USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=12 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= -4.07! C(o=-4.7!,f=-14!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ 173:sc= -0.654 (180deg=-0.85) USER MOD Single : A 1 VAL N :NH3+ -128:sc= -0.911 (180deg=-1.11) USER MOD Single : A 3 TYR OH : rot 180:sc=-0.00782 USER MOD Single : A 4 THR OG1 : rot -160:sc= -0.934 USER MOD Single : A 7 THR OG1 : rot -48:sc= 0.212 USER MOD Single : A 9 SER OG : rot 102:sc= 0.185 USER MOD Single : A 12 ASN : amide:sc= -4.7! C(o=-4.7!,f=-5.3!) USER MOD Single : A 19 SER OG : rot 58:sc= 0.795! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 26 ASN : amide:sc= -16.6! C(o=-17!,f=-8.4!) USER MOD Single : A 27 LYS NZ :NH3+ -134:sc= -0.496 (180deg=-0.977) USER MOD Single : A 32 SER OG : rot 34:sc= 0.0293 USER MOD Single : A 36 LYS NZ :NH3+ 168:sc= -0.916 (180deg=-1.34!) USER MOD Single : A 37 ASN : amide:sc= -11.5! C(o=-11!,f=-7.1!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -2.02! C(o=-2!,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -12.745 2.342 -6.448 1.00 0.00 N ATOM 2 CA VAL A 1 -13.132 3.398 -5.473 1.00 0.00 C ATOM 3 C VAL A 1 -11.885 3.953 -4.792 1.00 0.00 C ATOM 4 O VAL A 1 -10.773 3.643 -5.173 1.00 0.00 O ATOM 5 CB VAL A 1 -14.056 2.822 -4.397 1.00 0.00 C ATOM 6 CG1 VAL A 1 -15.281 2.192 -5.059 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.298 1.748 -3.611 1.00 0.00 C ATOM 0 H1 VAL A 1 -13.171 2.551 -7.373 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.709 2.318 -6.541 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.084 1.418 -6.112 1.00 0.00 H new ATOM 0 HA VAL A 1 -13.651 4.189 -6.015 1.00 0.00 H new ATOM 0 HB VAL A 1 -14.377 3.618 -3.725 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -15.938 1.782 -4.292 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -15.817 2.951 -5.629 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.962 1.393 -5.729 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.949 1.332 -2.842 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -12.984 0.954 -4.289 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -12.420 2.192 -3.142 1.00 0.00 H new ATOM 19 N VAL A 2 -12.100 4.767 -3.794 1.00 0.00 N ATOM 20 CA VAL A 2 -10.956 5.342 -3.044 1.00 0.00 C ATOM 21 C VAL A 2 -10.777 4.574 -1.727 1.00 0.00 C ATOM 22 O VAL A 2 -11.621 3.778 -1.361 1.00 0.00 O ATOM 23 CB VAL A 2 -11.272 6.809 -2.750 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.969 7.606 -2.612 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.088 7.385 -3.909 1.00 0.00 C ATOM 0 H VAL A 2 -13.022 5.057 -3.468 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.037 5.266 -3.625 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.837 6.877 -1.821 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.202 8.650 -2.403 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.376 7.195 -1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.402 7.540 -3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.318 8.431 -3.708 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.512 7.311 -4.831 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.016 6.824 -4.015 1.00 0.00 H new ATOM 35 N TYR A 3 -9.687 4.820 -1.045 1.00 0.00 N ATOM 36 CA TYR A 3 -9.444 4.118 0.222 1.00 0.00 C ATOM 37 C TYR A 3 -8.948 5.104 1.278 1.00 0.00 C ATOM 38 O TYR A 3 -9.632 6.043 1.639 1.00 0.00 O ATOM 39 CB TYR A 3 -8.418 2.989 -0.043 1.00 0.00 C ATOM 40 CG TYR A 3 -9.167 1.756 -0.576 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.946 0.991 0.273 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.125 1.423 -1.920 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.679 -0.071 -0.211 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.862 0.357 -2.399 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.646 -0.393 -1.550 1.00 0.00 C ATOM 46 OH TYR A 3 -11.387 -1.454 -2.032 1.00 0.00 O ATOM 0 H TYR A 3 -8.961 5.481 -1.323 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.364 3.677 0.605 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.672 3.319 -0.765 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.885 2.740 0.875 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.980 1.228 1.326 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.513 2.000 -2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.285 -0.656 0.465 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.823 0.109 -3.449 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.247 -1.539 -2.998 1.00 0.00 H new ATOM 56 N THR A 4 -7.794 4.868 1.724 1.00 0.00 N ATOM 57 CA THR A 4 -7.192 5.731 2.781 1.00 0.00 C ATOM 58 C THR A 4 -5.681 5.587 2.744 1.00 0.00 C ATOM 59 O THR A 4 -5.165 4.726 2.076 1.00 0.00 O ATOM 60 CB THR A 4 -7.701 5.282 4.150 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.725 3.863 4.086 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.153 5.694 4.365 1.00 0.00 C ATOM 0 H THR A 4 -7.202 4.099 1.411 1.00 0.00 H new ATOM 0 HA THR A 4 -7.470 6.770 2.606 1.00 0.00 H new ATOM 0 HB THR A 4 -7.077 5.709 4.935 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.322 3.514 4.781 