USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 244 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 16 GLN : amide:sc= -0.138 K(o=-0.74,f=-2.3) USER MOD Set 1.2: A 17 HIS : no HE2:sc= -0.598 K(o=-0.74,f=-1.6!) USER MOD Single : A 8 ASN : amide:sc= 0.291 K(o=0.29,f=-11!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.249 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0.987 K(o=0.99,f=-4.3!) USER MOD Single : A 15 MET CE :methyl -127:sc= 0 (180deg=-0.0168) USER MOD Single : A 18 LYS NZ :NH3+ -141:sc= 0.431 (180deg=-1.49) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.407 X(o=-0.41,f=-0.58) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0163 USER MOD Single : A 34 LYS NZ :NH3+ -100:sc= -2.41! (180deg=-2.86!) USER MOD Single : A 35 THR OG1 : rot -47:sc= 0.797 USER MOD Single : A 36 SER OG : rot 112:sc= 0.998 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0.962 K(o=0.96,f=-0.0024) USER MOD Single : A 43 ASN : amide:sc= -0.0307 K(o=-0.031,f=-1.5!) USER MOD Single : A 44 GLN : amide:sc= -0.656 K(o=-0.66,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -7.173 -7.043 -6.675 1.00 0.00 N ATOM 41 CA CYS A 4 -7.949 -6.089 -5.901 1.00 0.00 C ATOM 42 C CYS A 4 -7.711 -4.694 -6.481 1.00 0.00 C ATOM 43 O CYS A 4 -6.634 -4.409 -7.003 1.00 0.00 O ATOM 44 CB CYS A 4 -7.603 -6.155 -4.412 1.00 0.00 C ATOM 45 SG CYS A 4 -6.297 -4.992 -3.875 1.00 0.00 S ATOM 0 HA CYS A 4 -9.009 -6.335 -5.972 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.506 -5.957 -3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.287 -7.170 -4.172 1.00 0.00 H new ATOM 49 N ASP A 5 -8.734 -3.859 -6.369 1.00 0.00 N ATOM 50 CA ASP A 5 -8.586 -2.447 -6.679 1.00 0.00 C ATOM 51 C ASP A 5 -7.655 -1.799 -5.651 1.00 0.00 C ATOM 52 O ASP A 5 -8.099 -1.381 -4.584 1.00 0.00 O ATOM 53 CB ASP A 5 -9.934 -1.725 -6.618 1.00 0.00 C ATOM 54 CG ASP A 5 -10.964 -2.190 -7.649 1.00 0.00 C ATOM 55 OD1 ASP A 5 -10.704 -3.107 -8.443 1.00 0.00 O ATOM 56 OD2 ASP A 5 -12.089 -1.561 -7.618 1.00 0.00 O ATOM 0 H ASP A 5 -9.669 -4.134 -6.068 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.178 -2.364 -7.686 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.355 -1.857 -5.621 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.763 -0.657 -6.753 1.00 0.00 H new ATOM 61 N ILE A 6 -6.382 -1.736 -6.011 1.00 0.00 N ATOM 62 CA ILE A 6 -5.388 -1.127 -5.143 1.00 0.00 C ATOM 63 C ILE A 6 -5.894 0.239 -4.676 1.00 0.00 C ATOM 64 O ILE A 6 -6.535 0.962 -5.438 1.00 0.00 O ATOM 65 CB ILE A 6 -4.027 -1.074 -5.840 1.00 0.00 C ATOM 66 CG1 ILE A 6 -4.129 -0.354 -7.187 1.00 0.00 C ATOM 67 CG2 ILE A 6 -3.429 -2.475 -5.983 1.00 0.00 C ATOM 68 CD1 ILE A 6 -2.789 0.269 -7.578 1.00 0.00 C ATOM 0 H ILE A 6 -6.016 -2.097 -6.892 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.239 -1.734 -4.250 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.346 -0.496 -5.216 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.445 -1.058 -7.957 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.893 0.422 -7.132 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.462 -2.409 -6.482 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.299 -2.917 -4.995 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.100 -3.098 -6.574 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.889 0.774 -8.539 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.488 0.990 -6.818 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.033 -0.513 -7.656 1.00 0.00 H new ATOM 78 N GLY A 7 -5.587 0.553 -3.426 1.00 0.00 N ATOM 79 CA GLY A 7 -6.286 1.619 -2.729 1.00 0.00 C ATOM 80 C GLY A 7 -7.317 1.052 -1.751 1.00 0.00 C ATOM 81 O GLY A 7 -8.297 1.718 -1.422 1.00 0.00 O ATOM 0 H GLY A 7 -4.863 0.088 -2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.568 2.237 -2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.783 2.266 -3.452 1.00 0.00 H new ATOM 85 N ASN A 8 -7.060 -0.173 -1.314 1.00 0.00 N ATOM 86 CA ASN A 8 -8.005 -0.876 -0.463 1.00 0.00 C ATOM 87 C ASN A 8 -7.760 -0.484 0.995 1.00 0.00 C ATOM 88 O ASN A 8 -8.705 -0.301 1.760 1.00 0.00 O ATOM 89 CB ASN A 8 -7.829 -2.391 -0.581 1.00 0.00 C ATOM 90 CG ASN A 8 -6.389 -2.803 -0.267 1.00 0.00 C ATOM 91 OD1 ASN A 8 -5.436 -2.107 -0.577 1.00 0.00 O ATOM 92 ND2 ASN A 8 -6.285 -3.969 0.365 1.00 0.00 N ATOM 0 H ASN A 8 -6.212 -0.696 -1.533 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.012 -0.604 -0.779 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.512 -2.894 0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.092 -2.714 -1.588 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.366 -4.331 0.620 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.124 -4.501 0.595 1.00 0.00 H new ATOM 97 N ILE A 9 -6.484 -0.366 1.336 1.00 0.00 N ATOM 98 CA ILE A 9 -6.103 0.187 2.624 1.00 0.00 C ATOM 99 C ILE A 9 -5.501 1.579 2.419 1.00 0.00 C ATOM 100 O ILE A 9 -5.728 2.483 3.222 1.00 0.00 O