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 32 SER OG : rot 140:sc=-0.00997 USER MOD Set 1.2: A 38 GLN : amide:sc= -1.17 K(o=-1.2,f=0.11) USER MOD Single : A 1 VAL N :NH3+ -174:sc= -0.477 (180deg=-0.829) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.946! USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0718! USER MOD Single : A 7 THR OG1 : rot -27:sc= 1.1 USER MOD Single : A 9 SER OG : rot 180:sc= 0.187 USER MOD Single : A 11 GLN : amide:sc= -7.93! C(o=-7.9!,f=-15!) USER MOD Single : A 12 ASN : amide:sc= -2.4 X(o=-2.4,f=-2.9!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.669! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 24 GLN : amide:sc= -3.88! C(o=-3.9!,f=-6.2!) USER MOD Single : A 26 ASN : amide:sc= -6.41! C(o=-6.4!,f=-19!) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= -3.37! (180deg=-3.61!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -15.5! C(o=-16!,f=-8.2!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.374 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -119:sc= 1.17 (180deg=-0.492) USER MOD Single : A 49 GLN : amide:sc= -0.408 X(o=-0.41,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.060 1.647 -5.254 1.00 0.00 N ATOM 2 CA VAL A 1 -14.202 2.056 -3.827 1.00 0.00 C ATOM 3 C VAL A 1 -12.982 2.887 -3.414 1.00 0.00 C ATOM 4 O VAL A 1 -11.937 2.806 -4.028 1.00 0.00 O ATOM 5 CB VAL A 1 -14.315 0.827 -2.915 1.00 0.00 C ATOM 6 CG1 VAL A 1 -15.346 1.108 -1.819 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.778 -0.379 -3.737 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.930 1.171 -5.567 1.00 0.00 H new ATOM 0 H2 VAL A 1 -13.895 2.489 -5.842 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.255 0.995 -5.350 1.00 0.00 H new ATOM 0 HA VAL A 1 -15.111 2.649 -3.723 1.00 0.00 H new ATOM 0 HB VAL A 1 -13.344 0.615 -2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -15.431 0.238 -1.168 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -15.028 1.971 -1.233 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -16.314 1.316 -2.275 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.858 -1.252 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.751 -0.165 -4.180 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.055 -0.579 -4.528 1.00 0.00 H new ATOM 19 N VAL A 2 -13.143 3.668 -2.375 1.00 0.00 N ATOM 20 CA VAL A 2 -12.012 4.535 -1.923 1.00 0.00 C ATOM 21 C VAL A 2 -11.284 3.910 -0.729 1.00 0.00 C ATOM 22 O VAL A 2 -11.736 2.932 -0.163 1.00 0.00 O ATOM 23 CB VAL A 2 -12.585 5.900 -1.505 1.00 0.00 C ATOM 24 CG1 VAL A 2 -11.467 6.955 -1.481 1.00 0.00 C ATOM 25 CG2 VAL A 2 -13.652 6.329 -2.514 1.00 0.00 C ATOM 0 H VAL A 2 -13.999 3.743 -1.825 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.299 4.645 -2.740 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.022 5.814 -0.510 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.882 7.918 -1.184 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.699 6.655 -0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.026 7.041 -2.474 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.061 7.296 -2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.205 6.409 -3.505 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.451 5.588 -2.535 1.00 0.00 H new ATOM 35 N TYR A 3 -10.166 4.492 -0.373 1.00 0.00 N ATOM 36 CA TYR A 3 -9.396 3.980 0.757 1.00 0.00 C ATOM 37 C TYR A 3 -8.859 5.145 1.569 1.00 0.00 C ATOM 38 O TYR A 3 -9.597 5.981 2.048 1.00 0.00 O ATOM 39 CB TYR A 3 -8.246 3.113 0.204 1.00 0.00 C ATOM 40 CG TYR A 3 -8.850 1.830 -0.387 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.359 0.845 0.441 1.00 0.00 C ATOM 42 CD2 TYR A 3 -8.973 1.677 -1.755 1.00 0.00 C ATOM 43 CE1 TYR A 3 -9.991 -0.261 -0.090 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.601 0.568 -2.283 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.118 -0.406 -1.455 1.00 0.00 C ATOM 46 OH TYR A 3 -10.772 -1.499 -1.987 1.00 0.00 O ATOM 0 H TYR A 3 -9.765 5.309 -0.834 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.021 3.372 1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.692 3.659 -0.560 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.539 2.869 0.997 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.261 0.943 1.512 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.574 2.432 -2.416 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.389 -1.019 0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.689 0.462 -3.354 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.768 -1.438 -2.965 1.00 0.00 H new ATOM 56 N THR A 4 -7.605 5.161 1.684 1.00 0.00 N ATOM 57 CA THR A 4 -6.909 6.245 2.450 1.00 0.00 C ATOM 58 C THR A 4 -5.419 5.964 2.451 1.00 0.00 C ATOM 59 O THR A 4 -4.979 4.997 1.874 1.00 0.00 O ATOM 60 CB THR A 4 -7.408 6.287 3.895 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.560 7.213 4.557 1.00 0.00 O ATOM 62 CG2 THR A 4 -7.163 4.961 4.605 1.00 0.00 C ATOM 0 H THR A 4 -6.984 4.461 1.279 1.00 0.00 H new ATOM 0 HA THR A 4 -7.118 7.204 1.977 1.00 0.00 H new ATOM 0 HB THR A 4 -8.471 6.527 3.907 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.829 7.289 5.496 