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.484 5.360 5.348 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.236 6.779 4.304 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.778 5.238 3.597 1.00 0.00 H new ATOM 70 N ASP A 5 -4.996 6.411 3.480 1.00 0.00 N ATOM 71 CA ASP A 5 -3.529 6.335 3.451 1.00 0.00 C ATOM 72 C ASP A 5 -3.022 5.242 4.354 1.00 0.00 C ATOM 73 O ASP A 5 -3.435 5.116 5.490 1.00 0.00 O ATOM 74 CB ASP A 5 -2.972 7.629 3.934 1.00 0.00 C ATOM 75 CG ASP A 5 -4.064 8.699 3.912 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.274 9.236 2.837 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.625 8.920 4.972 1.00 0.00 O ATOM 0 H ASP A 5 -5.391 7.125 4.092 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.217 6.124 2.428 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.582 7.514 4.945 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.137 7.935 3.304 1.00 0.00 H new ATOM 82 N CYS A 6 -2.140 4.473 3.826 1.00 0.00 N ATOM 83 CA CYS A 6 -1.533 3.367 4.667 1.00 0.00 C ATOM 84 C CYS A 6 -1.037 3.910 5.973 1.00 0.00 C ATOM 85 O CYS A 6 -0.968 5.102 6.201 1.00 0.00 O ATOM 86 CB CYS A 6 -0.297 2.722 4.004 1.00 0.00 C ATOM 87 SG CYS A 6 -0.535 1.491 2.709 1.00 0.00 S ATOM 0 H CYS A 6 -1.799 4.537 2.867 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.329 2.633 4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.308 3.526 3.585 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.294 2.257 4.794 1.00 0.00 H new ATOM 92 N THR A 7 -0.711 3.001 6.791 1.00 0.00 N ATOM 93 CA THR A 7 -0.066 3.330 8.063 1.00 0.00 C ATOM 94 C THR A 7 0.823 2.172 8.420 1.00 0.00 C ATOM 95 O THR A 7 1.327 2.069 9.518 1.00 0.00 O ATOM 96 CB THR A 7 -1.123 3.545 9.150 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.450 4.249 10.184 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.545 2.216 9.784 1.00 0.00 C ATOM 0 H THR A 7 -0.866 2.005 6.636 1.00 0.00 H new ATOM 0 HA THR A 7 0.514 4.249 7.979 1.00 0.00 H new ATOM 0 HB THR A 7 -1.993 4.047 8.727 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.404 3.809 10.377 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.296 2.401 10.552 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.963 1.564 9.017 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.676 1.736 10.235 1.00 0.00 H new ATOM 106 N GLU A 8 1.011 1.327 7.445 1.00 0.00 N ATOM 107 CA GLU A 8 1.814 0.088 7.682 1.00 0.00 C ATOM 108 C GLU A 8 2.219 -0.597 6.367 1.00 0.00 C ATOM 109 O GLU A 8 1.416 -0.737 5.466 1.00 0.00 O ATOM 110 CB GLU A 8 0.958 -0.893 8.494 1.00 0.00 C ATOM 111 CG GLU A 8 1.510 -1.005 9.911 1.00 0.00 C ATOM 112 CD GLU A 8 0.742 -2.091 10.665 1.00 0.00 C ATOM 113 OE1 GLU A 8 -0.358 -1.779 11.091 1.00 0.00 O ATOM 114 OE2 GLU A 8 1.297 -3.171 10.773 1.00 0.00 O ATOM 0 H GLU A 8 0.647 1.437 6.498 1.00 0.00 H new ATOM 0 HA GLU A 8 2.724 0.369 8.213 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.077 -0.551 8.522 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.957 -1.872 8.015 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.572 -1.247 9.882 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.415 -0.050 10.428 1.00 0.00 H new ATOM 121 N SER A 9 3.463 -1.009 6.287 1.00 0.00 N ATOM 122 CA SER A 9 3.920 -1.745 5.111 1.00 0.00 C ATOM 123 C SER A 9 3.122 -3.019 4.953 1.00 0.00 C ATOM 124 O SER A 9 2.597 -3.552 5.911 1.00 0.00 O ATOM 125 CB SER A 9 5.381 -2.097 5.356 1.00 0.00 C ATOM 126 OG SER A 9 5.785 -1.205 6.385 1.00 0.00 O ATOM 0 H SER A 9 4.172 -0.855 7.004 1.00 0.00 H new ATOM 0 HA SER A 9 3.796 -1.147 4.208 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.494 -3.137 5.663 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.980 -1.963 4.455 1.00 0.00 H new ATOM 0 HG SER A 9 5.802 -1.680 7.242 1.00 0.00 H new ATOM 132 N GLY A 10 3.046 -3.487 3.752 1.00 0.00 N ATOM 133 CA GLY A 10 2.283 -4.749 3.519 1.00 0.00 C ATOM 134 C GLY A 10 0.806 -4.474 3.184 1.00 0.00 C ATOM 135 O GLY A 10 0.183 -5.256 2.502 1.00 0.00 O ATOM 0 H GLY A 10 3.469 -3.065 2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.743 -5.306 2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.343 -5.378 4.407 1.00 0.00 H new ATOM 139 N GLN A 11 0.267 -3.379 3.668 1.00 0.00 N ATOM 140 CA GLN A 11 -1.179 -3.088 3.346 1.00 0.00 C ATOM 141 C GLN A 11 -1.367 -3.174 1.831 1.00 0.00 C ATOM 142 O GLN A 11 -0.412 -3.427 1.124 1.00 0.00 O ATOM 143 CB GLN A 11 -1.535 -1.691 3.842 1.00 0.00 C ATOM 144 CG GLN A 11 -1.853 -1.762 5.336 1.00 0.00 C ATOM 145 CD GLN A 11 -1.806 -0.357 5.932 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.248 0.551 5.356 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.377 -0.136 7.084 1.00 0.00 N ATOM 0 H GLN A 11 0.742 -2.691 4.253 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.831 -3.811 3.836 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.706 -1.006 3.665 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.392 -1.303 3.292 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.839 -2.201 5.489 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.135 -2.408 5.842 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.848 -0.896 7.574 