ATOM 101 CB ILE A 9 -5.179 -0.778 3.370 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.756 -0.199 4.722 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.973 -1.159 2.508 1.00 0.00 C ATOM 104 CD1 ILE A 9 -5.968 0.006 5.633 1.00 0.00 C ATOM 0 H ILE A 9 -5.702 -0.644 0.743 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.980 0.308 3.260 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.734 -1.694 3.572 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.044 -0.870 5.203 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.245 0.752 4.571 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.332 -1.845 3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.317 -1.642 1.593 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.409 -0.261 2.254 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.640 0.418 6.587 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.666 0.697 5.160 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.462 -0.951 5.802 1.00 0.00 H new ATOM 114 N THR A 10 -4.745 1.708 1.339 1.00 0.00 N ATOM 115 CA THR A 10 -3.859 2.848 1.177 1.00 0.00 C ATOM 116 C THR A 10 -4.671 4.134 1.002 1.00 0.00 C ATOM 117 O THR A 10 -4.256 5.199 1.454 1.00 0.00 O ATOM 118 CB THR A 10 -2.923 2.557 0.002 1.00 0.00 C ATOM 119 OG1 THR A 10 -3.692 1.716 -0.853 1.00 0.00 O ATOM 120 CG2 THR A 10 -1.731 1.687 0.407 1.00 0.00 C ATOM 0 H THR A 10 -4.728 1.042 0.567 1.00 0.00 H new ATOM 0 HA THR A 10 -3.249 3.004 2.067 1.00 0.00 H new ATOM 0 HB THR A 10 -2.562 3.496 -0.417 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.162 1.480 -1.643 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.098 1.510 -0.462 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.154 2.197 1.178 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.091 0.734 0.794 1.00 0.00 H new ATOM 128 N SER A 11 -5.813 3.990 0.346 1.00 0.00 N ATOM 129 CA SER A 11 -6.639 5.140 0.020 1.00 0.00 C ATOM 130 C SER A 11 -6.897 5.972 1.278 1.00 0.00 C ATOM 131 O SER A 11 -6.925 7.201 1.219 1.00 0.00 O ATOM 132 CB SER A 11 -7.963 4.707 -0.610 1.00 0.00 C ATOM 133 OG SER A 11 -8.825 5.814 -0.857 1.00 0.00 O ATOM 0 H SER A 11 -6.186 3.094 0.031 1.00 0.00 H new ATOM 0 HA SER A 11 -6.104 5.749 -0.708 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.765 4.186 -1.547 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.463 3.998 0.050 1.00 0.00 H new ATOM 0 HG SER A 11 -9.659 5.495 -1.261 1.00 0.00 H new ATOM 138 N GLN A 12 -7.078 5.270 2.387 1.00 0.00 N ATOM 139 CA GLN A 12 -7.429 5.922 3.637 1.00 0.00 C ATOM 140 C GLN A 12 -6.282 6.819 4.106 1.00 0.00 C ATOM 141 O GLN A 12 -6.516 7.892 4.661 1.00 0.00 O ATOM 142 CB GLN A 12 -7.793 4.893 4.709 1.00 0.00 C ATOM 143 CG GLN A 12 -8.382 5.573 5.945 1.00 0.00 C ATOM 144 CD GLN A 12 -9.025 4.548 6.883 1.00 0.00 C ATOM 145 OE1 GLN A 12 -10.234 4.409 6.955 1.00 0.00 O ATOM 146 NE2 GLN A 12 -8.149 3.841 7.592 1.00 0.00 N ATOM 0 H GLN A 12 -6.988 4.256 2.446 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.307 6.545 3.466 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.512 4.180 4.305 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.905 4.326 4.990 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.598 6.114 6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.126 6.308 5.640 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.149 4.010 7.482 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.477 3.130 8.246 1.00 0.00 H new ATOM 153 N CYS A 13 -5.067 6.348 3.867 1.00 0.00 N ATOM 154 CA CYS A 13 -3.885 7.062 4.319 1.00 0.00 C ATOM 155 C CYS A 13 -3.556 8.145 3.290 1.00 0.00 C ATOM 156 O CYS A 13 -3.102 9.231 3.650 1.00 0.00 O ATOM 157 CB CYS A 13 -2.705 6.115 4.547 1.00 0.00 C ATOM 158 SG CYS A 13 -2.999 4.809 5.796 1.00 0.00 S ATOM 0 H CYS A 13 -4.876 5.480 3.366 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.085 7.527 5.284 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.449 5.641 3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.840 6.703 4.853 1.00 0.00 H new ATOM 162 N GLN A 14 -3.798 7.814 2.030 1.00 0.00 N ATOM 163 CA GLN A 14 -3.404 8.686 0.938 1.00 0.00 C ATOM 164 C GLN A 14 -4.185 10.001 1.001 1.00 0.00 C ATOM 165 O GLN A 14 -3.601 11.079 0.912 1.00 0.00 O ATOM 166 CB GLN A 14 -3.602 7.997 -0.414 1.00 0.00 C ATOM 167 CG GLN A 14 -2.549 6.907 -0.633 1.00 0.00 C ATOM 168 CD GLN A 14 -2.918 6.020 -1.823 1.00 0.00 C ATOM 169 OE1 GLN A 14 -3.830 5.212 -1.769 1.00 0.00 O ATOM 170 NE2 GLN A 14 -2.160 6.216 -2.898 1.00 0.00 N ATOM 0 H GLN A 14 -4.263 6.953 1.742 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.342 8.909 1.043 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.599 7.559 -0.461 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.540 8.734 -1.215 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.575 7.366 -0.805 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.459 6.297 0.266 