USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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 11 GLN : amide:sc= -3.22 K(o=-8.8,f=-17!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -115:sc= -5.54! (180deg=-2.51!) USER MOD Single : A 1 VAL N :NH3+ 178:sc= -1.03 (180deg=-1.07) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -147:sc= -0.848 USER MOD Single : A 7 THR OG1 : rot -40:sc= 0.829 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0709 USER MOD Single : A 12 ASN : amide:sc= -5.24! C(o=-5.2!,f=-15!) USER MOD Single : A 19 SER OG : rot 58:sc= 0.834! USER MOD Single : A 20 ASN : amide:sc= -2.45! K(o=-2.5!,f=-0.25) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 26 ASN : amide:sc= -10.2! C(o=-10!,f=-7.4!) USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= -3.41! (180deg=-3.5!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -2.74! C(o=-2.7!,f=-15!) USER MOD Single : A 38 GLN : amide:sc= -0.169 K(o=-0.17,f=-0.98) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.544 USER MOD Single : A 45 THR OG1 : rot 53:sc= 0.00568 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.161 2.967 -6.917 1.00 0.00 N ATOM 2 CA VAL A 1 -11.958 3.763 -5.943 1.00 0.00 C ATOM 3 C VAL A 1 -11.029 4.349 -4.877 1.00 0.00 C ATOM 4 O VAL A 1 -9.827 4.185 -4.938 1.00 0.00 O ATOM 5 CB VAL A 1 -13.009 2.881 -5.259 1.00 0.00 C ATOM 6 CG1 VAL A 1 -14.408 3.374 -5.638 1.00 0.00 C ATOM 7 CG2 VAL A 1 -12.841 1.433 -5.729 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.797 2.542 -7.621 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.479 3.588 -7.397 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.649 2.214 -6.414 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.462 4.565 -6.482 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.881 2.933 -4.178 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -15.158 2.749 -5.153 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -14.531 4.407 -5.312 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.533 3.318 -6.719 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.587 0.804 -5.244 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -12.972 1.384 -6.810 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -11.844 1.079 -5.468 1.00 0.00 H new ATOM 19 N VAL A 2 -11.608 5.019 -3.918 1.00 0.00 N ATOM 20 CA VAL A 2 -10.783 5.621 -2.845 1.00 0.00 C ATOM 21 C VAL A 2 -10.662 4.654 -1.663 1.00 0.00 C ATOM 22 O VAL A 2 -11.438 3.728 -1.535 1.00 0.00 O ATOM 23 CB VAL A 2 -11.469 6.903 -2.379 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.425 7.864 -1.803 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.160 7.566 -3.573 1.00 0.00 C ATOM 0 H VAL A 2 -12.613 5.172 -3.835 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.784 5.834 -3.225 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.205 6.664 -1.611 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.916 8.779 -1.471 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.925 7.393 -0.957 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.690 8.105 -2.571 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.652 8.482 -3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.419 7.804 -4.336 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.902 6.884 -3.988 1.00 0.00 H new ATOM 35 N TYR A 3 -9.689 4.886 -0.827 1.00 0.00 N ATOM 36 CA TYR A 3 -9.504 4.011 0.338 1.00 0.00 C ATOM 37 C TYR A 3 -9.006 4.822 1.524 1.00 0.00 C ATOM 38 O TYR A 3 -9.696 5.678 2.042 1.00 0.00 O ATOM 39 CB TYR A 3 -8.505 2.891 -0.031 1.00 0.00 C ATOM 40 CG TYR A 3 -9.254 1.794 -0.802 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.904 0.782 -0.122 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.317 1.817 -2.179 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.615 -0.179 -0.809 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.027 0.854 -2.866 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.682 -0.152 -2.186 1.00 0.00 C ATOM 46 OH TYR A 3 -11.397 -1.113 -2.871 1.00 0.00 O ATOM 0 H TYR A 3 -9.017 5.649 -0.910 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.454 3.558 0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.695 3.293 -0.639 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.052 2.477 0.870 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.855 0.743 0.956 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.806 2.596 -2.725 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.124 -0.960 -0.264 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.070 0.888 -3.945 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.338 -0.940 -3.834 1.00 0.00 H new ATOM 56 N THR A 4 -7.839 4.537 1.903 1.00 0.00 N ATOM 57 CA THR A 4 -7.231 5.231 3.073 1.00 0.00 C ATOM 58 C THR A 4 -5.714 5.213 2.955 1.00 0.00 C ATOM 59 O THR A 4 -5.162 4.441 2.199 1.00 0.00 O ATOM 60 CB THR A 4 -7.639 4.495 4.344 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.709 3.133 3.962 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.057 4.856 4.763 1.00 0.00 C ATOM 0 H THR A 4 -7.242 3.839 1.460 1.00 0.00 H new ATOM 0 HA THR A 4 -7.577 6.264 3.104 1.00 0.00 H new ATOM 0 HB THR A 4 -6.944 4.730 5.150 