USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 333 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 7 THR OG1 : rot 145:sc= 0.798 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 176:sc= 1.25 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 154:sc= -0.0639 (180deg=-0.126) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 160:sc= -0.112 USER MOD Single : A 11 GLN : amide:sc= -0.633 K(o=-0.63,f=-3!) USER MOD Single : A 12 ASN : amide:sc= -0.761 K(o=-0.76,f=-4.2) USER MOD Single : A 19 SER OG : rot -42:sc= 0.671 USER MOD Single : A 20 ASN : amide:sc= 1.15 K(o=1.2,f=-0.0024) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 26 ASN : amide:sc= -0.281 K(o=-0.28,f=-2.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -49:sc= 0.899 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0.0434 X(o=0.043,f=0) USER MOD Single : A 38 GLN : amide:sc= -0.429 X(o=-0.43,f=-0.38) USER MOD Single : A 41 THR OG1 : rot 30:sc= 0.161 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.0231 K(o=-0.023,f=-1.3) USER MOD Single : A 50 SER OG : rot 180:sc= 0.155 USER MOD Single : A 51 HIS : no HD1:sc= -0.242 X(o=-0.24,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.257 12.284 0.937 1.00 2.44 N ATOM 2 CA VAL A 1 -8.875 11.969 0.540 1.00 2.45 C ATOM 3 C VAL A 1 -8.947 11.197 -0.774 1.00 1.90 C ATOM 4 O VAL A 1 -9.676 10.213 -0.842 1.00 1.94 O ATOM 5 CB VAL A 1 -8.135 11.189 1.650 1.00 3.19 C ATOM 6 CG1 VAL A 1 -7.716 12.142 2.781 1.00 4.19 C ATOM 7 CG2 VAL A 1 -8.959 10.031 2.238 1.00 4.44 C ATOM 0 H1 VAL A 1 -10.304 12.397 1.970 1.00 2.44 H new ATOM 0 H2 VAL A 1 -10.557 13.168 0.478 1.00 2.44 H new ATOM 0 H3 VAL A 1 -10.887 11.510 0.644 1.00 2.44 H new ATOM 0 HA VAL A 1 -8.295 12.880 0.395 1.00 2.45 H new ATOM 0 HB VAL A 1 -7.257 10.749 1.177 1.00 3.19 H new ATOM 0 HG11 VAL A 1 -7.196 11.580 3.556 1.00 4.19 H new ATOM 0 HG12 VAL A 1 -7.053 12.910 2.383 1.00 4.19 H new ATOM 0 HG13 VAL A 1 -8.602 12.613 3.207 1.00 4.19 H new ATOM 0 HG21 VAL A 1 -8.379 9.527 3.011 1.00 4.44 H new ATOM 0 HG22 VAL A 1 -9.879 10.423 2.672 1.00 4.44 H new ATOM 0 HG23 VAL A 1 -9.204 9.321 1.448 1.00 4.44 H new ATOM 17 N VAL A 2 -8.292 11.690 -1.828 1.00 1.96 N ATOM 18 CA VAL A 2 -8.288 11.031 -3.125 1.00 1.95 C ATOM 19 C VAL A 2 -7.172 9.989 -3.091 1.00 1.48 C ATOM 20 O VAL A 2 -6.006 10.348 -2.950 1.00 1.83 O ATOM 21 CB VAL A 2 -8.109 12.073 -4.244 1.00 3.01 C ATOM 22 CG1 VAL A 2 -7.902 11.403 -5.610 1.00 3.47 C ATOM 23 CG2 VAL A 2 -9.350 12.974 -4.325 1.00 3.43 C ATOM 0 H VAL A 2 -7.753 12.555 -1.801 1.00 1.96 H new ATOM 0 HA VAL A 2 -9.233 10.530 -3.334 1.00 1.95 H new ATOM 0 HB VAL A 2 -7.225 12.663 -4.003 1.00 3.01 H new ATOM 0 HG11 VAL A 2 -7.779 12.169 -6.376 1.00 3.47 H new ATOM 0 HG12 VAL A 2 -7.010 10.777 -5.577 1.00 3.47 H new ATOM 0 HG13 VAL A 2 -8.769 10.787 -5.848 1.00 3.47 H new ATOM 0 HG21 VAL A 2 -9.215 13.708 -5.119 1.00 3.43 H new ATOM 0 HG22 VAL A 2 -10.228 12.365 -4.539 1.00 3.43 H new ATOM 0 HG23 VAL A 2 -9.488 13.489 -3.374 1.00 3.43 H new ATOM 33 N TYR A 3 -7.541 8.709 -3.177 1.00 0.99 N ATOM 34 CA TYR A 3 -6.617 7.589 -3.218 1.00 0.60 C ATOM 35 C TYR A 3 -6.896 6.751 -4.461 1.00 0.55 C ATOM 36 O TYR A 3 -7.966 6.857 -5.057 1.00 0.72 O ATOM 37 CB TYR A 3 -6.772 6.739 -1.951 1.00 0.67 C ATOM 38 CG TYR A 3 -6.099 7.298 -0.720 1.00 0.53 C ATOM 39 CD1 TYR A 3 -4.719 7.560 -0.755 1.00 0.87 C ATOM 40 CD2 TYR A 3 -6.814 7.450 0.482 1.00 0.91 C ATOM 41 CE1 TYR A 3 -4.084 8.110 0.364 1.00 1.23 C ATOM 42 CE2 TYR A 3 -6.153 7.915 1.630 1.00 1.21 C ATOM 43 CZ TYR A 3 -4.803 8.286 1.557 1.00 1.30 C ATOM 44 OH TYR A 3 -4.190 8.814 2.653 1.00 1.80 O ATOM 0 H TYR A 3 -8.519 8.422 -3.221 1.00 0.99 H new ATOM 0 HA TYR A 3 -5.593 7.959 -3.262 1.00 0.60 H new ATOM 0 HB2 TYR A 3 -7.835 6.617 -1.742 1.00 0.67 H new ATOM 0 HB3 TYR A 3 -6.369 5.745 -2.147 1.00 0.67 H new ATOM 0 HD1 TYR A 3 -4.149 7.337 -1.645 1.00 0.87 H new ATOM 0 HD2 TYR A 3 -7.866 7.210 0.521 1.00 0.91 H new ATOM 0 HE1 TYR A 3 -3.045 8.398 0.310 1.00 1.23 H new ATOM 0 HE2 TYR A 3 -6.684 7.987 2.568 1.00 1.21 H new ATOM 0 