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.412 6.909 -2.875 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.326 5.673 -3.745 1.00 0.00 H new ATOM 177 N MET A 15 -5.494 9.867 1.155 1.00 0.00 N ATOM 178 CA MET A 15 -6.370 11.027 1.148 1.00 0.00 C ATOM 179 C MET A 15 -6.162 11.880 2.401 1.00 0.00 C ATOM 180 O MET A 15 -6.484 13.068 2.408 1.00 0.00 O ATOM 181 CB MET A 15 -7.828 10.565 1.081 1.00 0.00 C ATOM 182 CG MET A 15 -8.265 9.940 2.408 1.00 0.00 C ATOM 183 SD MET A 15 -9.776 9.016 2.178 1.00 0.00 S ATOM 184 CE MET A 15 -10.949 10.358 2.085 1.00 0.00 C ATOM 0 H MET A 15 -5.969 8.974 1.285 1.00 0.00 H new ATOM 0 HA MET A 15 -6.131 11.634 0.275 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.472 11.412 0.844 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.947 9.840 0.276 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.481 9.284 2.786 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.416 10.720 3.155 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.751 10.191 2.804 1.00 0.00 H new ATOM 0 HE2 MET A 15 -10.446 11.297 2.314 1.00 0.00 H new ATOM 0 HE3 MET A 15 -11.368 10.406 1.080 1.00 0.00 H new ATOM 192 N GLN A 16 -5.624 11.242 3.430 1.00 0.00 N ATOM 193 CA GLN A 16 -5.475 11.894 4.719 1.00 0.00 C ATOM 194 C GLN A 16 -4.224 12.775 4.728 1.00 0.00 C ATOM 195 O GLN A 16 -4.323 13.997 4.819 1.00 0.00 O ATOM 196 CB GLN A 16 -5.429 10.865 5.851 1.00 0.00 C ATOM 197 CG GLN A 16 -6.838 10.431 6.257 1.00 0.00 C ATOM 198 CD GLN A 16 -6.790 9.299 7.285 1.00 0.00 C ATOM 199 OE1 GLN A 16 -5.743 8.931 7.792 1.00 0.00 O ATOM 200 NE2 GLN A 16 -7.977 8.768 7.561 1.00 0.00 N ATOM 0 H GLN A 16 -5.286 10.280 3.397 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.344 12.530 4.885 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.855 9.995 5.533 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.913 11.290 6.712 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.378 11.281 6.673 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.389 10.103 5.376 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.815 9.124 7.100 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.050 8.005 8.234 1.00 0.00 H new ATOM 207 N HIS A 17 -3.076 12.119 4.631 1.00 0.00 N ATOM 208 CA HIS A 17 -1.827 12.734 5.043 1.00 0.00 C ATOM 209 C HIS A 17 -0.743 12.441 4.004 1.00 0.00 C ATOM 210 O HIS A 17 0.263 11.803 4.313 1.00 0.00 O ATOM 211 CB HIS A 17 -1.435 12.280 6.451 1.00 0.00 C ATOM 212 CG HIS A 17 -1.735 10.827 6.733 1.00 0.00 C ATOM 213 ND1 HIS A 17 -2.369 10.403 7.887 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.481 9.706 5.999 1.00 0.00 C ATOM 215 CE1 HIS A 17 -2.486 9.083 7.839 1.00 0.00 C ATOM 216 NE2 HIS A 17 -1.933 8.654 6.668 1.00 0.00 N ATOM 0 H HIS A 17 -2.986 11.168 4.273 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.951 13.816 5.094 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.369 12.455 6.594 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.960 12.897 7.180 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -2.692 11.004 8.646 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.994 9.679 5.035 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.939 8.458 8.594 1.00 0.00 H new ATOM 223 N LYS A 18 -0.985 12.920 2.792 1.00 0.00 N ATOM 224 CA LYS A 18 0.032 12.880 1.755 1.00 0.00 C ATOM 225 C LYS A 18 0.123 14.252 1.085 1.00 0.00 C ATOM 226 O LYS A 18 -0.887 14.933 0.916 1.00 0.00 O ATOM 227 CB LYS A 18 -0.243 11.735 0.778 1.00 0.00 C ATOM 228 CG LYS A 18 0.227 10.398 1.356 1.00 0.00 C ATOM 229 CD LYS A 18 0.338 9.337 0.259 1.00 0.00 C ATOM 230 CE LYS A 18 1.633 9.504 -0.538 1.00 0.00 C ATOM 231 NZ LYS A 18 2.628 8.487 -0.131 1.00 0.00 N ATOM 0 H LYS A 18 -1.870 13.338 2.505 1.00 0.00 H new ATOM 0 HA LYS A 18 1.010 12.670 2.188 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.310 11.686 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.267 11.927 -0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.194 10.527 1.842 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.472 10.063 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.307 8.343 0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.518 9.412 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.425 9.411 -1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.039 10.503 -0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.574 8.918 -0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.388 8.125 0.