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.529 5.024 5.630 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.690 4.164 4.080 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.095 4.745 4.614 1.00 0.00 H new ATOM 70 N ASP A 5 -4.674 6.793 3.116 1.00 0.00 N ATOM 71 CA ASP A 5 -3.209 6.607 3.110 1.00 0.00 C ATOM 72 C ASP A 5 -2.785 5.523 4.069 1.00 0.00 C ATOM 73 O ASP A 5 -3.215 5.473 5.205 1.00 0.00 O ATOM 74 CB ASP A 5 -2.561 7.882 3.536 1.00 0.00 C ATOM 75 CG ASP A 5 -3.550 9.039 3.381 1.00 0.00 C ATOM 76 OD1 ASP A 5 -3.587 9.578 2.287 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.207 9.323 4.368 1.00 0.00 O ATOM 0 H ASP A 5 -5.016 7.586 3.659 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.908 6.322 2.102 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.234 7.806 4.573 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.671 8.068 2.934 1.00 0.00 H new ATOM 82 N CYS A 6 -1.951 4.681 3.584 1.00 0.00 N ATOM 83 CA CYS A 6 -1.408 3.579 4.480 1.00 0.00 C ATOM 84 C CYS A 6 -0.981 4.126 5.810 1.00 0.00 C ATOM 85 O CYS A 6 -0.894 5.317 6.031 1.00 0.00 O ATOM 86 CB CYS A 6 -0.141 2.929 3.905 1.00 0.00 C ATOM 87 SG CYS A 6 -0.268 1.967 2.404 1.00 0.00 S ATOM 0 H CYS A 6 -1.606 4.680 2.624 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.222 2.859 4.563 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.585 3.723 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.277 2.282 4.677 1.00 0.00 H new ATOM 92 N THR A 7 -0.731 3.211 6.658 1.00 0.00 N ATOM 93 CA THR A 7 -0.150 3.525 7.971 1.00 0.00 C ATOM 94 C THR A 7 0.564 2.284 8.443 1.00 0.00 C ATOM 95 O THR A 7 0.882 2.128 9.607 1.00 0.00 O ATOM 96 CB THR A 7 -1.251 3.919 8.959 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.579 4.122 10.196 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.213 2.754 9.213 1.00 0.00 C ATOM 0 H THR A 7 -0.908 2.219 6.499 1.00 0.00 H new ATOM 0 HA THR A 7 0.541 4.365 7.901 1.00 0.00 H new ATOM 0 HB THR A 7 -1.804 4.777 8.576 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.238 3.581 10.217 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.983 3.065 9.919 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.680 2.456 8.274 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.661 1.910 9.627 1.00 0.00 H new ATOM 106 N GLU A 8 0.804 1.424 7.498 1.00 0.00 N ATOM 107 CA GLU A 8 1.464 0.122 7.830 1.00 0.00 C ATOM 108 C GLU A 8 1.935 -0.597 6.552 1.00 0.00 C ATOM 109 O GLU A 8 1.150 -0.843 5.659 1.00 0.00 O ATOM 110 CB GLU A 8 0.436 -0.752 8.580 1.00 0.00 C ATOM 111 CG GLU A 8 0.609 -2.233 8.207 1.00 0.00 C ATOM 112 CD GLU A 8 -0.192 -3.089 9.189 1.00 0.00 C ATOM 113 OE1 GLU A 8 -1.361 -3.292 8.902 1.00 0.00 O ATOM 114 OE2 GLU A 8 0.409 -3.497 10.169 1.00 0.00 O ATOM 0 H GLU A 8 0.576 1.559 6.513 1.00 0.00 H new ATOM 0 HA GLU A 8 2.342 0.301 8.450 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.559 -0.626 9.656 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.575 -0.425 8.335 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.265 -2.407 7.188 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.663 -2.509 8.239 1.00 0.00 H new ATOM 121 N SER A 9 3.204 -0.918 6.487 1.00 0.00 N ATOM 122 CA SER A 9 3.706 -1.648 5.337 1.00 0.00 C ATOM 123 C SER A 9 2.916 -2.928 5.162 1.00 0.00 C ATOM 124 O SER A 9 2.404 -3.483 6.115 1.00 0.00 O ATOM 125 CB SER A 9 5.155 -1.991 5.625 1.00 0.00 C ATOM 126 OG SER A 9 5.521 -1.101 6.667 1.00 0.00 O ATOM 0 H SER A 9 3.900 -0.693 7.198 1.00 0.00 H new ATOM 0 HA SER A 9 3.614 -1.052 4.429 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.265 -3.031 5.932 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.781 -1.851 4.743 1.00 0.00 H new ATOM 0 HG SER A 9 6.455 -1.258 6.919 1.00 0.00 H new ATOM 132 N GLY A 10 2.833 -3.369 3.961 1.00 0.00 N ATOM 133 CA GLY A 10 2.090 -4.630 3.706 1.00 0.00 C ATOM 134 C GLY A 10 0.619 -4.351 3.374 1.00 0.00 C ATOM 135 O GLY A 10 -0.063 -5.208 2.848 1.00 0.00 O ATOM 0 H GLY A 10 3.241 -2.923 3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.556 -5.169 2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.151 -5.275 4.583 1.00 0.00 H new ATOM 139 N GLN A 11 0.149 -3.164 3.678 1.00 0.00 N ATOM 140 CA GLN A 11 -1.273 -2.863 3.340 1.00 0.00 C ATOM 141 C GLN A 11 -1.405 -3.005 1.836 1.00 0.00 C ATOM 142 O GLN A 11 -0.425 -3.302 1.181 1.00 0.00 O ATOM 143 CB GLN A 11 -1.620 -1.442 3.789 1.00 0.00 C ATOM 144 CG GLN A 11 -2.118 -1.493 5.238 1.00 0.00 C ATOM 145 CD GLN A 11 -1.824 -0.162 5.933 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.819 0.472 5.691 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.676 0.294 6.806 1.00 0.00 N ATOM 0 H GLN A 11 0.671 -2.414 4.131 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.959 -3.542 3.846 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.745 -0.797 3.713 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.386 -1.017 3.141 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.189 -1.695 5.257 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.630 -2.308 5.772 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.524 -0.233 7.015 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.496 