HH TYR A 3 -4.831 8.868 3.392 1.00 1.80 H new ATOM 54 N THR A 4 -5.917 5.928 -4.839 1.00 0.48 N ATOM 55 CA THR A 4 -5.942 5.065 -6.005 1.00 0.48 C ATOM 56 C THR A 4 -5.133 3.813 -5.672 1.00 0.36 C ATOM 57 O THR A 4 -4.386 3.814 -4.689 1.00 0.35 O ATOM 58 CB THR A 4 -5.319 5.802 -7.200 1.00 0.65 C ATOM 59 OG1 THR A 4 -4.051 6.326 -6.848 1.00 0.74 O ATOM 60 CG2 THR A 4 -6.197 6.961 -7.680 1.00 0.78 C ATOM 0 H THR A 4 -5.048 5.846 -4.311 1.00 0.48 H new ATOM 0 HA THR A 4 -6.964 4.791 -6.267 1.00 0.48 H new ATOM 0 HB THR A 4 -5.224 5.072 -8.004 1.00 0.65 H new ATOM 0 HG1 THR A 4 -3.664 6.792 -7.619 1.00 0.74 H new ATOM 0 HG21 THR A 4 -5.718 7.454 -8.526 1.00 0.78 H new ATOM 0 HG22 THR A 4 -7.170 6.577 -7.987 1.00 0.78 H new ATOM 0 HG23 THR A 4 -6.329 7.678 -6.869 1.00 0.78 H new ATOM 68 N ASP A 5 -5.262 2.764 -6.486 1.00 0.38 N ATOM 69 CA ASP A 5 -4.608 1.491 -6.225 1.00 0.35 C ATOM 70 C ASP A 5 -3.083 1.611 -6.269 1.00 0.34 C ATOM 71 O ASP A 5 -2.527 2.510 -6.906 1.00 0.35 O ATOM 72 CB ASP A 5 -5.123 0.429 -7.212 1.00 0.43 C ATOM 73 CG ASP A 5 -6.539 -0.031 -6.888 1.00 0.55 C ATOM 74 OD1 ASP A 5 -6.763 -0.438 -5.729 1.00 1.66 O ATOM 75 OD2 ASP A 5 -7.379 0.063 -7.809 1.00 1.63 O ATOM 0 H ASP A 5 -5.821 2.777 -7.339 1.00 0.38 H new ATOM 0 HA ASP A 5 -4.861 1.177 -5.212 1.00 0.35 H new ATOM 0 HB2 ASP A 5 -5.099 0.835 -8.223 1.00 0.43 H new ATOM 0 HB3 ASP A 5 -4.453 -0.431 -7.198 1.00 0.43 H new ATOM 80 N CYS A 6 -2.411 0.631 -5.658 1.00 0.42 N ATOM 81 CA CYS A 6 -0.982 0.406 -5.852 1.00 0.43 C ATOM 82 C CYS A 6 -0.689 -0.415 -7.107 1.00 0.56 C ATOM 83 O CYS A 6 -1.519 -1.190 -7.574 1.00 0.70 O ATOM 84 CB CYS A 6 -0.343 -0.276 -4.645 1.00 0.53 C ATOM 85 SG CYS A 6 0.613 0.844 -3.619 1.00 1.06 S ATOM 0 H CYS A 6 -2.847 -0.029 -5.014 1.00 0.42 H new ATOM 0 HA CYS A 6 -0.542 1.396 -5.974 1.00 0.43 H new ATOM 0 HB2 CYS A 6 -1.125 -0.734 -4.039 1.00 0.53 H new ATOM 0 HB3 CYS A 6 0.304 -1.081 -4.992 1.00 0.53 H new ATOM 90 N THR A 7 0.510 -0.198 -7.671 1.00 0.63 N ATOM 91 CA THR A 7 0.975 -0.821 -8.907 1.00 0.83 C ATOM 92 C THR A 7 2.399 -1.380 -8.750 1.00 0.55 C ATOM 93 O THR A 7 3.100 -1.504 -9.752 1.00 0.66 O ATOM 94 CB THR A 7 0.896 0.182 -10.080 1.00 1.24 C ATOM 95 OG1 THR A 7 1.797 1.265 -9.904 1.00 1.36 O ATOM 96 CG2 THR A 7 -0.512 0.748 -10.285 1.00 1.39 C ATOM 0 H THR A 7 1.198 0.435 -7.263 1.00 0.63 H new ATOM 0 HA THR A 7 0.318 -1.662 -9.131 1.00 0.83 H new ATOM 0 HB THR A 7 1.172 -0.390 -10.966 1.00 1.24 H new ATOM 0 HG1 THR A 7 2.150 1.542 -10.775 1.00 1.36 H new ATOM 0 HG21 THR A 7 -0.505 1.446 -11.122 1.00 1.39 H new ATOM 0 HG22 THR A 7 -1.204 -0.067 -10.498 1.00 1.39 H new ATOM 0 HG23 THR A 7 -0.830 1.268 -9.381 1.00 1.39 H new ATOM 104 N GLU A 8 2.840 -1.690 -7.523 1.00 0.78 N ATOM 105 CA GLU A 8 4.128 -2.324 -7.251 1.00 0.64 C ATOM 106 C GLU A 8 4.167 -2.794 -5.791 1.00 0.52 C ATOM 107 O GLU A 8 3.384 -2.314 -4.977 1.00 0.66 O ATOM 108 CB GLU A 8 5.301 -1.376 -7.539 1.00 0.68 C ATOM 109 CG GLU A 8 5.289 -0.090 -6.695 1.00 0.91 C ATOM 110 CD GLU A 8 6.702 0.245 -6.230 1.00 1.76 C ATOM 111 OE1 GLU A 8 7.557 0.420 -7.122 1.00 2.06 O ATOM 112 OE2 GLU A 8 6.895 0.308 -4.998 1.00 3.18 O ATOM 0 H GLU A 8 2.298 -1.502 -6.679 1.00 0.78 H new ATOM 0 HA GLU A 8 4.234 -3.181 -7.916 1.00 0.64 H new ATOM 0 HB2 GLU A 8 6.236 -1.907 -7.360 1.00 0.68 H new ATOM 0 HB3 GLU A 8 5.285 -1.105 -8.595 1.00 0.68 H new ATOM 0 HG2 GLU A 8 4.886 0.735 -7.282 1.00 0.91 H new ATOM 0 HG3 GLU A 8 4.635 -0.218 -5.833 1.00 0.91 H new ATOM 119 N SER A 9 5.058 -3.741 -5.469 1.00 0.36 N ATOM 120 CA SER A 9 5.201 -4.265 -4.121 1.00 0.33 C ATOM 121 C SER A 9 6.131 -3.397 -3.291 1.00 0.28 C ATOM 122 O SER A 9 7.140 -2.913 -3.794 1.00 0.41 O ATOM 123 CB SER A 9 5.760 -5.692 -4.141 1.00 0.40 C ATOM 124 OG SER A 9 4.710 -6.605 -4.358 1.00 0.50 O ATOM 0 H SER A 9 5.697 -4.161 -6.144 1.00 0.36 H new ATOM 0 HA SER A 9 4.206 -4.266 -3.675 1.00 0.33 H new ATOM 0 HB2 SER A 9 6.509 -5.789 -4.927 1.00 0.40 H new ATOM 0 HB3 SER A 9 6.258 -5.912 -3.197 1.00 0.40 H new ATOM 0 HG SER A 9 5.076 -7.453 -4.687 1.00 0.50 H new ATOM 