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.622 7.703 -0.814 1.00 0.00 H new ATOM 240 N ASN A 19 1.344 14.617 0.718 1.00 0.00 N ATOM 241 CA ASN A 19 1.559 15.810 -0.082 1.00 0.00 C ATOM 242 C ASN A 19 1.075 15.555 -1.510 1.00 0.00 C ATOM 243 O ASN A 19 0.613 16.473 -2.187 1.00 0.00 O ATOM 244 CB ASN A 19 3.046 16.170 -0.144 1.00 0.00 C ATOM 245 CG ASN A 19 3.248 17.560 -0.751 1.00 0.00 C ATOM 246 OD1 ASN A 19 3.633 17.714 -1.899 1.00 0.00 O ATOM 247 ND2 ASN A 19 2.969 18.560 0.081 1.00 0.00 N ATOM 0 H ASN A 19 2.193 14.107 0.960 1.00 0.00 H new ATOM 0 HA ASN A 19 1.008 16.630 0.379 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.473 16.141 0.858 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.579 15.428 -0.739 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.073 19.526 -0.230 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.651 18.361 1.029 1.00 0.00 H new ATOM 252 N CYS A 20 1.198 14.303 -1.929 1.00 0.00 N ATOM 253 CA CYS A 20 0.612 13.873 -3.186 1.00 0.00 C ATOM 254 C CYS A 20 0.124 12.432 -3.022 1.00 0.00 C ATOM 255 O CYS A 20 0.879 11.564 -2.584 1.00 0.00 O ATOM 256 CB CYS A 20 1.598 14.013 -4.347 1.00 0.00 C ATOM 257 SG CYS A 20 2.944 12.774 -4.364 1.00 0.00 S ATOM 0 H CYS A 20 1.695 13.573 -1.419 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.233 14.515 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.046 13.942 -5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.040 15.009 -4.312 1.00 0.00 H new ATOM 261 N GLU A 21 -1.133 12.222 -3.381 1.00 0.00 N ATOM 262 CA GLU A 21 -1.793 10.960 -3.093 1.00 0.00 C ATOM 263 C GLU A 21 -1.055 9.807 -3.777 1.00 0.00 C ATOM 264 O GLU A 21 -1.069 8.678 -3.288 1.00 0.00 O ATOM 265 CB GLU A 21 -3.262 10.999 -3.517 1.00 0.00 C ATOM 266 CG GLU A 21 -4.133 11.616 -2.422 1.00 0.00 C ATOM 267 CD GLU A 21 -3.665 13.033 -2.081 1.00 0.00 C ATOM 268 OE1 GLU A 21 -3.305 13.801 -2.986 1.00 0.00 O ATOM 269 OE2 GLU A 21 -3.683 13.325 -0.825 1.00 0.00 O ATOM 0 H GLU A 21 -1.713 12.905 -3.869 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.765 10.796 -2.016 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.364 11.576 -4.436 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.608 9.989 -3.736 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.172 11.642 -2.750 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.096 10.992 -1.529 1.00 0.00 H new ATOM 275 N ASP A 22 -0.427 10.131 -4.899 1.00 0.00 N ATOM 276 CA ASP A 22 0.149 9.110 -5.756 1.00 0.00 C ATOM 277 C ASP A 22 1.035 8.186 -4.917 1.00 0.00 C ATOM 278 O ASP A 22 1.866 8.654 -4.140 1.00 0.00 O ATOM 279 CB ASP A 22 1.018 9.734 -6.849 1.00 0.00 C ATOM 280 CG ASP A 22 0.330 10.816 -7.683 1.00 0.00 C ATOM 281 OD1 ASP A 22 0.244 10.713 -8.916 1.00 0.00 O ATOM 282 OD2 ASP A 22 -0.136 11.811 -7.008 1.00 0.00 O ATOM 0 H ASP A 22 -0.305 11.087 -5.233 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.669 8.557 -6.218 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.906 10.164 -6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.359 8.943 -7.517 1.00 0.00 H new ATOM 287 N ALA A 23 0.826 6.891 -5.101 1.00 0.00 N ATOM 288 CA ALA A 23 1.480 5.901 -4.263 1.00 0.00 C ATOM 289 C ALA A 23 2.992 5.968 -4.487 1.00 0.00 C ATOM 290 O ALA A 23 3.769 5.880 -3.537 1.00 0.00 O ATOM 291 CB ALA A 23 0.907 4.515 -4.567 1.00 0.00 C ATOM 0 H ALA A 23 0.213 6.504 -5.818 1.00 0.00 H new ATOM 0 HA ALA A 23 1.293 6.107 -3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.398 3.772 -3.938 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.164 4.512 -4.364 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.078 4.273 -5.616 1.00 0.00 H new ATOM 297 N ASN A 24 3.365 6.123 -5.749 1.00 0.00 N ATOM 298 CA ASN A 24 4.764 6.045 -6.131 1.00 0.00 C ATOM 299 C ASN A 24 5.440 7.389 -5.852 1.00 0.00 C ATOM 300 O ASN A 24 6.659 7.454 -5.695 1.00 0.00 O ATOM 301 CB ASN A 24 4.912 5.743 -7.624 1.00 0.00 C ATOM 302 CG ASN A 24 4.219 6.812 -8.471 1.00 0.00 C ATOM 303 OD1 ASN A 24 4.763 7.868 -8.750 1.00 0.00 O ATOM 304 ND2 ASN A 24 2.992 6.481 -8.863 1.00 0.00 N ATOM 0 H ASN A 24 2.722 6.302 -6.520 1.00 0.00 H new ATOM 0 HA ASN A 24 5.227 5.245 -5.554 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.969 5.695 -7.886 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.484 4.765 -7.845 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.447 7.128 -9.433 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.596 5.580 -8.594 1.00 0.00 H new ATOM 309 N GLY A 25 4.620 8.428 -5.799 1.00 0.00 N ATOM 310 CA GLY A 25 5.130 9.787 -5.860 1.00 0.00 C ATOM 311 C GLY A 25 5.774 10.191 -4.533 1.00 0.00 C ATOM 312 O GLY A 25 6.993 10.341 -4.449 1.00 0.00 O ATOM 0 H GLY A 25 3.606 8.356 -5.714 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.862 9.869 -6.663 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.318 10.474 -6.098 1.00 0.00 H new ATOM 316 N CYS A 26 4.928 10.356 -3.527 1.00 0.00 N ATOM 317 CA CYS A 26 5.362 10.951 -2.274 1.00 0.00 C ATOM 318 C CYS A 26 5.466 9.842 -1.226 1.00 0.00 C ATOM 319 O CYS A 26 4.966 9.988 -0.111 1.00 0.00 O ATOM 320 CB CYS A 26 4.424 12.074 -1.826 1.00 0.00 C ATOM 321 SG CYS A 26 4.283 13.471 -3.000 1.00 0.00 S ATOM 0 H CYS A 26 3.944 10.088 -3.554 1.00 0.00 H new ATOM 0 HA CYS A 26 6.339 11.415 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.431 11.655 