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.413 2.685 4.476 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.317 4.314 5.672 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.120 5.928 4.949 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.752 4.584 3.968 1.00 0.00 H new ATOM 70 N ASP A 5 -5.063 6.042 3.721 1.00 0.00 N ATOM 71 CA ASP A 5 -3.599 6.102 3.625 1.00 0.00 C ATOM 72 C ASP A 5 -2.946 5.002 4.423 1.00 0.00 C ATOM 73 O ASP A 5 -3.273 4.766 5.570 1.00 0.00 O ATOM 74 CB ASP A 5 -3.132 7.406 4.175 1.00 0.00 C ATOM 75 CG ASP A 5 -4.298 8.398 4.209 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.120 8.235 5.095 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.298 9.262 3.348 1.00 0.00 O ATOM 0 H ASP A 5 -5.487 6.672 4.402 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.326 5.988 2.576 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.732 7.266 5.179 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.323 7.802 3.561 1.00 0.00 H new ATOM 82 N CYS A 6 -2.040 4.357 3.790 1.00 0.00 N ATOM 83 CA CYS A 6 -1.274 3.306 4.469 1.00 0.00 C ATOM 84 C CYS A 6 -0.694 3.824 5.763 1.00 0.00 C ATOM 85 O CYS A 6 -0.400 4.994 5.905 1.00 0.00 O ATOM 86 CB CYS A 6 -0.093 2.909 3.600 1.00 0.00 C ATOM 87 SG CYS A 6 -0.210 3.116 1.815 1.00 0.00 S ATOM 0 H CYS A 6 -1.790 4.513 2.813 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.946 2.468 4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.772 3.478 3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.120 1.858 3.796 1.00 0.00 H new ATOM 92 N THR A 7 -0.546 2.941 6.672 1.00 0.00 N ATOM 93 CA THR A 7 0.134 3.295 7.933 1.00 0.00 C ATOM 94 C THR A 7 0.902 2.087 8.395 1.00 0.00 C ATOM 95 O THR A 7 1.357 2.008 9.516 1.00 0.00 O ATOM 96 CB THR A 7 -0.894 3.711 8.986 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.125 4.186 10.082 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.653 2.502 9.532 1.00 0.00 C ATOM 0 H THR A 7 -0.867 1.975 6.606 1.00 0.00 H new ATOM 0 HA THR A 7 0.812 4.135 7.779 1.00 0.00 H new ATOM 0 HB THR A 7 -1.596 4.425 8.555 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.658 3.610 10.206 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.376 2.833 10.278 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.176 2.002 8.717 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.949 1.808 9.991 1.00 0.00 H new ATOM 106 N GLU A 8 1.051 1.185 7.477 1.00 0.00 N ATOM 107 CA GLU A 8 1.748 -0.099 7.784 1.00 0.00 C ATOM 108 C GLU A 8 2.184 -0.797 6.484 1.00 0.00 C ATOM 109 O GLU A 8 1.354 -1.228 5.708 1.00 0.00 O ATOM 110 CB GLU A 8 0.769 -1.022 8.533 1.00 0.00 C ATOM 111 CG GLU A 8 1.084 -1.016 10.034 1.00 0.00 C ATOM 112 CD GLU A 8 0.193 -2.038 10.740 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.547 -3.203 10.673 1.00 0.00 O ATOM 114 OE2 GLU A 8 -0.795 -1.596 11.306 1.00 0.00 O ATOM 0 H GLU A 8 0.719 1.276 6.517 1.00 0.00 H new ATOM 0 HA GLU A 8 2.629 0.109 8.391 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.256 -0.690 8.367 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.842 -2.037 8.142 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.134 -1.257 10.198 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.916 -0.022 10.449 1.00 0.00 H new ATOM 121 N SER A 9 3.473 -0.897 6.276 1.00 0.00 N ATOM 122 CA SER A 9 3.973 -1.578 5.087 1.00 0.00 C ATOM 123 C SER A 9 3.255 -2.905 4.891 1.00 0.00 C ATOM 124 O SER A 9 2.742 -3.485 5.827 1.00 0.00 O ATOM 125 CB SER A 9 5.450 -1.831 5.320 1.00 0.00 C ATOM 126 OG SER A 9 5.804 -0.899 6.333 1.00 0.00 O ATOM 0 H SER A 9 4.192 -0.526 6.897 1.00 0.00 H new ATOM 0 HA SER A 9 3.804 -0.972 4.197 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.633 -2.857 5.640 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.030 -1.672 4.411 1.00 0.00 H new ATOM 0 HG SER A 9 6.755 -0.996 6.549 1.00 0.00 H new ATOM 132 N GLY A 10 3.229 -3.354 3.677 1.00 0.00 N ATOM 133 CA GLY A 10 2.556 -4.655 3.390 1.00 0.00 C ATOM 134 C GLY A 10 1.031 -4.490 3.318 1.00 0.00 C ATOM 135 O GLY A 10 0.307 -5.466 3.289 1.00 0.00 O ATOM 0 H GLY A 10 3.640 -2.885 2.870 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.925 -5.058 2.447 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.810 -5.377 4.166 1.00 0.00 H new ATOM 139 N GLN A 11 0.569 -3.265 3.290 1.00 0.00 N ATOM 140 CA GLN A 11 -0.910 -3.051 3.188 1.00 0.00 C ATOM 141 C GLN A 11 -1.335 -3.239 1.736 1.00 0.00 C ATOM 142 O GLN A 11 -0.550 -3.725 0.943 1.00 0.00 O ATOM 143 CB GLN A 11 -1.249 -1.639 3.675 1.00 0.00 C ATOM 144 CG GLN A 11 -1.685 -1.714 5.145 1.00 0.00 C ATOM 145 CD GLN A 11 -1.480 -0.354 5.815 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.614 0.409 5.446 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.252 -0.018 6.809 1.00 0.00 N ATOM 0 H GLN A 11 1.137 -2.419 3.332 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.444 -3.770 3.809 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.383 -0.986 3.571 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.046 -1.211 3.066 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.733 -2.007 5.209 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.108 -2.478 5.667 