9.042 0.497 1.00 0.00 C ATOM 303 O SER A 56 -7.833 9.943 0.380 1.00 0.00 O ATOM 304 CB SER A 56 -6.217 8.306 -1.844 1.00 0.00 C ATOM 305 OG SER A 56 -7.344 8.889 -2.468 1.00 0.00 O ATOM 0 H SER A 56 -4.566 7.269 -0.486 1.00 0.00 H new ATOM 0 HA SER A 56 -5.511 9.967 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 56 -5.367 8.377 -2.523 1.00 0.00 H new ATOM 0 HB3 SER A 56 -6.414 7.245 -1.690 1.00 0.00 H new ATOM 0 HG SER A 56 -7.522 8.431 -3.316 1.00 0.00 H new ATOM 311 N GLY A 57 -7.118 8.106 1.448 1.00 0.00 N ATOM 312 CA GLY A 57 -8.140 8.046 2.494 1.00 0.00 C ATOM 313 C GLY A 57 -9.593 7.790 2.075 1.00 0.00 C ATOM 314 O GLY A 57 -10.339 7.247 2.887 1.00 0.00 O ATOM 0 H GLY A 57 -6.462 7.327 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.853 7.262 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.112 8.989 3.041 1.00 0.00 H new ATOM 318 N ARG A 58 -10.010 8.065 0.833 1.00 0.00 N ATOM 319 CA ARG A 58 -11.377 7.889 0.334 1.00 0.00 C ATOM 320 C ARG A 58 -11.707 6.442 -0.016 1.00 0.00 C ATOM 321 O ARG A 58 -12.176 6.153 -1.122 1.00 0.00 O ATOM 322 CB ARG A 58 -11.671 8.912 -0.791 1.00 0.00 C ATOM 323 CG ARG A 58 -10.818 8.758 -2.065 1.00 0.00 C ATOM 324 CD ARG A 58 -11.124 9.782 -3.166 1.00 0.00 C ATOM 325 NE ARG A 58 -10.395 11.045 -2.978 1.00 0.00 N ATOM 326 CZ ARG A 58 -10.822 12.136 -2.334 1.00 0.00 C ATOM 327 NH1 ARG A 58 -12.020 12.179 -1.758 1.00 0.00 N ATOM 328 NH2 ARG A 58 -10.043 13.204 -2.261 1.00 0.00 N ATOM 0 H ARG A 58 -9.378 8.431 0.121 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.071 8.111 1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.723 8.831 -1.066 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -11.522 9.916 -0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -9.765 8.839 -1.794 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.967 7.756 -2.467 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.864 9.357 -4.136 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.195 9.983 -3.183 1.00 0.00 H new ATOM 0 HE ARG A 58 -9.460 11.094 -3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -12.636 11.367 -1.802 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.322 13.024 -1.273 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.120 13.193 -2.695 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -10.366 14.038 -1.770 1.00 0.00 H new ATOM 342 N ALA A 59 -11.332 5.501 0.847 1.00 0.00 N ATOM 343 CA ALA A 59 -11.619 4.102 0.628 1.00 0.00 C ATOM 344 C ALA A 59 -11.663 3.338 1.947 1.00 0.00 C ATOM 345 O ALA A 59 -11.054 3.754 2.925 1.00 0.00 O ATOM 346 CB ALA A 59 -10.565 3.466 -0.280 1.00 0.00 C ATOM 0 H ALA A 59 -10.824 5.694 1.710 1.00 0.00 H new ATOM 0 HA ALA A 59 -12.595 4.043 0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -10.802 2.413 -0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -10.558 3.977 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -9.583 3.554 0.185 1.00 0.00 H new ATOM 352 N ASN A 60 -12.274 2.155 1.931 1.00 0.00 N ATOM 353 CA ASN A 60 -12.422 1.226 3.063 1.00 0.00 C ATOM 354 C ASN A 60 -11.116 0.492 3.439 1.00 0.00 C ATOM 355 O ASN A 60 -11.148 -0.472 4.209 1.00 0.00 O ATOM 356 CB ASN A 60 -13.535 0.211 2.742 