USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 472 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 GLU N :NH3+ -108:sc= 0.00631 (180deg=-0.299) USER MOD Single : A 10 SER OG : rot -18:sc= 0.0546 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.434 USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= -0.344 (180deg=-1.33!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -2.69! C(o=-2.7!,f=-6!) USER MOD Single : A 37 GLN : amide:sc= -0.106 K(o=-0.11,f=-0.68) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -39:sc= -4.31! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -1.58! C(o=-5!,f=-1.6!) USER MOD Single : A 63 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 69 ASN : amide:sc= -0.367 X(o=-0.37,f=0) USER MOD Single : A 72 HIS : no HD1:sc= -0.963 K(o=-0.96,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.937 1.739 13.539 1.00 0.00 N ATOM 2 CA GLU A 1 -2.423 2.456 12.331 1.00 0.00 C ATOM 3 C GLU A 1 -1.287 2.709 11.345 1.00 0.00 C ATOM 4 O GLU A 1 -0.125 2.823 11.737 1.00 0.00 O ATOM 5 CB GLU A 1 -3.046 3.782 12.770 1.00 0.00 C ATOM 6 CG GLU A 1 -2.034 4.783 13.303 1.00 0.00 C ATOM 7 CD GLU A 1 -1.639 5.819 12.270 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.469 6.703 11.968 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.501 5.747 11.762 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.281 0.758 13.522 1.00 0.00 H new ATOM 0 H2 GLU A 1 -0.897 1.741 13.549 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.293 2.216 14.392 1.00 0.00 H new ATOM 0 HA GLU A 1 -3.166 1.840 11.824 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.571 4.225 11.924 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.791 3.586 13.541 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.451 5.286 14.175 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.143 4.251 13.637 1.00 0.00 H new ATOM 18 N ALA A 2 -1.630 2.794 10.064 1.00 0.00 N ATOM 19 CA ALA A 2 -0.639 3.032 9.021 1.00 0.00 C ATOM 20 C ALA A 2 -1.265 3.736 7.822 1.00 0.00 C ATOM 21 O ALA A 2 -2.369 4.272 7.912 1.00 0.00 O ATOM 22 CB ALA A 2 -0.002 1.719 8.591 1.00 0.00 C ATOM 0 H ALA A 2 -2.587 2.702 9.723 1.00 0.00 H new ATOM 0 HA ALA A 2 0.135 3.683 9.429 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.736 1.911 7.812 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.487 1.254 9.447 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.772 1.050 8.205 1.00 0.00 H new ATOM 28 N GLY A 3 -0.553 3.730 6.700 1.00 0.00 N ATOM 29 CA GLY A 3 -1.058 4.371 5.500 1.00 0.00 C ATOM 30 C GLY A 3 -1.204 5.881 5.672 1.00 0.00 C ATOM 31 O GLY A 3 -1.193 6.370 6.802 1.00 0.00 O ATOM 0 H GLY A 3 0.363 3.293 6.600 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.384 4.165 4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.025 3.941 5.240 1.00 0.00 H new ATOM 35 N GLU A 4 -1.339 6.631 4.567 1.00 0.00 N ATOM 36 CA GLU A 4 -1.483 8.082 4.649 1.00 0.00 C ATOM 37 C GLU A 4 -0.120 8.761 4.724 1.00 0.00 C ATOM 38 O GLU A 4 0.164 9.688 3.965 1.00 0.00 O ATOM 39 CB GLU A 4 -2.326 8.468 5.865 1.00 0.00 C ATOM 40 CG GLU A 4 -3.523 7.558 6.090 1.00 0.00 C ATOM 41 CD GLU A 4 -4.839 8.310 6.068 1.00 0.00 C ATOM 42 OE1 GLU A 4 -4.833 9.506 5.710 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.875 7.703 6.410 1.00 0.00 O ATOM 0 H GLU A 4 -1.351 6.256 3.618 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.989 8.421 3.745 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.695 8.451 6.754 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.677 9.493 5.743 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.537 6.786 5.321 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.414 7.051 7.049 1.00 0.00 H new ATOM 50 N GLU A 5 0.719 8.295 5.642 1.00 0.00 N ATOM 51 CA GLU A 5 2.053 8.860 5.813 1.00 0.00 C ATOM 52 C GLU A 5 2.942 8.509 4.625 1.00 0.00 C ATOM 53 O GLU A 5 2.523 7.792 3.716 1.00 0.00 O ATOM 54 CB GLU A 5 2.685 8.350 7.109 1.00 0.00 C ATOM 55 CG GLU A 5 2.024 8.899 8.363 1.00 0.00 C ATOM 56 CD GLU A 5 2.238 10.391 8.528 1.00 0.00 C ATOM 57 OE1 GLU A 5 1.423 11.171 7.991 1.00 0.00 O ATOM 58 OE2 GLU A 5 3.220 10.780 9.194 1.00 0.00 O ATOM 0 H GLU A 5 0.500 7.529 6.279 1.00 0.00 H new ATOM 0 HA GLU A 5 1.960 9.945 5.869 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.631 7.261 7.126 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.742 8.617 7.118 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.955 8.691 8.327 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.421 8.380 9.236 1.00 0.00 H new ATOM 65 N CYS A 6 4.168 9.021 4.633 1.00 0.00 N ATOM 66 CA CYS A 6 5.108 8.760 3.550 1.00 0.00 C ATOM 67 C CYS A 6 4.504 9.167 2.210 1.00 0.00 C ATOM 68 O CYS A 6 3.285 9.265 2.074 1.00 0.00 O ATOM 69 CB CYS A 6 5.492 7.279 3.528 1.00 0.00 C ATOM 70 SG CYS A 6 6.218 6.717 1.953 1.00 0.00 S ATOM 0 H CYS A 6 4.533 9.618 5.375 1.00 0.00 H new ATOM 0 HA CYS A 6 6.006 9.353 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.203 7.088 4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.605 6.682 3.739 1.00 0.00 H new ATOM 75 N ASP A 7 5.360 9.407 1.223 1.00 0.00 N ATOM 76 CA ASP A 7 4.899 9.806 -0.102 1.00 0.00 C ATOM 77 C ASP A 7 5.919 9.435 -1.173 1.00 0.00 C ATOM 78 O ASP A 7 6.673 10.285 -1.646 1.00 0.00 O ATOM 79 CB ASP A 7 4.632 11.312 -0.138 1.00 0.00 C ATOM 80 CG ASP A 7 3.932 11.806 1.112 1.00 0.00 C ATOM 81 OD1 ASP A 7 4.543 11.740 2.200 1.00 0.00 O ATOM 82 OD2 ASP A 7 2.773 12.259 1.004 1.00 0.00 O ATOM 0 H ASP A 7 6.373 9.333 1.314 1.00 0.00 H new ATOM 0 HA ASP A 7 3.972 9.271 -0.311 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.577 11.843 -0.256 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.022 11.549 -1.010 1.00 0.00 H new ATOM 87 N CYS A 8 5.937 8.161 -1.551 1.00 0.00 N ATOM 88 CA CYS A 8 6.866 7.684 -2.568 1.00 0.00 C ATOM 89 C CYS A 8 6.178 6.744 -3.558 1.00 0.00 C ATOM 90 O CYS A 8 6.825 6.197 -4.451 1.00 0.00 O ATOM 91 CB CYS A 8 8.038 6.949 -1.922 1.00 0.00 C ATOM 92 SG CYS A 8 9.323 8.015 -1.195 1.00 0.00 S ATOM 0 H CYS A 8 5.321 7.443 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 8 7.230 8.559 -3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.649 6.294 -1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.502 6.310 -2.673 1.00 0.00 H new ATOM 97 N GLY A 9 4.871 6.548 -3.397 1.00 0.00 N ATOM 98 CA GLY A 9 4.144 5.664 -4.295 1.00 0.00 C ATOM 99 C GLY A 9 2.925 5.031 -3.649 1.00 0.00 C ATOM 100 O GLY A 9 2.389 5.559 -2.674 1.00 0.00 O ATOM 0 H GLY A 9 4.306 6.981 -2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.831 6.227 -5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.814 4.877 -4.642 1.00 0.00 H new ATOM 104 N SER A 10 2.483 3.898 -4.195 1.00 0.00 N ATOM 105 CA SER A 10 1.318 3.201 -3.665 1.00 0.00 C ATOM 106 C SER A 10 1.254 1.750 -4.206 1.00 0.00 C ATOM 107 O SER A 10 2.216 1.010 -4.001 1.00 0.00 O ATOM 108 CB SER A 10 0.067 4.038 -3.943 1.00 0.00 C ATOM 109 OG SER A 10 0.153 5.296 -3.298 1.00 0.00 O ATOM 0 H SER A 10 2.915 3.447 -5.002 1.00 0.00 H new ATOM 0 HA SER A 10 1.390 3.093 -2.583 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.049 4.182 -5.017 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.818 3.505 -3.595 1.00 0.00 H new ATOM 0 HG SER A 10 0.833 5.257 -2.594 1.00 0.00 H new ATOM 115 N PRO A 11 0.175 1.271 -4.890 1.00 0.00 N ATOM 116 CA PRO A 11 0.160 -0.113 -5.375 1.00 0.00 C ATOM 117 C PRO A 11 1.118 -0.319 -6.537 1.00 0.00 C ATOM 118 O PRO A 11 0.809 0.009 -7.683 1.00 0.00 O ATOM 119 CB PRO A 11 -1.287 -0.334 -5.811 1.00 