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.983 -0.655 7.125 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.125 0.882 7.271 1.00 0.00 H new ATOM 156 N ASN A 12 -2.558 -2.867 1.400 1.00 0.00 N ATOM 157 CA ASN A 12 -2.999 -3.104 -0.011 1.00 0.00 C ATOM 158 C ASN A 12 -3.634 -1.899 -0.694 1.00 0.00 C ATOM 159 O ASN A 12 -2.942 -1.117 -1.310 1.00 0.00 O ATOM 160 CB ASN A 12 -3.969 -4.292 -0.044 1.00 0.00 C ATOM 161 CG ASN A 12 -4.171 -4.745 -1.494 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.506 -3.963 -2.358 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.985 -5.999 -1.803 1.00 0.00 N ATOM 0 H ASN A 12 -3.241 -2.428 2.018 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.093 -3.314 -0.579 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.575 -5.114 0.554 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.925 -4.007 0.396 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.121 -6.313 -2.764 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.703 -6.665 -1.084 1.00 0.00 H new ATOM 170 N LEU A 13 -4.921 -1.774 -0.600 1.00 0.00 N ATOM 171 CA LEU A 13 -5.585 -0.716 -1.337 1.00 0.00 C ATOM 172 C LEU A 13 -5.337 0.627 -0.691 1.00 0.00 C ATOM 173 O LEU A 13 -6.217 1.466 -0.655 1.00 0.00 O ATOM 174 CB LEU A 13 -7.106 -0.967 -1.357 1.00 0.00 C ATOM 175 CG LEU A 13 -7.405 -2.345 -1.961 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.590 -2.995 -1.235 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.761 -2.177 -3.438 1.00 0.00 C ATOM 0 H LEU A 13 -5.530 -2.369 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.184 -0.712 -2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.505 -0.911 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.603 -0.191 -1.939 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.525 -2.980 -1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.793 -3.973 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.349 -3.113 -0.179 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.471 -2.362 -1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.975 -3.153 -3.874 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.639 -1.538 -3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.923 -1.720 -3.965 1.00 0.00 H new ATOM 189 N CYS A 14 -4.153 0.817 -0.193 1.00 0.00 N ATOM 190 CA CYS A 14 -3.861 2.132 0.447 1.00 0.00 C ATOM 191 C CYS A 14 -3.180 3.031 -0.535 1.00 0.00 C ATOM 192 O CYS A 14 -2.908 2.645 -1.630 1.00 0.00 O ATOM 193 CB CYS A 14 -2.925 1.968 1.614 1.00 0.00 C ATOM 194 SG CYS A 14 -1.237 1.495 1.239 1.00 0.00 S ATOM 0 H CYS A 14 -3.389 0.141 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.810 2.551 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.900 2.909 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.346 1.219 2.284 1.00 0.00 H new ATOM 199 N LEU A 15 -2.859 4.191 -0.080 1.00 0.00 N ATOM 200 CA LEU A 15 -2.232 5.191 -0.961 1.00 0.00 C ATOM 201 C LEU A 15 -0.760 5.070 -0.840 1.00 0.00 C ATOM 202 O LEU A 15 -0.097 5.823 -0.154 1.00 0.00 O ATOM 203 CB LEU A 15 -2.676 6.570 -0.547 1.00 0.00 C ATOM 204 CG LEU A 15 -4.156 6.514 -0.247 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.664 7.921 -0.013 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.887 5.896 -1.431 1.00 0.00 C ATOM 0 H LEU A 15 -3.006 4.496 0.882 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.528 5.023 -1.997 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.122 6.901 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.475 7.289 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.333 5.908 0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.732 7.891 0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.134 8.363 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.492 8.523 -0.905 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.955 5.854 -1.218 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.718 6.503 -2.320 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.512 4.887 -1.604 1.00 0.00 H new ATOM 218 N CYS A 16 -0.292 4.124 -1.516 1.00 0.00 N ATOM 219 CA CYS A 16 1.165 3.827 -1.446 1.00 0.00 C ATOM 220 C CYS A 16 1.972 4.968 -2.064 1.00 0.00 C ATOM 221 O CYS A 16 2.417 5.858 -1.365 1.00 0.00 O ATOM 222 CB CYS A 16 1.452 2.527 -2.179 1.00 0.00 C ATOM 223 SG CYS A 16 3.130 1.863 -2.062 1.00 0.00 S ATOM 0 H CYS A 16 -0.835 3.518 -2.131 1.00 0.00 H new ATOM 0 HA CYS A 16 1.458 3.725 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.763 1.770 -1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.221 2.676 -3.234 1.00 0.00 H new ATOM 228 N GLU A 17 2.147 4.932 -3.353 1.00 0.00 N ATOM 229 CA GLU A 17 2.926 6.023 -3.999 1.00 0.00 C ATOM 230 C GLU A 17 2.037 7.257 -4.206 1.00 0.00 C ATOM 231 O GLU A 17 1.029 7.192 -4.881 1.00 0.00 O ATOM 232 CB GLU A 17 3.446 5.531 -5.357 1.00 0.00 C ATOM 233 CG GLU A 17 4.490 4.428 -5.133 1.00 0.00 C ATOM 234 CD GLU A 17 5.889 5.049 -5.128 1.00 0.00 C ATOM 235 OE1 GLU A 17 6.084 5.936 -4.314 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.681 4.603 -5.942 1.00 0.00 O ATOM 0 H GLU A 17 1.792 4.209 -3.979 1.00 0.00 H new ATOM 0 HA GLU A 17 3.763 6.297 -3.357 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.621 5.150 -5.958 