USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 289 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 68 TYR OH : rot 81:sc= 0.196 USER MOD Set 1.2: A 80 ASN :FLIP amide:sc= -0.0457 F(o=-2.4,f=0.15) USER MOD Single : A 45 SER OG : rot 40:sc= 0.204 USER MOD Single : A 49 GLN : amide:sc= -4.97 K(o=-5,f=-13!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -1.39 X(o=-1.4,f=-1.9!) USER MOD Single : A 57 ASN : amide:sc= -2.47 K(o=-2.5,f=-5.5!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.0124 X(o=-0.012,f=0.026) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS :FLIP no HD1:sc= -0.253 F(o=-1.7,f=-0.25) USER MOD Single : A 85 LYS NZ :NH3+ -160:sc= 1.06 (180deg=1.01) USER MOD Single : A 89 SER OG : rot 16:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -0.446 -21.160 -10.511 1.00 0.00 N ATOM 2 CA SER A 45 -0.655 -19.694 -10.681 1.00 0.00 C ATOM 3 C SER A 45 -2.086 -19.314 -10.288 1.00 0.00 C ATOM 4 O SER A 45 -2.856 -20.144 -9.844 1.00 0.00 O ATOM 5 CB SER A 45 -0.421 -19.430 -12.168 1.00 0.00 C ATOM 6 OG SER A 45 0.899 -19.832 -12.513 1.00 0.00 O ATOM 0 HA SER A 45 0.014 -19.107 -10.052 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.149 -19.979 -12.766 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.561 -18.372 -12.388 1.00 0.00 H new ATOM 0 HG SER A 45 1.118 -20.668 -12.051 1.00 0.00 H new ATOM 14 N ASP A 46 -2.442 -18.065 -10.449 1.00 0.00 N ATOM 15 CA ASP A 46 -3.821 -17.621 -10.088 1.00 0.00 C ATOM 16 C ASP A 46 -4.200 -16.371 -10.888 1.00 0.00 C ATOM 17 O ASP A 46 -4.662 -15.388 -10.338 1.00 0.00 O ATOM 18 CB ASP A 46 -3.755 -17.303 -8.594 1.00 0.00 C ATOM 19 CG ASP A 46 -5.165 -17.030 -8.067 1.00 0.00 C ATOM 20 OD1 ASP A 46 -5.906 -17.984 -7.894 1.00 0.00 O ATOM 21 OD2 ASP A 46 -5.481 -15.873 -7.845 1.00 0.00 O ATOM 0 H ASP A 46 -1.835 -17.332 -10.816 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.572 -18.379 -10.310 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.309 -18.137 -8.053 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.118 -16.435 -8.424 1.00 0.00 H new ATOM 26 N GLY A 47 -4.007 -16.404 -12.182 1.00 0.00 N ATOM 27 CA GLY A 47 -4.353 -15.225 -13.029 1.00 0.00 C ATOM 28 C GLY A 47 -3.076 -14.632 -13.626 1.00 0.00 C ATOM 29 O GLY A 47 -2.166 -14.252 -12.914 1.00 0.00 O ATOM 0 H GLY A 47 -3.623 -17.201 -12.690 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.035 -15.524 -13.825 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.870 -14.474 -12.432 1.00 0.00 H new ATOM 33 N ASP A 48 -3.003 -14.553 -14.931 1.00 0.00 N ATOM 34 CA ASP A 48 -1.789 -13.988 -15.587 1.00 0.00 C ATOM 35 C ASP A 48 -1.946 -12.474 -15.773 1.00 0.00 C ATOM 36 O ASP A 48 -2.000 -11.976 -16.883 1.00 0.00 O ATOM 37 CB ASP A 48 -1.709 -14.696 -16.942 1.00 0.00 C ATOM 38 CG ASP A 48 -0.655 -15.804 -16.884 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.727 -16.615 -15.976 1.00 0.00 O ATOM 40 OD2 ASP A 48 0.205 -15.823 -17.749 1.00 0.00 O ATOM 0 H ASP A 48 -3.736 -14.857 -15.571 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.886 -14.140 -14.995 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.680 -15.118 -17.200 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.455 -13.979 -17.723 1.00 0.00 H new ATOM 45 N GLN A 49 -2.017 -11.741 -14.691 1.00 0.00 N ATOM 46 CA GLN A 49 -2.169 -10.258 -14.793 1.00 0.00 C ATOM 47 C GLN A 49 -0.805 -9.604 -15.031 1.00 0.00 C ATOM 48 O GLN A 49 -0.667 -8.718 -15.853 1.00 0.00 O ATOM 49 CB GLN A 49 -2.744 -9.822 -13.445 1.00 0.00 C ATOM 50 CG GLN A 49 -4.204 -10.267 -13.343 1.00 0.00 C ATOM 51 CD GLN A 49 -4.264 -11.734 -12.912 1.00 0.00 C ATOM 52 OE1 GLN A 49 -4.865 -12.551 -13.580 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.661 -12.103 -11.816 1.00 0.00 N ATOM 0 H GLN A 49 -1.976 -12.106 -13.740 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.813 -9.965 -15.623 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.163 -10.257 -12.632 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.675 -8.739 -13.342 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.735 -9.644 -12.623 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.702 -10.139 -14.304 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.156 -11.416 -11.256 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.694 -13.078 -11.519 1.00 0.00 H new ATOM 62 N CYS A 50 0.202 -10.040 -14.316 1.00 0.00 N ATOM 63 CA CYS A 50 1.563 -9.452 -14.491 1.00 0.00 C ATOM 64 C CYS A 50 2.441 -10.395 -15.321 1.00 0.00 C ATOM 65 O CYS A 50 3.525 -10.769 -14.911 1.00 0.00 O ATOM 66 CB CYS A 50 2.115 -9.309 -13.073 1.00 0.00 C ATOM 67 SG CYS A 50 3.667 -8.380 -13.122 1.00 0.00 S ATOM 0 H CYS A 50 0.139 -10.780 -13.617 1.00 0.00 H new ATOM 0 HA CYS A 50 1.540 -8.497 -15.016 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.391 -8.796 -12.439 