1.179 7.281 1.00 0.00 H new ATOM 156 N ASN A 12 -2.572 -2.807 1.276 1.00 0.00 N ATOM 157 CA ASN A 12 -2.622 -3.023 -0.190 1.00 0.00 C ATOM 158 C ASN A 12 -3.820 -2.378 -0.911 1.00 0.00 C ATOM 159 O ASN A 12 -4.208 -2.810 -1.977 1.00 0.00 O ATOM 160 CB ASN A 12 -2.582 -4.531 -0.432 1.00 0.00 C ATOM 161 CG ASN A 12 -3.958 -5.050 -0.785 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.918 -4.863 -0.064 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.094 -5.706 -1.886 1.00 0.00 N ATOM 0 H ASN A 12 -3.436 -2.524 1.738 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.760 -2.516 -0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.884 -4.757 -1.238 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.214 -5.038 0.460 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.009 -6.069 -2.154 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.287 -5.862 -2.490 1.00 0.00 H new ATOM 170 N LEU A 13 -4.349 -1.360 -0.360 1.00 0.00 N ATOM 171 CA LEU A 13 -5.373 -0.612 -1.077 1.00 0.00 C ATOM 172 C LEU A 13 -5.253 0.834 -0.675 1.00 0.00 C ATOM 173 O LEU A 13 -6.209 1.586 -0.716 1.00 0.00 O ATOM 174 CB LEU A 13 -6.785 -1.121 -0.720 1.00 0.00 C ATOM 175 CG LEU A 13 -7.103 -2.422 -1.488 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.364 -3.093 -0.880 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.335 -2.120 -2.994 1.00 0.00 C ATOM 0 H LEU A 13 -4.115 -1.007 0.568 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.229 -0.739 -2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.853 -1.300 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.525 -0.358 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.255 -3.101 -1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.586 -4.011 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.181 -3.328 0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.211 -2.412 -0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.558 -3.048 -3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.173 -1.431 -3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.437 -1.669 -3.417 1.00 0.00 H new ATOM 189 N CYS A 14 -4.063 1.194 -0.294 1.00 0.00 N ATOM 190 CA CYS A 14 -3.835 2.591 0.172 1.00 0.00 C ATOM 191 C CYS A 14 -3.044 3.372 -0.820 1.00 0.00 C ATOM 192 O CYS A 14 -2.544 2.853 -1.780 1.00 0.00 O ATOM 193 CB CYS A 14 -3.006 2.613 1.430 1.00 0.00 C ATOM 194 SG CYS A 14 -1.310 3.172 1.218 1.00 0.00 S ATOM 0 H CYS A 14 -3.242 0.589 -0.284 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.827 3.017 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.496 3.259 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.991 1.609 1.854 1.00 0.00 H new ATOM 199 N LEU A 15 -2.868 4.594 -0.472 1.00 0.00 N ATOM 200 CA LEU A 15 -2.125 5.535 -1.322 1.00 0.00 C ATOM 201 C LEU A 15 -0.696 5.296 -1.096 1.00 0.00 C ATOM 202 O LEU A 15 0.022 6.081 -0.500 1.00 0.00 O ATOM 203 CB LEU A 15 -2.491 6.930 -0.930 1.00 0.00 C ATOM 204 CG LEU A 15 -3.968 6.945 -0.642 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.423 8.379 -0.488 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.733 6.291 -1.806 1.00 0.00 C ATOM 0 H LEU A 15 -3.220 4.996 0.397 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.363 5.397 -2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.926 7.243 -0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.249 7.629 -1.730 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.167 6.389 0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.493 8.401 -0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.883 8.846 0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.222 8.925 -1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.802 6.305 -1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.540 6.844 -2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.400 5.260 -1.927 1.00 0.00 H new ATOM 218 N CYS A 16 -0.316 4.220 -1.579 1.00 0.00 N ATOM 219 CA CYS A 16 1.048 3.763 -1.331 1.00 0.00 C ATOM 220 C CYS A 16 2.043 4.586 -2.140 1.00 0.00 C ATOM 221 O CYS A 16 2.872 5.271 -1.582 1.00 0.00 O ATOM 222 CB CYS A 16 1.084 2.304 -1.690 1.00 0.00 C ATOM 223 SG CYS A 16 -0.197 1.282 -0.892 1.00 0.00 S ATOM 0 H CYS A 16 -0.888 3.601 -2.154 1.00 0.00 H new ATOM 0 HA CYS A 16 1.334 3.894 -0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.982 2.209 -2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.063 1.904 -1.426 1.00 0.00 H new ATOM 228 N GLU A 17 1.940 4.538 -3.429 1.00 0.00 N ATOM 229 CA GLU A 17 2.875 5.360 -4.235 1.00 0.00 C ATOM 230 C GLU A 17 2.298 6.773 -4.408 1.00 0.00 C ATOM 231 O GLU A 17 1.584 7.047 -5.356 1.00 0.00 O ATOM 232 CB GLU A 17 3.054 4.717 -5.621 1.00 0.00 C ATOM 233 CG GLU A 17 4.425 4.027 -5.716 1.00 0.00 C ATOM 234 CD GLU A 17 5.479 5.061 -6.123 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.347 6.181 -5.655 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.352 4.673 -6.882 1.00 0.00 O ATOM 0 H GLU A 17 1.266 3.980 -3.953 1.00 0.00 H new ATOM 0 HA GLU A 17 3.837 5.417 -3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.261 3.991 -5.798 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.968 5.478 -6.396 