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.772 12.458 -0.867 1.00 0.00 H new ATOM 325 N ASP A 27 6.117 8.758 -1.620 1.00 0.00 N ATOM 326 CA ASP A 27 6.061 7.528 -0.847 1.00 0.00 C ATOM 327 C ASP A 27 6.886 7.696 0.430 1.00 0.00 C ATOM 328 O ASP A 27 8.110 7.583 0.402 1.00 0.00 O ATOM 329 CB ASP A 27 6.644 6.355 -1.637 1.00 0.00 C ATOM 330 CG ASP A 27 7.998 6.629 -2.296 1.00 0.00 C ATOM 331 OD1 ASP A 27 8.941 5.833 -2.172 1.00 0.00 O ATOM 332 OD2 ASP A 27 8.065 7.727 -2.969 1.00 0.00 O ATOM 0 H ASP A 27 6.686 8.705 -2.465 1.00 0.00 H new ATOM 0 HA ASP A 27 5.016 7.322 -0.615 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.749 5.502 -0.967 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.932 6.068 -2.410 1.00 0.00 H new ATOM 337 N THR A 28 6.181 7.963 1.520 1.00 0.00 N ATOM 338 CA THR A 28 6.801 7.946 2.835 1.00 0.00 C ATOM 339 C THR A 28 5.857 7.315 3.860 1.00 0.00 C ATOM 340 O THR A 28 6.181 6.292 4.460 1.00 0.00 O ATOM 341 CB THR A 28 7.209 9.378 3.184 1.00 0.00 C ATOM 342 OG1 THR A 28 8.304 9.649 2.314 1.00 0.00 O ATOM 343 CG2 THR A 28 7.810 9.490 4.586 1.00 0.00 C ATOM 0 H THR A 28 5.187 8.192 1.520 1.00 0.00 H new ATOM 0 HA THR A 28 7.698 7.327 2.842 1.00 0.00 H new ATOM 0 HB THR A 28 6.340 10.032 3.109 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.630 10.560 2.472 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.082 10.527 4.783 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.078 9.161 5.323 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.699 8.862 4.652 1.00 0.00 H new ATOM 351 N ILE A 29 4.708 7.953 4.031 1.00 0.00 N ATOM 352 CA ILE A 29 3.747 7.511 5.026 1.00 0.00 C ATOM 353 C ILE A 29 3.108 6.200 4.565 1.00 0.00 C ATOM 354 O ILE A 29 2.774 5.345 5.386 1.00 0.00 O ATOM 355 CB ILE A 29 2.733 8.618 5.322 1.00 0.00 C ATOM 356 CG1 ILE A 29 2.083 8.415 6.692 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.694 8.723 4.204 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.018 8.872 7.815 1.00 0.00 C ATOM 0 H ILE A 29 4.421 8.773 3.496 1.00 0.00 H new ATOM 0 HA ILE A 29 4.247 7.307 5.973 1.00 0.00 H new ATOM 0 HB ILE A 29 3.266 9.568 5.357 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.149 8.974 6.742 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.833 7.363 6.828 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.985 9.517 4.439 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.194 8.950 3.263 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.161 7.777 4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.532 8.717 8.778 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.942 8.294 7.777 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.247 9.930 7.690 1.00 0.00 H new ATOM 368 N ILE A 30 2.956 6.081 3.254 1.00 0.00 N ATOM 369 CA ILE A 30 2.157 5.009 2.687 1.00 0.00 C ATOM 370 C ILE A 30 2.822 3.665 2.993 1.00 0.00 C ATOM 371 O ILE A 30 2.163 2.626 2.984 1.00 0.00 O ATOM 372 CB ILE A 30 1.917 5.250 1.196 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.689 4.478 0.706 1.00 0.00 C ATOM 374 CG2 ILE A 30 3.166 4.918 0.379 1.00 0.00 C ATOM 375 CD1 ILE A 30 0.382 4.808 -0.756 1.00 0.00 C ATOM 0 H ILE A 30 3.373 6.710 2.568 1.00 0.00 H new ATOM 0 HA ILE A 30 1.169 4.988 3.146 1.00 0.00 H new ATOM 0 HB ILE A 30 1.710 6.310 1.051 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.862 3.407 0.812 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.172 4.725 1.327 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.968 5.098 -0.678 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.993 5.548 0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.429 3.870 0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.495 4.247 -1.079 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.186 5.876 -0.855 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.236 4.537 -1.377 1.00 0.00 H new ATOM 385 N GLU A 31 4.118 3.729 3.257 1.00 0.00 N ATOM 386 CA GLU A 31 4.911 2.522 3.413 1.00 0.00 C ATOM 387 C GLU A 31 4.282 1.607 4.465 1.00 0.00 C ATOM 388 O GLU A 31 4.208 0.393 4.273 1.00 0.00 O ATOM 389 CB GLU A 31 6.359 2.860 3.776 1.00 0.00 C ATOM 390 CG GLU A 31 7.192 1.588 3.948 1.00 0.00 C ATOM 391 CD GLU A 31 8.670 1.925 4.158 1.00 0.00 C ATOM 392 OE1 GLU A 31 8.992 2.874 4.887 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.497 1.159 3.532 1.00 0.00 O ATOM 0 H GLU A 31 4.639 4.599 3.367 1.00 0.00 H new ATOM 0 HA GLU A 31 4.924 1.993 2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.797 3.483 2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.381 3.441 4.698 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.821 1.018 4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.081 0.955 3.068 1.00 0.00 H new ATOM 399 N GLU A 32 3.845 2.221 5.554 1.00 0.00 N ATOM 400 CA GLU A 32 3.334 1.468 6.686 1.00 0.00 C ATOM 401 C GLU A 32 1.899 1.011 6.415 1.00 0.00 C ATOM 402 O GLU A 32 1.448 0.009 6.968 1.00 0.00 O