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.281 -10.293 -12.635 1.00 0.00 H new ATOM 72 N ALA A 51 1.976 -10.783 -16.481 1.00 0.00 N ATOM 73 CA ALA A 51 2.773 -11.706 -17.344 1.00 0.00 C ATOM 74 C ALA A 51 3.721 -10.910 -18.247 1.00 0.00 C ATOM 75 O ALA A 51 4.923 -11.092 -18.208 1.00 0.00 O ATOM 76 CB ALA A 51 1.737 -12.453 -18.184 1.00 0.00 C ATOM 0 H ALA A 51 1.076 -10.499 -16.869 1.00 0.00 H new ATOM 0 HA ALA A 51 3.393 -12.384 -16.757 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.244 -13.154 -18.848 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.061 -13.000 -17.526 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.167 -11.739 -18.778 1.00 0.00 H new ATOM 82 N SER A 52 3.186 -10.033 -19.060 1.00 0.00 N ATOM 83 CA SER A 52 4.052 -9.225 -19.973 1.00 0.00 C ATOM 84 C SER A 52 4.319 -7.840 -19.374 1.00 0.00 C ATOM 85 O SER A 52 4.570 -6.887 -20.086 1.00 0.00 O ATOM 86 CB SER A 52 3.251 -9.102 -21.268 1.00 0.00 C ATOM 87 OG SER A 52 3.204 -10.369 -21.912 1.00 0.00 O ATOM 0 H SER A 52 2.187 -9.842 -19.131 1.00 0.00 H new ATOM 0 HA SER A 52 5.025 -9.690 -20.134 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.241 -8.753 -21.053 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.711 -8.364 -21.925 1.00 0.00 H new ATOM 0 HG SER A 52 2.689 -10.295 -22.743 1.00 0.00 H new ATOM 93 N SER A 53 4.269 -7.722 -18.066 1.00 0.00 N ATOM 94 CA SER A 53 4.522 -6.399 -17.404 1.00 0.00 C ATOM 95 C SER A 53 3.645 -5.295 -18.027 1.00 0.00 C ATOM 96 O SER A 53 4.116 -4.526 -18.841 1.00 0.00 O ATOM 97 CB SER A 53 6.006 -6.107 -17.642 1.00 0.00 C ATOM 98 OG SER A 53 6.756 -7.298 -17.451 1.00 0.00 O ATOM 0 H SER A 53 4.063 -8.489 -17.426 1.00 0.00 H new ATOM 0 HA SER A 53 4.276 -6.426 -16.342 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.156 -5.727 -18.653 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.351 -5.333 -16.956 1.00 0.00 H new ATOM 0 HG SER A 53 7.706 -7.114 -17.604 1.00 0.00 H new ATOM 104 N PRO A 54 2.392 -5.248 -17.626 1.00 0.00 N ATOM 105 CA PRO A 54 1.469 -4.218 -18.168 1.00 0.00 C ATOM 106 C PRO A 54 1.800 -2.836 -17.594 1.00 0.00 C ATOM 107 O PRO A 54 1.482 -1.820 -18.184 1.00 0.00 O ATOM 108 CB PRO A 54 0.093 -4.684 -17.700 1.00 0.00 C ATOM 109 CG PRO A 54 0.355 -5.511 -16.483 1.00 0.00 C ATOM 110 CD PRO A 54 1.721 -6.126 -16.651 1.00 0.00 C ATOM 0 HA PRO A 54 1.535 -4.118 -19.251 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.553 -3.837 -17.469 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.409 -5.267 -18.472 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.317 -4.896 -15.584 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.405 -6.285 -16.372 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.262 -6.159 -15.706 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.655 -7.151 -17.017 1.00 0.00 H new ATOM 118 N CYS A 55 2.430 -2.790 -16.446 1.00 0.00 N ATOM 119 CA CYS A 55 2.780 -1.471 -15.825 1.00 0.00 C ATOM 120 C CYS A 55 3.686 -0.667 -16.762 1.00 0.00 C ATOM 121 O CYS A 55 4.812 -1.046 -17.027 1.00 0.00 O ATOM 122 CB CYS A 55 3.523 -1.812 -14.529 1.00 0.00 C ATOM 123 SG CYS A 55 2.453 -2.792 -13.441 1.00 0.00 S ATOM 0 H CYS A 55 2.718 -3.609 -15.910 1.00 0.00 H new ATOM 0 HA CYS A 55 1.894 -0.865 -15.636 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.432 -2.369 -14.757 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.829 -0.896 -14.023 1.00 0.00 H new ATOM 128 N GLN A 56 3.200 0.439 -17.267 1.00 0.00 N ATOM 129 CA GLN A 56 4.023 1.276 -18.192 1.00 0.00 C ATOM 130 C GLN A 56 4.873 2.278 -17.400 1.00 0.00 C ATOM 131 O GLN A 56 5.025 2.168 -16.200 1.00 0.00 O ATOM 132 CB GLN A 56 3.004 2.013 -19.066 1.00 0.00 C ATOM 133 CG GLN A 56 2.889 1.316 -20.424 1.00 0.00 C ATOM 134 CD GLN A 56 2.069 0.034 -20.274 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.614 -1.053 -20.275 1.00 0.00 O ATOM 136 NE2 GLN A 56 0.774 0.113 -20.142 1.00 0.00 N ATOM 0 H GLN A 56 2.265 0.799 -17.077 1.00 0.00 H new ATOM 0 HA GLN A 56 4.715 0.676 -18.782 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.032 2.031 -18.572 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.311 3.050 -19.203 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.415 1.981 -21.146 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.881 1.082 -20.809 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.316 1.024 -20.141 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.219 -0.737 -20.040 1.00 0.00 H new ATOM 145 N ASN A 57 5.427 3.257 -18.075 1.00 0.00 N ATOM 146 CA ASN A 57 6.276 4.288 -17.388 1.00 0.00 C ATOM 147 C ASN A 57 7.415 3.629 -16.600 1.00 0.00 C ATOM 148 O ASN A 57 7.962 4.218 -15.685 1.00 0.00 O ATOM 149 CB ASN A 57 5.336 5.043 -16.439 1.00 0.00 C ATOM 150 CG ASN A 57 4.153 5.642 -17.214 1.00 0.00 C ATOM 151 OD1 ASN A 57 3.064 5.749 -16.686 