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.688 3.579 -4.758 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.389 3.219 -6.446 1.00 0.00 H new ATOM 243 N GLY A 18 2.607 7.640 -3.482 1.00 0.00 N ATOM 244 CA GLY A 18 2.104 9.042 -3.591 1.00 0.00 C ATOM 245 C GLY A 18 0.603 9.117 -3.277 1.00 0.00 C ATOM 246 O GLY A 18 0.204 9.027 -2.132 1.00 0.00 O ATOM 0 H GLY A 18 3.180 7.442 -2.662 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.655 9.684 -2.903 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.288 9.420 -4.597 1.00 0.00 H new ATOM 250 N SER A 19 -0.191 9.283 -4.310 1.00 0.00 N ATOM 251 CA SER A 19 -1.659 9.410 -4.114 1.00 0.00 C ATOM 252 C SER A 19 -2.380 8.278 -4.791 1.00 0.00 C ATOM 253 O SER A 19 -3.586 8.149 -4.729 1.00 0.00 O ATOM 254 CB SER A 19 -2.101 10.707 -4.739 1.00 0.00 C ATOM 255 OG SER A 19 -3.073 10.322 -5.701 1.00 0.00 O ATOM 0 H SER A 19 0.122 9.335 -5.279 1.00 0.00 H new ATOM 0 HA SER A 19 -1.888 9.386 -3.049 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.524 11.383 -3.995 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.265 11.229 -5.205 1.00 0.00 H new ATOM 0 HG SER A 19 -3.800 9.839 -5.256 1.00 0.00 H new ATOM 261 N ASN A 20 -1.615 7.503 -5.412 1.00 0.00 N ATOM 262 CA ASN A 20 -2.169 6.345 -6.173 1.00 0.00 C ATOM 263 C ASN A 20 -2.336 5.122 -5.281 1.00 0.00 C ATOM 264 O ASN A 20 -1.489 4.826 -4.433 1.00 0.00 O ATOM 265 CB ASN A 20 -1.211 5.993 -7.303 1.00 0.00 C ATOM 266 CG ASN A 20 -1.853 6.345 -8.644 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.878 5.812 -9.014 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.281 7.237 -9.403 1.00 0.00 N ATOM 0 H ASN A 20 -0.600 7.596 -5.446 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.147 6.629 -6.561 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.274 6.537 -7.182 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.969 4.931 -7.271 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.695 7.483 -10.302 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.419 7.689 -9.098 1.00 0.00 H new ATOM 275 N VAL A 21 -3.420 4.418 -5.473 1.00 0.00 N ATOM 276 CA VAL A 21 -3.586 3.203 -4.689 1.00 0.00 C ATOM 277 C VAL A 21 -2.759 2.101 -5.297 1.00 0.00 C ATOM 278 O VAL A 21 -2.508 2.078 -6.484 1.00 0.00 O ATOM 279 CB VAL A 21 -5.033 2.746 -4.622 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.078 1.307 -4.058 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.810 3.646 -3.679 1.00 0.00 C ATOM 0 H VAL A 21 -4.171 4.640 -6.127 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.259 3.427 -3.674 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.469 2.785 -5.620 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.113 0.969 -4.006 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.512 0.643 -4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.641 1.294 -3.060 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.848 3.316 -3.633 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.369 3.597 -2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.772 4.673 -4.042 1.00 0.00 H new ATOM 291 N CYS A 22 -2.351 1.223 -4.474 1.00 0.00 N ATOM 292 CA CYS A 22 -1.561 0.066 -4.959 1.00 0.00 C ATOM 293 C CYS A 22 -2.011 -1.150 -4.203 1.00 0.00 C ATOM 294 O CYS A 22 -2.973 -1.075 -3.461 1.00 0.00 O ATOM 295 CB CYS A 22 -0.097 0.300 -4.629 1.00 0.00 C ATOM 296 SG CYS A 22 0.779 1.641 -5.473 1.00 0.00 S ATOM 0 H CYS A 22 -2.524 1.241 -3.469 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.695 -0.061 -6.033 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.024 0.481 -3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.440 -0.626 -4.833 1.00 0.00 H new ATOM 301 N GLY A 23 -1.343 -2.258 -4.399 1.00 0.00 N ATOM 302 CA GLY A 23 -1.670 -3.406 -3.546 1.00 0.00 C ATOM 303 C GLY A 23 -2.524 -4.460 -4.221 1.00 0.00 C ATOM 304 O GLY A 23 -2.232 -5.621 -4.139 1.00 0.00 O ATOM 0 H GLY A 23 -0.610 -2.403 -5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.743 -3.868 -3.208 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.190 -3.048 -2.658 1.00 0.00 H new ATOM 308 N GLN A 24 -3.587 -4.072 -4.830 1.00 0.00 N ATOM 309 CA GLN A 24 -4.415 -5.094 -5.454 1.00 0.00 C ATOM 310 C GLN A 24 -3.635 -5.770 -6.559 1.00 0.00 C ATOM 311 O GLN A 24 -3.282 -5.160 -7.548 1.00 0.00 O ATOM 312 CB GLN A 24 -5.699 -4.452 -5.966 1.00 0.00 C ATOM 313 CG GLN A 24 -6.394 -5.414 -6.921 1.00 0.00 C ATOM 314 CD GLN A 24 -5.824 -5.251 -8.335 1.00 0.00 C ATOM 315 OE1 GLN A 24 -5.332 -4.207 -8.704 1.00 0.00 O ATOM 316 NE2 GLN A 24 -5.877 -6.266 -9.156 1.00 0.00 N ATOM 0 H GLN A 24 -3.911 -3.109 -4.920 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.690 -5.861 -4.730 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.357 -4.211 -5.131 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.473 -3.515 -6.475 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.257 -6.440 -6.581 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.467 -5.221 -6.928 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.290 -7.147 -8.851 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.505 -6.177 -10.102 1.00 0.00 H new ATOM 325 N GLY A 25 -3.382 -7.033 -6.358 1.00 