130 N GLY A 10 5.840 -3.303 -1.993 1.00 0.27 N ATOM 131 CA GLY A 10 6.704 -2.637 -1.036 1.00 0.32 C ATOM 132 C GLY A 10 6.356 -1.161 -0.889 1.00 0.33 C ATOM 133 O GLY A 10 7.222 -0.359 -0.541 1.00 0.58 O ATOM 0 H GLY A 10 4.992 -3.691 -1.580 1.00 0.27 H new ATOM 0 HA2 GLY A 10 6.619 -3.128 -0.067 1.00 0.32 H new ATOM 0 HA3 GLY A 10 7.742 -2.736 -1.354 1.00 0.32 H new ATOM 137 N GLN A 11 5.089 -0.810 -1.126 1.00 0.55 N ATOM 138 CA GLN A 11 4.674 0.572 -1.317 1.00 0.41 C ATOM 139 C GLN A 11 3.497 0.908 -0.409 1.00 0.33 C ATOM 140 O GLN A 11 2.811 -0.008 0.027 1.00 0.54 O ATOM 141 CB GLN A 11 4.283 0.723 -2.792 1.00 0.52 C ATOM 142 CG GLN A 11 4.619 2.064 -3.450 1.00 0.62 C ATOM 143 CD GLN A 11 3.349 2.757 -3.903 1.00 1.59 C ATOM 144 OE1 GLN A 11 2.677 3.409 -3.118 1.00 3.34 O ATOM 145 NE2 GLN A 11 2.974 2.566 -5.165 1.00 1.43 N ATOM 0 H GLN A 11 4.324 -1.482 -1.190 1.00 0.55 H new ATOM 0 HA GLN A 11 5.482 1.258 -1.061 1.00 0.41 H new ATOM 0 HB2 GLN A 11 4.774 -0.068 -3.359 1.00 0.52 H new ATOM 0 HB3 GLN A 11 3.209 0.559 -2.880 1.00 0.52 H new ATOM 0 HG2 GLN A 11 5.157 2.698 -2.746 1.00 0.62 H new ATOM 0 HG3 GLN A 11 5.279 1.904 -4.303 1.00 0.62 H new ATOM 0 HE21 GLN A 11 3.560 2.016 -5.793 1.00 1.43 H new ATOM 0 HE22 GLN A 11 2.101 2.970 -5.504 1.00 1.43 H new ATOM 154 N ASN A 12 3.245 2.181 -0.097 1.00 0.33 N ATOM 155 CA ASN A 12 2.224 2.525 0.899 1.00 0.42 C ATOM 156 C ASN A 12 1.388 3.722 0.463 1.00 0.37 C ATOM 157 O ASN A 12 1.600 4.269 -0.615 1.00 0.37 O ATOM 158 CB ASN A 12 2.857 2.692 2.294 1.00 0.54 C ATOM 159 CG ASN A 12 3.610 4.000 2.515 1.00 0.54 C ATOM 160 OD1 ASN A 12 3.888 4.744 1.587 1.00 0.65 O ATOM 161 ND2 ASN A 12 3.906 4.325 3.768 1.00 1.02 N ATOM 0 H ASN A 12 3.724 2.980 -0.511 1.00 0.33 H new ATOM 0 HA ASN A 12 1.522 1.695 0.974 1.00 0.42 H new ATOM 0 HB2 ASN A 12 2.070 2.614 3.044 1.00 0.54 H new ATOM 0 HB3 ASN A 12 3.544 1.863 2.465 1.00 0.54 H new ATOM 0 HD21 ASN A 12 4.374 5.209 3.969 1.00 1.02 H new ATOM 0 HD22 ASN A 12 3.666 3.691 4.530 1.00 1.02 H new ATOM 168 N LEU A 13 0.424 4.134 1.293 1.00 0.42 N ATOM 169 CA LEU A 13 -0.338 5.354 1.023 1.00 0.47 C ATOM 170 C LEU A 13 -1.135 5.229 -0.286 1.00 0.47 C ATOM 171 O LEU A 13 -1.306 6.192 -1.033 1.00 0.61 O ATOM 172 CB LEU A 13 0.627 6.565 1.038 1.00 0.54 C ATOM 173 CG LEU A 13 0.397 7.570 2.168 1.00 0.65 C ATOM 174 CD1 LEU A 13 -0.933 8.304 2.038 1.00 1.58 C ATOM 175 CD2 LEU A 13 0.485 6.905 3.539 1.00 2.23 C ATOM 0 H LEU A 13 0.156 3.646 2.148 1.00 0.42 H new ATOM 0 HA LEU A 13 -1.082 5.512 1.804 1.00 0.47 H new ATOM 0 HB2 LEU A 13 1.649 6.193 1.107 1.00 0.54 H new ATOM 0 HB3 LEU A 13 0.542 7.088 0.086 1.00 0.54 H new ATOM 0 HG LEU A 13 1.196 8.306 2.079 1.00 0.65 H new ATOM 0 HD11 LEU A 13 -1.044 9.004 2.866 1.00 1.58 H new ATOM 0 HD12 LEU A 13 -0.957 8.850 1.095 1.00 1.58 H new ATOM 0 HD13 LEU A 13 -1.750 7.583 2.060 1.00 1.58 H new ATOM 0 HD21 LEU A 13 0.316 7.650 4.316 1.00 2.23 H new ATOM 0 HD22 LEU A 13 -0.272 6.125 3.614 1.00 2.23 H new ATOM 0 HD23 LEU A 13 1.474 6.465 3.667 1.00 2.23 H new ATOM 187 N CYS A 14 -1.651 4.029 -0.548 1.00 0.42 N ATOM 188 CA CYS A 14 -2.372 3.663 -1.759 1.00 0.42 C ATOM 189 C CYS A 14 -3.386 2.593 -1.385 1.00 0.37 C ATOM 190 O CYS A 14 -3.253 1.962 -0.336 1.00 0.40 O ATOM 191 CB CYS A 14 -1.400 3.073 -2.780 1.00 0.54 C ATOM 192 SG CYS A 14 -0.714 1.508 -2.182 1.00 1.14 S ATOM 0 H CYS A 14 -1.573 3.253 0.110 1.00 0.42 H new ATOM 0 HA CYS A 14 -2.858 4.540 -2.187 1.00 0.42 H new ATOM 0 HB2 CYS A 14 -1.914 2.912 -3.728 1.00 0.54 H new ATOM 0 HB3 CYS A 14 -0.593 3.780 -2.971 1.00 0.54 H new ATOM 197 N LEU A 15 -4.393 2.397 -2.228 1.00 0.34 N ATOM 198 CA LEU A 15 -5.415 1.383 -2.010 1.00 0.33 C ATOM 199 C LEU A 15 -4.798 0.015 -2.297 1.00 0.41 C ATOM 200 O LEU A 15 -4.082 -0.145 -3.289 1.00 0.65 O ATOM 201 CB LEU A 15 -6.674 1.695 -2.838 1.00 0.33 C ATOM 202 CG LEU A 15 -7.155 3.142 -2.641 1.00 0.38 C ATOM 203 CD1 LEU A 15 -8.393 3.452 -3.483 1.00 0.47 C ATOM 204 CD2 LEU A 15 -7.459 3.432 -1.169 1.00 0.37 C ATOM 0 H LEU A 15 -4.523 2.938 -3.083 1.00 0.34 H new ATOM 0 HA