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.352 0.797 7.495 1.00 0.00 H new ATOM 156 N ASN A 12 -2.572 -2.966 1.320 1.00 0.00 N ATOM 157 CA ASN A 12 -2.689 -3.129 -0.158 1.00 0.00 C ATOM 158 C ASN A 12 -3.936 -2.487 -0.825 1.00 0.00 C ATOM 159 O ASN A 12 -4.370 -2.921 -1.871 1.00 0.00 O ATOM 160 CB ASN A 12 -2.635 -4.622 -0.459 1.00 0.00 C ATOM 161 CG ASN A 12 -4.028 -5.159 -0.696 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.932 -4.970 0.093 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.241 -5.829 -1.772 1.00 0.00 N ATOM 0 H ASN A 12 -3.418 -2.709 1.829 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.858 -2.578 -0.597 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.014 -4.801 -1.337 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.170 -5.151 0.373 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.170 -6.203 -1.964 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.481 -5.987 -2.433 1.00 0.00 H new ATOM 170 N LEU A 13 -4.441 -1.464 -0.258 1.00 0.00 N ATOM 171 CA LEU A 13 -5.521 -0.729 -0.912 1.00 0.00 C ATOM 172 C LEU A 13 -5.427 0.693 -0.454 1.00 0.00 C ATOM 173 O LEU A 13 -6.401 1.405 -0.412 1.00 0.00 O ATOM 174 CB LEU A 13 -6.900 -1.290 -0.509 1.00 0.00 C ATOM 175 CG LEU A 13 -7.234 -2.500 -1.368 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.536 -3.151 -0.877 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.391 -2.084 -2.845 1.00 0.00 C ATOM 0 H LEU A 13 -4.149 -1.095 0.647 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.423 -0.818 -1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.895 -1.570 0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.665 -0.523 -0.631 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.418 -3.218 -1.286 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.767 -4.016 -1.498 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.416 -3.469 0.159 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.351 -2.430 -0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.630 -2.961 -3.447 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.195 -1.353 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.459 -1.643 -3.200 1.00 0.00 H new ATOM 189 N CYS A 14 -4.239 1.079 -0.132 1.00 0.00 N ATOM 190 CA CYS A 14 -4.054 2.451 0.413 1.00 0.00 C ATOM 191 C CYS A 14 -3.451 3.336 -0.621 1.00 0.00 C ATOM 192 O CYS A 14 -3.518 3.051 -1.766 1.00 0.00 O ATOM 193 CB CYS A 14 -3.115 2.427 1.592 1.00 0.00 C ATOM 194 SG CYS A 14 -1.363 2.523 1.217 1.00 0.00 S ATOM 0 H CYS A 14 -3.392 0.518 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.033 2.823 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.370 3.258 2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.295 1.510 2.154 1.00 0.00 H new ATOM 199 N LEU A 15 -2.853 4.388 -0.165 1.00 0.00 N ATOM 200 CA LEU A 15 -2.232 5.365 -1.083 1.00 0.00 C ATOM 201 C LEU A 15 -0.767 5.215 -0.987 1.00 0.00 C ATOM 202 O LEU A 15 -0.082 5.935 -0.287 1.00 0.00 O ATOM 203 CB LEU A 15 -2.623 6.759 -0.670 1.00 0.00 C ATOM 204 CG LEU A 15 -4.098 6.765 -0.378 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.529 8.186 -0.100 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.868 6.228 -1.588 1.00 0.00 C ATOM 0 H LEU A 15 -2.766 4.617 0.825 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.565 5.191 -2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.060 7.067 0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.389 7.470 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.306 6.133 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.598 8.207 0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.980 8.571 0.759 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.321 8.806 -0.972 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.936 6.234 -1.372 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.670 6.859 -2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.547 5.208 -1.800 1.00 0.00 H new ATOM 218 N CYS A 16 -0.323 4.284 -1.686 1.00 0.00 N ATOM 219 CA CYS A 16 1.105 3.949 -1.611 1.00 0.00 C ATOM 220 C CYS A 16 1.966 4.993 -2.288 1.00 0.00 C ATOM 221 O CYS A 16 2.495 5.874 -1.641 1.00 0.00 O ATOM 222 CB CYS A 16 1.296 2.620 -2.259 1.00 0.00 C ATOM 223 SG CYS A 16 0.572 1.237 -1.372 1.00 0.00 S ATOM 0 H CYS A 16 -0.876 3.714 -2.326 1.00 0.00 H new ATOM 0 HA CYS A 16 1.413 3.919 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.867 2.655 -3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.364 2.439 -2.376 1.00 0.00 H new ATOM 228 N GLU A 17 2.095 4.888 -3.568 1.00 0.00 N ATOM 229 CA GLU A 17 2.949 5.865 -4.263 1.00 0.00 C ATOM 230 C GLU A 17 2.189 7.184 -4.454 1.00 0.00 C ATOM 231 O GLU A 17 1.329 7.297 -5.312 1.00 0.00 O ATOM 232 CB GLU A 17 3.348 5.296 -5.627 1.00 0.00 C ATOM 233 CG GLU A 17 4.715 4.616 -5.509 1.00 0.00 C ATOM 234 CD GLU A 17 5.814 5.677 -5.591 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.556 6.762 -5.098 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.849 5.341 -6.143 1.00 0.00 O ATOM 0 H GLU A 17 1.654 4.180 -4.155 1.00 0.00 H new ATOM 0 HA GLU A 17 3.842 6.057 -3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.601 4.580 -5.968 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.388 