0.00 N ATOM 326 CA GLY A 25 -2.513 -7.758 -7.302 1.00 0.00 C ATOM 327 C GLY A 25 -1.080 -7.448 -6.907 1.00 0.00 C ATOM 328 O GLY A 25 -0.139 -8.052 -7.386 1.00 0.00 O ATOM 0 H GLY A 25 -3.742 -7.586 -5.581 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.703 -8.830 -7.257 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.708 -7.443 -8.327 1.00 0.00 H new ATOM 332 N ASN A 26 -0.963 -6.487 -6.017 1.00 0.00 N ATOM 333 CA ASN A 26 0.374 -6.066 -5.536 1.00 0.00 C ATOM 334 C ASN A 26 0.435 -6.019 -3.995 1.00 0.00 C ATOM 335 O ASN A 26 -0.377 -6.596 -3.315 1.00 0.00 O ATOM 336 CB ASN A 26 0.617 -4.665 -6.094 1.00 0.00 C ATOM 337 CG ASN A 26 -0.609 -4.225 -6.902 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.469 -3.522 -6.421 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.715 -4.613 -8.142 1.00 0.00 N ATOM 0 H ASN A 26 -1.747 -5.980 -5.607 1.00 0.00 H new ATOM 0 HA ASN A 26 1.129 -6.778 -5.868 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.802 -3.964 -5.280 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.505 -4.661 -6.726 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.519 -4.324 -8.700 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.006 -5.205 -8.554 1.00 0.00 H new ATOM 346 N LYS A 27 1.432 -5.359 -3.485 1.00 0.00 N ATOM 347 CA LYS A 27 1.518 -5.173 -2.008 1.00 0.00 C ATOM 348 C LYS A 27 2.404 -3.971 -1.708 1.00 0.00 C ATOM 349 O LYS A 27 3.465 -3.810 -2.283 1.00 0.00 O ATOM 350 CB LYS A 27 2.072 -6.442 -1.319 1.00 0.00 C ATOM 351 CG LYS A 27 3.589 -6.344 -1.145 1.00 0.00 C ATOM 352 CD LYS A 27 4.148 -7.731 -0.787 1.00 0.00 C ATOM 353 CE LYS A 27 5.182 -7.605 0.344 1.00 0.00 C ATOM 354 NZ LYS A 27 4.496 -7.569 1.666 1.00 0.00 N ATOM 0 H LYS A 27 2.191 -4.940 -4.022 1.00 0.00 H new ATOM 0 HA LYS A 27 0.518 -4.996 -1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.597 -6.571 -0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.825 -7.322 -1.913 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.049 -5.979 -2.063 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.831 -5.627 -0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.337 -8.390 -0.478 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.610 -8.184 -1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.875 -8.446 0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.772 -6.699 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.206 -7.518 2.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.878 -6.734 1.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.925 -8.430 1.784 1.00 0.00 H new ATOM 368 N CYS A 28 1.943 -3.131 -0.845 1.00 0.00 N ATOM 369 CA CYS A 28 2.729 -1.956 -0.510 1.00 0.00 C ATOM 370 C CYS A 28 3.638 -2.231 0.639 1.00 0.00 C ATOM 371 O CYS A 28 3.353 -3.047 1.487 1.00 0.00 O ATOM 372 CB CYS A 28 1.791 -0.868 -0.126 1.00 0.00 C ATOM 373 SG CYS A 28 0.354 -0.633 -1.191 1.00 0.00 S ATOM 0 H CYS A 28 1.050 -3.217 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 28 3.335 -1.674 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.437 -1.064 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.349 0.068 -0.094 1.00 0.00 H new ATOM 378 N ILE A 29 4.725 -1.558 0.630 1.00 0.00 N ATOM 379 CA ILE A 29 5.706 -1.736 1.750 1.00 0.00 C ATOM 380 C ILE A 29 6.322 -0.391 2.153 1.00 0.00 C ATOM 381 O ILE A 29 7.071 0.193 1.397 1.00 0.00 O ATOM 382 CB ILE A 29 6.825 -2.666 1.283 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.277 -4.060 0.902 1.00 0.00 C ATOM 384 CG2 ILE A 29 7.870 -2.815 2.388 1.00 0.00 C ATOM 385 CD1 ILE A 29 5.758 -4.817 2.145 1.00 0.00 C ATOM 0 H ILE A 29 4.997 -0.890 -0.091 1.00 0.00 H new ATOM 0 HA ILE A 29 5.184 -2.157 2.609 1.00 0.00 H new ATOM 0 HB ILE A 29 7.281 -2.224 0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.470 -3.951 0.177 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.062 -4.643 0.420 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.665 -3.479 2.050 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.290 -1.838 2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.401 -3.235 3.278 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.379 -5.794 1.844 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.572 -4.947 2.858 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.956 -4.245 2.611 1.00 0.00 H new ATOM 397 N LEU A 30 6.002 0.086 3.344 1.00 0.00 N ATOM 398 CA LEU A 30 6.620 1.379 3.782 1.00 0.00 C ATOM 399 C LEU A 30 8.066 1.131 4.187 1.00 0.00 C ATOM 400 O LEU A 30 8.353 0.272 4.998 1.00 0.00 O ATOM 401 CB LEU A 30 5.832 1.985 4.956 1.00 0.00 C ATOM 402 CG LEU A 30 4.326 2.018 4.602 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.483 2.035 5.894 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.003 3.269 3.766 1.00 0.00 C ATOM 0 H LEU A 30 5.362 -0.351 4.007 1.00 0.00 H new ATOM 0 HA LEU A 30 6.591 2.088 2.955 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.992 1.395 5.859 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.189 2.993 5.167 1.00 0.00 H new ATOM 0 HG LEU A 30 4.085 1.127 4.022 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.424 2.058 5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.695 1.140 