ATOM 403 CB GLU A 32 3.413 2.289 7.973 1.00 0.00 C ATOM 404 CG GLU A 32 2.292 3.329 8.031 1.00 0.00 C ATOM 405 CD GLU A 32 2.725 4.557 8.833 1.00 0.00 C ATOM 406 OE1 GLU A 32 2.453 4.637 10.040 1.00 0.00 O ATOM 407 OE2 GLU A 32 3.366 5.451 8.159 1.00 0.00 O ATOM 0 H GLU A 32 3.834 3.234 5.677 1.00 0.00 H new ATOM 0 HA GLU A 32 3.958 0.584 6.820 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.344 1.626 8.836 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.380 2.788 8.031 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.017 3.629 7.020 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.405 2.888 8.485 1.00 0.00 H new ATOM 413 N CYS A 33 1.222 1.767 5.563 1.00 0.00 N ATOM 414 CA CYS A 33 -0.174 1.493 5.265 1.00 0.00 C ATOM 415 C CYS A 33 -0.231 0.406 4.189 1.00 0.00 C ATOM 416 O CYS A 33 -1.185 -0.367 4.134 1.00 0.00 O ATOM 417 CB CYS A 33 -0.920 2.759 4.837 1.00 0.00 C ATOM 418 SG CYS A 33 -1.199 3.974 6.176 1.00 0.00 S ATOM 0 H CYS A 33 1.614 2.569 5.070 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.678 1.140 6.165 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.358 3.242 4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.885 2.472 4.419 1.00 0.00 H new ATOM 422 N LYS A 34 0.804 0.382 3.363 1.00 0.00 N ATOM 423 CA LYS A 34 0.756 -0.380 2.125 1.00 0.00 C ATOM 424 C LYS A 34 1.047 -1.852 2.427 1.00 0.00 C ATOM 425 O LYS A 34 0.132 -2.671 2.477 1.00 0.00 O ATOM 426 CB LYS A 34 1.695 0.232 1.083 1.00 0.00 C ATOM 427 CG LYS A 34 1.603 -0.521 -0.246 1.00 0.00 C ATOM 428 CD LYS A 34 2.593 0.044 -1.265 1.00 0.00 C ATOM 429 CE LYS A 34 2.152 1.425 -1.752 1.00 0.00 C ATOM 430 NZ LYS A 34 0.738 1.394 -2.189 1.00 0.00 N ATOM 0 H LYS A 34 1.681 0.877 3.526 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.241 -0.335 1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.440 1.281 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.721 0.204 1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.807 -1.579 -0.083 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.589 -0.449 -0.640 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.584 0.113 -0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.674 -0.636 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.276 2.156 -0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.787 1.746 -2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.697 1.326 -3.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.263 0.570 -1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.260 2.264 -1.880 1.00 0.00 H new ATOM 439 N THR A 35 2.326 -2.142 2.621 1.00 0.00 N ATOM 440 CA THR A 35 2.809 -3.507 2.510 1.00 0.00 C ATOM 441 C THR A 35 2.165 -4.390 3.581 1.00 0.00 C ATOM 442 O THR A 35 2.162 -5.613 3.464 1.00 0.00 O ATOM 443 CB THR A 35 4.336 -3.476 2.586 1.00 0.00 C ATOM 444 OG1 THR A 35 4.712 -2.489 1.630 1.00 0.00 O ATOM 445 CG2 THR A 35 4.975 -4.764 2.063 1.00 0.00 C ATOM 0 H THR A 35 3.042 -1.454 2.854 1.00 0.00 H new ATOM 0 HA THR A 35 2.526 -3.950 1.555 1.00 0.00 H new ATOM 0 HB THR A 35 4.644 -3.311 3.619 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.223 -2.640 0.794 1.00 0.00 H new ATOM 0 HG21 THR A 35 6.060 -4.689 2.140 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.627 -5.610 2.656 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.694 -4.912 1.020 1.00 0.00 H new ATOM 453 N SER A 36 1.632 -3.733 4.602 1.00 0.00 N ATOM 454 CA SER A 36 0.833 -4.421 5.601 1.00 0.00 C ATOM 455 C SER A 36 -0.228 -5.284 4.916 1.00 0.00 C ATOM 456 O SER A 36 -0.177 -6.511 4.988 1.00 0.00 O ATOM 457 CB SER A 36 0.174 -3.428 6.559 1.00 0.00 C ATOM 458 OG SER A 36 1.129 -2.761 7.379 1.00 0.00 O ATOM 0 H SER A 36 1.739 -2.731 4.758 1.00 0.00 H new ATOM 0 HA SER A 36 1.493 -5.063 6.185 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.389 -2.691 5.986 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.541 -3.955 7.191 1.00 0.00 H new ATOM 0 HG SER A 36 1.164 -1.813 7.135 1.00 0.00 H new ATOM 463 N MET A 37 -1.165 -4.609 4.268 1.00 0.00 N ATOM 464 CA MET A 37 -2.391 -5.258 3.835 1.00 0.00 C ATOM 465 C MET A 37 -2.377 -5.508 2.325 1.00 0.00 C ATOM 466 O MET A 37 -3.216 -6.242 1.806 1.00 0.00 O ATOM 467 CB MET A 37 -3.590 -4.379 4.196 1.00 0.00 C ATOM 468 CG MET A 37 -4.457 -5.046 5.265 1.00 0.00 C ATOM 469 SD MET A 37 -5.596 -3.858 5.956 1.00 0.00 S ATOM 470 CE MET A 37 -4.574 -3.159 7.242 1.00 0.00 C ATOM 0 H MET A 37 -1.100 -3.619 4.032 1.00 0.00 H new ATOM 0 HA MET A 37 -2.468 -6.220 4.342 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.241 -3.412 4.558 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.188 -4.189 3.304 1.00 0.00 H new ATOM 0 HG2 MET A 37 -5.008 -5.880 4.830 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.826 -5.457 6.052 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.136 -2.393 7.777 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.277 -3.944 7.938 1.00 