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.888 6.359 -5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.302 3.920 -4.187 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.416 3.676 -5.919 1.00 0.00 H new ATOM 243 N GLY A 18 2.430 8.356 -3.615 1.00 0.00 N ATOM 244 CA GLY A 18 1.615 9.599 -3.759 1.00 0.00 C ATOM 245 C GLY A 18 0.222 9.402 -3.150 1.00 0.00 C ATOM 246 O GLY A 18 0.093 9.099 -1.980 1.00 0.00 O ATOM 0 H GLY A 18 3.271 8.447 -3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.119 10.430 -3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.524 9.861 -4.813 1.00 0.00 H new ATOM 250 N SER A 19 -0.785 9.587 -3.965 1.00 0.00 N ATOM 251 CA SER A 19 -2.178 9.417 -3.487 1.00 0.00 C ATOM 252 C SER A 19 -2.806 8.257 -4.204 1.00 0.00 C ATOM 253 O SER A 19 -3.964 7.929 -4.032 1.00 0.00 O ATOM 254 CB SER A 19 -2.940 10.669 -3.809 1.00 0.00 C ATOM 255 OG SER A 19 -4.031 10.227 -4.605 1.00 0.00 O ATOM 0 H SER A 19 -0.695 9.850 -4.946 1.00 0.00 H new ATOM 0 HA SER A 19 -2.192 9.230 -2.413 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.286 11.167 -2.903 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.319 11.384 -4.349 1.00 0.00 H new ATOM 0 HG SER A 19 -4.553 9.565 -4.106 1.00 0.00 H new ATOM 261 N ASN A 20 -2.001 7.678 -4.981 1.00 0.00 N ATOM 262 CA ASN A 20 -2.435 6.527 -5.823 1.00 0.00 C ATOM 263 C ASN A 20 -2.498 5.232 -5.013 1.00 0.00 C ATOM 264 O ASN A 20 -1.661 4.976 -4.144 1.00 0.00 O ATOM 265 CB ASN A 20 -1.422 6.349 -6.954 1.00 0.00 C ATOM 266 CG ASN A 20 -1.586 7.483 -7.965 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.638 7.263 -9.158 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.670 8.709 -7.529 1.00 0.00 N ATOM 0 H ASN A 20 -1.022 7.941 -5.092 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.432 6.736 -6.211 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.409 6.348 -6.553 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.572 5.386 -7.443 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.779 9.479 -8.189 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.627 8.898 -6.528 1.00 0.00 H new ATOM 275 N VAL A 21 -3.485 4.424 -5.309 1.00 0.00 N ATOM 276 CA VAL A 21 -3.587 3.158 -4.586 1.00 0.00 C ATOM 277 C VAL A 21 -2.732 2.095 -5.246 1.00 0.00 C ATOM 278 O VAL A 21 -2.476 2.131 -6.433 1.00 0.00 O ATOM 279 CB VAL A 21 -5.030 2.654 -4.533 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.039 1.190 -4.083 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.816 3.438 -3.508 1.00 0.00 C ATOM 0 H VAL A 21 -4.205 4.597 -6.011 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.236 3.345 -3.571 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.471 2.767 -5.523 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.066 0.828 -4.044 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.468 0.588 -4.791 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.589 1.111 -3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.842 3.071 -3.478 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.358 3.315 -2.527 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.816 4.494 -3.779 1.00 0.00 H new ATOM 291 N CYS A 22 -2.320 1.173 -4.454 1.00 0.00 N ATOM 292 CA CYS A 22 -1.546 0.025 -4.977 1.00 0.00 C ATOM 293 C CYS A 22 -2.058 -1.187 -4.243 1.00 0.00 C ATOM 294 O CYS A 22 -3.104 -1.110 -3.632 1.00 0.00 O ATOM 295 CB CYS A 22 -0.061 0.247 -4.672 1.00 0.00 C ATOM 296 SG CYS A 22 0.932 1.110 -5.916 1.00 0.00 S ATOM 0 H CYS A 22 -2.485 1.158 -3.448 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.656 -0.095 -6.055 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.010 0.806 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.395 -0.727 -4.496 1.00 0.00 H new ATOM 301 N GLY A 23 -1.377 -2.286 -4.323 1.00 0.00 N ATOM 302 CA GLY A 23 -1.822 -3.424 -3.482 1.00 0.00 C ATOM 303 C GLY A 23 -2.680 -4.441 -4.216 1.00 0.00 C ATOM 304 O GLY A 23 -2.474 -5.626 -4.082 1.00 0.00 O ATOM 0 H GLY A 23 -0.559 -2.447 -4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.944 -3.929 -3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.384 -3.036 -2.633 1.00 0.00 H new ATOM 308 N GLN A 24 -3.645 -3.984 -4.943 1.00 0.00 N ATOM 309 CA GLN A 24 -4.539 -4.953 -5.602 1.00 0.00 C ATOM 310 C GLN A 24 -3.767 -5.836 -6.544 1.00 0.00 C ATOM 311 O GLN A 24 -3.410 -5.445 -7.635 1.00 0.00 O ATOM 312 CB GLN A 24 -5.658 -4.204 -6.328 1.00 0.00 C ATOM 313 CG GLN A 24 -6.264 -5.101 -7.414 1.00 0.00 C ATOM 314 CD GLN A 24 -7.621 -4.535 -7.832 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.865 -3.348 -7.743 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.532 -5.346 -8.295 1.00 0.00 N ATOM 0 H GLN A 24 -3.852 -2.999 -5.108 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.987 -5.599 -4.847 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.429 -3.906 -5.618 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.266 -3.290 -6.775 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.597 -5.152 -8.275 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.380 -6.118 -7.040 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.335 -6.344 -8.373 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.442 -4.982 -8.579 1.00 0.00 H new ATOM 325 N GLY A 25 -3.533 -7.036 -6.093 1.00 0.00 N ATOM 326 CA GLY A 25 -2.709 -7.956 -6.889 1.00 0.00 C ATOM 327 C GLY A 25 -1.274 -7.641 -6.550 1.00 0.00 C ATOM 328 O GLY A 25 -0.363 -8.375 -6.882 1.00 0.00 O ATOM 0 H GLY A 25 -3.880 -7.409 -5.209 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.946 -8.993 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.895 -7.822 -7.955 1.00 0.00 H new ATOM 332 N ASN A 26 -1.119 -6.521 -5.881 1.00 0.00 N ATOM 333 CA ASN A 26 0.230 -6.089 -5.456 1.00 0.00 C ATOM 334 C ASN A 26 0.318 -5.976 -3.930 1.00 0.00 C ATOM 335 O ASN A 26 -0.505 -6.498 -3.208 1.00 0.00 O ATOM 336 CB ASN A 26 0.511 -4.715 -6.085 1.00 0.00 C ATOM 337 CG ASN A 26 -0.674 -4.286 -6.944 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.133 -5.024 -7.789 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.187 -3.097 -6.780 1.00 0.00 N ATOM 0 H ASN A 26 -1.878 -5.893 -5.616 1.00 0.00 H new ATOM 0 HA ASN A 26 0.963 -6.826 -5.782 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.691 -3.977 -5.303 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.414 -4.761 -6.693 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.969 -2.794 -7.361 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.806 -2.471 -6.071 1.00 0.00 H new ATOM 346 N LYS A 27 1.339 -5.313 -3.484 1.00 0.00 N ATOM 347 CA LYS A 27 1.502 -5.067 -2.027 1.00 0.00 C ATOM 348 C LYS A 27 2.448 -3.892 -1.856 1.00 0.00 C ATOM 349 O LYS A 27 3.463 -3.812 -2.528 1.00 0.00 O ATOM 350 CB LYS A 27 2.055 -6.337 -1.328 1.00 0.00 C ATOM 351 CG LYS A 27 3.509 -6.129 -0.865 1.00 0.00 C ATOM 352 CD LYS A 27 4.046 -7.443 -0.300 1.00 0.00 C ATOM 353 CE LYS A 27 5.431 -7.196 0.306 1.00 0.00 C ATOM 354 NZ LYS A 27 5.406 -7.449 1.772 1.00 0.00 N ATOM 0 H LYS A 27 2.078 -4.925 -4.071 1.00 0.00 H new ATOM 0 HA LYS A 27 0.542 -4.835 -1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.429 -6.585 -0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.006 -7.183 -2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.126 -5.799 -1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.554 -5.347 -0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.367 -7.832 0.459 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.108 -8.194 -1.088 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.165 -7.847 -0.170 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.742 -6.169 0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.338 -7.229 2.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.684 -6.847 2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.179 -8.449 1.948 1.00 0.00 H new ATOM 368 N CYS A 28 2.101 -2.986 -0.995 1.00 0.00 N ATOM 369 CA CYS A 28 3.008 -1.841 -0.784 1.00 0.00 C ATOM 370 C CYS A 28 3.902 -2.096 0.363 1.00 0.00 C ATOM 371 O CYS A 28 3.648 -2.926 1.207 1.00 0.00 O ATOM 372 CB CYS A 28 2.236 -0.576 -0.496 1.00 0.00 C ATOM 373 SG CYS A 28 3.187 0.949 -0.260 1.00 0.00 S ATOM 0 H CYS A 28 1.246 -2.989 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 28 3.586 -1.718 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.538 -0.413 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.640 -0.743 0.401 1.00 0.00 H new ATOM 378 N ILE A 29 4.937 -1.382 0.346 1.00 0.00 N ATOM 379 CA ILE A 29 5.931 -1.478 1.462 1.00 0.00 C ATOM 380 C ILE A 29 6.418 -0.077 1.883 1.00 0.00 C ATOM 381 O ILE A 29 7.133 0.578 1.151 1.00 0.00 O ATOM 382 CB ILE A 29 7.119 -2.312 0.993 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.680 -3.765 0.705 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.216 -2.313 2.055 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.269 -4.497 2.005 1.00 0.00 C ATOM 0 H ILE A 29 5.172 -0.715 -0.389 1.00 0.00 H new ATOM 0 HA ILE A 29 5.455 -1.948 2.323 1.00 0.00 H new ATOM 0 HB ILE A 29 7.506 -1.869 0.075 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.843 -3.763 0.007 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.495 -4.305 0.224 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.058 -2.912 1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.548 -1.291 2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.826 -2.737 2.980 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.965 -5.517 1.768 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.115 -4.521 2.692 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.437 -3.970 2.472 1.00 0.00 H new ATOM 397 N LEU A 30 6.017 0.351 3.064 1.00 0.00 N ATOM 398 CA LEU A 30 6.439 1.704 3.550 1.00 0.00 C ATOM 399 C LEU A 30 7.893 1.684 3.996 1.00 0.00 C ATOM 400 O LEU A 30 8.237 1.048 4.973 1.00 0.00 O ATOM 401 CB LEU A 30 5.545 2.081 4.721 1.00 0.00 C ATOM 402 CG LEU A 30 4.097 2.116 4.213 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.134 2.206 5.395 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.891 3.310 3.286 1.00 0.00 C ATOM 0 H LEU A 30 5.422 -0.175 3.704 1.00 0.00 H new ATOM 0 HA LEU A 30 6.345 2.432 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.649 1.357 5.529 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.832 3.052 5.124 1.00 0.00 H new ATOM 0 HG LEU A 30 3.898 1.200 3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.108 