0.00 C ATOM 120 CG PRO A 11 -1.776 1.020 -6.174 1.00 0.00 C ATOM 121 CD PRO A 11 -1.075 1.977 -5.249 1.00 0.00 C ATOM 0 HA PRO A 11 0.486 -0.818 -4.611 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.347 -1.018 -6.658 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.882 -0.769 -5.008 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.551 1.249 -7.216 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.858 1.088 -6.059 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.870 2.929 -5.739 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.678 2.195 -4.368 1.00 0.00 H new ATOM 129 N GLY A 12 2.293 -0.847 -6.223 1.00 0.00 N ATOM 130 CA GLY A 12 3.305 -1.074 -7.235 1.00 0.00 C ATOM 131 C GLY A 12 4.573 -0.323 -6.904 1.00 0.00 C ATOM 132 O GLY A 12 5.677 -0.758 -7.233 1.00 0.00 O ATOM 0 H GLY A 12 2.564 -1.124 -5.279 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.518 -2.140 -7.310 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.931 -0.754 -8.208 1.00 0.00 H new ATOM 136 N ASN A 13 4.400 0.804 -6.225 1.00 0.00 N ATOM 137 CA ASN A 13 5.515 1.635 -5.804 1.00 0.00 C ATOM 138 C ASN A 13 5.558 1.690 -4.282 1.00 0.00 C ATOM 139 O ASN A 13 5.355 2.743 -3.678 1.00 0.00 O ATOM 140 CB ASN A 13 5.383 3.046 -6.380 1.00 0.00 C ATOM 141 CG ASN A 13 5.798 3.117 -7.836 1.00 0.00 C ATOM 142 OD1 ASN A 13 6.969 3.334 -8.150 1.00 0.00 O ATOM 143 ND2 ASN A 13 4.838 2.934 -8.735 1.00 0.00 N ATOM 0 H ASN A 13 3.486 1.165 -5.953 1.00 0.00 H new ATOM 0 HA ASN A 13 6.442 1.201 -6.178 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.350 3.380 -6.283 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.996 3.733 -5.796 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.058 2.971 -9.730 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.881 2.757 -8.430 1.00 0.00 H new ATOM 150 N PRO A 14 5.824 0.540 -3.648 1.00 0.00 N ATOM 151 CA PRO A 14 5.902 0.409 -2.198 1.00 0.00 C ATOM 152 C PRO A 14 6.557 1.605 -1.539 1.00 0.00 C ATOM 153 O PRO A 14 7.752 1.577 -1.258 1.00 0.00 O ATOM 154 CB PRO A 14 6.766 -0.852 -2.001 1.00 0.00 C ATOM 155 CG PRO A 14 7.147 -1.296 -3.382 1.00 0.00 C ATOM 156 CD PRO A 14 6.087 -0.744 -4.285 1.00 0.00 C ATOM 0 HA PRO A 14 4.913 0.344 -1.744 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.650 -0.633 -1.401 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.211 -1.630 -1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.132 -0.920 -3.657 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.191 -2.383 -3.447 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.436 -0.632 -5.311 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.201 -1.378 -4.317 1.00 0.00 H new ATOM 164 N CYS A 15 5.756 2.644 -1.284 1.00 0.00 N ATOM 165 CA CYS A 15 6.233 3.871 -0.641 1.00 0.00 C ATOM 166 C CYS A 15 7.751 3.971 -0.682 1.00 0.00 C ATOM 167 O CYS A 15 8.428 3.714 0.313 1.00 0.00 O ATOM 168 CB CYS A 15 5.740 3.941 0.806 1.00 0.00 C ATOM 169 SG CYS A 15 4.813 5.461 1.197 1.00 0.00 S ATOM 0 H CYS A 15 4.763 2.658 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 15 5.827 4.715 -1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.105 3.078 1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.597 3.867 1.476 1.00 0.00 H new ATOM 174 N CYS A 16 8.270 4.336 -1.848 1.00 0.00 N ATOM 175 CA CYS A 16 9.706 4.474 -2.055 1.00 0.00 C ATOM 176 C CYS A 16 10.354 3.126 -2.323 1.00 0.00 C ATOM 177 O CYS A 16 9.931 2.105 -1.786 1.00 0.00 O ATOM 178 CB CYS A 16 10.372 5.158 -0.855 1.00 0.00 C ATOM 179 SG CYS A 16 10.989 6.842 -1.205 1.00 0.00 S ATOM 0 H CYS A 16 7.709 4.544 -2.674 1.00 0.00 H new ATOM 0 HA CYS A 16 9.852 5.103 -2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.655 5.208 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.204 4.541 -0.514 1.00 0.00 H new ATOM 184 N ASP A 17 11.372 3.132 -3.175 1.00 0.00 N ATOM 185 CA ASP A 17 12.076 1.902 -3.530 1.00 0.00 C ATOM 186 C ASP A 17 13.358 2.162 -4.330 1.00 0.00 C ATOM 187 O ASP A 17 13.930 1.229 -4.895 1.00 0.00 O ATOM 188 CB ASP A 17 11.150 0.997 -4.345 1.00 0.00 C ATOM 189 CG ASP A 17 10.307 1.776 -5.336 1.00 0.00 C ATOM 190 OD1 ASP A 17 10.886 2.361 -6.276 1.00 0.00 O ATOM 191 OD2 ASP A 17 9.070 1.802 -5.172 1.00 0.00 O ATOM 0 H ASP A 17 11.729 3.971 -3.633 1.00 0.00 H new ATOM 0 HA ASP A 17 12.365 1.419 -2.597 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.747 0.259 -4.881 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.496 0.447 -3.668 1.00 0.00 H new ATOM 196 N ALA A 18 13.807 3.417 -4.403 1.00 0.00 N ATOM 197 CA ALA A 18 15.007 3.752 -5.159 1.00 0.00 C ATOM 198 C ALA A 18 14.684 3.871 -6.645 1.00 0.00 C ATOM 199 O ALA A 18 15.130 4.799 -7.320 1.00 0.00 O ATOM 200 CB ALA A 18 16.086 2.705 -4.932 1.00 0.00 C ATOM 0 H ALA A 18 13.357 4.212 -3.949 1.00 0.00 H new ATOM 0 HA ALA A 18 15.380 4.714 -4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.976 2.970 -5.503 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.335 2.663 -3.872 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.722 1.731 -5.258 1.00 0.00 H new ATOM 206 N ALA A 19 13.900 2.921 -7.140 1.00 0.00 N ATOM 207 CA ALA A 19 13.498 2.894 -8.536 1.00 0.00 C ATOM 208 C ALA A 19 12.424 1.833 -8.768 1.00 0.00 C ATOM 209 O ALA A 19 11.540 2.002 -9.608 1.00 0.00 O ATOM 210 CB ALA A 19 14.705 2.637 -9.417 1.00 0.00 C ATOM 0 H ALA A 19 13.527 2.151 -6.585 1.00 0.00 H new ATOM 0 HA ALA A 19 13.074 3.864 -8.797 1.00 0.00 H new ATOM 0 HB1 ALA A 19 14.395 2.618 -10.462 1.00 0.00 H new ATOM 0 HB2 ALA A 19 15.438 3.430 -9.270 1.00 0.00 H new ATOM 0 HB3 ALA A 19 15.150 1.678 -9.153 1.00 0.00 H new ATOM 216 N THR A 20 12.507 0.742 -8.009 1.00 0.00 N ATOM 217 CA THR A 20 11.552 -0.347 -8.112 1.00 0.00 C ATOM 218 C THR A 20 11.527 -1.128 -6.805 1.00 0.00 C ATOM 219 O THR A 20 12.579 -1.397 -6.226 1.00 0.00 O ATOM 220 CB THR A 20 11.917 -1.273 -9.273 1.00 0.00 C ATOM 221 OG1 THR A 20 12.224 -0.523 -10.435 1.00 0.00 O ATOM 222 CG2 THR A 20 10.814 -2.244 -9.631 1.00 0.00 C ATOM 0 H THR A 20 13.236 0.593 -7.311 1.00 0.00 H new ATOM 0 HA THR A 20 10.562 0.067 -8.303 1.00 0.00 H new ATOM 0 HB THR A 20 12.782 -1.841 -8.930 1.00 0.00 H new ATOM 0 HG1 THR A 20 12.456 -1.133 -11.166 1.00 0.00 H new ATOM 0 HG21 THR A 20 11.137 -2.872 -10.462 1.00 0.00 H new ATOM 0 HG22 THR A 20 10.588 -2.871 -8.769 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.921 -1.690 -9.921 1.00 0.00 H new ATOM 230 N CYS A 21 10.321 -1.469 -6.351 1.00 0.00 N ATOM 231 CA CYS A 21 10.118 -2.211 -5.103 1.00 0.00 C ATOM 232 C CYS A 21 11.425 -2.750 -4.521 1.00 0.00 C ATOM 233 O CYS A 21 11.850 -3.857 -4.852 1.00 0.00 O ATOM 234 CB CYS A 21 9.135 -3.360 -5.345 1.00 0.00 C ATOM 235 SG CYS A 21 7.492 -2.819 -5.920 1.00 0.00 S ATOM 0 H CYS A 21 9.455 -1.239 -6.838 1.00 0.00 H new ATOM 0 HA CYS A 21 9.708 -1.516 -4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.561 -4.040 -6.082 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.017 -3.925 -4.420 1.00 0.00 H new ATOM 240 N LYS A 22 12.063 -1.956 -3.655 1.00 0.00 N ATOM 241 CA LYS A 22 13.323 -2.360 -3.037 1.00 0.00 C ATOM 242 C LYS A 22 13.756 -1.396 -1.926 1.00 0.00 C ATOM 243 O LYS A 22 14.949 -1.254 -1.660 1.00 0.00 O ATOM 244 CB LYS A 22 14.422 -2.443 -4.098 1.00 0.00 C ATOM 245 CG LYS A 22 14.559 -3.820 -4.728 1.00 0.00 C ATOM 246 CD LYS A 22 15.954 -4.039 -5.290 1.00 0.00 C ATOM 247 CE LYS A 22 16.087 -3.462 -6.691 1.00 0.00 C ATOM 248 NZ LYS A 22 15.005 -3.943 -7.594 1.00 0.00 N ATOM 0 H LYS A 22 11.728 -1.036 -3.370 1.00 0.00 H new ATOM 0 HA LYS A 22 13.164 -3.339 -2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 22 14.215 -1.714 -4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 22 15.374 -2.164 -3.646 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.341 -4.585 -3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.823 -3.932 -5.524 1.00 0.00 H new ATOM 0 HD2 LYS A 22 16.689 -3.575 -4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.175 -5.106 -5.312 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.060 -2.374 -6.640 1.00 0.00 H new ATOM 0 HE3 LYS A 22 17.056 -3.737 -7.