0.00 H new ATOM 0 HE3 MET A 37 -3.685 -2.713 6.798 1.00 0.00 H new ATOM 478 N VAL A 38 -1.414 -4.883 1.664 1.00 0.00 N ATOM 479 CA VAL A 38 -1.376 -4.892 0.212 1.00 0.00 C ATOM 480 C VAL A 38 -0.521 -6.069 -0.264 1.00 0.00 C ATOM 481 O VAL A 38 -0.452 -6.347 -1.459 1.00 0.00 O ATOM 482 CB VAL A 38 -0.876 -3.543 -0.307 1.00 0.00 C ATOM 483 CG1 VAL A 38 -0.670 -3.580 -1.823 1.00 0.00 C ATOM 484 CG2 VAL A 38 -1.831 -2.415 0.089 1.00 0.00 C ATOM 0 H VAL A 38 -0.654 -4.367 2.107 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.378 -5.031 -0.195 1.00 0.00 H new ATOM 0 HB VAL A 38 0.090 -3.343 0.157 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.314 -2.608 -2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.066 -4.344 -2.072 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.615 -3.814 -2.313 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.452 -1.467 -0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.817 -2.608 -0.333 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.905 -2.366 1.175 1.00 0.00 H new ATOM 494 N GLU A 39 0.110 -6.728 0.698 1.00 0.00 N ATOM 495 CA GLU A 39 0.951 -7.872 0.393 1.00 0.00 C ATOM 496 C GLU A 39 0.165 -8.910 -0.410 1.00 0.00 C ATOM 497 O GLU A 39 0.697 -9.512 -1.342 1.00 0.00 O ATOM 498 CB GLU A 39 1.523 -8.488 1.672 1.00 0.00 C ATOM 499 CG GLU A 39 2.781 -9.306 1.371 1.00 0.00 C ATOM 500 CD GLU A 39 3.992 -8.394 1.161 1.00 0.00 C ATOM 501 OE1 GLU A 39 4.744 -8.134 2.112 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.139 -7.951 -0.042 1.00 0.00 O ATOM 0 H GLU A 39 0.055 -6.491 1.689 1.00 0.00 H new ATOM 0 HA GLU A 39 1.789 -7.530 -0.214 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.760 -7.699 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.773 -9.126 2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.977 -9.993 2.194 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.620 -9.913 0.480 1.00 0.00 H new ATOM 508 N ARG A 40 -1.089 -9.088 -0.020 1.00 0.00 N ATOM 509 CA ARG A 40 -1.965 -10.015 -0.716 1.00 0.00 C ATOM 510 C ARG A 40 -2.241 -9.519 -2.137 1.00 0.00 C ATOM 511 O ARG A 40 -2.389 -10.319 -3.060 1.00 0.00 O ATOM 512 CB ARG A 40 -3.293 -10.181 0.026 1.00 0.00 C ATOM 513 CG ARG A 40 -4.242 -11.099 -0.746 1.00 0.00 C ATOM 514 CD ARG A 40 -5.321 -10.289 -1.469 1.00 0.00 C ATOM 515 NE ARG A 40 -6.285 -9.743 -0.489 1.00 0.00 N ATOM 516 CZ ARG A 40 -7.397 -9.055 -0.824 1.00 0.00 C ATOM 517 NH1 ARG A 40 -7.692 -8.819 -2.119 1.00 0.00 N ATOM 518 NH2 ARG A 40 -8.192 -8.618 0.136 1.00 0.00 N ATOM 0 H ARG A 40 -1.519 -8.606 0.769 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.461 -10.981 -0.756 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.110 -10.593 1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.759 -9.206 0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.677 -11.686 -1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.710 -11.804 -0.059 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.862 -9.476 -2.031 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.840 -10.921 -2.189 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.098 -9.896 0.502 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.073 -9.161 -2.854 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.534 -8.298 -2.363 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.961 -8.802 1.112 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.036 -8.096 -0.099 1.00 0.00 H new ATOM 528 N CYS A 41 -2.303 -8.202 -2.268 1.00 0.00 N ATOM 529 CA CYS A 41 -2.749 -7.594 -3.510 1.00 0.00 C ATOM 530 C CYS A 41 -1.515 -7.152 -4.299 1.00 0.00 C ATOM 531 O CYS A 41 -1.617 -6.333 -5.212 1.00 0.00 O ATOM 532 CB CYS A 41 -3.711 -6.432 -3.257 1.00 0.00 C ATOM 533 SG CYS A 41 -4.602 -5.836 -4.740 1.00 0.00 S ATOM 0 H CYS A 41 -2.052 -7.539 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.310 -8.324 -4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.443 -6.741 -2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.150 -5.601 -2.829 1.00 0.00 H new ATOM 537 N GLN A 42 -0.378 -7.715 -3.920 1.00 0.00 N ATOM 538 CA GLN A 42 0.888 -7.316 -4.513 1.00 0.00 C ATOM 539 C GLN A 42 0.927 -7.702 -5.992 1.00 0.00 C ATOM 540 O GLN A 42 1.797 -7.248 -6.733 1.00 0.00 O ATOM 541 CB GLN A 42 2.067 -7.932 -3.754 1.00 0.00 C ATOM 542 CG GLN A 42 3.375 -7.223 -4.108 1.00 0.00 C ATOM 543 CD GLN A 42 4.379 -8.200 -4.725 1.00 0.00 C ATOM 544 OE1 GLN A 42 5.196 -8.803 -4.047 1.00 0.00 O ATOM 545 NE2 GLN A 42 4.273 -8.323 -6.045 1.00 0.00 N ATOM 0 H GLN A 42 -0.306 -8.444 -3.210 1.00 0.00 H new ATOM 0 HA GLN A 42 0.976 -6.232 -4.439 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.890 -7.862 -2.681 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.146 -8.992 -3.996 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.175 -6.411 -4.808 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.803 -6.773 -3.212 