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.316 6.047 -18.447 1.00 0.00 N ATOM 0 H ASN A 57 5.328 3.389 -19.082 1.00 0.00 H new ATOM 0 HA ASN A 57 6.743 4.957 -18.111 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.968 4.366 -15.668 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.884 5.836 -15.931 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.531 6.450 -18.959 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.228 5.960 -18.896 1.00 0.00 H new ATOM 159 N GLY A 58 7.783 2.420 -16.948 1.00 0.00 N ATOM 160 CA GLY A 58 8.893 1.730 -16.222 1.00 0.00 C ATOM 161 C GLY A 58 8.525 1.563 -14.747 1.00 0.00 C ATOM 162 O GLY A 58 9.348 1.747 -13.870 1.00 0.00 O ATOM 0 H GLY A 58 7.362 1.881 -17.705 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.082 0.755 -16.671 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.813 2.307 -16.313 1.00 0.00 H new ATOM 166 N GLY A 59 7.295 1.216 -14.471 1.00 0.00 N ATOM 167 CA GLY A 59 6.863 1.036 -13.054 1.00 0.00 C ATOM 168 C GLY A 59 7.091 -0.416 -12.629 1.00 0.00 C ATOM 169 O GLY A 59 7.359 -1.276 -13.445 1.00 0.00 O ATOM 0 H GLY A 59 6.569 1.049 -15.168 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.423 1.708 -12.404 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.810 1.295 -12.949 1.00 0.00 H new ATOM 173 N SER A 60 6.981 -0.692 -11.353 1.00 0.00 N ATOM 174 CA SER A 60 7.187 -2.088 -10.862 1.00 0.00 C ATOM 175 C SER A 60 5.857 -2.846 -10.872 1.00 0.00 C ATOM 176 O SER A 60 4.866 -2.386 -10.335 1.00 0.00 O ATOM 177 CB SER A 60 7.716 -1.936 -9.434 1.00 0.00 C ATOM 178 OG SER A 60 9.092 -2.291 -9.403 1.00 0.00 O ATOM 0 H SER A 60 6.757 -0.009 -10.630 1.00 0.00 H new ATOM 0 HA SER A 60 7.879 -2.652 -11.488 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.586 -0.909 -9.093 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.149 -2.572 -8.754 1.00 0.00 H new ATOM 0 HG SER A 60 9.435 -2.193 -8.490 1.00 0.00 H new ATOM 184 N CYS A 61 5.830 -4.002 -11.485 1.00 0.00 N ATOM 185 CA CYS A 61 4.567 -4.797 -11.542 1.00 0.00 C ATOM 186 C CYS A 61 4.514 -5.802 -10.388 1.00 0.00 C ATOM 187 O CYS A 61 5.421 -6.591 -10.197 1.00 0.00 O ATOM 188 CB CYS A 61 4.621 -5.522 -12.888 1.00 0.00 C ATOM 189 SG CYS A 61 3.085 -6.445 -13.147 1.00 0.00 S ATOM 0 H CYS A 61 6.631 -4.430 -11.950 1.00 0.00 H new ATOM 0 HA CYS A 61 3.680 -4.170 -11.450 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.764 -4.802 -13.694 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.473 -6.201 -12.912 1.00 0.00 H new ATOM 194 N LYS A 62 3.452 -5.780 -9.624 1.00 0.00 N ATOM 195 CA LYS A 62 3.320 -6.730 -8.482 1.00 0.00 C ATOM 196 C LYS A 62 1.981 -7.469 -8.570 1.00 0.00 C ATOM 197 O LYS A 62 0.974 -6.897 -8.943 1.00 0.00 O ATOM 198 CB LYS A 62 3.371 -5.855 -7.229 1.00 0.00 C ATOM 199 CG LYS A 62 4.802 -5.817 -6.685 1.00 0.00 C ATOM 200 CD LYS A 62 4.959 -6.861 -5.576 1.00 0.00 C ATOM 201 CE LYS A 62 4.817 -8.264 -6.171 1.00 0.00 C ATOM 202 NZ LYS A 62 5.413 -9.173 -5.153 1.00 0.00 N ATOM 0 H LYS A 62 2.667 -5.140 -9.744 1.00 0.00 H new ATOM 0 HA LYS A 62 4.104 -7.487 -8.478 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.034 -4.845 -7.465 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.694 -6.248 -6.471 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.512 -6.015 -7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.028 -4.824 -6.298 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.932 -6.755 -5.097 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.205 -6.704 -4.805 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.772 -8.510 -6.357 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.338 -8.343 -7.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.354 -10.156 -5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.410 -8.918 -5.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.892 -9.080 -4.258 1.00 0.00 H new ATOM 216 N ASP A 63 1.965 -8.733 -8.231 1.00 0.00 N ATOM 217 CA ASP A 63 0.693 -9.514 -8.297 1.00 0.00 C ATOM 218 C ASP A 63 -0.024 -9.480 -6.942 1.00 0.00 C ATOM 219 O ASP A 63 0.555 -9.786 -5.917 1.00 0.00 O ATOM 220 CB ASP A 63 1.114 -10.945 -8.658 1.00 0.00 C ATOM 221 CG ASP A 63 2.053 -11.506 -7.584 1.00 0.00 C ATOM 222 OD1 ASP A 63 3.251 -11.314 -7.714 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.557 -12.117 -6.652 1.00 0.00 O ATOM 0 H ASP A 63 2.779 -9.258 -7.911 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.003 -9.104 -9.029 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.232 -11.580 -8.748 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.613 -10.952 -9.627 1.00 0.00 H new ATOM 228 N GLN A 64 -1.280 -9.111 -6.936 1.00 0.00 N ATOM 229 CA GLN A 64 -2.044 -9.055 -5.654 1.00 0.00 C ATOM 230 C GLN A 64 -3.307 -9.912 -5.762 1.00 0.00 C ATOM 231 O GLN A 64 -4.356 -9.548 -5.269 1.00 0.00 O ATOM 