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.325 -3.883 -8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.774 -4.931 -7.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.159 -3.351 -7.468 1.00 0.00 H new ATOM 262 N LEU A 23 12.798 -0.728 -1.281 1.00 0.00 N ATOM 263 CA LEU A 23 13.125 0.216 -0.214 1.00 0.00 C ATOM 264 C LEU A 23 13.532 -0.496 1.066 1.00 0.00 C ATOM 265 O LEU A 23 13.068 -1.598 1.358 1.00 0.00 O ATOM 266 CB LEU A 23 11.954 1.161 0.076 1.00 0.00 C ATOM 267 CG LEU A 23 10.723 0.538 0.747 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.752 1.628 1.168 1.00 0.00 C ATOM 269 CD2 LEU A 23 10.039 -0.451 -0.184 1.00 0.00 C ATOM 0 H LEU A 23 11.801 -0.822 -1.476 1.00 0.00 H new ATOM 0 HA LEU A 23 13.973 0.802 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.317 1.969 0.711 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.638 1.612 -0.865 1.00 0.00 H new ATOM 0 HG LEU A 23 11.052 -0.005 1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.881 1.176 1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.242 2.300 1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.435 2.191 0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.169 -0.879 0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.721 0.063 -1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.736 -1.247 -0.444 1.00 0.00 H new ATOM 281 N ARG A 24 14.396 0.159 1.831 1.00 0.00 N ATOM 282 CA ARG A 24 14.868 -0.385 3.095 1.00 0.00 C ATOM 283 C ARG A 24 14.114 0.251 4.258 1.00 0.00 C ATOM 284 O ARG A 24 14.427 0.007 5.423 1.00 0.00 O ATOM 285 CB ARG A 24 16.371 -0.147 3.251 1.00 0.00 C ATOM 286 CG ARG A 24 17.213 -0.879 2.218 1.00 0.00 C ATOM 287 CD ARG A 24 18.579 -0.233 2.054 1.00 0.00 C ATOM 288 NE ARG A 24 19.581 -1.185 1.585 1.00 0.00 N ATOM 289 CZ ARG A 24 20.744 -0.826 1.051 1.00 0.00 C ATOM 290 NH1 ARG A 24 21.049 0.459 0.921 1.00 0.00 N ATOM 291 NH2 ARG A 24 21.605 -1.750 0.647 1.00 0.00 N ATOM 0 H ARG A 24 14.785 1.072 1.595 1.00 0.00 H new ATOM 0 HA ARG A 24 14.682 -1.459 3.100 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.571 0.922 3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.679 -0.462 4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.335 -1.920 2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.693 -0.882 1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 24 18.506 0.594 1.348 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.898 0.189 3.007 1.00 0.00 H new ATOM 0 HE ARG A 24 19.378 -2.181 1.672 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.390 1.173 1.231 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.942 0.732 0.511 1.00 0.00 H new ATOM 0 HH21 ARG A 24 21.375 -2.739 0.746 1.00 0.00 H new ATOM 0 HH22 ARG A 24 22.497 -1.472 0.238 1.00 0.00 H new ATOM 305 N GLN A 25 13.111 1.065 3.931 1.00 0.00 N ATOM 306 CA GLN A 25 12.305 1.731 4.947 1.00 0.00 C ATOM 307 C GLN A 25 11.041 0.933 5.226 1.00 0.00 C ATOM 308 O GLN A 25 10.400 1.095 6.265 1.00 0.00 O ATOM 309 CB GLN A 25 11.946 3.150 4.500 1.00 0.00 C ATOM 310 CG GLN A 25 13.105 3.898 3.863 1.00 0.00 C ATOM 311 CD GLN A 25 13.352 5.248 4.507 1.00 0.00 C ATOM 312 OE1 GLN A 25 13.023 6.290 3.939 1.00 0.00 O ATOM 313 NE2 GLN A 25 13.934 5.237 5.700 1.00 0.00 N ATOM 0 H GLN A 25 12.839 1.277 2.971 1.00 0.00 H new ATOM 0 HA GLN A 25 12.890 1.793 5.865 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.122 3.100 3.789 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.590 3.714 5.362 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.008 3.293 3.938 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.903 4.038 2.801 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.190 4.350 6.134 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.125 6.115 6.182 1.00 0.00 H new ATOM 322 N GLY A 26 10.703 0.059 4.290 1.00 0.00 N ATOM 323 CA GLY A 26 9.530 -0.778 4.434 1.00 0.00 C ATOM 324 C GLY A 26 8.228 -0.026 4.239 1.00 0.00 C ATOM 325 O GLY A 26 7.591 0.395 5.205 1.00 0.00 O ATOM 0 H GLY A 26 11.225 -0.086 3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.583 -1.592 3.711 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.535 -1.231 5.426 1.00 0.00 H new ATOM 329 N ALA A 27 7.832 0.132 2.983 1.00 0.00 N ATOM 330 CA ALA A 27 6.604 0.819 2.631 1.00 0.00 C ATOM 331 C ALA A 27 5.376 -0.089 2.784 1.00 0.00 C ATOM 332 O ALA A 27 4.482 -0.076 1.938 1.00 0.00 O ATOM 333 CB ALA A 27 6.717 1.308 1.201 1.00 0.00 C ATOM 0 H ALA A 27 8.357 -0.215 2.180 1.00 0.00 H new ATOM 0 HA ALA A 27 6.467 1.659 3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.801 1.827 0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.562 1.991 1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.870 0.457 0.537 1.00 0.00 H new ATOM 339 N GLN A 28 5.344 -0.885 3.852 1.00 0.00 N ATOM 340 CA GLN A 28 4.233 -1.808 4.097 1.00 0.00 C ATOM 341 C GLN A 28 2.908 -1.087 4.323 1.00 0.00 C ATOM 342 O GLN A 28 2.625 -0.624 5.428 1.00 0.00 O ATOM 343 CB GLN A 28 4.522 -2.674 5.314 1.00 0.00 C ATOM 344 CG GLN A 28 5.991 -2.962 5.514 1.00 0.00 C ATOM 345 CD GLN A 28 6.646 -2.012 6.497 1.00 0.00 C ATOM 346 OE1 GLN A 28 6.234 -0.860 6.634 1.00 0.00 O ATOM 347 NE2 GLN A 28 7.674 -2.492 7.187 1.00 0.00 N ATOM 0 H GLN A 28 6.075 -0.910 4.563 1.00 0.00 H new ATOM 0 HA GLN A 28 4.142 -2.421 3.200 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.133 -2.178 6.203 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.985 -3.617 5.214 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.111 -3.985 5.869 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.504 -2.896 4.554 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.982 -3.453 7.041 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.156 -1.899 7.863 1.00 0.00 H new ATOM 356 N CYS A 29 2.095 -1.007 3.280 1.00 0.00 N ATOM 357 CA CYS A 29 0.793 -0.356 3.379 1.00 0.00 C ATOM 358 C CYS A 29 0.968 1.069 3.858 1.00 0.00 C ATOM 359 O CYS A 29 0.307 1.512 4.797 1.00 0.00 O ATOM 360 CB CYS A 29 -0.125 -1.114 4.343 1.00 0.00 C ATOM 361 SG CYS A 29 -0.712 -2.723 3.720 1.00 0.00 S ATOM 0 H CYS A 29 2.311 -1.383 2.357 1.00 0.00 H new ATOM 0 HA CYS A 29 0.333 -0.357 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.407 -1.274 5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.989 -0.489 4.569 1.00 0.00 H new ATOM 366 N ALA A 30 1.870 1.779 3.206 1.00 0.00 N ATOM 367 CA ALA A 30 2.145 3.161 3.565 1.00 0.00 C ATOM 368 C ALA A 30 1.200 4.096 2.819 1.00 0.00 C ATOM 369 O ALA A 30 0.023 3.778 2.654 1.00 0.00 O ATOM 370 CB ALA A 30 3.597 3.500 3.272 1.00 0.00 C ATOM 0 H ALA A 30 2.424 1.424 2.427 1.00 0.00 H new ATOM 0 HA ALA A 30 1.976 3.292 4.634 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.791 4.537 3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.248 2.845 3.851 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.796 3.361 2.209 1.00 0.00 H new ATOM 376 N GLU A 31 1.709 5.237 2.340 1.00 0.00 N ATOM 377 CA GLU A 31 0.873 6.167 1.585 1.00 0.00 C ATOM 378 C GLU A 31 -0.022 5.363 0.656 1.00 0.00 C ATOM 379 O GLU A 31 -1.157 5.737 0.362 1.00 0.00 O ATOM 380 CB GLU A 31 1.738 7.134 0.774 1.00 0.00 C ATOM 381 CG GLU A 31 1.010 8.404 0.364 1.00 0.00 C ATOM 382 CD GLU A 31 0.349 8.284 -0.995 1.00 0.00 C ATOM 383 OE1 GLU A 31 -0.428 7.327 -1.195 1.00 0.00 O ATOM 384 OE2 GLU A 31 0.609 9.147 -1.860 1.00 0.00 O ATOM 0 H GLU A 31 2.678 5.532 2.460 1.00 0.00 H new ATOM 0 HA GLU A 31 0.267 6.756 2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.617 7.402 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.096 6.625 -0.121 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.254 8.643 1.112 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.716 9.234 0.349 1.00 0.00 H new ATOM 391 N GLY A 32 0.519 4.229 0.230 1.00 0.00 N ATOM 392 CA GLY A 32 -0.189 3.316 -0.634 1.00 0.00 C ATOM 393 C GLY A 32 0.399 1.924 -0.529 1.00 0.00 C ATOM 394 O GLY A 32 1.516 1.757 -0.039 1.00 0.00 O ATOM 0 H GLY A 32 1.460 3.924 0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.244 3.293 -0.362 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.133 3.664 -1.665 1.00 0.00 H new ATOM 398 N LEU A 33 -0.347 0.923 -0.962 1.00 0.00 N ATOM 399 CA LEU A 33 0.118 -0.457 -0.883 1.00 0.00 C ATOM 400 C LEU A 33 1.592 -0.587 -1.278 1.00 0.00 C ATOM 401 O LEU A 33 2.201 0.359 -1.775 1.00 0.00 O ATOM 402 CB LEU A 33 -0.746 -1.356 -1.767 1.00 0.00 C ATOM 403 CG LEU A 33 -1.231 -2.648 -1.108 1.00 0.00 C ATOM 404 CD1 LEU A 33 -0.210 -3.756 -1.298 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.510 -2.427 0.371 1.00 0.00 C ATOM 0 H LEU A 33 -1.275 1.036 -1.371 1.00 0.00 H new ATOM 0 HA LEU A 33 0.027 -0.776 0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.615 -0.787 -2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.177 -1.614 -2.660 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.162 -2.949 -1.589 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.571 -4.668 -0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.062 -3.935 -2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.736 -3.461 -0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.854 -3.359 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.597 -2.100 0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.279 -1.664 0.486 1.00 0.00 H new ATOM 417 N CYS A 34 2.155 -1.776 -1.047 1.00 0.00 N ATOM 418 CA CYS A 34 3.552 -2.052 -1.370 1.00 0.00 C ATOM 419 C CYS A 34 3.678 -3.330 -2.183 1.00 0.00 C ATOM 420 O CYS A 34 2.781 -4.173 -2.194 1.00 0.00 O ATOM 421 CB CYS A 34 4.398 -2.154 -0.082 1.00 0.00 C ATOM 422 SG CYS A 34 5.466 -3.640 0.055 1.00 0.00 S ATOM 0 H CYS A 34 1.658 -2.566 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 34 3.928 -1.224 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.029 -1.268 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.725 -2.133 0.775 1.00 0.00 H new ATOM 427 N CYS A 35 4.814 -3.464 -2.844 1.00 0.00 N ATOM 428 CA CYS A 35 5.096 -4.636 -3.648 1.00 0.00 C ATOM 429 C CYS A 35 6.492 -5.187 -3.333 1.00 0.00 C ATOM 430 O CYS A 35 6.888 -6.229 -3.854 1.00 0.00 O ATOM 431 CB CYS A 35 4.955 -4.299 -5.145 1.00 0.00 C ATOM 432 SG CYS A 35 6.458 -4.549 -6.157 1.00 0.00 S ATOM 0 H CYS A 35 5.560 -2.769 -2.838 1.00 0.00 H new ATOM 0 HA CYS A 35 4.371 -5.412 -3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.153 -4.908 -5.562 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.646 -3.258 -5.237 1.00 0.00 H new ATOM 437 N ASP A 36 7.233 -4.477 -2.483 1.00 0.00 N ATOM 438 CA ASP A 36 8.579 -4.890 -2.107 1.00 0.00 C ATOM 439 C ASP A 36 8.567 -5.621 -0.770 1.00 0.00 C ATOM 440 O ASP A 36 7.538 -5.695 -0.096 1.00 0.00 O ATOM 441 CB ASP A 36 9.504 -3.670 -2.021 1.00 0.00 C ATOM 442 CG ASP A 36 10.970 -4.051 -2.000 1.00 0.00 C ATOM 443 OD1 ASP A 36 11.378 -4.893 -2.827 1.00 0.00 O ATOM 444 OD2 ASP A 36 11.708 -3.513 -1.149 1.00 0.00 O ATOM 0 H ASP A 36 6.921 -3.612 -2.042 1.00 0.00 H new ATOM 0 HA ASP A 36 8.951 -5.570 -2.873 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.315 -3.015 -2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.267 -3.102 -1.122 1.00 0.00 H new ATOM 449 N GLN A 37 9.723 -6.153 -0.388 1.00 0.00 N ATOM 450 CA GLN A 37 9.857 -6.871 0.869 1.00 0.00 C ATOM 451 C GLN A 37 9.171 -6.125 2.010 1.00 0.00 C ATOM 452 O GLN A 37 8.836 -6.732 3.027 1.00 0.00 O ATOM 453 CB GLN A 37 11.335 -7.085 1.201 1.00 0.00 C ATOM 454 CG GLN A 37 12.104 -7.815 0.112 1.00 0.00 C ATOM 455 CD GLN A 37 12.536 -9.205 0.534 1.00 0.00 C ATOM 456 OE1 GLN A 37 11.877 -9.852 1.348 1.00 0.00 O ATOM 457 NE2 GLN A 37 13.649 -9.673 -0.020 1.00 0.00 N ATOM 0 H GLN A 37 10.582 -6.099 -0.935 1.00 0.00 H new ATOM 0 HA GLN A 37 9.369 -7.839 0.754 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.803 -6.117 1.378 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.412 -7.650 2.130 1.00 0.00 H new ATOM 0 HG2 GLN A 37 11.482 -7.887 -0.780 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.984 -7.232 -0.159 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.164 -9.102 -0.690 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.989 -10.603 0.225 1.00 0.00 H new ATOM 466 N CYS A 38 8.979 -4.807 1.839 1.00 0.00 N ATOM 467 CA CYS A 38 8.339 -3.970 2.860 1.00 0.00 C ATOM 468 C CYS A 38 7.497 -4.801 3.815 1.00 0.00 C ATOM 469 O CYS A 38 7.731 -4.793 5.020 1.00 0.00 O ATOM 470 CB CYS A 38 7.462 -2.875 2.223 1.00 0.00 C ATOM 471 SG CYS A 38 7.337 -2.932 0.405 1.00 0.00 S ATOM 0 H CYS A 38 9.260 -4.299 1.000 1.00 0.00 H new ATOM 0 HA CYS A 38 9.142 -3.495 3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.458 -2.948 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.858 -1.902 2.513 1.00 0.00 H new ATOM 476 N ARG A 39 6.515 -5.495 3.249 1.00 0.00 N ATOM 477 CA ARG A 39 5.583 -6.339 4.000 1.00 0.00 C ATOM 478 C ARG A 39 4.242 -5.630 4.088 1.00 0.00 C ATOM 479 O ARG A 39 4.021 -4.645 3.382 1.00 0.00 O ATOM 480 CB ARG A 39 6.102 -6.688 5.401 1.00 0.00 C ATOM 481 CG ARG A 39 7.441 -7.410 5.396 1.00 0.00 C ATOM 482 CD ARG A 39 7.464 -8.548 6.403 1.00 0.00 C ATOM 483 NE ARG A 39 6.510 -9.600 6.064 1.00 0.00 N ATOM 484 CZ ARG A 39 6.518 -10.808 6.620 1.00 0.00 C ATOM 485 NH1 ARG A 39 7.427 -11.112 7.536 1.00 0.00 N ATOM 486 NH2 ARG A 39 5.617 -11.711 6.261 1.00 0.00 N ATOM 0 H ARG A 39 6.339 -5.489 2.244 1.00 0.00 H new ATOM 0 HA ARG A 39 5.476 -7.285 3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.196 -5.771 5.983 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.365 -7.312 5.907 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.641 -7.801 4.398 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.238 -6.703 5.626 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.468 -8.970 6.449 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.236 -8.158 7.395 1.00 0.00 H new ATOM 0 HE ARG A 39 5.798 -9.397 5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.121 -10.419 7.815 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.432 -12.039 7.962 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.916 -11.480 5.557 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.625 -12.637 6.689 1.00 0.00 H new ATOM 500 N PHE A 40 3.334 -6.122 4.925 1.00 0.00 N ATOM 501 CA PHE A 40 2.019 -5.497 5.034 1.00 0.00 C ATOM 502 C PHE A 40 1.325 -5.827 6.353 1.00 0.00 C ATOM 503 O PHE A 40 1.543 -6.886 6.942 1.00 0.00 O ATOM 504 CB PHE A 40 1.167 -5.923 3.840 1.00 0.00 C ATOM 505 CG PHE A 40 1.945 -5.880 2.560 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.691 -6.975 2.155 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.977 -4.731 1.788 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.443 -6.928 1.005 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.734 -4.677 0.643 1.00 0.00 C ATOM 510 CZ PHE A 40 3.467 -5.778 0.249 1.00 0.00 C ATOM 0 H PHE A 40 3.478 -6.934 5.526 1.00 0.00 H new ATOM 0 HA PHE A 40 2.150 -4.415 5.025 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.791 -6.933 4.003 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.299 -5.268 3.760 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.682 -7.876 2.750 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.401 -3.869 2.089 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.013 -7.791 0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.756 -3.774 0.052 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.060 -5.737 -0.653 1.00 0.00 H new ATOM 520 N MET A 41 0.501 -4.888 6.811 1.00 0.00 N ATOM 521 CA MET A 41 -0.227 -5.027 8.065 1.00 0.00 C ATOM 522 C MET A 41 -1.129 -6.258 8.079 1.00 0.00 C ATOM 523 O MET A 41 -0.766 -7.286 8.648 1.00 0.00 O ATOM 524 CB MET A 41 -1.065 -3.776 8.323 1.00 0.00 C ATOM 525 CG MET A 41 -0.670 -3.028 9.585 1.00 0.00 C ATOM 526 SD MET A 41 -1.952 -3.079 10.852 1.00 0.00 S ATOM 527 CE MET A 41 -1.370 -4.433 11.869 1.00 0.00 C ATOM 0 H MET A 41 0.321 -4.011 6.322 1.00 0.00 H new ATOM 0 HA MET A 41 0.513 -5.152 8.855 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.973 -3.105 7.469 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.115 -4.060 8.393 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.248 -3.458 9.985 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.453 -1.990 9.334 1.00 0.00 H new ATOM 0 HE1 MET A 41 -2.060 -4.588 12.698 1.00 0.00 H new ATOM 0 HE2 MET A 41 -1.314 -5.341 11.269 1.00 0.00 H new ATOM 0 HE3 MET A 41 -0.381 -4.195 12.260 1.00 0.00 H new ATOM 537 N LYS A 42 -2.311 -6.128 7.468 1.00 0.00 N ATOM 538 CA LYS A 42 -3.294 -7.212 7.416 1.00 0.00 C ATOM 539 C LYS A 42 -4.339 -7.043 8.513 1.00 0.00 C ATOM 540 O LYS A 42 -4.342 -7.781 9.498 1.00 0.00 O ATOM 541 CB LYS A 42 -2.620 -8.582 7.545 1.00 0.00 C ATOM 542 CG LYS A 42 -3.536 -9.751 7.220 1.00 0.00 C ATOM 543 CD LYS A 42 -3.173 -10.392 5.891 1.00 0.00 C ATOM 544 CE LYS A 42 -2.230 -11.569 6.080 1.00 0.00 C ATOM 545 NZ LYS A 42 -0.959 -11.390 5.326 1.00 0.00 N ATOM 0 H LYS A 42 -2.611 -5.274 6.999 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.787 -7.162 6.445 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.756 -8.615 6.882 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.246 -8.698 8.562 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.472 -10.496 8.013 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.570 -9.406 7.188 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.080 -10.728 5.388 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.706 -9.650 5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.009 -11.690 7.140 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.722 -12.484 5.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.344 -12.214 5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.167 -11.300 4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.477 -10.531 5.658 1.00 0.00 H new ATOM 559 N GLU A 43 -5.231 -6.071 8.333 1.00 0.00 N ATOM 560 CA GLU A 43 -6.282 -5.819 9.312 1.00 0.00 C ATOM 561 C GLU A 43 -7.174 -4.655 8.904 1.00 0.00 C ATOM 562 O GLU A 43 -8.357 -4.618 9.243 1.00 0.00 O ATOM 563 CB GLU A 43 -5.675 -5.554 10.691 1.00 0.00 C ATOM 564 CG GLU A 43 -6.676 -5.026 11.705 1.00 0.00 C ATOM 565 CD GLU A 43 -6.008 -4.401 12.914 1.00 0.00 C ATOM 566 OE1 GLU A 43 -4.837 -4.741 13.187 1.00 0.00 O ATOM 567 OE2 GLU A 43 -6.654 -3.572 13.587 1.00 0.00 O ATOM 0 H GLU A 43 -5.246 -5.450 7.524 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.903 -6.713 9.356 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.239 -6.478 11.071 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.861 -4.836 10.589 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.317 -4.286 11.226 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.321 -5.842 12.032 1.00 0.00 H new ATOM 574 N GLY A 44 -6.605 -3.708 8.182 1.00 0.00 N ATOM 575 CA GLY A 44 -7.355 -2.558 7.743 1.00 0.00 C ATOM 576 C GLY A 44 -6.490 -1.342 7.646 1.00 0.00 C ATOM 577 O GLY A 44 -6.902 -0.240 8.011 1.00 0.00 O ATOM 0 H GLY A 44 -5.628 -3.717 7.890 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.804 -2.765 6.771 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.173 -2.369 8.438 1.00 0.00 H new ATOM 581 N THR A 45 -5.279 -1.539 7.161 1.00 0.00 N ATOM 582 CA THR A 45 -4.354 -0.432 7.033 1.00 0.00 C ATOM 583 C THR A 45 -4.669 0.411 5.801 1.00 0.00 C ATOM 584 O THR A 45 -5.535 1.284 5.857 1.00 0.00 O ATOM 585 CB THR A 45 -2.917 -0.933 7.042 1.00 0.00 C ATOM 586 OG1 THR A 45 -2.731 -1.857 8.098 1.00 0.00 O ATOM 587 CG2 THR A 45 -1.918 0.177 7.222 1.00 0.00 C ATOM 0 H THR A 45 -4.917 -2.442 6.853 1.00 0.00 H new ATOM 0 HA THR A 45 -4.474 0.223 7.896 1.00 0.00 H new ATOM 0 HB THR A 45 -2.749 -1.401 6.072 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.224 -1.554 8.889 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.910 -0.237 7.221 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.017 0.892 6.405 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.102 0.682 8.170 1.00 0.00 H new ATOM 595 N ILE A 46 -3.983 0.168 4.695 1.00 0.00 N ATOM 596 CA ILE A 46 -4.238 0.942 3.488 1.00 0.00 C ATOM 597 C ILE A 46 -3.802 0.217 2.209 1.00 0.00 C ATOM 598 O ILE A 46 -2.612 0.108 1.915 1.00 0.00 O ATOM 599 CB ILE A 46 -3.569 2.344 3.582 1.00 0.00 C ATOM 600 CG1 ILE A 46 -4.647 3.426 3.664 1.00 0.00 C ATOM 601 CG2 ILE A 46 -2.624 2.622 2.414 1.00 0.00 C ATOM 602 CD1 ILE A 46 -4.722 4.103 5.015 1.00 0.00 C ATOM 0 H ILE A 46 -3.259 -0.545 4.606 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.319 1.068 3.421 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.963 2.358 4.488 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.454 4.179 2.900 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.615 2.981 3.435 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.185 3.613 2.529 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.832 1.873 2.401 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.180 2.579 1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -5.508 4.858 5.000 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.946 3.361 5.782 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.766 4.578 5.238 1.00 0.00 H new ATOM 614 N CYS A 47 -4.789 -0.228 1.435 1.00 0.00 N ATOM 615 CA CYS A 47 -4.535 -0.888 0.159 1.00 0.00 C ATOM 616 C CYS A 47 -4.623 0.149 -0.968 1.00 0.00 C ATOM 617 O CYS A 47 -4.523 -0.182 -2.148 1.00 0.00 O ATOM 618 CB CYS A 47 -5.537 -2.041 -0.048 1.00 0.00 C ATOM 619 SG CYS A 47 -6.394 -2.075 -1.662 1.00 0.00 S ATOM 0 H CYS A 47 -5.777 -0.142 1.672 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.534 -1.320 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.007 -2.985 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.289 -1.989 0.740 1.00 0.00 H new ATOM 624 N ARG A 48 -4.806 1.411 -0.563 1.00 0.00 N ATOM 625 CA ARG A 48 -4.921 2.554 -1.476 1.00 0.00 C ATOM 626 C ARG A 48 -4.644 2.200 -2.934 1.00 0.00 C ATOM 627 O ARG A 48 -3.492 2.113 -3.355 1.00 0.00 O ATOM 628 CB ARG A 48 -3.945 3.646 -1.050 1.00 0.00 C ATOM 629 CG ARG A 48 -4.122 4.108 0.387 1.00 0.00 C ATOM 630 CD ARG A 48 -4.988 5.355 0.470 1.00 0.00 C ATOM 631 NE ARG A 48 -4.653 6.177 1.629 1.00 0.00 N ATOM 632 CZ ARG A 48 -5.482 