2.230 5.027 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.268 1.338 6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.338 3.114 5.962 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.860 3.323 2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.100 4.232 3.828 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.565 3.229 2.434 1.00 0.00 H new ATOM 416 N GLY A 31 8.724 2.377 3.265 1.00 0.00 N ATOM 417 CA GLY A 31 10.163 2.409 3.643 1.00 0.00 C ATOM 418 C GLY A 31 10.300 2.649 5.144 1.00 0.00 C ATOM 419 O GLY A 31 11.083 2.003 5.813 1.00 0.00 O ATOM 0 H GLY A 31 8.473 2.914 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.640 1.468 3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.676 3.197 3.091 1.00 0.00 H new ATOM 423 N SER A 32 9.534 3.577 5.638 1.00 0.00 N ATOM 424 CA SER A 32 9.582 3.873 7.082 1.00 0.00 C ATOM 425 C SER A 32 8.522 4.912 7.438 1.00 0.00 C ATOM 426 O SER A 32 8.683 6.091 7.191 1.00 0.00 O ATOM 427 CB SER A 32 10.964 4.409 7.443 1.00 0.00 C ATOM 428 OG SER A 32 10.792 4.953 8.744 1.00 0.00 O ATOM 0 H SER A 32 8.877 4.141 5.098 1.00 0.00 H new ATOM 0 HA SER A 32 9.385 2.959 7.642 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.713 3.617 7.437 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.296 5.167 6.734 1.00 0.00 H new ATOM 0 HG SER A 32 11.643 5.323 9.059 1.00 0.00 H new ATOM 434 N ASP A 33 7.447 4.436 7.970 1.00 0.00 N ATOM 435 CA ASP A 33 6.368 5.357 8.428 1.00 0.00 C ATOM 436 C ASP A 33 5.909 6.293 7.306 1.00 0.00 C ATOM 437 O ASP A 33 5.854 7.494 7.484 1.00 0.00 O ATOM 438 CB ASP A 33 6.905 6.196 9.589 1.00 0.00 C ATOM 439 CG ASP A 33 7.797 5.323 10.475 1.00 0.00 C ATOM 440 OD1 ASP A 33 7.549 4.128 10.485 1.00 0.00 O ATOM 441 OD2 ASP A 33 8.676 5.900 11.094 1.00 0.00 O ATOM 0 H ASP A 33 7.259 3.444 8.112 1.00 0.00 H new ATOM 0 HA ASP A 33 5.512 4.758 8.738 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.472 7.045 9.207 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.078 6.601 10.173 1.00 0.00 H new ATOM 446 N GLY A 34 5.588 5.730 6.176 1.00 0.00 N ATOM 447 CA GLY A 34 5.087 6.580 5.058 1.00 0.00 C ATOM 448 C GLY A 34 6.237 7.112 4.196 1.00 0.00 C ATOM 449 O GLY A 34 6.037 7.981 3.372 1.00 0.00 O ATOM 0 H GLY A 34 5.649 4.731 5.978 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.404 6.000 4.437 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.518 7.417 5.463 1.00 0.00 H new ATOM 453 N GLU A 35 7.417 6.588 4.395 1.00 0.00 N ATOM 454 CA GLU A 35 8.560 7.077 3.605 1.00 0.00 C ATOM 455 C GLU A 35 8.565 6.493 2.198 1.00 0.00 C ATOM 456 O GLU A 35 7.762 6.850 1.358 1.00 0.00 O ATOM 457 CB GLU A 35 9.857 6.731 4.355 1.00 0.00 C ATOM 458 CG GLU A 35 10.140 7.830 5.383 1.00 0.00 C ATOM 459 CD GLU A 35 10.613 9.093 4.658 1.00 0.00 C ATOM 460 OE1 GLU A 35 11.775 9.099 4.283 1.00 0.00 O ATOM 461 OE2 GLU A 35 9.786 9.979 4.517 1.00 0.00 O ATOM 0 H GLU A 35 7.628 5.850 5.066 1.00 0.00 H new ATOM 0 HA GLU A 35 8.479 8.158 3.490 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.760 5.766 4.852 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.687 6.647 3.654 1.00 0.00 H new ATOM 0 HG2 GLU A 35 9.241 8.044 5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.900 7.496 6.089 1.00 0.00 H new ATOM 468 N LYS A 36 9.458 5.623 1.990 1.00 0.00 N ATOM 469 CA LYS A 36 9.641 5.038 0.642 1.00 0.00 C ATOM 470 C LYS A 36 8.622 3.943 0.345 1.00 0.00 C ATOM 471 O LYS A 36 8.937 2.782 0.174 1.00 0.00 O ATOM 472 CB LYS A 36 11.072 4.527 0.504 1.00 0.00 C ATOM 473 CG LYS A 36 11.802 5.477 -0.421 1.00 0.00 C ATOM 474 CD LYS A 36 13.274 5.070 -0.510 1.00 0.00 C ATOM 475 CE LYS A 36 14.040 6.122 -1.317 1.00 0.00 C ATOM 476 NZ LYS A 36 14.960 5.466 -2.289 1.00 0.00 N ATOM 0 H LYS A 36 10.097 5.269 2.702 1.00 0.00 H new ATOM 0 HA LYS A 36 9.468 5.818 -0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.561 4.487 1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.081 3.515 0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.348 5.458 -1.412 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.718 6.499 -0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.700 4.980 0.489 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.365 4.093 -0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 36 13.337 6.764 -1.849 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.610 6.762 -0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.472 6.193 -2.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 15.642 4.872 -1.