LEU A 15 -5.755 1.379 -0.974 1.00 0.33 H new ATOM 0 HB2 LEU A 15 -6.464 1.524 -3.894 1.00 0.33 H new ATOM 0 HB3 LEU A 15 -7.472 1.007 -2.557 1.00 0.33 H new ATOM 0 HG LEU A 15 -6.340 3.785 -2.972 1.00 0.38 H new ATOM 0 HD11 LEU A 15 -8.699 4.484 -3.314 1.00 0.47 H new ATOM 0 HD12 LEU A 15 -8.160 3.311 -4.538 1.00 0.47 H new ATOM 0 HD13 LEU A 15 -9.204 2.782 -3.198 1.00 0.47 H new ATOM 0 HD21 LEU A 15 -7.797 4.463 -1.063 1.00 0.37 H new ATOM 0 HD22 LEU A 15 -8.240 2.757 -0.819 1.00 0.37 H new ATOM 0 HD23 LEU A 15 -6.557 3.283 -0.575 1.00 0.37 H new ATOM 216 N CYS A 16 -4.987 -0.933 -1.373 1.00 0.38 N ATOM 217 CA CYS A 16 -4.360 -2.251 -1.459 1.00 0.37 C ATOM 218 C CYS A 16 -5.470 -3.280 -1.313 1.00 0.42 C ATOM 219 O CYS A 16 -5.812 -3.972 -2.269 1.00 0.54 O ATOM 220 CB CYS A 16 -3.276 -2.404 -0.383 1.00 0.32 C ATOM 221 SG CYS A 16 -2.280 -3.917 -0.490 1.00 0.35 S ATOM 0 H CYS A 16 -5.576 -0.807 -0.550 1.00 0.38 H new ATOM 0 HA CYS A 16 -3.855 -2.391 -2.415 1.00 0.37 H new ATOM 0 HB2 CYS A 16 -2.608 -1.545 -0.440 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -3.753 -2.372 0.596 1.00 0.32 H new ATOM 226 N GLU A 17 -6.112 -3.285 -0.142 1.00 0.43 N ATOM 227 CA GLU A 17 -7.291 -4.092 0.106 1.00 0.54 C ATOM 228 C GLU A 17 -8.536 -3.260 -0.203 1.00 0.50 C ATOM 229 O GLU A 17 -9.006 -2.481 0.629 1.00 0.56 O ATOM 230 CB GLU A 17 -7.286 -4.618 1.549 1.00 0.71 C ATOM 231 CG GLU A 17 -6.630 -6.003 1.661 1.00 1.01 C ATOM 232 CD GLU A 17 -5.114 -5.973 1.510 1.00 2.12 C ATOM 233 OE1 GLU A 17 -4.618 -5.770 0.383 1.00 3.46 O ATOM 234 OE2 GLU A 17 -4.455 -6.167 2.552 1.00 2.85 O ATOM 0 H GLU A 17 -5.821 -2.724 0.659 1.00 0.43 H new ATOM 0 HA GLU A 17 -7.293 -4.965 -0.546 1.00 0.54 H new ATOM 0 HB2 GLU A 17 -6.754 -3.914 2.189 1.00 0.71 H new ATOM 0 HB3 GLU A 17 -8.310 -4.672 1.917 1.00 0.71 H new ATOM 0 HG2 GLU A 17 -6.882 -6.438 2.628 1.00 1.01 H new ATOM 0 HG3 GLU A 17 -7.050 -6.658 0.898 1.00 1.01 H new ATOM 241 N GLY A 18 -9.100 -3.444 -1.397 1.00 0.47 N ATOM 242 CA GLY A 18 -10.323 -2.763 -1.791 1.00 0.51 C ATOM 243 C GLY A 18 -10.119 -1.252 -1.727 1.00 0.47 C ATOM 244 O GLY A 18 -9.075 -0.758 -2.137 1.00 0.42 O ATOM 0 H GLY A 18 -8.721 -4.066 -2.111 1.00 0.47 H new ATOM 0 HA2 GLY A 18 -10.605 -3.058 -2.802 1.00 0.51 H new ATOM 0 HA3 GLY A 18 -11.141 -3.057 -1.133 1.00 0.51 H new ATOM 248 N SER A 19 -11.083 -0.518 -1.163 1.00 0.57 N ATOM 249 CA SER A 19 -10.974 0.929 -1.034 1.00 0.59 C ATOM 250 C SER A 19 -10.213 1.343 0.232 1.00 0.58 C ATOM 251 O SER A 19 -10.239 2.522 0.582 1.00 0.64 O ATOM 252 CB SER A 19 -12.373 1.553 -1.042 1.00 0.74 C ATOM 253 OG SER A 19 -12.287 2.958 -1.176 1.00 0.82 O ATOM 0 H SER A 19 -11.948 -0.908 -0.789 1.00 0.57 H new ATOM 0 HA SER A 19 -10.401 1.297 -1.885 1.00 0.59 H new ATOM 0 HB2 SER A 19 -12.958 1.138 -1.863 1.00 0.74 H new ATOM 0 HB3 SER A 19 -12.896 1.301 -0.119 1.00 0.74 H new ATOM 0 HG SER A 19 -11.566 3.297 -0.606 1.00 0.82 H new ATOM 259 N ASN A 20 -9.577 0.405 0.941 1.00 0.58 N ATOM 260 CA ASN A 20 -8.855 0.703 2.169 1.00 0.59 C ATOM 261 C ASN A 20 -7.405 1.025 1.817 1.00 0.41 C ATOM 262 O ASN A 20 -6.727 0.233 1.157 1.00 0.36 O ATOM 263 CB ASN A 20 -8.928 -0.469 3.152 1.00 0.71 C ATOM 264 CG ASN A 20 -10.359 -0.927 3.414 1.00 0.91 C ATOM 265 OD1 ASN A 20 -11.032 -0.416 4.303 1.00 1.47 O ATOM 266 ND2 ASN A 20 -10.843 -1.895 2.640 1.00 1.68 N ATOM 0 H ASN A 20 -9.552 -0.579 0.675 1.00 0.58 H new ATOM 0 HA ASN A 20 -9.314 1.562 2.658 1.00 0.59 H new ATOM 0 HB2 ASN A 20 -8.349 -1.305 2.759 1.00 0.71 H new ATOM 0 HB3 ASN A 20 -8.466 -0.177 4.095 1.00 0.71 H new ATOM 0 HD21 ASN A 20 -11.796 -2.230 2.779 1.00 1.68 H new ATOM 0 HD22 ASN A 20 -10.261 -2.302 1.908 1.00 1.68 H new ATOM 273 N VAL A 21 -6.935 2.197 2.248 1.00 0.38 N ATOM 274 CA VAL A 21 -5.564 2.618 2.017 1.00 0.29 C ATOM 275 C VAL A 21 -4.612 1.825 2.922 1.00 0.27 C ATOM 276 O VAL A 21 -4.905 1.595 4.096 1.00 0.44 O ATOM 277 CB VAL A 21 -5.432 4.150 2.152 1.00 0.46 C ATOM 278 CG1 VAL A 21 -5.671 4.698 3.568 1.00 1.29 C ATOM 279 CG2 VAL A 21 -4.082 4.617 1.595 1.00 1.70 C ATOM 0 H VAL A 21 -7.496 2.874 2.764 1.00 0.38 H new ATOM 0 HA VAL A 21 -5.272 2.390 0.992 1.00 0.29 H new ATOM 0 HB VAL A 21 -6.242 4.570 1.556 1.00 0.46 H new ATOM 0 HG11 VAL A 21 -5.556 5.782 3.563 1.00 1.29 H new ATOM 0 HG12 VAL A 21 -6.680 4.441 3.892 1.00 1.29 H new ATOM 0 HG13 VAL A 21 -4.947 4.260 4.255 1.00 1.29 H new ATOM 0 HG21 VAL A 21 -4.001 5.699 1.696 1.00 1.70 H new ATOM 0 HG22 VAL A 21 -3.275 4.140 2.150 1.00 1.70 H new ATOM 0 HG23 VAL A 21 -4.009 4.345 0.542 1.00 1.70 H new ATOM 289 N CYS A 22 -3.459 1.411 2.393 1.00 0.24 N ATOM 290 CA CYS A 22 -2.412 0.805 3.198 1.00 0.27 C ATOM 291 C CYS A 22 -1.715 1.907 3.999 1.00 0.49 C ATOM 292 O CYS A 22 -0.807 2.578 3.498 1.00 0.62 O ATOM 293 CB CYS A 22 -1.450 -0.007 2.325 1.00 0.27 C ATOM 294 SG CYS A 22 -0.379 -1.133 3.253 1.00 0.30 S ATOM 0 H CYS A 22 -3.232 1.488 1.402 1.00 0.24 H new ATOM 0 HA CYS A 22 -2.838 0.092 3.903 1.00 0.27 H new ATOM 0 HB2 CYS A 22 -2.030 -0.585 1.605 1.00 0.27 H new ATOM 0 HB3 CYS A 22 -0.827 0.681 1.753 1.00 0.27 H new ATOM 299 N GLY A 23 -2.234 2.134 5.211 1.00 0.72 N ATOM 300 CA GLY A 23 -1.803 3.158 6.152 1.00 1.08 C ATOM 301 C GLY A 23 -0.289 3.185 6.393 1.00 0.89 C ATOM 302 O GLY A 23 0.419 2.205 6.164 1.00 0.68 O ATOM 0 H GLY A 23 -3.006 1.576 5.575 1.00 0.72 H new ATOM 0 HA2 GLY A 23 -2.119 4.133 5.782 1.00 1.08 H new ATOM 0 HA3 GLY A 23 -2.309 2.999 7.104 1.00 1.08 H new ATOM 306 N GLN A 24 0.222 4.329 6.861 1.00 0.99 N ATOM 307 CA GLN A 24 1.622 4.461 7.228 1.00 0.83 C ATOM 308 C GLN A 24 2.022 3.429 8.289 1.00 0.64 C ATOM 309 O GLN A 24 1.217 3.091 9.154 1.00 0.75 O ATOM 310 CB GLN A 24 1.933 5.881 7.716 1.00 1.03 C ATOM 311 CG GLN A 24 1.659 6.908 6.614 1.00 1.71 C ATOM 312 CD GLN A 24 2.195 8.295 6.955 1.00 2.17 C ATOM 313 OE1 GLN A 24 3.335 8.441 7.379 1.00 2.51 O ATOM 314 NE2 GLN A 24 1.392 9.337 6.752 1.00 3.49 N ATOM 0 H GLN A 24 -0.325 5.180 6.993 1.00 0.99 H new ATOM 0 HA GLN A 24 2.213 4.269 6.332 1.00 0.83 H new ATOM 0 HB2 GLN A 24 1.326 6.110 8.592 1.00 1.03 H new ATOM 0 HB3 GLN A 24 2.976 5.943 8.026 1.00 1.03 H new ATOM 0 HG2 GLN A 24 2.113 6.566 5.684 1.00 1.71 H new ATOM 0 HG3 GLN A 24 0.585 6.971 6.440 1.00 1.71 H new ATOM 0 HE21 GLN A 24 0.447 9.191 6.398 1.00 3.49 H new ATOM 0 HE22 GLN A 24 1.722 10.282 6.950 1.00 3.49 H new ATOM 323 N GLY A 25 3.262 2.934 8.203 1.00 0.49 N ATOM 324 CA GLY A 25 3.760 1.826 9.015 1.00 0.46 C ATOM 325 C GLY A 25 3.557 0.470 8.323 1.00 0.45 C ATOM 326 O GLY A 25 4.032 -0.568 8.799 1.00 0.74 O ATOM 0 H GLY A 25 3.958 3.302 7.554 1.00 0.49 H new ATOM 0 HA2 GLY A 25 4.820 1.974 9.219 1.00 0.46 H new ATOM 0 HA3 GLY A 25 3.248 1.823 9.977 1.00 0.46 H new ATOM 330 N ASN A 26 2.885 0.468 7.171 1.00 0.34 N ATOM 331 CA ASN A 26 2.518 -0.702 6.396 1.00 0.34 C ATOM 332 C ASN A 26 3.036 -0.542 4.966 1.00 0.28 C ATOM 333 O ASN A 26 3.492 0.536 4.571 1.00 0.42 O ATOM 334 CB ASN A 26 0.990 -0.894 6.435 1.00 0.45 C ATOM 335 CG ASN A 26 0.351 -0.762 7.825 1.00 0.65 C ATOM 336 OD1 ASN A 26 0.503 0.231 8.533 1.00 1.20 O ATOM 337 ND2 ASN A 26 -0.409 -1.774 8.236 1.00 1.48 N ATOM 0 H ASN A 26 2.568 1.334 6.736 1.00 0.34 H new ATOM 0 HA ASN A 26 2.973 -1.596 6.823 1.00 0.34 H new ATOM 0 HB2 ASN A 26 0.531 -0.162 5.770 1.00 0.45 H new ATOM 0 HB3 ASN A 26 0.753 -1.880 6.036 1.00 0.45 H new ATOM 0 HD21 ASN A 26 -0.870 -1.729 9.145 1.00 1.48 H new ATOM 0 HD22 ASN A 26 -0.530 -2.595 7.642 1.00 1.48 H new ATOM 344 N LYS A 27 3.027 -1.626 4.192 1.00 0.29 N ATOM 345 CA LYS A 27 3.322 -1.622 2.782 1.00 0.34 C ATOM 346 C LYS A 27 2.446 -2.691 2.110 1.00 0.25 C ATOM 347 O LYS A 27 2.068 -3.671 2.751 1.00 0.29 O ATOM 348 CB LYS A 27 4.828 -1.846 2.590 1.00 0.74 C ATOM 349 CG LYS A 27 5.190 -3.322 2.427 1.00 1.27 C ATOM 350 CD LYS A 27 6.658 -3.663 2.725 1.00 1.33 C ATOM 351 CE LYS A 27 6.782 -5.192 2.866 1.00 1.60 C ATOM 352 NZ LYS A 27 8.110 -5.706 2.464 1.00 2.62 N ATOM 0 H LYS A 27 2.806 -2.555 4.552 1.00 0.29 H new ATOM 0 HA LYS A 27 3.088 -0.667 2.311 1.00 0.34 H new ATOM 0 HB2 LYS A 27 5.164 -1.295 1.712 1.00 0.74 H new ATOM 0 HB3 LYS A 27 5.364 -1.437 3.447 1.00 0.74 H new