6.479 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.734 2.919 6.480 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.940 3.280 3.524 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.254 4.163 4.337 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.585 3.251 2.845 1.00 0.00 H new ATOM 416 N GLY A 31 8.953 1.891 3.611 1.00 0.00 N ATOM 417 CA GLY A 31 10.402 1.655 3.904 1.00 0.00 C ATOM 418 C GLY A 31 10.923 0.487 3.059 1.00 0.00 C ATOM 419 O GLY A 31 11.016 -0.625 3.538 1.00 0.00 O ATOM 0 H GLY A 31 8.749 2.651 2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.977 2.556 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.537 1.437 4.963 1.00 0.00 H new ATOM 423 N SER A 32 11.245 0.763 1.811 1.00 0.00 N ATOM 424 CA SER A 32 11.759 -0.314 0.926 1.00 0.00 C ATOM 425 C SER A 32 13.011 0.182 0.194 1.00 0.00 C ATOM 426 O SER A 32 12.963 0.612 -0.938 1.00 0.00 O ATOM 427 CB SER A 32 10.667 -0.699 -0.074 1.00 0.00 C ATOM 428 OG SER A 32 10.512 -2.100 0.100 1.00 0.00 O ATOM 0 H SER A 32 11.171 1.684 1.379 1.00 0.00 H new ATOM 0 HA SER A 32 12.026 -1.191 1.515 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.737 -0.168 0.128 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.959 -0.455 -1.095 1.00 0.00 H new ATOM 0 HG SER A 32 9.561 -2.332 0.057 1.00 0.00 H new ATOM 434 N ASP A 33 14.097 0.151 0.897 1.00 0.00 N ATOM 435 CA ASP A 33 15.396 0.561 0.287 1.00 0.00 C ATOM 436 C ASP A 33 15.233 1.814 -0.572 1.00 0.00 C ATOM 437 O ASP A 33 15.360 1.760 -1.780 1.00 0.00 O ATOM 438 CB ASP A 33 15.910 -0.584 -0.589 1.00 0.00 C ATOM 439 CG ASP A 33 16.117 -1.829 0.275 1.00 0.00 C ATOM 440 OD1 ASP A 33 15.256 -2.061 1.107 1.00 0.00 O ATOM 441 OD2 ASP A 33 17.130 -2.475 0.057 1.00 0.00 O ATOM 0 H ASP A 33 14.149 -0.141 1.873 1.00 0.00 H new ATOM 0 HA ASP A 33 16.102 0.784 1.087 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.197 -0.795 -1.386 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.847 -0.299 -1.067 1.00 0.00 H new ATOM 446 N GLY A 34 14.944 2.914 0.062 1.00 0.00 N ATOM 447 CA GLY A 34 14.786 4.178 -0.708 1.00 0.00 C ATOM 448 C GLY A 34 13.313 4.440 -1.039 1.00 0.00 C ATOM 449 O GLY A 34 12.997 5.398 -1.722 1.00 0.00 O ATOM 0 H GLY A 34 14.811 2.994 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 34 15.186 5.012 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 34 15.365 4.121 -1.630 1.00 0.00 H new ATOM 453 N GLU A 35 12.444 3.584 -0.551 1.00 0.00 N ATOM 454 CA GLU A 35 11.017 3.763 -0.806 1.00 0.00 C ATOM 455 C GLU A 35 10.221 3.634 0.457 1.00 0.00 C ATOM 456 O GLU A 35 9.832 2.564 0.870 1.00 0.00 O ATOM 457 CB GLU A 35 10.525 2.724 -1.732 1.00 0.00 C ATOM 458 CG GLU A 35 10.674 3.215 -3.166 1.00 0.00 C ATOM 459 CD GLU A 35 9.442 4.039 -3.559 1.00 0.00 C ATOM 460 OE1 GLU A 35 9.145 4.962 -2.814 1.00 0.00 O ATOM 461 OE2 GLU A 35 8.869 3.703 -4.581 1.00 0.00 O ATOM 0 H GLU A 35 12.685 2.770 0.015 1.00 0.00 H new ATOM 0 HA GLU A 35 10.894 4.759 -1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 35 11.087 1.800 -1.592 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.480 2.497 -1.520 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.575 3.821 -3.262 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.787 2.367 -3.841 1.00 0.00 H new ATOM 468 N LYS A 36 9.973 4.727 0.999 1.00 0.00 N ATOM 469 CA LYS A 36 9.178 4.786 2.250 1.00 0.00 C ATOM 470 C LYS A 36 7.743 4.342 2.009 1.00 0.00 C ATOM 471 O LYS A 36 6.921 4.402 2.888 1.00 0.00 O ATOM 472 CB LYS A 36 9.191 6.216 2.787 1.00 0.00 C ATOM 473 CG LYS A 36 8.778 7.160 1.668 1.00 0.00 C ATOM 474 CD LYS A 36 8.830 8.604 2.174 1.00 0.00 C ATOM 475 CE LYS A 36 7.887 9.464 1.331 1.00 0.00 C ATOM 476 NZ LYS A 36 8.406 10.856 1.221 1.00 0.00 N ATOM 0 H LYS A 36 10.282 5.632 0.643 1.00 0.00 H new ATOM 0 HA LYS A 36 9.625 4.109 2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.508 6.309 3.631 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.185 6.474 3.151 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.442 7.039 0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.771 6.919 1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.539 8.645 3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.848 8.988 2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.781 9.030 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.895 9.474 1.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.753 11.425 0.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.485 11.273 2.