232 CB GLN A 64 -2.411 -7.581 -5.475 1.00 0.00 C ATOM 233 CG GLN A 64 -1.135 -6.748 -5.339 1.00 0.00 C ATOM 234 CD GLN A 64 -0.567 -6.910 -3.928 1.00 0.00 C ATOM 235 OE1 GLN A 64 0.444 -7.559 -3.738 1.00 0.00 O ATOM 236 NE2 GLN A 64 -1.177 -6.345 -2.922 1.00 0.00 N ATOM 0 H GLN A 64 -1.810 -8.846 -7.766 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.468 -9.435 -4.810 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.994 -7.235 -6.328 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.035 -7.456 -4.590 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.399 -7.067 -6.077 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.351 -5.698 -5.537 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.025 -5.801 -3.080 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.806 -6.448 -1.978 1.00 0.00 H new ATOM 245 N LEU A 65 -3.208 -11.053 -6.404 1.00 0.00 N ATOM 246 CA LEU A 65 -4.394 -11.960 -6.567 1.00 0.00 C ATOM 247 C LEU A 65 -5.493 -11.258 -7.373 1.00 0.00 C ATOM 248 O LEU A 65 -5.684 -10.065 -7.268 1.00 0.00 O ATOM 249 CB LEU A 65 -4.884 -12.288 -5.149 1.00 0.00 C ATOM 250 CG LEU A 65 -5.438 -13.713 -5.117 1.00 0.00 C ATOM 251 CD1 LEU A 65 -5.316 -14.277 -3.701 1.00 0.00 C ATOM 252 CD2 LEU A 65 -6.911 -13.695 -5.534 1.00 0.00 C ATOM 0 H LEU A 65 -2.347 -11.399 -6.827 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.130 -12.868 -7.109 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.064 -12.189 -4.438 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -5.655 -11.580 -4.847 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.871 -14.339 -5.806 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.711 -15.293 -3.679 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.268 -14.289 -3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.882 -13.652 -3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -7.308 -14.710 -5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -7.477 -13.069 -4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.998 -13.293 -6.543 1.00 0.00 H new ATOM 264 N GLN A 66 -6.217 -12.000 -8.178 1.00 0.00 N ATOM 265 CA GLN A 66 -7.316 -11.403 -9.014 1.00 0.00 C ATOM 266 C GLN A 66 -6.751 -10.347 -9.975 1.00 0.00 C ATOM 267 O GLN A 66 -6.538 -10.616 -11.142 1.00 0.00 O ATOM 268 CB GLN A 66 -8.316 -10.772 -8.025 1.00 0.00 C ATOM 269 CG GLN A 66 -9.636 -11.549 -8.054 1.00 0.00 C ATOM 270 CD GLN A 66 -10.558 -11.030 -6.949 1.00 0.00 C ATOM 271 OE1 GLN A 66 -10.745 -9.838 -6.808 1.00 0.00 O ATOM 272 NE2 GLN A 66 -11.146 -11.882 -6.154 1.00 0.00 N ATOM 0 H GLN A 66 -6.094 -13.006 -8.295 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.802 -12.159 -9.631 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.900 -10.781 -7.018 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.492 -9.729 -8.287 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.116 -11.435 -9.026 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.447 -12.613 -7.914 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.989 -12.883 -6.273 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.763 -11.547 -5.414 1.00 0.00 H new ATOM 281 N SER A 67 -6.508 -9.150 -9.498 1.00 0.00 N ATOM 282 CA SER A 67 -5.960 -8.080 -10.383 1.00 0.00 C ATOM 283 C SER A 67 -4.471 -7.867 -10.098 1.00 0.00 C ATOM 284 O SER A 67 -3.803 -8.734 -9.567 1.00 0.00 O ATOM 285 CB SER A 67 -6.761 -6.826 -10.028 1.00 0.00 C ATOM 286 OG SER A 67 -6.401 -6.395 -8.722 1.00 0.00 O ATOM 0 H SER A 67 -6.667 -8.869 -8.530 1.00 0.00 H new ATOM 0 HA SER A 67 -6.046 -8.333 -11.440 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.562 -6.036 -10.752 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.829 -7.038 -10.072 1.00 0.00 H new ATOM 0 HG SER A 67 -6.911 -5.590 -8.491 1.00 0.00 H new ATOM 292 N TYR A 68 -3.948 -6.719 -10.450 1.00 0.00 N ATOM 293 CA TYR A 68 -2.500 -6.441 -10.204 1.00 0.00 C ATOM 294 C TYR A 68 -2.310 -5.011 -9.691 1.00 0.00 C ATOM 295 O TYR A 68 -3.246 -4.236 -9.620 1.00 0.00 O ATOM 296 CB TYR A 68 -1.812 -6.620 -11.564 1.00 0.00 C ATOM 297 CG TYR A 68 -2.438 -5.700 -12.591 1.00 0.00 C ATOM 298 CD1 TYR A 68 -1.946 -4.400 -12.762 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.511 -6.149 -13.370 1.00 0.00 C ATOM 300 CE1 TYR A 68 -2.526 -3.551 -13.710 1.00 0.00 C ATOM 301 CE2 TYR A 68 -4.091 -5.300 -14.319 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.600 -4.000 -14.488 1.00 0.00 C ATOM 303 OH TYR A 68 -4.173 -3.163 -15.424 1.00 0.00 O ATOM 0 H TYR A 68 -4.463 -5.961 -10.898 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.082 -7.107 -9.449 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.747 -6.404 -11.473 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.900 -7.656 -11.891 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.118 -4.053 -12.161 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.891 -7.151 -13.238 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.145 -2.549 -13.842 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.917 -5.648 -14.921 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.634 -3.169 -16.242 1.00 0.00 H new ATOM 313 N ILE A 69 -1.100 -4.659 -9.338 1.00 0.00 N ATOM 314 CA ILE A 69 -0.829 -3.280 -8.833 1.00 0.00 C ATOM 315 C ILE A 69 0.489 -2.761 -9.419 1.00 0.00 C ATOM 316 O ILE A 69 1.532 -3.367 -9.251 1.00 0.00 O ATOM 317 CB ILE A 69 -0.744 -3.422 -7.307 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.476 -2.052 -6.680 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.388 -4.383 -6.928 1.00 0.00 C ATOM 320 CD1 ILE A 69 -0.571 -2.159 -5.157 1.00 0.00 C ATOM 0 H ILE A 69 -0.285 -5.271 -9.378 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.601 -2.567 -9.121 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.689 -3.819 -6.936 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.513 -1.695 -6.969 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.198 -1.324 -7.050 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.439 -4.476 -5.843 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.197 -5.362 -7.367 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.335 -3.996 -7.304 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.380 -1.183 -4.711 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.569 -2.497 -4.878 1.00 0.00 H new ATOM 0 HD13 ILE A 69 0.168 -2.874 -4.796 1.00 0.00 H new ATOM 332 N CYS A 70 0.447 -1.649 -10.107 1.00 0.00 N ATOM 333 CA CYS A 70 1.693 -1.090 -10.711 1.00 0.00 C ATOM 334 C CYS A 70 2.326 -0.061 -9.769 1.00 0.00 C ATOM 335 O CYS A 70 1.653 0.797 -9.231 1.00 0.00 O ATOM 336 CB CYS A 70 1.244 -0.414 -12.007 1.00 0.00 C ATOM 337 SG CYS A 70 0.786 -1.671 -13.226 1.00 0.00 S ATOM 0 H CYS A 70 -0.398 -1.103 -10.277 1.00 0.00 H new ATOM 0 HA CYS A 70 2.440 -1.863 -10.891 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.396 0.242 -11.811 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.046 0.211 -12.399 1.00 0.00 H new ATOM 342 N PHE A 71 3.617 -0.141 -9.579 1.00 0.00 N ATOM 343 CA PHE A 71 4.312 0.833 -8.685 1.00 0.00 C ATOM 344 C PHE A 71 5.076 1.853 -9.533 1.00 0.00 C ATOM 345 O PHE A 71 6.292 1.848 -9.583 1.00 0.00 O ATOM 346 CB PHE A 71 5.274 -0.012 -7.850 1.00 0.00 C ATOM 347 CG PHE A 71 4.516 -0.673 -6.724 1.00 0.00 C ATOM 348 CD1 PHE A 71 4.146 0.071 -5.598 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.182 -2.030 -6.807 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.442 -0.541 -4.554 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.478 -2.643 -5.763 1.00 0.00 C ATOM 352 CZ PHE A 71 3.109 -1.899 -4.637 1.00 0.00 C ATOM 0 H PHE A 71 4.223 -0.842 -10.006 1.00 0.00 H new ATOM 0 HA PHE A 71 3.622 1.393 -8.054 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.748 -0.768 -8.476 1.00 0.00 H new ATOM 0 HB3 PHE A 71 6.070 0.615 -7.448 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.404 1.118 -5.534 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.467 -2.604 -7.676 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.156 0.034 -3.685 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.220 -3.690 -5.827 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.567 -2.372 -3.831 1.00 0.00 H new ATOM 362 N CYS A 72 4.364 2.716 -10.210 1.00 0.00 N ATOM 363 CA CYS A 72 5.030 3.736 -11.075 1.00 0.00 C ATOM 364 C CYS A 72 5.444 4.955 -10.249 1.00 0.00 C ATOM 365 O CYS A 72 5.223 5.013 -9.054 1.00 0.00 O ATOM 366 CB CYS A 72 3.972 4.128 -12.107 1.00 0.00 C ATOM 367 SG CYS A 72 3.550 2.686 -13.114 1.00 0.00 S ATOM 0 H CYS A 72 3.345 2.759 -10.201 1.00 0.00 H new ATOM 0 HA CYS A 72 5.937 3.348 -11.539 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.082 4.508 -11.605 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.347 4.931 -12.741 1.00 0.00 H new ATOM 372 N LEU A 73 6.041 5.931 -10.885 1.00 0.00 N ATOM 373 CA LEU A 73 6.473 7.160 -10.153 1.00 0.00 C ATOM 374 C LEU A 73 5.256 8.040 -9.844 1.00 0.00 C ATOM 375 O LEU A 73 4.208 7.865 -10.437 1.00 0.00 O ATOM 376 CB LEU A 73 7.422 7.885 -11.112 1.00 0.00 C ATOM 377 CG LEU A 73 8.636 7.001 -11.380 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.341 7.450 -12.668 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.604 7.096 -10.198 1.00 0.00 C ATOM 0 H LEU A 73 6.249 5.929 -11.884 1.00 0.00 H new ATOM 0 HA LEU A 73 6.954 6.927 -9.203 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.910 8.113 -12.047 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.737 8.835 -10.681 1.00 0.00 H new ATOM 0 HG LEU A 73 8.309 5.968 -11.501 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.206 6.813 -12.850 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.650 7.372 -13.507 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.668 