6.093 -6.369 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.785 4.075 -4.565 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.840 3.883 -6.306 1.00 0.00 H new ATOM 243 N GLY A 18 2.510 8.148 -3.636 1.00 0.00 N ATOM 244 CA GLY A 18 1.833 9.471 -3.755 1.00 0.00 C ATOM 245 C GLY A 18 0.396 9.398 -3.232 1.00 0.00 C ATOM 246 O GLY A 18 0.171 9.219 -2.051 1.00 0.00 O ATOM 0 H GLY A 18 3.207 8.079 -2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.391 10.221 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.829 9.790 -4.797 1.00 0.00 H new ATOM 250 N SER A 19 -0.544 9.541 -4.133 1.00 0.00 N ATOM 251 CA SER A 19 -1.972 9.513 -3.741 1.00 0.00 C ATOM 252 C SER A 19 -2.676 8.415 -4.479 1.00 0.00 C ATOM 253 O SER A 19 -3.869 8.217 -4.371 1.00 0.00 O ATOM 254 CB SER A 19 -2.580 10.831 -4.121 1.00 0.00 C ATOM 255 OG SER A 19 -3.654 10.491 -4.986 1.00 0.00 O ATOM 0 H SER A 19 -0.374 9.677 -5.130 1.00 0.00 H new ATOM 0 HA SER A 19 -2.067 9.338 -2.669 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.933 11.373 -3.244 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.855 11.473 -4.622 1.00 0.00 H new ATOM 0 HG SER A 19 -4.270 9.887 -4.521 1.00 0.00 H new ATOM 261 N ASN A 20 -1.903 7.737 -5.204 1.00 0.00 N ATOM 262 CA ASN A 20 -2.429 6.611 -6.030 1.00 0.00 C ATOM 263 C ASN A 20 -2.497 5.326 -5.208 1.00 0.00 C ATOM 264 O ASN A 20 -1.641 5.070 -4.359 1.00 0.00 O ATOM 265 CB ASN A 20 -1.492 6.402 -7.222 1.00 0.00 C ATOM 266 CG ASN A 20 -1.772 7.474 -8.281 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.517 7.257 -9.215 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.197 8.641 -8.169 1.00 0.00 N ATOM 0 H ASN A 20 -0.898 7.895 -5.283 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.435 6.855 -6.372 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.453 6.458 -6.897 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.640 5.409 -7.646 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.374 9.366 -8.864 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.570 8.828 -7.386 1.00 0.00 H new ATOM 275 N VAL A 21 -3.511 4.532 -5.455 1.00 0.00 N ATOM 276 CA VAL A 21 -3.601 3.286 -4.694 1.00 0.00 C ATOM 277 C VAL A 21 -2.777 2.203 -5.337 1.00 0.00 C ATOM 278 O VAL A 21 -2.504 2.220 -6.521 1.00 0.00 O ATOM 279 CB VAL A 21 -5.042 2.785 -4.574 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.041 1.356 -3.993 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.824 3.662 -3.619 1.00 0.00 C ATOM 0 H VAL A 21 -4.253 4.701 -6.135 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.220 3.510 -3.698 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.496 2.806 -5.565 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.067 0.998 -3.907 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.480 0.695 -4.654 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.576 1.364 -3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.847 3.295 -3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.355 3.637 -2.635 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.833 4.687 -3.991 1.00 0.00 H new ATOM 291 N CYS A 22 -2.403 1.285 -4.530 1.00 0.00 N ATOM 292 CA CYS A 22 -1.650 0.116 -5.028 1.00 0.00 C ATOM 293 C CYS A 22 -2.091 -1.072 -4.214 1.00 0.00 C ATOM 294 O CYS A 22 -3.028 -0.961 -3.442 1.00 0.00 O ATOM 295 CB CYS A 22 -0.165 0.333 -4.773 1.00 0.00 C ATOM 296 SG CYS A 22 0.764 1.462 -5.829 1.00 0.00 S ATOM 0 H CYS A 22 -2.585 1.286 -3.526 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.826 -0.032 -6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.058 0.684 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.321 -0.641 -4.829 1.00 0.00 H new ATOM 301 N GLY A 23 -1.442 -2.186 -4.393 1.00 0.00 N ATOM 302 CA GLY A 23 -1.749 -3.321 -3.501 1.00 0.00 C ATOM 303 C GLY A 23 -2.499 -4.445 -4.179 1.00 0.00 C ATOM 304 O GLY A 23 -2.059 -5.567 -4.160 1.00 0.00 O ATOM 0 H GLY A 23 -0.729 -2.353 -5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.817 -3.713 -3.093 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.339 -2.960 -2.659 1.00 0.00 H new ATOM 308 N GLN A 24 -3.632 -4.142 -4.730 1.00 0.00 N ATOM 309 CA GLN A 24 -4.416 -5.218 -5.355 1.00 0.00 C ATOM 310 C GLN A 24 -3.680 -5.760 -6.557 1.00 0.00 C ATOM 311 O GLN A 24 -3.455 -5.066 -7.528 1.00 0.00 O ATOM 312 CB GLN A 24 -5.792 -4.675 -5.753 1.00 0.00 C ATOM 313 CG GLN A 24 -6.485 -5.677 -6.680 1.00 0.00 C ATOM 314 CD GLN A 24 -7.980 -5.352 -6.751 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.394 -4.234 -6.515 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.821 -6.298 -7.072 1.00 0.00 N ATOM 0 H GLN A 24 -4.041 -3.209 -4.773 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.553 -6.035 -4.646 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.399 -4.505 -4.864 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.685 -3.713 -6.254 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.044 -5.633 -7.676 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.339 -6.692 -6.311 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.479 -7.238 -7.271 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.820 -6.097 -7.124 1.00 0.00 H new ATOM 325 N GLY A 25 -3.319 -7.006 -6.462 1.00 0.00 N ATOM 326 CA GLY A 25 -2.496 -7.603 -7.531 1.00 0.00 C ATOM 327 C GLY A 25 -1.057 -7.253 -7.216 1.00 0.00 C ATOM 328 O GLY A 25 -0.145 -7.550 -7.961 1.00 0.00 O ATOM 0 H GLY A 25 -3.560 -7.630 -5.692 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.633 -8.684 -7.567 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.785 -7.212 -8.507 1.00 0.00 H new ATOM 332 N ASN A 26 -0.903 -6.611 -6.085 1.00 0.00 N ATOM 333 CA ASN A 26 0.457 -6.186 -5.652 1.00 0.00 C ATOM 334 C ASN A 26 0.581 -6.188 -4.124 1.00 0.00 C ATOM 335 O ASN A 26 -0.194 -6.812 -3.425 1.00 0.00 O ATOM 336 CB ASN A 26 0.712 -4.758 -6.170 1.00 0.00 C ATOM 337 CG ASN A 26 2.172 -4.548 -6.514 1.00 0.00 C ATOM 338 OD1 ASN A 26 2.617 -4.844 -7.605 1.00 0.00 O ATOM 339 ND2 ASN A 26 2.941 -4.007 -5.631 1.00 0.00 N ATOM 0 H ASN A 26 -1.660 -6.365 -5.447 1.00 0.00 H new ATOM 0 HA ASN A 26 1.187 -6.887 -6.057 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.099 -4.574 -7.052 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.407 -4.035 -5.413 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.921 -3.828 -5.849 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.569 -3.758 -4.715 1.00 0.00 H new ATOM 346 N LYS A 27 1.568 -5.486 -3.652 1.00 0.00 N ATOM 347 CA LYS A 27 1.791 -5.390 -2.170 1.00 0.00 C ATOM 348 C LYS A 27 2.492 -4.087 -1.839 1.00 0.00 C ATOM 349 O LYS A 27 3.524 -3.780 -2.404 1.00 0.00 O ATOM 350 CB LYS A 27 2.701 -6.531 -1.699 1.00 0.00 C ATOM 351 CG LYS A 27 2.104 -7.189 -0.453 1.00 0.00 C ATOM 352 CD LYS A 27 3.172 -8.089 0.201 1.00 0.00 C ATOM 353 CE LYS A 27 4.205 -7.235 0.969 1.00 0.00 C ATOM 354 NZ LYS A 27 4.243 -7.645 2.405 1.00 0.00 N ATOM 0 H LYS A 27 2.237 -4.970 -4.223 1.00 0.00 H new ATOM 0 HA LYS A 27 0.821 -5.445 -1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.814 -7.269 -2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.696 -6.147 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.771 -6.427 0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.228 -7.779 -0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.695 -8.793 0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.676 -8.679 -0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.192 -7.355 0.522 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.946 -6.179 0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.229 -6.798 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.415 -8.237 2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.112 -8.186 2.589 1.00 0.00 H new ATOM 368 N CYS A 28 1.939 -3.343 -0.938 1.00 0.00 N ATOM 369 CA CYS A 28 2.619 -2.091 -0.557 1.00 0.00 C ATOM 370 C CYS A 28 3.626 -2.357 0.479 1.00 0.00 C ATOM 371 O CYS A 28 3.507 -3.275 1.242 1.00 0.00 O ATOM 372 CB CYS A 28 1.648 -1.123 0.013 1.00 0.00 C ATOM 373 SG CYS A 28 2.030 0.618 -0.148 1.00 0.00 S ATOM 0 H CYS A 28 1.062 -3.542 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 28 3.083 -1.682 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.680 -1.300 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.533 -1.346 1.074 1.00 0.00 H new ATOM 378 N ILE A 29 4.584 -1.537 0.495 1.00 0.00 N ATOM 379 CA ILE A 29 5.676 -1.707 1.504 1.00 0.00 C ATOM 380 C ILE A 29 6.277 -0.340 1.883 1.00 0.00 C ATOM 381 O ILE A 29 6.892 0.309 1.060 1.00 0.00 O ATOM 382 CB ILE A 29 6.772 -2.576 0.898 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.316 -4.054 0.753 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.023 -2.517 1.778 1.00 0.00 C ATOM 385 CD1 ILE A 29 5.983 -4.676 2.127 1.00 0.00 C ATOM 0 H ILE A 29 4.688 -0.742 -0.136 1.00 0.00 H new ATOM 0 HA ILE A 29 5.265 -2.174 2.399 1.00 0.00 H new ATOM 0 HB ILE A 29 6.993 -2.188 -0.096 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.440 -4.105 0.107 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.103 -4.634 0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.804 -3.139 1.342 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.374 -1.487 1.843 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.783 -2.883 2.776 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.667 -5.710 1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.867 -4.647 2.763 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.179 -4.110 2.597 1.00 0.00 H new ATOM 397 N LEU A 30 6.094 0.074 3.120 1.00 0.00 N ATOM 398 CA LEU A 30 6.686 1.392 3.535 1.00 0.00 C ATOM 399 C LEU A 30 8.141 1.210 3.972 1.00 0.00 C ATOM 400 O LEU A 30 8.480 0.245 4.629 1.00 0.00 O ATOM 401 CB LEU A 30 5.879 1.982 4.694 1.00 0.00 C ATOM 402 CG LEU A 30 4.369 1.941 4.345 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.540 2.041 5.629 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.975 3.087 3.410 1.00 0.00 C ATOM 0 H LEU A 30 5.576 -0.427 3.842 1.00 0.00 H new ATOM 0 HA LEU A 30 6.653 2.070 2.683 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.068 1.418 5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.192 3.009 4.884 1.00 0.00 H new ATOM 0 HG LEU A 30 4.172 0.997 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.479 2.012 5.380 