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.409 4.874 -2.943 1.00 0.00 H new ATOM 490 N ASN A 37 7.420 4.361 0.336 1.00 0.00 N ATOM 491 CA ASN A 37 6.300 3.465 -0.051 1.00 0.00 C ATOM 492 C ASN A 37 6.522 2.841 -1.417 1.00 0.00 C ATOM 493 O ASN A 37 6.185 3.412 -2.435 1.00 0.00 O ATOM 494 CB ASN A 37 5.012 4.287 -0.088 1.00 0.00 C ATOM 495 CG ASN A 37 5.051 5.349 1.010 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.897 5.336 1.882 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.157 6.286 1.002 1.00 0.00 N ATOM 0 H ASN A 37 7.140 5.310 0.585 1.00 0.00 H new ATOM 0 HA ASN A 37 6.237 2.660 0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.899 4.761 -1.063 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.149 3.636 0.052 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.166 7.006 1.724 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.443 6.304 0.273 1.00 0.00 H new ATOM 504 N GLN A 38 7.090 1.678 -1.414 1.00 0.00 N ATOM 505 CA GLN A 38 7.241 0.958 -2.691 1.00 0.00 C ATOM 506 C GLN A 38 5.926 0.245 -2.982 1.00 0.00 C ATOM 507 O GLN A 38 5.121 0.061 -2.093 1.00 0.00 O ATOM 508 CB GLN A 38 8.373 -0.064 -2.572 1.00 0.00 C ATOM 509 CG GLN A 38 8.624 -0.706 -3.939 1.00 0.00 C ATOM 510 CD GLN A 38 9.927 -1.509 -3.884 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.359 -1.940 -2.833 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.583 -1.733 -4.991 1.00 0.00 N ATOM 0 H GLN A 38 7.453 1.199 -0.590 1.00 0.00 H new ATOM 0 HA GLN A 38 7.482 1.651 -3.497 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.281 0.422 -2.214 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.112 -0.829 -1.841 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.792 -1.357 -4.207 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.688 0.063 -4.709 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.226 -1.374 -5.877 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.452 -2.267 -4.970 1.00 0.00 H new ATOM 521 N CYS A 39 5.742 -0.148 -4.200 1.00 0.00 N ATOM 522 CA CYS A 39 4.474 -0.826 -4.575 1.00 0.00 C ATOM 523 C CYS A 39 4.844 -2.147 -5.170 1.00 0.00 C ATOM 524 O CYS A 39 4.663 -2.383 -6.348 1.00 0.00 O ATOM 525 CB CYS A 39 3.743 0.012 -5.613 1.00 0.00 C ATOM 526 SG CYS A 39 2.727 1.385 -5.020 1.00 0.00 S ATOM 0 H CYS A 39 6.414 -0.031 -4.958 1.00 0.00 H new ATOM 0 HA CYS A 39 3.825 -0.955 -3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.486 0.417 -6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.103 -0.654 -6.191 1.00 0.00 H new ATOM 531 N VAL A 40 5.360 -2.993 -4.349 1.00 0.00 N ATOM 532 CA VAL A 40 5.896 -4.247 -4.901 1.00 0.00 C ATOM 533 C VAL A 40 4.806 -5.309 -5.060 1.00 0.00 C ATOM 534 O VAL A 40 4.019 -5.562 -4.172 1.00 0.00 O ATOM 535 CB VAL A 40 7.027 -4.713 -3.999 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.856 -6.180 -3.590 1.00 0.00 C ATOM 537 CG2 VAL A 40 8.337 -4.570 -4.770 1.00 0.00 C ATOM 0 H VAL A 40 5.435 -2.877 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 40 6.282 -4.075 -5.906 1.00 0.00 H new ATOM 0 HB VAL A 40 7.025 -4.106 -3.093 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.684 -6.477 -2.946 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.916 -6.300 -3.052 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.847 -6.808 -4.481 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.166 -4.899 -4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.298 -5.183 -5.671 1.00 0.00 H new ATOM 0 HG23 VAL A 40 8.484 -3.526 -5.048 1.00 0.00 H new ATOM 547 N THR A 41 4.804 -5.873 -6.225 1.00 0.00 N ATOM 548 CA THR A 41 3.821 -6.943 -6.581 1.00 0.00 C ATOM 549 C THR A 41 3.506 -7.861 -5.394 1.00 0.00 C ATOM 550 O THR A 41 4.209 -7.879 -4.403 1.00 0.00 O ATOM 551 CB THR A 41 4.399 -7.783 -7.721 1.00 0.00 C ATOM 552 OG1 THR A 41 3.522 -8.893 -7.841 1.00 0.00 O ATOM 553 CG2 THR A 41 5.750 -8.389 -7.341 1.00 0.00 C ATOM 0 H THR A 41 5.457 -5.637 -6.972 1.00 0.00 H new ATOM 0 HA THR A 41 2.892 -6.458 -6.880 1.00 0.00 H new ATOM 0 HB THR A 41 4.509 -7.166 -8.613 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.833 -9.480 -8.562 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.131 -8.979 -8.174 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.455 -7.590 -7.110 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.629 -9.030 -6.468 1.00 0.00 H new ATOM 561 N GLY A 42 2.458 -8.625 -5.541 1.00 0.00 N ATOM 562 CA GLY A 42 2.036 -9.528 -4.441 1.00 0.00 C ATOM 563 C GLY A 42 0.682 -9.645 -3.742 1.00 0.00 C ATOM 564 O GLY A 42 -0.342 -9.753 -4.387 1.00 0.00 O ATOM 0 H GLY A 42 1.877 -8.660 -6.378 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.242 -10.532 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.746 -9.334 -3.637 1.00 0.00 H new ATOM 568 N GLU A 43 0.701 -9.622 -2.442 1.00 0.00 N ATOM 569 CA GLU A 43 -0.573 -9.699 -1.696 1.00 0.00 C ATOM 570 C GLU A 43 -0.379 -9.196 -0.269 1.00 0.00 C ATOM 571 O GLU A 43 0.349 -9.789 0.502 1.00 0.00 O ATOM 572 CB GLU A 43 -1.062 -11.149 -1.660 1.00 0.00 C ATOM 573 CG GLU A 43 -2.543 -11.163 -1.270 1.00 0.00 C ATOM 574 CD GLU A 43 -3.021 -12.610 -1.151 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.297 -13.368 -0.528 1.00 0.00 O ATOM 576 OE2 GLU A 43 -4.084 -12.874 -1.687 1.00 0.00 O ATOM 0 H GLU A 43 1.542 -9.553 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.312 -9.075 -2.198 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.924 -11.618 -2.634 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.478 -11.726 -0.943 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.686 -10.642 -0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.133 -10.634 -2.018 1.00 0.00 H new ATOM 583 N GLY A 44 -1.038 -8.109 0.050 1.00 0.00 N ATOM 584 CA GLY A 44 -0.905 -7.544 1.427 1.00 0.00 C ATOM 585 C GLY A 44 -2.214 -7.719 2.187 1.00 0.00 C ATOM 586 O GLY A 44 -2.560 -8.812 