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.343 10.842 0.770 1.00 0.00 H new ATOM 490 N ASN A 37 7.513 3.833 0.847 1.00 0.00 N ATOM 491 CA ASN A 37 6.161 3.445 0.436 1.00 0.00 C ATOM 492 C ASN A 37 6.203 2.854 -0.962 1.00 0.00 C ATOM 493 O ASN A 37 5.726 3.442 -1.912 1.00 0.00 O ATOM 494 CB ASN A 37 5.251 4.646 0.441 1.00 0.00 C ATOM 495 CG ASN A 37 3.873 4.106 0.485 1.00 0.00 C ATOM 496 OD1 ASN A 37 2.966 4.674 1.059 1.00 0.00 O ATOM 497 ND2 ASN A 37 3.688 2.987 -0.110 1.00 0.00 N ATOM 0 H ASN A 37 8.233 3.666 0.144 1.00 0.00 H new ATOM 0 HA ASN A 37 5.779 2.704 1.138 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.449 5.283 1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.404 5.256 -0.449 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.764 2.555 -0.108 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.465 2.528 -0.586 1.00 0.00 H new ATOM 504 N GLN A 38 6.769 1.701 -1.058 1.00 0.00 N ATOM 505 CA GLN A 38 6.840 1.038 -2.374 1.00 0.00 C ATOM 506 C GLN A 38 5.500 0.388 -2.688 1.00 0.00 C ATOM 507 O GLN A 38 4.618 0.338 -1.853 1.00 0.00 O ATOM 508 CB GLN A 38 7.925 -0.047 -2.323 1.00 0.00 C ATOM 509 CG GLN A 38 8.204 -0.583 -3.735 1.00 0.00 C ATOM 510 CD GLN A 38 9.557 -1.298 -3.745 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.341 -1.158 -4.663 1.00 0.00 O ATOM 512 NE2 GLN A 38 9.866 -2.076 -2.745 1.00 0.00 N ATOM 0 H GLN A 38 7.187 1.186 -0.283 1.00 0.00 H new ATOM 0 HA GLN A 38 7.078 1.771 -3.145 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.840 0.363 -1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 38 7.605 -0.862 -1.673 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.414 -1.270 -4.038 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.207 0.236 -4.454 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.212 -2.197 -1.972 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.762 -2.563 -2.736 1.00 0.00 H new ATOM 521 N CYS A 39 5.385 -0.105 -3.875 1.00 0.00 N ATOM 522 CA CYS A 39 4.141 -0.800 -4.284 1.00 0.00 C ATOM 523 C CYS A 39 4.561 -2.064 -4.972 1.00 0.00 C ATOM 524 O CYS A 39 4.295 -2.257 -6.143 1.00 0.00 O ATOM 525 CB CYS A 39 3.370 0.065 -5.273 1.00 0.00 C ATOM 526 SG CYS A 39 2.637 1.599 -4.662 1.00 0.00 S ATOM 0 H CYS A 39 6.108 -0.058 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 39 3.505 -1.001 -3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.044 0.319 -6.091 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.570 -0.543 -5.696 1.00 0.00 H new ATOM 531 N VAL A 40 5.216 -2.908 -4.245 1.00 0.00 N ATOM 532 CA VAL A 40 5.812 -4.089 -4.918 1.00 0.00 C ATOM 533 C VAL A 40 4.774 -5.180 -5.182 1.00 0.00 C ATOM 534 O VAL A 40 3.958 -5.503 -4.346 1.00 0.00 O ATOM 535 CB VAL A 40 6.975 -4.602 -4.078 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.863 -6.115 -3.817 1.00 0.00 C ATOM 537 CG2 VAL A 40 8.269 -4.339 -4.846 1.00 0.00 C ATOM 0 H VAL A 40 5.365 -2.840 -3.238 1.00 0.00 H new ATOM 0 HA VAL A 40 6.185 -3.789 -5.897 1.00 0.00 H new ATOM 0 HB VAL A 40 6.963 -4.087 -3.117 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.710 -6.444 -3.215 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.936 -6.325 -3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.864 -6.649 -4.767 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.117 -4.698 -4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.238 -4.862 -5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 40 8.377 -3.269 -5.021 1.00 0.00 H new ATOM 547 N THR A 41 4.851 -5.699 -6.366 1.00 0.00 N ATOM 548 CA THR A 41 3.929 -6.790 -6.794 1.00 0.00 C ATOM 549 C THR A 41 3.669 -7.780 -5.653 1.00 0.00 C ATOM 550 O THR A 41 4.380 -7.797 -4.668 1.00 0.00 O ATOM 551 CB THR A 41 4.570 -7.538 -7.969 1.00 0.00 C ATOM 552 OG1 THR A 41 3.639 -8.554 -8.313 1.00 0.00 O ATOM 553 CG2 THR A 41 5.828 -8.286 -7.532 1.00 0.00 C ATOM 0 H THR A 41 5.526 -5.411 -7.074 1.00 0.00 H new ATOM 0 HA THR A 41 2.976 -6.348 -7.085 1.00 0.00 H new ATOM 0 HB THR A 41 4.815 -6.834 -8.764 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.987 -9.075 -9.066 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.258 -8.806 -8.388 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.554 -7.576 -7.136 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.571 -9.011 -6.760 1.00 0.00 H new ATOM 561 N GLY A 42 2.649 -8.593 -5.825 1.00 0.00 N ATOM 562 CA GLY A 42 2.309 -9.604 -4.775 1.00 0.00 C ATOM 563 C GLY A 42 0.908 -9.346 -4.212 1.00 0.00 C ATOM 564 O GLY A 42 0.052 -8.812 -4.891 1.00 0.00 O ATOM 0 H GLY A 42 2.042 -8.598 -6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.357 -10.607 -5.199 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.043 -9.562 -3.971 1.00 0.00 H new ATOM 568 N GLU A 43 0.707 -9.730 -2.979 1.00 0.00 N ATOM 569 CA GLU A 43 -0.613 -9.522 -2.342 1.00 0.00 C ATOM 570 C GLU A 43 -0.418 -9.159 -0.867 1.00 0.00 C ATOM 571 O GLU A 43 0.221 -9.886 -0.133 1.00 0.00 O ATOM 572 CB GLU A 43 -1.434 -10.819 -2.456 1.00 0.00 C ATOM 573 CG GLU A 43 -2.925 -10.535 -2.202 1.00 0.00 C ATOM 574 CD GLU A 43 -3.191 -10.562 -0.697 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.794 -11.545 -0.095 1.00 0.00 O ATOM 576 OE2 GLU A 43 -3.784 -9.599 -0.232 1.00 0.00 O ATOM 0 H GLU A 43 1.407 -10.180 -2.389 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.142 -8.710 -2.841 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.304 -11.253 -3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.069 -11.552 -1.736 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.198 -9.564 -2.615 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.541 -11.280 -2.706 1.00 0.00 H new ATOM 583 N GLY A 44 -0.970 -8.036 -0.463 1.00 0.00 N ATOM 584 CA GLY A 44 -0.790 -7.596 0.941 1.00 0.00 C ATOM 585 C GLY A 44 -2.073 -7.794 1.738 1.00 0.00 C ATOM 586 O GLY A 44 -2.500 -8.905 1.980 1.00 