7.067 2.165 1.00 0.00 C ATOM 633 NH1 ARG A 48 -6.690 7.246 1.648 1.00 0.00 N ATOM 634 NH2 ARG A 48 -5.105 7.777 3.219 1.00 0.00 N ATOM 0 H ARG A 48 -4.879 1.670 0.421 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.955 2.893 -1.414 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.927 3.280 -1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.063 4.503 -1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.576 3.309 0.974 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.146 4.312 0.827 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.865 5.943 -0.439 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -6.037 5.065 0.522 1.00 0.00 H new ATOM 0 HE ARG A 48 -3.732 6.062 2.051 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.984 6.700 0.838 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -7.325 7.929 2.060 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -4.177 7.641 3.620 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -5.743 8.459 3.629 1.00 0.00 H new ATOM 648 N ARG A 49 -5.714 2.024 -3.704 1.00 0.00 N ATOM 649 CA ARG A 49 -5.595 1.711 -5.125 1.00 0.00 C ATOM 650 C ARG A 49 -6.958 1.754 -5.812 1.00 0.00 C ATOM 651 O ARG A 49 -7.186 1.054 -6.799 1.00 0.00 O ATOM 652 CB ARG A 49 -4.964 0.337 -5.315 1.00 0.00 C ATOM 653 CG ARG A 49 -5.832 -0.788 -4.796 1.00 0.00 C ATOM 654 CD ARG A 49 -5.590 -2.079 -5.561 1.00 0.00 C ATOM 655 NE ARG A 49 -6.672 -3.041 -5.372 1.00 0.00 N ATOM 656 CZ ARG A 49 -6.739 -4.207 -6.005 1.00 0.00 C ATOM 657 NH1 ARG A 49 -5.789 -4.553 -6.864 1.00 0.00 N ATOM 658 NH2 ARG A 49 -7.755 -5.029 -5.780 1.00 0.00 N ATOM 0 H ARG A 49 -6.674 2.093 -3.367 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.954 2.465 -5.581 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.767 0.177 -6.375 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.001 0.311 -4.804 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.627 -0.948 -3.737 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.882 -0.506 -4.879 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.485 -1.856 -6.623 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.650 -2.523 -5.234 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.418 -2.805 -4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.006 -3.923 -7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.842 -5.449 -7.349 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.487 -4.766 -5.120 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.805 -5.924 -6.267 1.00 0.00 H new ATOM 672 N ALA A 50 -7.864 2.569 -5.282 1.00 0.00 N ATOM 673 CA ALA A 50 -9.205 2.688 -5.844 1.00 0.00 C ATOM 674 C ALA A 50 -9.193 3.480 -7.146 1.00 0.00 C ATOM 675 O ALA A 50 -8.163 3.586 -7.812 1.00 0.00 O ATOM 676 CB ALA A 50 -10.142 3.338 -4.838 1.00 0.00 C ATOM 0 H ALA A 50 -7.695 3.156 -4.465 1.00 0.00 H new ATOM 0 HA ALA A 50 -9.566 1.684 -6.067 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -11.139 3.421 -5.270 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -10.187 2.728 -3.936 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -9.772 4.332 -4.586 1.00 0.00 H new ATOM 682 N ARG A 51 -10.347 4.034 -7.501 1.00 0.00 N ATOM 683 CA ARG A 51 -10.477 4.819 -8.722 1.00 0.00 C ATOM 684 C ARG A 51 -11.588 5.858 -8.580 1.00 0.00 C ATOM 685 O ARG A 51 -11.360 6.949 -8.058 1.00 0.00 O ATOM 686 CB ARG A 51 -10.757 3.903 -9.915 1.00 0.00 C ATOM 687 CG ARG A 51 -11.599 2.687 -9.565 1.00 0.00 C ATOM 688 CD ARG A 51 -10.824 1.395 -9.769 1.00 0.00 C ATOM 689 NE ARG A 51 -11.370 0.597 -10.863 1.00 0.00 N ATOM 690 CZ ARG A 51 -12.376 -0.260 -10.719 1.00 0.00 C ATOM 691 NH1 ARG A 51 -12.942 -0.427 -9.532 1.00 0.00 N ATOM 692 NH2 ARG A 51 -12.816 -0.950 -11.762 1.00 0.00 N ATOM 0 H ARG A 51 -11.207 3.953 -6.959 1.00 0.00 H new ATOM 0 HA ARG A 51 -9.537 5.343 -8.895 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -11.266 4.476 -10.690 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -9.809 3.569 -10.336 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -11.926 2.756 -8.528 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -12.497 2.675 -10.182 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -9.779 1.628 -9.976 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -10.844 0.811 -8.849 1.00 0.00 H new ATOM 0 HE ARG A 51 -10.957 0.703 -11.789 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -12.606 0.102 -8.728 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -13.714 -1.085 -9.423 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -12.383 -0.824 -12.677 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -13.588 -1.607 -11.650 1.00 0.00 H new ATOM 706 N GLY A 52 -12.788 5.509 -9.041 1.00 0.00 N ATOM 707 CA GLY A 52 -13.918 6.420 -8.953 1.00 0.00 C ATOM 708 C GLY A 52 -13.508 7.875 -9.064 1.00 0.00 C ATOM 709 O GLY A 52 -13.439 8.427 -10.162 1.00 0.00 O ATOM 0 H GLY A 52 -12.998 4.610 -9.475 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -14.630 6.186 -9.745 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -14.432 6.263 -8.005 1.00 0.00 H new ATOM 713 N ASP A 53 -13.233 8.496 -7.921 1.00 0.00 N ATOM 714 CA ASP A 53 -12.825 9.895 -7.889 1.00 0.00 C ATOM 715 C ASP A 53 -11.385 10.027 -7.403 1.00 0.00 C ATOM 716 O ASP A 53 -10.687 10.980 -7.748 1.00 0.00 O ATOM 717 CB ASP A 53 -13.757 10.700 -6.981 1.00 0.00 C ATOM 718 CG ASP A 53 -13.749 12.180 -7.310 1.00 0.00 C ATOM 719 OD1 ASP A 53 -14.376 12.567 -8.318 1.00 0.00 O ATOM 720 OD2 ASP A 53 -13.116 12.951 -6.559 1.00 0.00 O ATOM 0 H ASP A 53 -13.286 8.051 -7.004 1.00 0.00 H new ATOM 0 HA ASP A 53 -12.888 10.290 -8.903 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -14.773 10.315 -7.075 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.458 10.560 -5.942 1.00 0.00 H new ATOM 725 N ASP A 54 -10.947 9.061 -6.602 1.00 0.00 N ATOM 726 CA ASP A 54 -9.590 9.065 -6.070 1.00 0.00 C ATOM 727 C ASP A 54 -9.053 7.644 -5.938 1.00 0.00 C ATOM 728 O ASP A 54 -9.514 6.731 -6.623 1.00 0.00 O ATOM 729 CB ASP A 54 -9.553 9.764 -4.710 1.00 0.00 C ATOM 730 CG ASP A 54 -10.438 10.994 -4.667 1.00 0.00 C ATOM 731 OD1 ASP A 54 -11.677 10.834 -4.686 1.00 0.00 O ATOM 732 OD2 ASP A 54 -9.894 12.116 -4.612 1.00 0.00 O ATOM 0 H ASP A 54 -11.513 8.265 -6.307 1.00 0.00 H new ATOM 0 HA ASP A 54 -8.956 9.611 -6.768 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -9.870 9.065 -3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.527 10.050 -4.480 1.00 0.00 H new ATOM 737 N LEU A 55 -8.078 7.464 -5.053 1.00 0.00 N ATOM 738 CA LEU A 55 -7.478 6.154 -4.832 1.00 0.00 C ATOM 739 C LEU A 55 -7.294 5.884 -3.341 1.00 0.00 C ATOM 740 O LEU A 55 -6.537 6.579 -2.665 1.00 0.00 O ATOM 741 CB LEU A 55 -6.128 6.064 -5.546 1.00 0.00 C ATOM 742 CG LEU A 55 -6.081 6.716 -6.929 1.00 0.00 C ATOM 743 CD1 LEU A 55 -7.172 6.149 -7.823 1.00 0.00 C ATOM 744 CD2 LEU A 55 -6.217 8.226 -6.810 1.00 0.00 C ATOM 0 H LEU A 55 -7.687 8.209 -4.477 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.151 5.400 -5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.370 6.529 -4.916 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.857 5.013 -5.647 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.116 6.493 -7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.123 6.624 -8.803 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.029 5.074 -7.934 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.147 6.341 -7.374 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.182 8.674 -7.803 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.168 