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.782 1.204 6.284 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.768 2.978 6.137 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.910 3.025 3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.190 4.040 3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.544 3.012 2.483 1.00 0.00 H new ATOM 416 N GLY A 31 8.973 2.145 3.596 1.00 0.00 N ATOM 417 CA GLY A 31 10.422 2.034 3.996 1.00 0.00 C ATOM 418 C GLY A 31 11.212 1.144 3.025 1.00 0.00 C ATOM 419 O GLY A 31 11.347 -0.043 3.250 1.00 0.00 O ATOM 0 H GLY A 31 8.728 2.966 3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.869 3.028 4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.491 1.624 5.004 1.00 0.00 H new ATOM 423 N SER A 32 11.719 1.731 1.957 1.00 0.00 N ATOM 424 CA SER A 32 12.543 0.929 1.007 1.00 0.00 C ATOM 425 C SER A 32 13.744 1.749 0.512 1.00 0.00 C ATOM 426 O SER A 32 13.756 2.244 -0.593 1.00 0.00 O ATOM 427 CB SER A 32 11.675 0.513 -0.179 1.00 0.00 C ATOM 428 OG SER A 32 11.262 -0.807 0.144 1.00 0.00 O ATOM 0 H SER A 32 11.596 2.714 1.712 1.00 0.00 H new ATOM 0 HA SER A 32 12.919 0.043 1.519 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.821 1.179 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.236 0.538 -1.113 1.00 0.00 H new ATOM 0 HG SER A 32 11.144 -0.885 1.114 1.00 0.00 H new ATOM 434 N ASP A 33 14.724 1.880 1.359 1.00 0.00 N ATOM 435 CA ASP A 33 15.957 2.628 0.963 1.00 0.00 C ATOM 436 C ASP A 33 15.606 3.898 0.189 1.00 0.00 C ATOM 437 O ASP A 33 15.872 3.999 -0.992 1.00 0.00 O ATOM 438 CB ASP A 33 16.818 1.723 0.076 1.00 0.00 C ATOM 439 CG ASP A 33 17.667 0.807 0.961 1.00 0.00 C ATOM 440 OD1 ASP A 33 17.057 0.041 1.688 1.00 0.00 O ATOM 441 OD2 ASP A 33 18.877 0.927 0.861 1.00 0.00 O ATOM 0 H ASP A 33 14.729 1.504 2.307 1.00 0.00 H new ATOM 0 HA ASP A 33 16.498 2.914 1.865 1.00 0.00 H new ATOM 0 HB2 ASP A 33 16.183 1.128 -0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 33 17.461 2.327 -0.564 1.00 0.00 H new ATOM 446 N GLY A 34 15.014 4.840 0.865 1.00 0.00 N ATOM 447 CA GLY A 34 14.660 6.117 0.179 1.00 0.00 C ATOM 448 C GLY A 34 13.209 6.082 -0.298 1.00 0.00 C ATOM 449 O GLY A 34 12.730 7.030 -0.891 1.00 0.00 O ATOM 0 H GLY A 34 14.761 4.786 1.852 1.00 0.00 H new ATOM 0 HA2 GLY A 34 14.805 6.955 0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 34 15.325 6.277 -0.670 1.00 0.00 H new ATOM 453 N GLU A 35 12.543 4.984 -0.031 1.00 0.00 N ATOM 454 CA GLU A 35 11.144 4.855 -0.426 1.00 0.00 C ATOM 455 C GLU A 35 10.304 4.453 0.750 1.00 0.00 C ATOM 456 O GLU A 35 10.098 3.291 1.026 1.00 0.00 O ATOM 457 CB GLU A 35 10.992 3.798 -1.450 1.00 0.00 C ATOM 458 CG GLU A 35 11.157 4.409 -2.839 1.00 0.00 C ATOM 459 CD GLU A 35 9.808 4.935 -3.328 1.00 0.00 C ATOM 460 OE1 GLU A 35 9.544 6.092 -3.045 1.00 0.00 O ATOM 461 OE2 GLU A 35 9.115 4.152 -3.956 1.00 0.00 O ATOM 0 H GLU A 35 12.932 4.173 0.450 1.00 0.00 H new ATOM 0 HA GLU A 35 10.824 5.821 -0.818 1.00 0.00 H new ATOM 0 HB2 GLU A 35 11.735 3.016 -1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.012 3.329 -1.361 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.885 5.219 -2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.541 3.662 -3.533 1.00 0.00 H new ATOM 468 N LYS A 36 9.828 5.412 1.381 1.00 0.00 N ATOM 469 CA LYS A 36 8.980 5.176 2.565 1.00 0.00 C ATOM 470 C LYS A 36 7.629 4.637 2.159 1.00 0.00 C ATOM 471 O LYS A 36 6.739 4.530 2.958 1.00 0.00 O ATOM 472 CB LYS A 36 8.806 6.489 3.316 1.00 0.00 C ATOM 473 CG LYS A 36 10.098 7.302 3.170 1.00 0.00 C ATOM 474 CD LYS A 36 10.214 8.318 4.316 1.00 0.00 C ATOM 475 CE LYS A 36 11.624 8.916 4.312 1.00 0.00 C ATOM 476 NZ LYS A 36 12.296 8.656 3.008 1.00 0.00 N ATOM 0 H LYS A 36 9.977 6.393 1.145 1.00 0.00 H new ATOM 0 HA LYS A 36 9.462 4.438 3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.959 7.046 2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.594 6.299 4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.960 6.635 3.177 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.104 7.821 2.211 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.471 9.106 4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.014 7.833 5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.571 9.990 4.493 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.211 8.485 5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 13.159 9.232 2.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.546 7.649 2.