8.484 -12.562 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.472 6.465 -10.387 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.927 8.130 -10.074 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.103 6.761 -9.290 1.00 0.00 H new ATOM 391 N PRO A 74 5.428 8.977 -8.936 1.00 0.00 N ATOM 392 CA PRO A 74 4.311 9.885 -8.586 1.00 0.00 C ATOM 393 C PRO A 74 3.983 10.818 -9.762 1.00 0.00 C ATOM 394 O PRO A 74 2.981 11.509 -9.743 1.00 0.00 O ATOM 395 CB PRO A 74 4.839 10.667 -7.385 1.00 0.00 C ATOM 396 CG PRO A 74 6.326 10.605 -7.512 1.00 0.00 C ATOM 397 CD PRO A 74 6.646 9.286 -8.164 1.00 0.00 C ATOM 0 HA PRO A 74 3.385 9.356 -8.361 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.484 11.697 -7.397 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.503 10.225 -6.447 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.699 11.435 -8.112 1.00 0.00 H new ATOM 0 HG3 PRO A 74 6.802 10.680 -6.534 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.522 9.359 -8.809 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.859 8.514 -7.424 1.00 0.00 H new ATOM 405 N ALA A 75 4.809 10.841 -10.788 1.00 0.00 N ATOM 406 CA ALA A 75 4.522 11.726 -11.956 1.00 0.00 C ATOM 407 C ALA A 75 3.698 10.978 -13.017 1.00 0.00 C ATOM 408 O ALA A 75 3.521 11.464 -14.119 1.00 0.00 O ATOM 409 CB ALA A 75 5.897 12.098 -12.513 1.00 0.00 C ATOM 0 H ALA A 75 5.662 10.287 -10.862 1.00 0.00 H new ATOM 0 HA ALA A 75 3.940 12.602 -11.671 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.775 12.750 -13.378 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.472 12.616 -11.746 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.425 11.193 -12.813 1.00 0.00 H new ATOM 415 N PHE A 76 3.192 9.805 -12.700 1.00 0.00 N ATOM 416 CA PHE A 76 2.383 9.043 -13.699 1.00 0.00 C ATOM 417 C PHE A 76 0.995 8.726 -13.133 1.00 0.00 C ATOM 418 O PHE A 76 0.774 8.794 -11.939 1.00 0.00 O ATOM 419 CB PHE A 76 3.166 7.753 -13.944 1.00 0.00 C ATOM 420 CG PHE A 76 4.416 8.062 -14.736 1.00 0.00 C ATOM 421 CD1 PHE A 76 4.328 8.754 -15.949 1.00 0.00 C ATOM 422 CD2 PHE A 76 5.664 7.652 -14.253 1.00 0.00 C ATOM 423 CE1 PHE A 76 5.489 9.038 -16.679 1.00 0.00 C ATOM 424 CE2 PHE A 76 6.824 7.937 -14.982 1.00 0.00 C ATOM 425 CZ PHE A 76 6.737 8.629 -16.194 1.00 0.00 C ATOM 0 H PHE A 76 3.306 9.348 -11.795 1.00 0.00 H new ATOM 0 HA PHE A 76 2.229 9.609 -14.618 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.431 7.290 -12.993 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.548 7.037 -14.486 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.365 9.069 -16.322 1.00 0.00 H new ATOM 0 HD2 PHE A 76 5.732 7.116 -13.318 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.422 9.572 -17.615 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.787 7.622 -14.608 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.633 8.848 -16.756 1.00 0.00 H new ATOM 435 N GLU A 77 0.063 8.381 -13.986 1.00 0.00 N ATOM 436 CA GLU A 77 -1.314 8.056 -13.508 1.00 0.00 C ATOM 437 C GLU A 77 -1.970 7.030 -14.438 1.00 0.00 C ATOM 438 O GLU A 77 -1.450 6.714 -15.493 1.00 0.00 O ATOM 439 CB GLU A 77 -2.074 9.383 -13.553 1.00 0.00 C ATOM 440 CG GLU A 77 -2.974 9.502 -12.321 1.00 0.00 C ATOM 441 CD GLU A 77 -2.115 9.782 -11.086 1.00 0.00 C ATOM 442 OE1 GLU A 77 -1.528 8.844 -10.572 1.00 0.00 O ATOM 443 OE2 GLU A 77 -2.060 10.928 -10.675 1.00 0.00 O ATOM 0 H GLU A 77 0.198 8.311 -14.995 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.311 7.622 -12.508 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.371 10.215 -13.584 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.674 9.439 -14.461 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.698 10.304 -12.463 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.541 8.582 -12.182 1.00 0.00 H new ATOM 450 N GLY A 78 -3.108 6.513 -14.052 1.00 0.00 N ATOM 451 CA GLY A 78 -3.810 5.506 -14.901 1.00 0.00 C ATOM 452 C GLY A 78 -3.648 4.115 -14.286 1.00 0.00 C ATOM 453 O GLY A 78 -2.682 3.842 -13.599 1.00 0.00 O ATOM 0 H GLY A 78 -3.583 6.747 -13.180 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.867 5.758 -14.983 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.401 5.518 -15.911 1.00 0.00 H new ATOM 457 N ARG A 79 -4.586 3.233 -14.530 1.00 0.00 N ATOM 458 CA ARG A 79 -4.490 1.850 -13.962 1.00 0.00 C ATOM 459 C ARG A 79 -3.217 1.164 -14.464 1.00 0.00 C ATOM 460 O ARG A 79 -2.479 0.570 -13.701 1.00 0.00 O ATOM 461 CB ARG A 79 -5.732 1.114 -14.470 1.00 0.00 C ATOM 462 CG ARG A 79 -5.793 -0.279 -13.841 1.00 0.00 C ATOM 463 CD ARG A 79 -6.672 -0.236 -12.589 1.00 0.00 C ATOM 464 NE ARG A 79 -6.329 -1.479 -11.834 1.00 0.00 N ATOM 465 CZ ARG A 79 -5.326 -1.508 -10.979 1.00 0.00 C ATOM 466 NH1 ARG A 79 -4.456 -0.527 -10.912 1.00 0.00 N ATOM 467 NH2 ARG A 79 -5.187 -2.539 -10.192 1.00 0.00 