ATOM 0 HG2 LYS A 27 4.554 -3.912 3.086 1.00 1.27 H new ATOM 0 HG3 LYS A 27 4.961 -3.627 1.406 1.00 1.27 H new ATOM 0 HD2 LYS A 27 7.302 -3.303 1.923 1.00 1.33 H new ATOM 0 HD3 LYS A 27 6.984 -3.170 3.641 1.00 1.33 H new ATOM 0 HE2 LYS A 27 6.589 -5.472 3.901 1.00 1.60 H new ATOM 0 HE3 LYS A 27 6.014 -5.670 2.258 1.00 1.60 H new ATOM 0 HZ1 LYS A 27 8.132 -6.739 2.581 1.00 2.62 H new ATOM 0 HZ2 LYS A 27 8.288 -5.466 1.468 1.00 2.62 H new ATOM 0 HZ3 LYS A 27 8.844 -5.274 3.061 1.00 2.62 H new ATOM 366 N CYS A 28 2.148 -2.510 0.827 1.00 0.29 N ATOM 367 CA CYS A 28 1.319 -3.382 0.021 1.00 0.30 C ATOM 368 C CYS A 28 2.252 -4.274 -0.771 1.00 0.34 C ATOM 369 O CYS A 28 3.181 -3.757 -1.390 1.00 0.45 O ATOM 370 CB CYS A 28 0.463 -2.536 -0.926 1.00 0.39 C ATOM 371 SG CYS A 28 -0.758 -3.475 -1.871 1.00 0.42 S ATOM 0 H CYS A 28 2.499 -1.710 0.301 1.00 0.29 H new ATOM 0 HA CYS A 28 0.652 -3.981 0.641 1.00 0.30 H new ATOM 0 HB2 CYS A 28 -0.054 -1.773 -0.344 1.00 0.39 H new ATOM 0 HB3 CYS A 28 1.120 -2.015 -1.622 1.00 0.39 H new ATOM 376 N ILE A 29 2.053 -5.591 -0.739 1.00 0.37 N ATOM 377 CA ILE A 29 2.710 -6.476 -1.684 1.00 0.36 C ATOM 378 C ILE A 29 1.670 -6.816 -2.755 1.00 0.38 C ATOM 379 O ILE A 29 0.556 -7.251 -2.443 1.00 0.41 O ATOM 380 CB ILE A 29 3.374 -7.663 -0.961 1.00 0.56 C ATOM 381 CG1 ILE A 29 4.420 -7.104 0.025 1.00 0.68 C ATOM 382 CG2 ILE A 29 3.988 -8.666 -1.948 1.00 0.66 C ATOM 383 CD1 ILE A 29 5.510 -8.110 0.392 1.00 2.14 C ATOM 0 H ILE A 29 1.444 -6.062 -0.070 1.00 0.37 H new ATOM 0 HA ILE A 29 3.556 -6.013 -2.192 1.00 0.36 H new ATOM 0 HB ILE A 29 2.619 -8.223 -0.409 1.00 0.56 H new ATOM 0 HG12 ILE A 29 4.885 -6.220 -0.413 1.00 0.68 H new ATOM 0 HG13 ILE A 29 3.914 -6.781 0.935 1.00 0.68 H new ATOM 0 HG21 ILE A 29 4.445 -9.487 -1.395 1.00 0.66 H new ATOM 0 HG22 ILE A 29 3.208 -9.058 -2.601 1.00 0.66 H new ATOM 0 HG23 ILE A 29 4.747 -8.166 -2.550 1.00 0.66 H new ATOM 0 HD11 ILE A 29 6.211 -7.649 1.088 1.00 2.14 H new ATOM 0 HD12 ILE A 29 5.056 -8.984 0.859 1.00 2.14 H new ATOM 0 HD13 ILE A 29 6.042 -8.415 -0.509 1.00 2.14 H new ATOM 395 N LEU A 30 2.011 -6.558 -4.019 1.00 0.44 N ATOM 396 CA LEU A 30 1.260 -7.054 -5.165 1.00 0.60 C ATOM 397 C LEU A 30 1.557 -8.560 -5.265 1.00 0.80 C ATOM 398 O LEU A 30 2.722 -8.953 -5.203 1.00 1.41 O ATOM 399 CB LEU A 30 1.724 -6.283 -6.421 1.00 0.69 C ATOM 400 CG LEU A 30 0.793 -5.135 -6.861 1.00 0.82 C ATOM 401 CD1 LEU A 30 -0.507 -5.668 -7.476 1.00 2.50 C ATOM 402 CD2 LEU A 30 0.480 -4.136 -5.739 1.00 1.85 C ATOM 0 H LEU A 30 2.822 -5.995 -4.274 1.00 0.44 H new ATOM 0 HA LEU A 30 0.185 -6.905 -5.068 1.00 0.60 H new ATOM 0 HB2 LEU A 30 2.716 -5.874 -6.232 1.00 0.69 H new ATOM 0 HB3 LEU A 30 1.822 -6.988 -7.246 1.00 0.69 H new ATOM 0 HG LEU A 30 1.348 -4.589 -7.624 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -1.138 -4.831 -7.774 1.00 2.50 H new ATOM 0 HD12 LEU A 30 -0.274 -6.276 -8.350 1.00 2.50 H new ATOM 0 HD13 LEU A 30 -1.034 -6.276 -6.741 1.00 2.50 H new ATOM 0 HD21 LEU A 30 -0.179 -3.356 -6.120 1.00 1.85 H new ATOM 0 HD22 LEU A 30 -0.010 -4.655 -4.916 1.00 1.85 H new ATOM 0 HD23 LEU A 30 1.407 -3.686 -5.384 1.00 1.85 H new ATOM 414 N GLY A 31 0.517 -9.400 -5.375 1.00 0.96 N ATOM 415 CA GLY A 31 0.635 -10.863 -5.461 1.00 1.15 C ATOM 416 C GLY A 31 1.685 -11.298 -6.491 1.00 1.66 C ATOM 417 O GLY A 31 1.837 -10.594 -7.491 1.00 2.43 O ATOM 0 H GLY A 31 -0.449 -9.074 -5.407 1.00 0.96 H new ATOM 0 HA2 GLY A 31 0.900 -11.263 -4.482 1.00 1.15 H new ATOM 0 HA3 GLY A 31 -0.332 -11.289 -5.728 1.00 1.15 H new ATOM 421 N SER A 32 2.412 -12.414 -6.281 1.00 1.77 N ATOM 422 CA SER A 32 3.537 -12.724 -7.168 1.00 2.44 C ATOM 423 C SER A 32 3.446 -14.111 -7.825 1.00 2.67 C ATOM 424 O SER A 32 4.462 -14.803 -7.909 1.00 3.51 O ATOM 425 CB SER A 32 4.807 -12.514 -6.334 1.00 3.10 C ATOM 426 OG SER A 32 5.981 -12.794 -7.068 1.00 4.25 O ATOM 0 H SER A 32 2.246 -13.088 -5.534 1.00 1.77 H new ATOM 0 HA SER A 32 3.535 -12.060 -8.033 1.00 2.44 H new ATOM 0 HB2 SER A 32 4.840 -11.484 -5.979 1.00 3.10 H new ATOM 0 HB3 SER A 32 4.771 -13.154 -5.453 1.00 