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.652 8.905 2.230 1.00 0.00 H new ATOM 490 N ASN A 37 7.549 4.239 0.943 1.00 0.00 N ATOM 491 CA ASN A 37 6.281 3.789 0.383 1.00 0.00 C ATOM 492 C ASN A 37 6.485 3.289 -1.028 1.00 0.00 C ATOM 493 O ASN A 37 6.714 4.058 -1.942 1.00 0.00 O ATOM 494 CB ASN A 37 5.310 4.933 0.363 1.00 0.00 C ATOM 495 CG ASN A 37 3.963 4.344 0.222 1.00 0.00 C ATOM 496 OD1 ASN A 37 2.977 4.872 0.690 1.00 0.00 O ATOM 497 ND2 ASN A 37 3.888 3.230 -0.406 1.00 0.00 N ATOM 0 H ASN A 37 8.337 4.207 0.296 1.00 0.00 H new ATOM 0 HA ASN A 37 5.889 2.979 0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.382 5.518 1.280 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.525 5.609 -0.465 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.985 2.769 -0.521 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.731 2.804 -0.791 1.00 0.00 H new ATOM 504 N GLN A 38 6.396 2.003 -1.168 1.00 0.00 N ATOM 505 CA GLN A 38 6.548 1.388 -2.501 1.00 0.00 C ATOM 506 C GLN A 38 5.292 0.586 -2.819 1.00 0.00 C ATOM 507 O GLN A 38 4.356 0.563 -2.041 1.00 0.00 O ATOM 508 CB GLN A 38 7.768 0.449 -2.465 1.00 0.00 C ATOM 509 CG GLN A 38 8.169 0.033 -3.889 1.00 0.00 C ATOM 510 CD GLN A 38 9.691 -0.133 -3.947 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.210 -1.227 -3.846 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.439 0.926 -4.104 1.00 0.00 N ATOM 0 H GLN A 38 6.223 1.347 -0.406 1.00 0.00 H new ATOM 0 HA GLN A 38 6.692 2.153 -3.264 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.605 0.949 -1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 38 7.536 -0.436 -1.873 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.677 -0.901 -4.162 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.844 0.786 -4.607 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.008 1.847 -4.189 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.454 0.832 -4.141 1.00 0.00 H new ATOM 521 N CYS A 39 5.298 -0.053 -3.939 1.00 0.00 N ATOM 522 CA CYS A 39 4.128 -0.870 -4.331 1.00 0.00 C ATOM 523 C CYS A 39 4.663 -2.153 -4.910 1.00 0.00 C ATOM 524 O CYS A 39 4.649 -2.347 -6.110 1.00 0.00 O ATOM 525 CB CYS A 39 3.320 -0.131 -5.397 1.00 0.00 C ATOM 526 SG CYS A 39 2.604 1.484 -4.973 1.00 0.00 S ATOM 0 H CYS A 39 6.068 -0.047 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 39 3.481 -1.062 -3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.965 0.009 -6.265 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.505 -0.784 -5.708 1.00 0.00 H new ATOM 531 N VAL A 40 5.127 -3.017 -4.052 1.00 0.00 N ATOM 532 CA VAL A 40 5.816 -4.237 -4.579 1.00 0.00 C ATOM 533 C VAL A 40 4.897 -5.464 -4.726 1.00 0.00 C ATOM 534 O VAL A 40 4.238 -5.902 -3.806 1.00 0.00 O ATOM 535 CB VAL A 40 7.008 -4.528 -3.675 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.979 -5.963 -3.117 1.00 0.00 C ATOM 537 CG2 VAL A 40 8.286 -4.339 -4.489 1.00 0.00 C ATOM 0 H VAL A 40 5.065 -2.941 -3.037 1.00 0.00 H new ATOM 0 HA VAL A 40 6.145 -4.030 -5.597 1.00 0.00 H new ATOM 0 HB VAL A 40 6.968 -3.843 -2.828 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.848 -6.123 -2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.069 -6.109 -2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.999 -6.675 -3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.152 -4.543 -3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.283 -5.026 -5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 40 8.336 -3.313 -4.854 1.00 0.00 H new ATOM 547 N THR A 41 4.854 -5.908 -5.948 1.00 0.00 N ATOM 548 CA THR A 41 4.128 -7.167 -6.339 1.00 0.00 C ATOM 549 C THR A 41 3.860 -8.099 -5.158 1.00 0.00 C ATOM 550 O THR A 41 4.631 -8.165 -4.222 1.00 0.00 O ATOM 551 CB THR A 41 4.992 -7.913 -7.356 1.00 0.00 C ATOM 552 OG1 THR A 41 4.118 -8.851 -7.963 1.00 0.00 O ATOM 553 CG2 THR A 41 6.059 -8.761 -6.665 1.00 0.00 C ATOM 0 H THR A 41 5.308 -5.436 -6.730 1.00 0.00 H new ATOM 0 HA THR A 41 3.160 -6.877 -6.747 1.00 0.00 H new ATOM 0 HB THR A 41 5.465 -7.200 -8.031 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.609 -9.369 -8.634 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.656 -9.278 -7.416 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.705 -8.117 -6.068 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.578 -9.493 -6.017 1.00 0.00 H new ATOM 561 N GLY A 42 2.768 -8.824 -5.253 1.00 0.00 N ATOM 562 CA GLY A 42 2.421 -9.793 -4.175 1.00 0.00 C ATOM 563 C GLY A 42 0.941 -9.676 -3.790 1.00 0.00 C ATOM 564 O GLY A 42 0.107 -9.311 -4.596 1.00 0.00 O ATOM 0 H GLY A 42 2.108 -8.783 -6.029 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.635 -10.808 -4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.044 -9.608 -3.300 1.00 0.00 H new ATOM 568 N GLU A 43 0.656 -10.000 -2.563 1.00 0.00 N ATOM 569 CA GLU A 43 -0.732 -9.913 -2.067 1.00 0.00 C ATOM 570 C GLU A 43 -0.694 -9.515 -0.598 1.00 0.00 C ATOM 571 O GLU A 43 -0.216 -10.267 0.229 1.00 0.00 O ATOM 572 CB GLU A 43 -1.407 -11.278 -2.219 1.00 0.00 C ATOM 573 CG GLU A 43 -2.271 -11.276 -3.482 1.00 0.00 C ATOM 574 CD GLU A 43 -2.645 -12.717 -3.836 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.766 -13.491 -2.901 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.788 -12.963 -5.022 1.00 0.00 O ATOM 0 H GLU A 43 1.338 -10.325 -1.878 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.295 -9.173 -2.636 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.654 -12.064 -2.280 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.021 -11.492 -1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.171 -10.683 -3.321 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.729 -10.815 -4.308 1.00 0.00 H new ATOM 583 N GLY A 44 -1.197 -8.345 -0.293 1.00 0.00 N ATOM 584 CA GLY A 44 -1.097 -7.861 1.103 1.00 0.00 C ATOM 585 C GLY A 44 -2.422 -7.965 1.840 1.00 0.00 C ATOM 586 O GLY A 44 -2.916 -9.044 2.102 1.00 0.00 O