8.469 -6.336 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.399 8.618 -6.206 1.00 0.00 H new ATOM 756 N ASP A 56 -7.990 4.871 -2.834 1.00 0.00 N ATOM 757 CA ASP A 56 -7.897 4.515 -1.424 1.00 0.00 C ATOM 758 C ASP A 56 -8.363 3.081 -1.188 1.00 0.00 C ATOM 759 O ASP A 56 -8.885 2.430 -2.092 1.00 0.00 O ATOM 760 CB ASP A 56 -8.730 5.480 -0.578 1.00 0.00 C ATOM 761 CG ASP A 56 -8.620 6.913 -1.059 1.00 0.00 C ATOM 762 OD1 ASP A 56 -9.214 7.233 -2.110 1.00 0.00 O ATOM 763 OD2 ASP A 56 -7.941 7.716 -0.385 1.00 0.00 O ATOM 0 H ASP A 56 -8.623 4.284 -3.378 1.00 0.00 H new ATOM 0 HA ASP A 56 -6.851 4.589 -1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.775 5.171 -0.602 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.404 5.422 0.461 1.00 0.00 H new ATOM 768 N ASP A 57 -8.168 2.600 0.036 1.00 0.00 N ATOM 769 CA ASP A 57 -8.564 1.245 0.406 1.00 0.00 C ATOM 770 C ASP A 57 -7.854 0.812 1.685 1.00 0.00 C ATOM 771 O ASP A 57 -6.898 1.457 2.118 1.00 0.00 O ATOM 772 CB ASP A 57 -8.249 0.264 -0.721 1.00 0.00 C ATOM 773 CG ASP A 57 -9.455 -0.024 -1.594 1.00 0.00 C ATOM 774 OD1 ASP A 57 -10.425 0.762 -1.546 1.00 0.00 O ATOM 775 OD2 ASP A 57 -9.430 -1.037 -2.325 1.00 0.00 O ATOM 0 H ASP A 57 -7.736 3.131 0.792 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.640 1.242 0.581 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.447 0.669 -1.338 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.882 -0.669 -0.294 1.00 0.00 H new ATOM 780 N TYR A 58 -8.323 -0.279 2.287 1.00 0.00 N ATOM 781 CA TYR A 58 -7.728 -0.784 3.522 1.00 0.00 C ATOM 782 C TYR A 58 -6.930 -2.060 3.291 1.00 0.00 C ATOM 783 O TYR A 58 -7.203 -2.828 2.369 1.00 0.00 O ATOM 784 CB TYR A 58 -8.803 -1.030 4.577 1.00 0.00 C ATOM 785 CG TYR A 58 -9.241 0.232 5.276 1.00 0.00 C ATOM 786 CD1 TYR A 58 -9.386 1.415 4.566 1.00 0.00 C ATOM 787 CD2 TYR A 58 -9.505 0.246 6.639 1.00 0.00 C ATOM 788 CE1 TYR A 58 -9.783 2.579 5.191 1.00 0.00 C ATOM 789 CE2 TYR A 58 -9.903 1.407 7.273 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.041 2.571 6.545 1.00 0.00 C ATOM 791 OH TYR A 58 -10.438 3.729 7.174 1.00 0.00 O ATOM 0 H TYR A 58 -9.110 -0.828 1.941 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.040 -0.018 3.880 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.668 -1.496 4.105 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.424 -1.736 5.316 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.184 1.425 3.505 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.398 -0.663 7.212 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.891 3.491 4.623 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.105 1.404 8.334 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.580 3.551 8.127 1.00 0.00 H new ATOM 801 N CYS A 59 -5.936 -2.266 4.144 1.00 0.00 N ATOM 802 CA CYS A 59 -5.064 -3.428 4.063 1.00 0.00 C ATOM 803 C CYS A 59 -5.551 -4.562 4.962 1.00 0.00 C ATOM 804 O CYS A 59 -5.495 -4.463 6.185 1.00 0.00 O ATOM 805 CB CYS A 59 -3.661 -3.017 4.479 1.00 0.00 C ATOM 806 SG CYS A 59 -2.624 -2.365 3.125 1.00 0.00 S ATOM 0 H CYS A 59 -5.712 -1.632 4.911 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.069 -3.793 3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.735 -2.259 5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.160 -3.879 4.919 1.00 0.00 H new ATOM 811 N ASN A 60 -6.010 -5.643 4.345 1.00 0.00 N ATOM 812 CA ASN A 60 -6.494 -6.811 5.079 1.00 0.00 C ATOM 813 C ASN A 60 -5.727 -8.040 4.622 1.00 0.00 C ATOM 814 O ASN A 60 -4.821 -8.516 5.301 1.00 0.00 O ATOM 815 CB ASN A 60 -7.998 -6.992 4.860 1.00 0.00 C ATOM 816 CG ASN A 60 -8.732 -5.666 4.840 1.00 0.00 C ATOM 817 OD1 ASN A 60 -8.250 -4.708 5.625 1.00 0.00 O flip ATOM 818 ND2 ASN A 60 -9.722 -5.502 4.126 1.00 0.00 N flip ATOM 0 H ASN A 60 -6.058 -5.738 3.331 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.329 -6.666 6.147 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.167 -7.514 3.918 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.407 -7.621 5.651 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -10.059 -6.265 3.538 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -10.205 -4.604 4.122 1.00 0.00 H new ATOM 825 N GLY A 61 -6.053 -8.500 3.433 1.00 0.00 N ATOM 826 CA GLY A 61 -5.347 -9.619 2.844 1.00 0.00 C ATOM 827 C GLY A 61 -4.311 -9.078 1.888 1.00 0.00 C ATOM 828 O GLY A 61 -4.112 -9.594 0.789 1.00 0.00 O ATOM 0 H GLY A 61 -6.801 -8.117 2.855 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.871 -10.218 3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.043 -10.273 2.319 1.00 0.00 H new ATOM 832 N ILE A 62 -3.706 -7.975 2.319 1.00 0.00 N ATOM 833 CA ILE A 62 -2.721 -7.238 1.542 1.00 0.00 C ATOM 834 C ILE A 62 -1.299 -7.787 1.622 1.00 0.00 C ATOM 835 O ILE A 62 -0.463 -7.264 2.357 1.00 0.00 O ATOM 836 CB ILE A 62 -2.686 -5.769 2.000 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.662 -5.651 3.532 1.00 0.00 C ATOM 838 CG2 ILE A 62 -3.889 -5.020 1.454 1.00 0.00 C ATOM 839 CD1 ILE A 62 -2.023 -6.806 4.277 1.00 0.00 C ATOM 0 H ILE A 62 -3.891 -7.563 3.234 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.046 -7.341 0.507 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.769 -5.328 1.610 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.133 -4.736 3.798 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.688 -5.540 3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.852 -3.982 1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.875 -5.054 0.365 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.804 -5.486 1.820 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -2.063 -6.614 5.349 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.562 -7.726 4.053 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.984 -6.909 3.965 1.00 0.00 H new ATOM 851 N SER A 63 -0.996 -8.783 0.808 1.00 0.00 N ATOM 852 CA SER A 63 0.355 -9.313 0.755 1.00 0.00 C ATOM 853 C SER A 63 1.066 -8.648 -0.410 1.00 0.00 C ATOM 854 O SER A 63 1.741 -9.295 -1.211 1.00 0.00 O ATOM 855 CB SER A 63 0.349 -10.825 0.584 1.00 0.00 C ATOM 856 OG SER A 63 -0.662 -11.236 -0.320 1.00 0.00 O ATOM 0 H SER A 63 -1.660 -9.237 0.181 1.00 0.00 H new ATOM 0 HA SER A 63 0.872 -9.101 1.691 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.322 -11.156 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.191 -11.302 1.551 1.00 0.00 H new ATOM 0 HG SER A 63 -0.642 -12.211 -0.412 1.00 0.00 H new ATOM 862 N ALA A 64 0.850 -7.342 -0.503 1.00 0.00 N ATOM 863 CA ALA A 64 1.392 -6.523 -1.568 1.00 0.00 C ATOM 864 C ALA A 64 0.363 -6.392 -2.683 1.00 0.00 C ATOM 865 O ALA A 64 0.680 -5.999 -3.806 1.00 0.00 O ATOM 866 CB ALA A 64 2.705 -7.079 -2.085 1.00 0.00 C ATOM 0 H ALA A 64 0.287 -6.820 0.169 1.00 0.00 H new ATOM 0 HA ALA A 64 1.608 -5.531 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.082 -6.439 -2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.431 -7.112 -1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.547 -8.086 -2.472 1.00 0.00 H new ATOM 872 N GLY A 65 -0.884 -6.714 -2.340 1.00 0.00 N ATOM 873 CA GLY A 65 -1.981 -6.624 -3.280 1.00 0.00 C ATOM 874 C GLY A 65 -3.138 -5.843 -2.692 1.00 0.00 C ATOM 875 O GLY A 65 -2.990 -4.667 -2.381 1.00 0.00 O ATOM 0 H GLY A 65 -1.152 -7.040 -1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.641 -6.142 -4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.315 -7.625 -3.552 1.00 0.00 H new ATOM 879 N CYS A 66 -4.282 -6.502 -2.520 1.00 0.00 N ATOM 880 CA CYS A 66 -5.468 -5.860 -1.947 1.00 0.00 C ATOM 881 C CYS A 66 -6.554 -6.877 -1.614 