0.00 O ATOM 0 H GLY A 44 -1.531 -7.416 -1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.021 -8.160 1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.501 -6.545 0.963 1.00 0.00 H new ATOM 590 N THR A 45 -2.655 -6.705 2.131 1.00 0.00 N ATOM 591 CA THR A 45 -3.898 -6.785 2.915 1.00 0.00 C ATOM 592 C THR A 45 -4.762 -5.516 2.675 1.00 0.00 C ATOM 593 O THR A 45 -4.232 -4.449 2.437 1.00 0.00 O ATOM 594 CB THR A 45 -3.512 -6.891 4.385 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.030 -8.142 4.812 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.219 -5.851 5.269 1.00 0.00 C ATOM 0 H THR A 45 -2.319 -5.761 1.940 1.00 0.00 H new ATOM 0 HA THR A 45 -4.485 -7.653 2.614 1.00 0.00 H new ATOM 0 HB THR A 45 -2.434 -6.756 4.474 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.815 -8.279 5.758 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.903 -5.978 6.304 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.958 -4.848 4.930 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.298 -5.988 5.200 1.00 0.00 H new ATOM 604 N PRO A 46 -6.081 -5.655 2.748 1.00 0.00 N ATOM 605 CA PRO A 46 -6.976 -4.495 2.669 1.00 0.00 C ATOM 606 C PRO A 46 -6.844 -3.628 3.924 1.00 0.00 C ATOM 607 O PRO A 46 -7.168 -4.063 5.011 1.00 0.00 O ATOM 608 CB PRO A 46 -8.390 -5.092 2.617 1.00 0.00 C ATOM 609 CG PRO A 46 -8.257 -6.616 2.897 1.00 0.00 C ATOM 610 CD PRO A 46 -6.765 -6.954 2.876 1.00 0.00 C ATOM 0 HA PRO A 46 -6.746 -3.867 1.809 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.034 -4.620 3.358 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.845 -4.918 1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.695 -6.869 3.863 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.792 -7.193 2.143 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.464 -7.470 3.788 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.521 -7.612 2.042 1.00 0.00 H new ATOM 618 N LYS A 47 -6.370 -2.425 3.758 1.00 0.00 N ATOM 619 CA LYS A 47 -6.222 -1.541 4.941 1.00 0.00 C ATOM 620 C LYS A 47 -7.590 -1.419 5.678 1.00 0.00 C ATOM 621 O LYS A 47 -8.522 -0.864 5.128 1.00 0.00 O ATOM 622 CB LYS A 47 -5.785 -0.147 4.456 1.00 0.00 C ATOM 623 CG LYS A 47 -5.307 0.701 5.648 1.00 0.00 C ATOM 624 CD LYS A 47 -6.420 1.664 6.060 1.00 0.00 C ATOM 625 CE LYS A 47 -5.956 2.470 7.275 1.00 0.00 C ATOM 626 NZ LYS A 47 -6.873 2.254 8.429 1.00 0.00 N ATOM 0 H LYS A 47 -6.083 -2.022 2.866 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.481 -1.956 5.624 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.984 -0.243 3.723 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.616 0.350 3.956 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.040 0.055 6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.410 1.258 5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.664 2.333 5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.328 1.110 6.300 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.943 2.175 7.548 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.922 3.530 7.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.302 3.160 8.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.622 1.585 8.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.336 1.866 9.231 1.00 0.00 H new ATOM 640 N PRO A 48 -7.704 -1.939 6.911 1.00 0.00 N ATOM 641 CA PRO A 48 -8.994 -1.917 7.618 1.00 0.00 C ATOM 642 C PRO A 48 -9.526 -0.490 7.767 1.00 0.00 C ATOM 643 O PRO A 48 -8.800 0.413 8.129 1.00 0.00 O ATOM 644 CB PRO A 48 -8.708 -2.520 9.005 1.00 0.00 C ATOM 645 CG PRO A 48 -7.210 -2.941 9.033 1.00 0.00 C ATOM 646 CD PRO A 48 -6.593 -2.547 7.680 1.00 0.00 C ATOM 0 HA PRO A 48 -9.752 -2.475 7.069 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -8.916 -1.793 9.790 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -9.351 -3.380 9.189 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -6.688 -2.445 9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -7.117 -4.014 9.199 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -5.772 -1.842 7.811 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -6.186 -3.417 7.164 1.00 0.00 H new ATOM 654 N GLN A 49 -10.790 -0.322 7.476 1.00 0.00 N ATOM 655 CA GLN A 49 -11.402 1.027 7.597 1.00 0.00 C ATOM 656 C GLN A 49 -10.927 1.724 8.874 1.00 0.00 C ATOM 657 O GLN A 49 -11.420 1.333 9.919 1.00 0.00 O ATOM 658 CB GLN A 49 -12.927 0.879 7.643 1.00 0.00 C ATOM 659 CG GLN A 49 -13.289 -0.440 8.342 1.00 0.00 C ATOM 660 CD GLN A 49 -14.800 -0.485 8.589 1.00 0.00 C ATOM 661 OE1 GLN A 49 -15.259 -0.958 9.610 1.00 0.00 O ATOM 662 NE2 GLN A 49 -15.603 -0.006 7.680 1.00 0.00 N ATOM 0 H GLN A 49 -11.420 -1.060 7.161 1.00 0.00 H new ATOM 0 HA GLN A 49 -11.103 1.629 6.739 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -13.369 1.720 8.177 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -13.336 0.892 6.633 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.984 -1.286 7.726 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -12.752 -0.523 9.287 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -15.222 0.392 6.822 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -16.612 -0.029 7.827 1.00 0.00 H new TER 671 GLN A 49