3.10 H new ATOM 0 HG SER A 32 5.890 -13.663 -7.511 1.00 4.25 H new ATOM 432 N ASP A 33 2.255 -14.510 -8.299 1.00 2.55 N ATOM 433 CA ASP A 33 1.808 -15.912 -8.129 1.00 3.00 C ATOM 434 C ASP A 33 0.275 -16.074 -8.098 1.00 2.51 C ATOM 435 O ASP A 33 -0.246 -17.036 -7.539 1.00 2.96 O ATOM 436 CB ASP A 33 2.419 -16.622 -6.887 1.00 3.98 C ATOM 437 CG ASP A 33 2.259 -15.868 -5.566 1.00 4.83 C ATOM 438 OD1 ASP A 33 1.575 -14.817 -5.559 1.00 5.54 O ATOM 439 OD2 ASP A 33 2.912 -16.310 -4.597 1.00 5.62 O ATOM 0 H ASP A 33 1.597 -13.905 -8.790 1.00 2.55 H new ATOM 0 HA ASP A 33 2.190 -16.402 -9.025 1.00 3.00 H new ATOM 0 HB2 ASP A 33 1.957 -17.604 -6.785 1.00 3.98 H new ATOM 0 HB3 ASP A 33 3.481 -16.786 -7.068 1.00 3.98 H new ATOM 444 N GLY A 34 -0.474 -15.188 -8.760 1.00 2.12 N ATOM 445 CA GLY A 34 -1.924 -15.346 -8.890 1.00 2.22 C ATOM 446 C GLY A 34 -2.702 -15.077 -7.597 1.00 1.90 C ATOM 447 O GLY A 34 -3.896 -15.369 -7.531 1.00 1.84 O ATOM 0 H GLY A 34 -0.100 -14.355 -9.214 1.00 2.12 H new ATOM 0 HA2 GLY A 34 -2.284 -14.670 -9.665 1.00 2.22 H new ATOM 0 HA3 GLY A 34 -2.139 -16.360 -9.226 1.00 2.22 H new ATOM 451 N GLU A 35 -2.049 -14.461 -6.611 1.00 1.85 N ATOM 452 CA GLU A 35 -2.659 -14.002 -5.373 1.00 1.54 C ATOM 453 C GLU A 35 -3.245 -12.598 -5.560 1.00 1.36 C ATOM 454 O GLU A 35 -3.014 -11.934 -6.571 1.00 1.58 O ATOM 455 CB GLU A 35 -1.596 -14.038 -4.257 1.00 1.60 C ATOM 456 CG GLU A 35 -1.944 -15.027 -3.135 1.00 1.77 C ATOM 457 CD GLU A 35 -1.863 -16.495 -3.546 1.00 2.40 C ATOM 458 OE1 GLU A 35 -2.695 -16.898 -4.386 1.00 3.51 O ATOM 459 OE2 GLU A 35 -1.020 -17.201 -2.953 1.00 2.89 O ATOM 0 H GLU A 35 -1.049 -14.264 -6.658 1.00 1.85 H new ATOM 0 HA GLU A 35 -3.483 -14.657 -5.090 1.00 1.54 H new ATOM 0 HB2 GLU A 35 -0.632 -14.309 -4.688 1.00 1.60 H new ATOM 0 HB3 GLU A 35 -1.486 -13.040 -3.834 1.00 1.60 H new ATOM 0 HG2 GLU A 35 -1.269 -14.859 -2.296 1.00 1.77 H new ATOM 0 HG3 GLU A 35 -2.953 -14.816 -2.780 1.00 1.77 H new ATOM 466 N LYS A 36 -4.013 -12.144 -4.568 1.00 1.05 N ATOM 467 CA LYS A 36 -4.582 -10.807 -4.509 1.00 0.90 C ATOM 468 C LYS A 36 -3.627 -9.865 -3.763 1.00 0.72 C ATOM 469 O LYS A 36 -2.577 -10.282 -3.277 1.00 0.75 O ATOM 470 CB LYS A 36 -5.982 -10.873 -3.874 1.00 0.88 C ATOM 471 CG LYS A 36 -6.853 -11.918 -4.596 1.00 1.07 C ATOM 472 CD LYS A 36 -8.359 -11.594 -4.600 1.00 2.26 C ATOM 473 CE LYS A 36 -8.842 -11.403 -6.050 1.00 3.10 C ATOM 474 NZ LYS A 36 -10.310 -11.262 -6.152 1.00 3.93 N ATOM 0 H LYS A 36 -4.260 -12.718 -3.762 1.00 1.05 H new ATOM 0 HA LYS A 36 -4.703 -10.399 -5.513 1.00 0.90 H new ATOM 0 HB2 LYS A 36 -5.897 -11.129 -2.818 1.00 0.88 H new ATOM 0 HB3 LYS A 36 -6.459 -9.894 -3.927 1.00 0.88 H new ATOM 0 HG2 LYS A 36 -6.510 -12.010 -5.627 1.00 1.07 H new ATOM 0 HG3 LYS A 36 -6.703 -12.888 -4.123 1.00 1.07 H new ATOM 0 HD2 LYS A 36 -8.916 -12.401 -4.124 1.00 2.26 H new ATOM 0 HD3 LYS A 36 -8.548 -10.690 -4.021 1.00 2.26 H new ATOM 0 HE2 LYS A 36 -8.367 -10.518 -6.473 1.00 3.10 H new ATOM 0 HE3 LYS A 36 -8.521 -12.255 -6.650 1.00 3.10 H new ATOM 0 HZ1 LYS A 36 -10.578 -11.136 -7.149 1.00 3.93 H new ATOM 0 HZ2 LYS A 36 -10.768 -12.116 -5.775 1.00 3.93 H new ATOM 0 HZ3 LYS A 36 -10.618 -10.434 -5.604 1.00 3.93 H new ATOM 488 N ASN A 37 -3.989 -8.583 -3.697 1.00 0.68 N ATOM 489 CA ASN A 37 -3.275 -7.581 -2.911 1.00 0.52 C ATOM 490 C ASN A 37 -3.160 -7.990 -1.437 1.00 0.47 C ATOM 491 O ASN A 37 -4.025 -8.704 -0.929 1.00 0.77 O ATOM 492 CB ASN A 37 -4.024 -6.249 -3.010 1.00 0.68 C ATOM 493 CG ASN A 37 -3.769 -5.547 -4.334 1.00 0.93 C ATOM 494 OD1 ASN A 37 -4.599 -5.574 -5.236 1.00 2.20 O ATOM 495 ND2 ASN A 37 -2.593 -4.943 -4.478 1.00 1.18 N ATOM 0 H ASN A 37 -4.797 -8.209 -4.195 1.00 0.68 H new ATOM 0 HA ASN A 37 -2.265 -7.488 -3.311 1.00 0.52 H new ATOM 0 HB2 ASN A 37 -5.093 -6.425 -2.894 1.00 0.68 H new ATOM 0 HB3 ASN A 37 -3.717 -5.599 -2.191 1.00 0.68 H new ATOM 0 HD21 ASN A 37 -2.360 -4.484 -5.359 1.00 1.18 H new ATOM 0 HD22 ASN A 37 -1.924 -4.939 -3.708 1.00 1.18 H new ATOM 502 N GLN A 38 -2.087 -7.545 -0.767 1.00 0.29 N ATOM 503 CA GLN A 38 -1.872 -7.790 