1.00 0.00 C ATOM 882 O CYS A 66 -6.747 -7.853 -2.338 1.00 0.00 O ATOM 883 CB CYS A 66 -6.034 -4.812 -2.905 1.00 0.00 C ATOM 884 SG CYS A 66 -5.187 -3.204 -2.838 1.00 0.00 S ATOM 0 H CYS A 66 -4.415 -7.482 -2.769 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.152 -5.375 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -5.976 -5.198 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.090 -4.663 -2.680 1.00 0.00 H new ATOM 889 N PRO A 67 -7.282 -6.650 -0.505 1.00 0.00 N ATOM 890 CA PRO A 67 -8.365 -7.540 -0.065 1.00 0.00 C ATOM 891 C PRO A 67 -9.397 -7.791 -1.165 1.00 0.00 C ATOM 892 O PRO A 67 -9.054 -7.894 -2.342 1.00 0.00 O ATOM 893 CB PRO A 67 -9.009 -6.774 1.094 1.00 0.00 C ATOM 894 CG PRO A 67 -7.943 -5.867 1.599 1.00 0.00 C ATOM 895 CD PRO A 67 -7.098 -5.506 0.410 1.00 0.00 C ATOM 0 HA PRO A 67 -7.990 -8.526 0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -9.880 -6.211 0.759 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -9.351 -7.454 1.874 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.374 -4.976 2.054 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -7.345 -6.359 2.366 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -7.425 -4.571 -0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.051 -5.377 0.686 1.00 0.00 H new ATOM 903 N ARG A 68 -10.665 -7.889 -0.773 1.00 0.00 N ATOM 904 CA ARG A 68 -11.742 -8.127 -1.726 1.00 0.00 C ATOM 905 C ARG A 68 -12.441 -6.823 -2.099 1.00 0.00 C ATOM 906 O ARG A 68 -12.398 -6.392 -3.251 1.00 0.00 O ATOM 907 CB ARG A 68 -12.756 -9.114 -1.146 1.00 0.00 C ATOM 908 CG ARG A 68 -12.180 -10.497 -0.887 1.00 0.00 C ATOM 909 CD ARG A 68 -12.852 -11.552 -1.751 1.00 0.00 C ATOM 910 NE ARG A 68 -14.013 -12.142 -1.090 1.00 0.00 N ATOM 911 CZ ARG A 68 -14.463 -13.365 -1.347 1.00 0.00 C ATOM 912 NH1 ARG A 68 -13.852 -14.125 -2.246 1.00 0.00 N ATOM 913 NH2 ARG A 68 -15.526 -13.831 -0.705 1.00 0.00 N ATOM 0 H ARG A 68 -10.970 -7.807 0.197 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.304 -8.553 -2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -13.148 -8.712 -0.212 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.598 -9.203 -1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -11.109 -10.489 -1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -12.305 -10.753 0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -13.161 -11.104 -2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -12.134 -12.336 -1.990 1.00 0.00 H new ATOM 0 HE ARG A 68 -14.505 -11.584 -0.392 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -13.034 -13.771 -2.742 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -14.200 -15.064 -2.441 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -15.999 -13.250 -0.013 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -15.870 -14.770 -0.903 1.00 0.00 H new ATOM 927 N ASN A 69 -13.085 -6.200 -1.117 1.00 0.00 N ATOM 928 CA ASN A 69 -13.794 -4.945 -1.344 1.00 0.00 C ATOM 929 C ASN A 69 -12.938 -3.752 -0.931 1.00 0.00 C ATOM 930 O ASN A 69 -12.155 -3.832 0.015 1.00 0.00 O ATOM 931 CB ASN A 69 -15.113 -4.934 -0.569 1.00 0.00 C ATOM 932 CG ASN A 69 -16.031 -6.071 -0.973 1.00 0.00 C ATOM 933 OD1 ASN A 69 -16.597 -6.759 -0.124 1.00 0.00 O ATOM 934 ND2 ASN A 69 -16.182 -6.275 -2.277 1.00 0.00 N ATOM 0 H ASN A 69 -13.131 -6.543 -0.157 1.00 0.00 H new ATOM 0 HA ASN A 69 -14.005 -4.864 -2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -14.904 -5.001 0.499 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -15.621 -3.984 -0.735 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -16.787 -7.026 -2.609 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -15.693 -5.680 -2.946 1.00 0.00 H new ATOM 941 N PRO A 70 -13.080 -2.624 -1.644 1.00 0.00 N ATOM 942 CA PRO A 70 -12.321 -1.403 -1.358 1.00 0.00 C ATOM 943 C PRO A 70 -12.779 -0.721 -0.072 1.00 0.00 C ATOM 944 O PRO A 70 -13.692 -1.195 0.603 1.00 0.00 O ATOM 945 CB PRO A 70 -12.613 -0.515 -2.568 1.00 0.00 C ATOM 946 CG PRO A 70 -13.938 -0.978 -3.066 1.00 0.00 C ATOM 947 CD PRO A 70 -13.994 -2.455 -2.787 1.00 0.00 C ATOM 0 HA PRO A 70 -11.261 -1.608 -1.207 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -12.641 0.538 -2.289 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -11.843 -0.622 -3.332 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -14.749 -0.455 -2.560 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -14.045 -0.778 -4.132 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -15.006 -2.779 -2.543 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -13.671 -3.039 -3.649 1.00 0.00 H new ATOM 955 N PHE A 71 -12.136 0.394 0.259 1.00 0.00 N ATOM 956 CA PHE A 71 -12.473 1.145 1.464 1.00 0.00 C ATOM 957 C PHE A 71 -12.480 2.645 1.187 1.00 0.00 C ATOM 958 O PHE A 71 -12.568 3.456 2.110 1.00 0.00 O ATOM 959 CB PHE A 71 -11.483 0.820 2.582 1.00 0.00 C ATOM 960 CG PHE A 71 -11.555 -0.607 3.043 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.230 -1.644 2.183 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.948 -0.913 4.337 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.296 -2.959 2.604 1.00 0.00 C ATOM 964 CE2 PHE A 71 -12.016 -2.226 4.763 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.689 -3.250 3.896 1.00 0.00 C ATOM 0 H PHE A 71 -11.378 0.798 -0.291 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.474 0.852 1.780 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -10.472 1.032 2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.674 1.478 3.429 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -10.922 -1.422 1.172 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -12.204 -0.116 5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -11.041 -3.758 1.924 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -12.325 -2.451 5.773 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.740 -4.277 4.227 1.00 0.00 H new ATOM 975 N HIS A 72 -12.390 3.009 -0.089 1.00 0.00 N ATOM 976 CA HIS A 72 -12.390 4.412 -0.487 1.00 0.00 C ATOM 977 C HIS A 72 -13.795 5.000 -0.400 1.00 0.00 C ATOM 978 O HIS A 72 -14.716 4.535 -1.071 1.00 0.00 O ATOM 979 CB HIS A 72 -11.853 4.558 -1.912 1.00 0.00 C ATOM 980 CG HIS A 72 -12.018 5.936 -2.475 1.00 0.00 C ATOM 981 ND1 HIS A 72 -12.188 7.056 -1.688 1.00 0.00 N ATOM 982 CD2 HIS A 72 -12.039 6.373 -3.756 1.00 0.00 C ATOM 983 CE1 HIS A 72 -12.307 8.121 -2.460 1.00 0.00 C ATOM 984 NE2 HIS A 72 -12.219 7.734 -3.719 1.00 0.00 N ATOM 0 H HIS A 72 -12.316 2.351 -0.865 1.00 0.00 H new ATOM 0 HA HIS A 72 -11.742 4.959 0.197 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -10.795 4.294 -1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.365 3.846 -2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -11.934 5.765 -4.642 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -12.452 9.136 -2.119 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -12.276 8.347 -4.533 1.00 0.00 H new ATOM 993 N ALA A 73 -13.952 6.025 0.431 1.00 0.00 N ATOM 994 CA ALA A 73 -15.245 6.676 0.605 1.00 0.00 C ATOM 995 C ALA A 73 -15.220 7.642 1.784 1.00 0.00 C ATOM 996 O ALA A 73 -14.534 7.338 2.783 1.00 0.00 O ATOM 997 CB ALA A 73 -16.337 5.635 0.796 1.00 0.00 C ATOM 998 OXT ALA A 73 -15.886 8.695 1.700 1.00 0.00 O ATOM 0 H ALA A 73 -13.200 6.423 0.994 1.00 0.00 H new ATOM 0 HA ALA A 73 -15.459 7.251 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -17.297 6.134 0.925 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -16.379 4.987 -0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.118 5.036 1.680 1.00 0.00 H new TER 1004 ALA A 73