ATOM 0 H GLY A 44 -1.665 -7.717 -0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.341 -8.440 1.634 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.763 -6.824 1.104 1.00 0.00 H new ATOM 590 N THR A 45 -2.967 -6.833 2.158 1.00 0.00 N ATOM 591 CA THR A 45 -4.217 -6.820 2.933 1.00 0.00 C ATOM 592 C THR A 45 -5.029 -5.534 2.651 1.00 0.00 C ATOM 593 O THR A 45 -4.462 -4.499 2.357 1.00 0.00 O ATOM 594 CB THR A 45 -3.823 -6.871 4.411 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.541 -7.971 4.950 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.305 -5.647 5.212 1.00 0.00 C ATOM 0 H THR A 45 -2.596 -5.915 1.912 1.00 0.00 H new ATOM 0 HA THR A 45 -4.843 -7.669 2.657 1.00 0.00 H new ATOM 0 HB THR A 45 -2.736 -6.925 4.478 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.332 -8.063 5.903 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.993 -5.746 6.252 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.872 -4.741 4.788 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.392 -5.586 5.164 1.00 0.00 H new ATOM 604 N PRO A 46 -6.351 -5.618 2.753 1.00 0.00 N ATOM 605 CA PRO A 46 -7.193 -4.426 2.668 1.00 0.00 C ATOM 606 C PRO A 46 -6.948 -3.521 3.876 1.00 0.00 C ATOM 607 O PRO A 46 -7.377 -3.827 4.972 1.00 0.00 O ATOM 608 CB PRO A 46 -8.637 -4.954 2.711 1.00 0.00 C ATOM 609 CG PRO A 46 -8.562 -6.486 2.970 1.00 0.00 C ATOM 610 CD PRO A 46 -7.084 -6.884 2.920 1.00 0.00 C ATOM 0 HA PRO A 46 -6.985 -3.845 1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.204 -4.458 3.499 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.150 -4.748 1.771 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.994 -6.733 3.940 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.133 -7.031 2.218 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.783 -7.396 3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.887 -7.566 2.093 1.00 0.00 H new ATOM 618 N LYS A 47 -6.256 -2.432 3.660 1.00 0.00 N ATOM 619 CA LYS A 47 -5.973 -1.508 4.795 1.00 0.00 C ATOM 620 C LYS A 47 -7.244 -1.325 5.672 1.00 0.00 C ATOM 621 O LYS A 47 -8.173 -0.659 5.258 1.00 0.00 O ATOM 622 CB LYS A 47 -5.567 -0.145 4.229 1.00 0.00 C ATOM 623 CG LYS A 47 -5.119 0.754 5.385 1.00 0.00 C ATOM 624 CD LYS A 47 -5.955 2.038 5.385 1.00 0.00 C ATOM 625 CE LYS A 47 -5.594 2.883 6.613 1.00 0.00 C ATOM 626 NZ LYS A 47 -4.318 2.417 7.227 1.00 0.00 N ATOM 0 H LYS A 47 -5.879 -2.146 2.756 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.173 -1.926 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.759 -0.262 3.506 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.405 0.309 3.700 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.236 0.231 6.334 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.061 0.996 5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.770 2.605 4.473 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.017 1.793 5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.501 3.930 6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.397 2.825 7.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.035 3.075 7.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.453 1.467 7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.575 2.383 6.500 1.00 0.00 H new ATOM 640 N PRO A 48 -7.276 -1.916 6.876 1.00 0.00 N ATOM 641 CA PRO A 48 -8.466 -1.811 7.723 1.00 0.00 C ATOM 642 C PRO A 48 -8.744 -0.353 8.089 1.00 0.00 C ATOM 643 O PRO A 48 -8.095 0.207 8.950 1.00 0.00 O ATOM 644 CB PRO A 48 -8.139 -2.623 8.988 1.00 0.00 C ATOM 645 CG PRO A 48 -6.699 -3.190 8.823 1.00 0.00 C ATOM 646 CD PRO A 48 -6.164 -2.696 7.470 1.00 0.00 C ATOM 0 HA PRO A 48 -9.355 -2.184 7.214 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -8.203 -1.993 9.875 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -8.857 -3.433 9.120 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -6.057 -2.851 9.636 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -6.709 -4.279 8.857 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -5.275 -2.079 7.599 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -5.882 -3.531 6.829 1.00 0.00 H new ATOM 654 N GLN A 49 -9.704 0.231 7.415 1.00 0.00 N ATOM 655 CA GLN A 49 -10.047 1.654 7.692 1.00 0.00 C ATOM 656 C GLN A 49 -10.007 1.940 9.195 1.00 0.00 C ATOM 657 O GLN A 49 -10.615 1.161 9.910 1.00 0.00 O ATOM 658 CB GLN A 49 -11.455 1.929 7.168 1.00 0.00 C ATOM 659 CG GLN A 49 -11.527 1.540 5.687 1.00 0.00 C ATOM 660 CD GLN A 49 -12.114 0.133 5.555 1.00 0.00 C ATOM 661 OE1 GLN A 49 -11.563 -0.723 4.893 1.00 0.00 O ATOM 662 NE2 GLN A 49 -13.232 -0.146 6.166 1.00 0.00 N ATOM 0 H GLN A 49 -10.262 -0.217 6.688 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.319 2.297 7.197 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -12.187 1.360 7.742 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -11.702 2.983 7.292 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.143 2.255 5.142 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.532 1.573 5.243 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -13.700 0.568 6.724 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -13.638 -1.078 6.086 1.00 0.00 H new TER 671 GLN A 49