N ATOM 0 H ARG A 79 -5.415 3.410 -15.098 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.444 1.856 -12.873 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.630 1.678 -14.218 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.701 1.033 -15.557 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.196 -0.995 -14.557 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.790 -0.617 -13.582 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.470 0.655 -11.995 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.730 -0.212 -12.850 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.882 -2.323 -11.983 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -4.548 0.280 -11.530 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -3.688 -0.571 -10.242 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -5.851 -3.312 -10.242 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -4.415 -2.572 -9.527 1.00 0.00 H new ATOM 481 N ASN A 80 -2.957 1.251 -15.743 1.00 0.00 N ATOM 482 CA ASN A 80 -1.730 0.617 -16.309 1.00 0.00 C ATOM 483 C ASN A 80 -0.635 1.671 -16.501 1.00 0.00 C ATOM 484 O ASN A 80 0.246 1.521 -17.325 1.00 0.00 O ATOM 485 CB ASN A 80 -2.165 0.046 -17.659 1.00 0.00 C ATOM 486 CG ASN A 80 -2.881 -1.288 -17.442 1.00 0.00 C ATOM 487 OD1 ASN A 80 -2.231 -2.283 -16.904 1.00 0.00 O flip ATOM 488 ND2 ASN A 80 -4.045 -1.427 -17.765 1.00 0.00 N flip ATOM 0 H ASN A 80 -3.544 1.736 -16.422 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.322 -0.153 -15.654 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.827 0.748 -18.166 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -1.297 -0.096 -18.303 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.554 -0.650 -18.186 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -4.513 -2.321 -17.615 1.00 0.00 H new ATOM 495 N CYS A 81 -0.687 2.742 -15.742 1.00 0.00 N ATOM 496 CA CYS A 81 0.341 3.826 -15.864 1.00 0.00 C ATOM 497 C CYS A 81 0.454 4.307 -17.316 1.00 0.00 C ATOM 498 O CYS A 81 1.510 4.253 -17.918 1.00 0.00 O ATOM 499 CB CYS A 81 1.657 3.199 -15.397 1.00 0.00 C ATOM 500 SG CYS A 81 1.615 2.977 -13.605 1.00 0.00 S ATOM 0 H CYS A 81 -1.404 2.912 -15.037 1.00 0.00 H new ATOM 0 HA CYS A 81 0.077 4.699 -15.267 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.810 2.239 -15.890 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.495 3.837 -15.676 1.00 0.00 H new ATOM 505 N GLU A 82 -0.630 4.779 -17.876 1.00 0.00 N ATOM 506 CA GLU A 82 -0.596 5.272 -19.286 1.00 0.00 C ATOM 507 C GLU A 82 -0.830 6.789 -19.333 1.00 0.00 C ATOM 508 O GLU A 82 -1.182 7.334 -20.362 1.00 0.00 O ATOM 509 CB GLU A 82 -1.730 4.526 -20.002 1.00 0.00 C ATOM 510 CG GLU A 82 -3.068 4.805 -19.307 1.00 0.00 C ATOM 511 CD GLU A 82 -3.423 3.636 -18.383 1.00 0.00 C ATOM 512 OE1 GLU A 82 -2.851 3.563 -17.308 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.259 2.836 -18.768 1.00 0.00 O ATOM 0 H GLU A 82 -1.539 4.844 -17.417 1.00 0.00 H new ATOM 0 HA GLU A 82 0.370 5.091 -19.758 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.781 4.840 -21.044 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.528 3.455 -20.002 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.005 5.729 -18.732 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.853 4.945 -20.050 1.00 0.00 H new ATOM 520 N THR A 83 -0.637 7.473 -18.229 1.00 0.00 N ATOM 521 CA THR A 83 -0.846 8.952 -18.212 1.00 0.00 C ATOM 522 C THR A 83 0.271 9.634 -17.418 1.00 0.00 C ATOM 523 O THR A 83 0.691 9.150 -16.384 1.00 0.00 O ATOM 524 CB THR A 83 -2.196 9.152 -17.521 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.196 8.421 -18.217 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.555 10.639 -17.521 1.00 0.00 C ATOM 0 H THR A 83 -0.344 7.068 -17.340 1.00 0.00 H new ATOM 0 HA THR A 83 -0.833 9.384 -19.213 1.00 0.00 H new ATOM 0 HB THR A 83 -2.135 8.795 -16.493 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.061 8.547 -17.774 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.517 10.781 -17.029 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.788 11.199 -16.986 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.617 10.998 -18.548 1.00 0.00 H new ATOM 534 N HIS A 84 0.753 10.753 -17.896 1.00 0.00 N ATOM 535 CA HIS A 84 1.845 11.473 -17.176 1.00 0.00 C ATOM 536 C HIS A 84 1.284 12.704 -16.458 1.00 0.00 C ATOM 537 O HIS A 84 0.695 13.575 -17.071 1.00 0.00 O ATOM 538 CB HIS A 84 2.831 11.891 -18.267 1.00 0.00 C ATOM 539 CG HIS A 84 4.142 12.280 -17.639 1.00 0.00 C ATOM 540 ND1 HIS A 84 4.446 12.852 -16.429 1.00 0.00 N flip ATOM 541 CD2 HIS A 84 5.355 12.084 -18.280 1.00 0.00 C flip ATOM 542 CE1 HIS A 84 5.824 13.011 -16.318 1.00 0.00 C flip ATOM 543 NE2 HIS A 84 6.323 12.533 -17.461 1.00 0.00 N flip ATOM 0 H HIS A 84 0.436 11.200 -18.756 1.00 0.00 H new ATOM 0 HA HIS A 84 2.318 10.851 -16.416 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.981 11.071 -18.969 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.426 12.728 -18.836 1.00 0.00 H new ATOM 0 HD2 HIS A 84 5.497 11.650 -19.259 1.00 0.00 H new ATOM 0 HE1 HIS A 84 6.372 13.430 -15.487 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.318 12.511 -17.686 1.00 0.00 H new ATOM 551 N LYS A 85 1.463 12.779 -15.163 1.00 0.00 N ATOM 552 CA LYS A 85 0.943 13.950 -14.395 1.00 0.00 C ATOM 553 C LYS A 85 1.912 15.130 -14.511 1.00 0.00 C ATOM 554 O LYS A 85 2.779 15.150 -15.363 1.00 0.00 O ATOM 555 CB LYS A 85 0.855 13.468 -12.945 1.00 0.00 C ATOM 556 CG LYS A 85 -0.134 12.305 -12.853 1.00 0.00 C ATOM 557 CD LYS A 85 -1.557 12.852 -12.730 1.00 0.00 C ATOM 558 CE LYS A 85 -1.715 13.570 -11.387 1.00 0.00 C ATOM 559 NZ LYS A 85 -3.113 13.284 -10.960 1.00 0.00 N ATOM 0 H LYS A 85 1.948 12.077 -14.604 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.022 14.293 -14.769 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.838 13.152 -12.595 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.534 14.284 -12.298 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.051 11.673 -13.737 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.102 11.680 -11.992 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.765 13.541 -13.549 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.278 12.038 -12.806 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -0.996 13.202 -10.655 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.545 14.642 -11.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -3.411 13.987 -10.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -3.745 13.332 -11.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.161 12.333 -10.542 1.00 0.00 H new ATOM 573 N ASP A 86 1.770 16.118 -13.658 1.00 0.00 N ATOM 574 CA ASP A 86 2.679 17.312 -13.703 1.00 0.00 C ATOM 575 C ASP A 86 2.703 17.922 -15.110 1.00 0.00 C ATOM 576 O ASP A 86 3.707 17.886 -15.797 1.00 0.00 O ATOM 577 CB ASP A 86 4.065 16.785 -13.317 1.00 0.00 C ATOM 578 CG ASP A 86 4.825 17.864 -12.544 1.00 0.00 C ATOM 579 OD1 ASP A 86 4.470 18.108 -11.403 1.00 0.00 O ATOM 580 OD2 ASP A 86 5.749 18.428 -13.107 1.00 0.00 O ATOM 0 H ASP A 86 1.059 16.150 -12.927 1.00 0.00 H new ATOM 0 HA ASP A 86 2.345 18.100 -13.028 1.00 0.00 H new ATOM 0 HB2 ASP A 86 3.967 15.887 -12.707 1.00 0.00 H new ATOM 0 HB3 ASP A 86 4.621 16.504 -14.212 1.00 0.00 H new ATOM 585 N ASP A 87 1.601 18.482 -15.540 1.00 0.00 N ATOM 586 CA ASP A 87 1.547 19.100 -16.900 1.00 0.00 C ATOM 587 C ASP A 87 0.603 20.307 -16.897 1.00 0.00 C ATOM 588 O ASP A 87 -0.585 20.175 -16.673 1.00 0.00 O ATOM 589 CB ASP A 87 1.015 17.995 -17.823 1.00 0.00 C ATOM 590 CG ASP A 87 -0.359 17.520 -17.339 1.00 0.00 C ATOM 591 OD1 ASP A 87 -0.397 16.610 -16.529 1.00 0.00 O ATOM 592 OD2 ASP A 87 -1.348 18.076 -17.787 1.00 0.00 O ATOM 0 H ASP A 87 0.734 18.538 -15.006 1.00 0.00 H new ATOM 0 HA ASP A 87 2.521 19.463 -17.226 1.00 0.00 H new ATOM 0 HB2 ASP A 87 0.940 18.368 -18.844 1.00 0.00 H new ATOM 0 HB3 ASP A 87 1.713 17.158 -17.840 1.00 0.00 H new ATOM 597 N GLY A 88 1.128 21.481 -17.146 1.00 0.00 N ATOM 598 CA GLY A 88 0.271 22.704 -17.160 1.00 0.00 C ATOM 599 C GLY A 88 -0.770 22.587 -18.275 1.00 0.00 C ATOM 600 O GLY A 88 -0.493 22.865 -19.426 1.00 0.00 O ATOM 0 H GLY A 88 2.116 21.644 -17.341 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.225 22.824 -16.197 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.887 23.590 -17.315 1.00 0.00 H new ATOM 604 N SER A 89 -1.968 22.177 -17.938 1.00 0.00 N ATOM 605 CA SER A 89 -3.037 22.039 -18.971 1.00 0.00 C ATOM 606 C SER A 89 -4.403 21.872 -18.301 1.00 0.00 C ATOM 607 O SER A 89 -5.225 22.768 -18.318 1.00 0.00 O ATOM 608 CB SER A 89 -2.668 20.782 -19.757 1.00 0.00 C ATOM 609 OG SER A 89 -1.783 21.132 -20.814 1.00 0.00 O ATOM 0 H SER A 89 -2.251 21.932 -16.989 1.00 0.00 H new ATOM 0 HA SER A 89 -3.105 22.916 -19.614 1.00 0.00 H new ATOM 0 HB2 SER A 89 -2.196 20.053 -19.098 1.00 0.00 H new ATOM 0 HB3 SER A 89 -3.566 20.314 -20.159 1.00 0.00 H new ATOM 0 HG SER A 89 -1.411 22.023 -20.647 1.00 0.00 H new ATOM 615 N ALA A 90 -4.647 20.729 -17.709 1.00 0.00 N ATOM 616 CA ALA A 90 -5.958 20.494 -17.034 1.00 0.00 C ATOM 617 C ALA A 90 -5.935 21.076 -15.618 1.00 0.00 C ATOM 618 O ALA A 90 -6.909 21.708 -15.242 1.00 0.00 O ATOM 619 CB ALA A 90 -6.113 18.973 -16.987 1.00 0.00 C ATOM 620 OXT ALA A 90 -4.944 20.879 -14.933 1.00 0.00 O ATOM 0 H ALA A 90 -3.993 19.948 -17.665 1.00 0.00 H new ATOM 0 HA ALA A 90 -6.785 20.971 -17.560 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -7.056 18.718 -16.503 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -6.106 18.575 -18.002 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -5.287 18.540 -16.422 1.00 0.00 H new TER 626 ALA A 90