2.593 1.00 0.00 O ATOM 0 H GLY A 44 -1.656 -7.594 -0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.096 -8.045 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.644 -6.487 1.372 1.00 0.00 H new ATOM 590 N THR A 45 -2.915 -6.638 2.363 1.00 0.00 N ATOM 591 CA THR A 45 -4.200 -6.719 3.071 1.00 0.00 C ATOM 592 C THR A 45 -5.068 -5.475 2.734 1.00 0.00 C ATOM 593 O THR A 45 -4.552 -4.378 2.650 1.00 0.00 O ATOM 594 CB THR A 45 -3.895 -6.764 4.556 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.398 -8.017 4.997 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.681 -5.719 5.368 1.00 0.00 C ATOM 0 H THR A 45 -2.647 -5.707 2.045 1.00 0.00 H new ATOM 0 HA THR A 45 -4.756 -7.607 2.770 1.00 0.00 H new ATOM 0 HB THR A 45 -2.828 -6.590 4.697 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.033 -8.732 4.435 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.417 -5.804 6.422 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.433 -4.719 5.011 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.750 -5.893 5.246 1.00 0.00 H new ATOM 604 N PRO A 46 -6.371 -5.660 2.557 1.00 0.00 N ATOM 605 CA PRO A 46 -7.270 -4.529 2.303 1.00 0.00 C ATOM 606 C PRO A 46 -7.256 -3.561 3.496 1.00 0.00 C ATOM 607 O PRO A 46 -7.951 -3.768 4.467 1.00 0.00 O ATOM 608 CB PRO A 46 -8.667 -5.158 2.143 1.00 0.00 C ATOM 609 CG PRO A 46 -8.517 -6.688 2.388 1.00 0.00 C ATOM 610 CD PRO A 46 -7.027 -6.974 2.599 1.00 0.00 C ATOM 0 HA PRO A 46 -6.974 -3.958 1.423 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.368 -4.722 2.854 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.063 -4.966 1.146 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.094 -6.995 3.260 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.900 -7.252 1.537 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.853 -7.470 3.554 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.639 -7.633 1.822 1.00 0.00 H new ATOM 618 N LYS A 47 -6.457 -2.527 3.389 1.00 0.00 N ATOM 619 CA LYS A 47 -6.354 -1.537 4.499 1.00 0.00 C ATOM 620 C LYS A 47 -7.752 -1.271 5.133 1.00 0.00 C ATOM 621 O LYS A 47 -8.565 -0.589 4.541 1.00 0.00 O ATOM 622 CB LYS A 47 -5.800 -0.242 3.891 1.00 0.00 C ATOM 623 CG LYS A 47 -5.992 0.925 4.853 1.00 0.00 C ATOM 624 CD LYS A 47 -5.422 0.565 6.222 1.00 0.00 C ATOM 625 CE LYS A 47 -5.049 1.842 6.981 1.00 0.00 C ATOM 626 NZ LYS A 47 -4.308 1.497 8.222 1.00 0.00 N ATOM 0 H LYS A 47 -5.872 -2.328 2.578 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.703 -1.914 5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.741 -0.364 3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.305 -0.031 2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.495 1.814 4.464 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.052 1.165 4.942 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.154 -0.007 6.792 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.543 -0.069 6.105 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.437 2.485 6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.950 2.404 7.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.870 1.778 9.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.137 0.472 8.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.398 2.000 8.234 1.00 0.00 H new ATOM 640 N PRO A 48 -8.021 -1.821 6.332 1.00 0.00 N ATOM 641 CA PRO A 48 -9.315 -1.583 6.987 1.00 0.00 C ATOM 642 C PRO A 48 -9.492 -0.100 7.327 1.00 0.00 C ATOM 643 O PRO A 48 -8.552 0.566 7.714 1.00 0.00 O ATOM 644 CB PRO A 48 -9.276 -2.419 8.279 1.00 0.00 C ATOM 645 CG PRO A 48 -7.904 -3.154 8.322 1.00 0.00 C ATOM 646 CD PRO A 48 -7.102 -2.710 7.088 1.00 0.00 C ATOM 0 HA PRO A 48 -10.147 -1.860 6.339 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -9.395 -1.779 9.153 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -10.096 -3.137 8.296 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -7.366 -2.908 9.238 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -8.048 -4.234 8.317 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.192 -2.183 7.377 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -6.797 -3.566 6.486 1.00 0.00 H new ATOM 654 N GLN A 49 -10.696 0.386 7.173 1.00 0.00 N ATOM 655 CA GLN A 49 -10.953 1.820 7.477 1.00 0.00 C ATOM 656 C GLN A 49 -10.277 2.220 8.791 1.00 0.00 C ATOM 657 O GLN A 49 -10.768 1.770 9.812 1.00 0.00 O ATOM 658 CB GLN A 49 -12.465 2.041 7.596 1.00 0.00 C ATOM 659 CG GLN A 49 -13.191 1.046 6.689 1.00 0.00 C ATOM 660 CD GLN A 49 -14.607 1.557 6.408 1.00 0.00 C ATOM 661 OE1 GLN A 49 -14.856 2.216 5.418 1.00 0.00 O ATOM 662 NE2 GLN A 49 -15.563 1.274 7.251 1.00 0.00 N ATOM 0 H GLN A 49 -11.505 -0.145 6.852 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.544 2.433 6.674 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -12.784 1.909 8.630 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -12.719 3.062 7.312 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.644 0.923 5.754 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.233 0.066 7.165 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -15.361 0.721 8.084 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -16.512 1.606 7.076 1.00 0.00 H new TER 671 GLN A 49