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.567 -7.789 -6.552 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.898 -8.951 -6.550 1.00 0.00 H new ATOM 552 N ASN A 43 -0.028 -8.536 -6.378 1.00 0.00 N ATOM 553 CA ASN A 43 -0.160 -8.928 -7.771 1.00 0.00 C ATOM 554 C ASN A 43 -0.323 -7.677 -8.636 1.00 0.00 C ATOM 555 O ASN A 43 0.093 -7.659 -9.793 1.00 0.00 O ATOM 556 CB ASN A 43 -1.394 -9.810 -7.980 1.00 0.00 C ATOM 557 CG ASN A 43 -1.310 -10.564 -9.308 1.00 0.00 C ATOM 558 OD1 ASN A 43 -0.245 -10.775 -9.866 1.00 0.00 O ATOM 559 ND2 ASN A 43 -2.488 -10.957 -9.783 1.00 0.00 N ATOM 0 H ASN A 43 -0.717 -8.951 -5.751 1.00 0.00 H new ATOM 0 HA ASN A 43 0.734 -9.485 -8.050 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.480 -10.521 -7.159 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.293 -9.194 -7.964 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.538 -11.468 -10.665 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.342 -10.748 -9.266 1.00 0.00 H new ATOM 564 N GLN A 44 -0.930 -6.660 -8.041 1.00 0.00 N ATOM 565 CA GLN A 44 -1.176 -5.416 -8.752 1.00 0.00 C ATOM 566 C GLN A 44 -0.190 -4.339 -8.295 1.00 0.00 C ATOM 567 O GLN A 44 0.539 -3.774 -9.109 1.00 0.00 O ATOM 568 CB GLN A 44 -2.621 -4.953 -8.560 1.00 0.00 C ATOM 569 CG GLN A 44 -3.546 -5.600 -9.592 1.00 0.00 C ATOM 570 CD GLN A 44 -5.009 -5.248 -9.315 1.00 0.00 C ATOM 571 OE1 GLN A 44 -5.810 -6.079 -8.918 1.00 0.00 O ATOM 572 NE2 GLN A 44 -5.312 -3.974 -9.547 1.00 0.00 N ATOM 0 H GLN A 44 -1.259 -6.672 -7.075 1.00 0.00 H new ATOM 0 HA GLN A 44 -1.023 -5.592 -9.817 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.958 -5.207 -7.555 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.674 -3.868 -8.649 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.271 -5.265 -10.592 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.419 -6.682 -9.572 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.593 -3.331 -9.879 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.263 -3.640 -9.393 1.00 0.00 H new ATOM 579 N GLU A 45 -0.200 -4.087 -6.993 1.00 0.00 N ATOM 580 CA GLU A 45 0.732 -3.138 -6.409 1.00 0.00 C ATOM 581 C GLU A 45 2.168 -3.494 -6.799 1.00 0.00 C ATOM 582 O GLU A 45 2.499 -4.667 -6.960 1.00 0.00 O ATOM 583 CB GLU A 45 0.575 -3.081 -4.888 1.00 0.00 C ATOM 584 CG GLU A 45 1.610 -2.143 -4.265 1.00 0.00 C ATOM 585 CD GLU A 45 1.455 -0.719 -4.803 1.00 0.00 C ATOM 586 OE1 GLU A 45 0.379 -0.120 -4.669 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.504 -0.236 -5.378 1.00 0.00 O ATOM 0 H GLU A 45 -0.838 -4.523 -6.328 1.00 0.00 H new ATOM 0 HA GLU A 45 0.505 -2.147 -6.803 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.429 -2.740 -4.635 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.687 -4.081 -4.470 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.497 -2.140 -3.181 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.614 -2.509 -4.480 1.00 0.00 H new ATOM 593 N PHE A 46 2.983 -2.459 -6.941 1.00 0.00 N ATOM 594 CA PHE A 46 4.370 -2.646 -7.330 1.00 0.00 C ATOM 595 C PHE A 46 5.303 -2.495 -6.127 1.00 0.00 C ATOM 596 O PHE A 46 6.129 -1.584 -6.087 1.00 0.00 O ATOM 597 CB PHE A 46 4.698 -1.557 -8.355 1.00 0.00 C ATOM 598 CG PHE A 46 4.065 -0.200 -8.044 1.00 0.00 C ATOM 599 CD1 PHE A 46 2.822 0.093 -8.513 1.00 0.00 C ATOM 600 CD2 PHE A 46 4.744 0.714 -7.300 1.00 0.00 C ATOM 601 CE1 PHE A 46 2.234 1.354 -8.225 1.00 0.00 C ATOM 602 CE2 PHE A 46 4.156 1.973 -7.012 1.00 0.00 C ATOM 603 CZ PHE A 46 2.913 2.267 -7.481 1.00 0.00 C ATOM 0 H PHE A 46 2.709 -1.488 -6.793 1.00 0.00 H new ATOM 0 HA PHE A 46 4.509 -3.646 -7.740 1.00 0.00 H new ATOM 0 HB2 PHE A 46 5.780 -1.438 -8.410 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.363 -1.886 -9.339 1.00 0.00 H new ATOM 0 HD1 PHE A 46 2.283 -0.632 -9.104 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.731 0.481 -6.928 1.00 0.00 H new ATOM 0 HE1 PHE A 46 1.247 1.587 -8.597 1.00 0.00 H new ATOM 0 HE2 PHE A 46 4.695 2.698 -6.420 1.00 0.00 H new ATOM 0 HZ PHE A 46 2.466 3.225 -7.262 1.00 0.00 H new ATOM 612 N GLU A 47 5.140 -3.402 -5.176 1.00 0.00 N ATOM 613 CA GLU A 47 5.934 -3.362 -3.958 1.00 0.00 C ATOM 614 C GLU A 47 7.426 -3.389 -4.297 1.00 0.00 C ATOM 615 O GLU A 47 8.209 -2.632 -3.727 1.00 0.00 O ATOM 616 CB GLU A 47 5.562 -4.514 -3.023 1.00 0.00 C ATOM 617 CG GLU A 47 6.303 -4.397 -1.689 1.00 0.00 C ATOM 618 CD GLU A 47 5.882 -3.132 -0.937 1.00 0.00 C ATOM 619 OE1 GLU A 47 6.744 -2.351 -0.508 1.00 0.00 O ATOM 620 OE2 GLU A 47 4.609 -2.973 -0.807 1.00 0.00 O ATOM 0 H GLU A 47 4.470 -4.170 -5.223 1.00 0.00 H new ATOM 0 HA GLU A 47 5.717 -2.430 -3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.486 -4.512 -2.847 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.806 -5.465 -3.497 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.097 -5.274 -1.076 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.378 -4.378 -1.867 1.00 0.00 H new