1.00 0.00 C ATOM 357 CG ASN A 60 -13.359 -0.451 1.377 1.00 0.00 C ATOM 358 OD1 ASN A 60 -12.311 -0.990 1.028 1.00 0.00 O ATOM 359 ND2 ASN A 60 -14.354 -0.312 0.520 1.00 0.00 N ATOM 0 H ASN A 60 -12.706 1.793 1.081 1.00 0.00 H new ATOM 0 HA ASN A 60 -12.687 1.824 3.935 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -13.552 -0.558 3.514 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -14.501 0.716 2.774 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -14.255 -0.653 -0.436 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -15.222 0.136 0.814 1.00 0.00 H new ATOM 366 N ARG A 61 -9.987 0.898 2.851 1.00 0.00 N ATOM 367 CA ARG A 61 -8.652 0.337 3.067 1.00 0.00 C ATOM 368 C ARG A 61 -8.197 0.653 4.499 1.00 0.00 C ATOM 369 O ARG A 61 -8.886 1.306 5.268 1.00 0.00 O ATOM 370 CB ARG A 61 -7.664 0.865 2.021 1.00 0.00 C ATOM 371 CG ARG A 61 -8.186 0.673 0.593 1.00 0.00 C ATOM 372 CD ARG A 61 -7.390 1.542 -0.366 1.00 0.00 C ATOM 373 NE ARG A 61 -8.132 1.719 -1.619 1.00 0.00 N ATOM 374 CZ ARG A 61 -7.902 2.584 -2.611 1.00 0.00 C ATOM 375 NH1 ARG A 61 -6.838 3.382 -2.603 1.00 0.00 N ATOM 376 NH2 ARG A 61 -8.759 2.625 -3.615 1.00 0.00 N ATOM 0 H ARG A 61 -9.980 1.665 2.178 1.00 0.00 H new ATOM 0 HA ARG A 61 -8.686 -0.746 2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.477 1.924 2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -6.710 0.350 2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.103 -0.375 0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.243 0.935 0.544 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.192 2.513 0.089 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.423 1.082 -0.569 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.931 1.098 -1.751 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.176 3.342 -1.828 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.684 4.034 -3.372 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.570 2.007 -3.619 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.610 3.275 -4.387 1.00 0.00 H new ATOM 390 N ARG A 62 -6.974 0.257 4.844 1.00 0.00 N ATOM 391 CA ARG A 62 -6.366 0.463 6.165 1.00 0.00 C ATOM 392 C ARG A 62 -5.895 1.900 6.419 1.00 0.00 C ATOM 393 O ARG A 62 -4.985 2.113 7.218 1.00 0.00 O ATOM 394 CB ARG A 62 -5.206 -0.545 6.291 1.00 0.00 C ATOM 395 CG ARG A 62 -5.477 -1.574 7.403 1.00 0.00 C ATOM 396 CD ARG A 62 -6.620 -2.549 7.061 1.00 0.00 C ATOM 397 NE ARG A 62 -7.544 -2.777 8.187 1.00 0.00 N ATOM 398 CZ ARG A 62 -8.436 -3.775 8.296 1.00 0.00 C ATOM 399 NH1 ARG A 62 -8.331 -4.878 7.560 1.00 0.00 N ATOM 400 NH2 ARG A 62 -9.452 -3.646 9.134 1.00 0.00 N ATOM 0 H ARG A 62 -6.357 -0.231 4.195 1.00 0.00 H new ATOM 0 HA ARG A 62 -7.124 0.295 6.930 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -5.065 -1.061 5.341 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.280 -0.012 6.504 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.567 -2.143 7.592 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -5.721 -1.047 8.325 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -7.181 -2.158 6.212 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -6.194 -3.503 6.749 1.00 0.00 H new ATOM 0 HE ARG A 62 -7.502 -2.112 8.959 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -7.562 -4.978 6.897 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -9.019 -5.624 7.658 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -9.551 -2.795 9.688 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -10.136 -4.397 9.226 1.00 0.00 H new ATOM 414 N ALA A 63 -6.392 2.864 5.645 1.00 0.00 N ATOM 415 CA ALA A 63 -6.058 4.289 5.699 1.00 0.00 C ATOM 416 C ALA A 63 -4.563 4.566 5.486 1.00 0.00 C ATOM 417 O ALA A 63 -4.137 5.703 5.632 1.00 0.00 O ATOM 418 CB ALA A 63 -6.595 4.932 6.986 1.00 0.00 C ATOM 0 H ALA A 63 -7.080 2.660 4.920 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.561 4.764 4.857 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.333 5.990 7.001 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -7.679 4.826 7.021 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.154 4.437 7.851 1.00 0.00 H new ATOM 424 N ASN A 64 -3.775 3.563 5.082 1.00 0.00 N ATOM 425 CA ASN A 64 -2.333 3.636 4.846 1.00 0.00 C ATOM 426 C ASN A 64 -1.968 3.123 3.454 1.00 0.00 C ATOM 427 O ASN A 64 -0.799 2.955 3.103 1.00 0.00 O ATOM 428 CB ASN A 64 -1.603 2.837 5.926 1.00 0.00 C ATOM 429 CG ASN A 64 -1.593 3.573 7.250 1.00 0.00 C ATOM 430 OD1 ASN A 64 -0.690 4.352 7.507 1.00 0.00 O ATOM 431 ND2 ASN A 64 -2.560 3.321 8.118 1.00 0.00 N ATOM 0 H ASN A 64 -4.148 2.631 4.902 1.00 0.00 H new ATOM 0 HA ASN A 64 -2.023 4.680 4.896 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -2.085 1.867 6.051 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -0.578 2.645 5.608 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.562 3.783 9.027 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -3.303 2.665 7.877 1.00 0.00 H new ATOM 438 N CYS A 65 -2.957 2.795 2.623 1.00 0.00 N ATOM 439 CA CYS A 65 -2.704 2.319 1.283 1.00 0.00 C ATOM 440 C CYS A 65 -2.956 3.414 0.241 1.00 0.00 C ATOM 441 O CYS A 65 -4.105 3.717 -0.077 1.00 0.00 O ATOM 442 CB CYS A 65 -3.579 1.114 1.050 1.00 0.00 C ATOM 443 SG CYS A 65 -3.442 0.451 -0.576 1.00 0.00 S ATOM 0 H CYS A 65 -3.946 2.855 2.867 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.656 2.040 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -3.319 0.340 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -4.618 1.387 1.236 1.00 0.00 H new ATOM 0 HG CYS A 65 -2.815 -0.687 -0.529 1.00 0.00 H new ATOM 448 N SER A 66 -1.874 3.887 -0.382 1.00 0.00 N ATOM 449 CA SER A 66 -1.890 4.931 -1.413 1.00 0.00 C ATOM 450 C SER A 66 -2.111 4.368 -2.836 1.00 0.00 C ATOM 451 O SER A 66 -2.315 5.119 -3.784 1.00 0.00 O ATOM 452 CB SER A 66 -0.599 5.761 -1.263 1.00 0.00 C ATOM 453 OG SER A 66 -0.421 6.650 -2.335 1.00 0.00 O ATOM 0 H SER A 66 -0.935 3.545 -0.178 1.00 0.00 H new ATOM 0 HA SER A 66 -2.749 5.586 -1.266 1.00 0.00 H new ATOM 0 HB2 SER A 66 -0.634 6.321 -0.329 1.00 0.00 H new ATOM 0 HB3 SER A 66 0.258 5.091 -1.201 1.00 0.00 H new ATOM 0 HG SER A 66 0.115 7.415 -2.040 1.00 0.00 H new ATOM 459 N CYS A 67 -2.108 3.032 -2.970 1.00 0.00 N ATOM 460 CA CYS A 67 -2.305 2.359 -4.279 1.00 0.00 C ATOM 461 C CYS A 67 -3.536 2.872 -5.038 1.00 0.00 C ATOM 462 O CYS A 67 -4.498 3.266 -4.384 1.00 0.00 O ATOM 463 CB CYS A 67 -2.613 0.873 -4.129 1.00 0.00 C ATOM 464 SG CYS A 67 -1.427 -0.263 -3.562 1.00 0.00 S ATOM 0 H CYS A 67 -1.972 2.389 -2.190 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.369 2.560 -4.800 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.468 0.796 -3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.943 0.521 -5.106 1.00 0.00 H new ATOM 0 HG CYS A 67 -0.439 -0.316 -4.405 1.00 0.00 H new ATOM 469 N GLY A 68 -3.555 2.682 -6.361 1.00 0.00 N ATOM 470 CA GLY A 68 -4.628 3.096 -7.237 1.00 0.00 C ATOM 471 C GLY A 68 -4.407 2.550 -8.646 1.00 0.00 C ATOM 472 O GLY A 68 -5.012 3.055 -9.581 1.00 0.00 O ATOM 0 H GLY A 68 -2.793 2.219 -6.857 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -5.582 2.740 -6.848 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -4.682 4.184 -7.266 1.00 0.00 H new ATOM 476 N ALA A 69 -3.523 1.561 -8.834 1.00 0.00 N ATOM 477 CA ALA A 69 -3.249 0.971 -10.135 1.00 0.00 C ATOM 478 C ALA A 69 -3.009 -0.523 -9.972 1.00 0.00 C ATOM 479 O ALA A 69 -2.149 -0.930 -9.183 1.00 0.00 O ATOM 480 CB ALA A 69 -2.052 1.658 -10.802 1.00 0.00 C ATOM 0 H ALA A 69 -2.978 1.150 -8.076 1.00 0.00 H new ATOM 0 HA ALA A 69 -4.111 1.118 -10.786 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.865 1.201 -11.774 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.269 2.718 -10.935 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.170 1.545 -10.172 1.00 0.00 H new ATOM 486 N ALA A 70 -3.802 -1.286 -10.724 1.00 0.00 N ATOM 487 CA ALA A 70 -3.906 -2.747 -10.888 1.00 0.00 C ATOM 488 C ALA A 70 -3.094 -3.534 -9.853 1.00 0.00 C ATOM 489 O ALA A 70 -2.134 -4.243 -10.166 1.00 0.00 O ATOM 490 CB ALA A 70 -3.527 -3.133 -12.322 1.00 0.00 C ATOM 0 H ALA A 70 -4.490 -0.829 -11.323 1.00 0.00 H new ATOM 0 HA ALA A 70 -4.944 -3.024 -10.705 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -3.605 -4.214 -12.441 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -4.203 -2.642 -13.022 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.503 -2.818 -12.525 1.00 0.00 H new ATOM 496 N CYS A 71 -3.474 -3.403 -8.583 1.00 0.00 N ATOM 497 CA CYS A 71 -2.799 -4.048 -7.489 1.00 0.00 C ATOM 498 C CYS A 71 -3.376 -5.399 -7.094 1.00 0.00 C ATOM 499 O CYS A 71 -4.352 -5.456 -6.346 1.00 0.00 O ATOM 500 CB CYS A 71 -2.876 -3.118 -6.298 1.00 0.00 C ATOM 501 SG CYS A 71 -1.736 -3.619 -5.012 1.00 0.00 S ATOM 0 H CYS A 71 -4.271 -2.836 -8.295 1.00 0.00 H new ATOM 0 HA CYS A 71 -1.778 -4.247 -7.814 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -2.648 -2.100 -6.613 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -3.892 -3.110 -5.904 1.00 0.00 H new ATOM 0 HG CYS A 71 -1.418 -2.587 -4.288 1.00 0.00 H new ATOM 506 N ASN A 72 -2.710 -6.483 -7.481 1.00 0.00 N ATOM 507 CA ASN A 72 -3.215 -7.800 -7.093 1.00 0.00 C ATOM 508 C ASN A 72 -2.814 -8.151 -5.655 1.00 0.00 C ATOM 509 O ASN A 72 -3.467 -8.987 -5.036 1.00 0.00 O ATOM 510 CB ASN A 72 -2.762 -8.870 -8.094 1.00 0.00 C ATOM 511 CG ASN A 72 -3.449 -10.195 -7.796 1.00 0.00 C ATOM 512 OD1 ASN A 72 -3.021 -10.933 -6.914 1.00 0.00 O ATOM 513 ND2 ASN A 72 -4.541 -10.501 -8.471 1.00 0.00 N ATOM 0 H ASN A 72 -1.856 -6.483 -8.039 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.304 -7.768 -7.117 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -2.997 -8.551 -9.109 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -1.680 -8.993 -8.041 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -5.044 -11.363 -8.263 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -4.882 -9.875 -9.201 1.00 0.00 H new ATOM 520 N CYS A 73 -1.794 -7.459 -5.107 1.00 0.00 N ATOM 521 CA CYS A 73 -1.273 -7.699 -3.739 1.00 0.00 C ATOM 522 C CYS A 73 -2.363 -7.974 -2.713 1.00 0.00 C ATOM 523 O CYS A 73 -3.080 -7.016 -2.408 1.00 0.00 O ATOM 524 CB CYS A 73 -0.531 -6.443 -3.255 1.00 0.00 C ATOM 525 SG CYS A 73 -0.179 -6.084 -1.502 1.00 0.00 S ATOM 0 H CYS A 73 -1.304 -6.713 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 73 -0.630 -8.576 -3.812 1.00 0.00 H new ATOM 0 HB2 CYS A 73 0.432 -6.441 -3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -1.095 -5.590 -3.634 1.00 0.00 H new ATOM 0 HG CYS A 73 -0.651 -4.912 -1.196 1.00 0.00 H new ATOM 530 N ALA A 74 -2.381 -9.165 -2.106 1.00 0.00 N ATOM 531 CA ALA A 74 -3.341 -9.579 -1.080 1.00 0.00 C ATOM 532 C ALA A 74 -3.442 -8.507 -0.006 1.00 0.00 C ATOM 533 O ALA A 74 -4.521 -8.017 0.310 1.00 0.00 O ATOM 534 CB ALA A 74 -2.879 -10.879 -0.406 1.00 0.00 C ATOM 0 H ALA A 74 -1.702 -9.894 -2.325 1.00 0.00 H new ATOM 0 HA ALA A 74 -4.306 -9.732 -1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -3.604 -11.172 0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -2.798 -11.668 -1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -1.907 -10.721 0.062 1.00 0.00 H new ATOM 540 N SER A 75 -2.281 -8.043 0.469 1.00 0.00 N ATOM 541 CA SER A 75 -2.148 -7.041 1.520 1.00 0.00 C ATOM 542 C SER A 75 -2.841 -5.724 1.167 1.00 0.00 C ATOM 543 O SER A 75 -2.925 -4.814 1.976 1.00 0.00 O ATOM 544 CB SER A 75 -0.669 -6.765 1.793 1.00 0.00 C ATOM 545 OG SER A 75 0.226 -7.639 1.128 1.00 0.00 O ATOM 0 H SER A 75 -1.381 -8.369 0.117 1.00 0.00 H new ATOM 0 HA SER A 75 -2.633 -7.448 2.407 1.00 0.00 H new ATOM 0 HB2 SER A 75 -0.443 -5.741 1.497 1.00 0.00 H new ATOM 0 HB3 SER A 75 -0.492 -6.833 2.866 1.00 0.00 H new ATOM 0 HG SER A 75 0.294 -7.382 0.185 1.00 0.00 H new ATOM 551 N CYS A 76 -3.170 -5.522 -0.107 1.00 0.00 N ATOM 552 CA CYS A 76 -3.872 -4.359 -0.628 1.00 0.00 C ATOM 553 C CYS A 76 -5.279 -4.675 -1.152 1.00 0.00 C ATOM 554 O CYS A 76 -6.086 -3.746 -1.145 1.00 0.00 O ATOM 555 CB CYS A 76 -2.984 -3.733 -1.678 1.00 0.00 C ATOM 556 SG CYS A 76 -1.668 -2.772 -0.901 1.00 0.00 S ATOM 0 H CYS A 76 -2.942 -6.199 -0.836 1.00 0.00 H new ATOM 0 HA CYS A 76 -4.055 -3.653 0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.551 -4.511 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.577 -3.090 -2.328 1.00 0.00 H new ATOM 0 HG CYS A 76 -0.610 -2.795 -1.656 1.00 0.00 H new ATOM 561 N GLY A 77 -5.583 -5.892 -1.613 1.00 0.00 N ATOM 562 CA GLY A 77 -6.926 -6.212 -2.076 1.00 0.00 C ATOM 563 C GLY A 77 -7.854 -6.552 -0.904 1.00 0.00 C ATOM 564 O GLY A 77 -9.067 -6.374 -1.047 1.00 0.00 O ATOM 0 H GLY A 77 -4.919 -6.663 -1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -7.333 -5.366 -2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -6.884 -7.055 -2.765 1.00 0.00 H new