0.656 1.00 0.31 C ATOM 504 C GLN A 38 -1.114 -6.630 1.320 1.00 0.29 C ATOM 505 O GLN A 38 0.086 -6.459 1.088 1.00 0.43 O ATOM 506 CB GLN A 38 -1.123 -9.119 0.834 1.00 0.39 C ATOM 507 CG GLN A 38 0.043 -9.318 -0.141 1.00 1.35 C ATOM 508 CD GLN A 38 1.104 -10.267 0.405 1.00 1.97 C ATOM 509 OE1 GLN A 38 1.355 -11.331 -0.147 1.00 2.36 O ATOM 510 NE2 GLN A 38 1.761 -9.870 1.492 1.00 3.26 N ATOM 0 H GLN A 38 -1.343 -7.002 -1.205 1.00 0.29 H new ATOM 0 HA GLN A 38 -2.840 -7.857 1.152 1.00 0.31 H new ATOM 0 HB2 GLN A 38 -0.743 -9.175 1.854 1.00 0.39 H new ATOM 0 HB3 GLN A 38 -1.829 -9.940 0.711 1.00 0.39 H new ATOM 0 HG2 GLN A 38 -0.339 -9.709 -1.084 1.00 1.35 H new ATOM 0 HG3 GLN A 38 0.500 -8.353 -0.358 1.00 1.35 H new ATOM 0 HE21 GLN A 38 1.530 -8.978 1.930 1.00 3.26 H new ATOM 0 HE22 GLN A 38 2.496 -10.457 1.887 1.00 3.26 H new ATOM 519 N CYS A 39 -1.787 -5.850 2.167 1.00 0.25 N ATOM 520 CA CYS A 39 -1.192 -4.778 2.959 1.00 0.23 C ATOM 521 C CYS A 39 -0.725 -5.336 4.301 1.00 0.23 C ATOM 522 O CYS A 39 -1.548 -5.777 5.101 1.00 0.41 O ATOM 523 CB CYS A 39 -2.215 -3.665 3.192 1.00 0.28 C ATOM 524 SG CYS A 39 -1.676 -2.368 4.331 1.00 0.26 S ATOM 0 H CYS A 39 -2.790 -5.951 2.324 1.00 0.25 H new ATOM 0 HA CYS A 39 -0.340 -4.366 2.418 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -2.459 -3.208 2.233 1.00 0.28 H new ATOM 0 HB3 CYS A 39 -3.133 -4.109 3.577 1.00 0.28 H new ATOM 529 N VAL A 40 0.588 -5.338 4.549 1.00 0.30 N ATOM 530 CA VAL A 40 1.175 -5.886 5.769 1.00 0.36 C ATOM 531 C VAL A 40 2.071 -4.822 6.407 1.00 0.37 C ATOM 532 O VAL A 40 2.449 -3.860 5.739 1.00 0.59 O ATOM 533 CB VAL A 40 1.908 -7.212 5.469 1.00 0.58 C ATOM 534 CG1 VAL A 40 1.108 -8.088 4.495 1.00 0.68 C ATOM 535 CG2 VAL A 40 3.314 -7.015 4.891 1.00 0.77 C ATOM 0 H VAL A 40 1.277 -4.955 3.901 1.00 0.30 H new ATOM 0 HA VAL A 40 0.398 -6.136 6.492 1.00 0.36 H new ATOM 0 HB VAL A 40 2.001 -7.705 6.437 1.00 0.58 H new ATOM 0 HG11 VAL A 40 1.653 -9.013 4.306 1.00 0.68 H new ATOM 0 HG12 VAL A 40 0.136 -8.322 4.930 1.00 0.68 H new ATOM 0 HG13 VAL A 40 0.966 -7.552 3.556 1.00 0.68 H new ATOM 0 HG21 VAL A 40 3.770 -7.987 4.704 1.00 0.77 H new ATOM 0 HG22 VAL A 40 3.248 -6.459 3.955 1.00 0.77 H new ATOM 0 HG23 VAL A 40 3.925 -6.458 5.602 1.00 0.77 H new ATOM 545 N THR A 41 2.406 -4.961 7.693 1.00 0.42 N ATOM 546 CA THR A 41 3.283 -3.995 8.352 1.00 0.54 C ATOM 547 C THR A 41 4.662 -3.975 7.668 1.00 0.62 C ATOM 548 O THR A 41 5.104 -4.998 7.146 1.00 0.73 O ATOM 549 CB THR A 41 3.356 -4.237 9.866 1.00 0.81 C ATOM 550 OG1 THR A 41 4.181 -3.254 10.461 1.00 2.35 O ATOM 551 CG2 THR A 41 3.877 -5.632 10.228 1.00 1.97 C ATOM 0 H THR A 41 2.087 -5.724 8.290 1.00 0.42 H new ATOM 0 HA THR A 41 2.858 -2.998 8.239 1.00 0.54 H new ATOM 0 HB THR A 41 2.338 -4.170 10.249 1.00 0.81 H new ATOM 0 HG1 THR A 41 4.131 -2.426 9.940 1.00 2.35 H new ATOM 0 HG21 THR A 41 3.905 -5.740 11.312 1.00 1.97 H new ATOM 0 HG22 THR A 41 3.216 -6.388 9.805 1.00 1.97 H new ATOM 0 HG23 THR A 41 4.881 -5.761 9.825 1.00 1.97 H new ATOM 559 N GLY A 42 5.343 -2.824 7.639 1.00 0.94 N ATOM 560 CA GLY A 42 6.667 -2.750 7.029 1.00 1.33 C ATOM 561 C GLY A 42 7.125 -1.324 6.732 1.00 1.17 C ATOM 562 O GLY A 42 8.322 -1.061 6.770 1.00 2.68 O ATOM 0 H GLY A 42 5.002 -1.944 8.026 1.00 0.94 H new ATOM 0 HA2 GLY A 42 7.390 -3.224 7.692 1.00 1.33 H new ATOM 0 HA3 GLY A 42 6.663 -3.322 6.101 1.00 1.33 H new ATOM 566 N GLU A 43 6.182 -0.430 6.418 1.00 1.28 N ATOM 567 CA GLU A 43 6.421 0.977 6.120 1.00 0.99 C ATOM 568 C GLU A 43 7.094 1.152 4.752 1.00 0.92 C ATOM 569 O GLU A 43 8.313 1.264 4.643 1.00 1.78 O ATOM 570 CB GLU A 43 7.165 1.665 7.277 1.00 1.25 C ATOM 571 CG GLU A 43 6.960 3.184 7.253 1.00 2.00 C ATOM 572 CD GLU A 43 7.256 3.793 8.616 1.00 2.60 C ATOM 573 OE1 GLU A 43 8.439 3.751 9.015 1.00 2.79 O ATOM 574 OE2 GLU A 43 6.278 4.262 9.237 1.00 3.72 O ATOM 0 H GLU A 43 5.195 -0.681 6.364 1.00 1.28 H new ATOM 0 HA GLU A 43 5.462 1.488 6.037 1.00 0.99 H new ATOM 0 HB2 GLU A 43 6.812 1.264 8.227 1.00 1.25 H new ATOM 0 HB3 GLU A 43 8.229 1.439 7.212 1.00 1.25 H new ATOM 0 HG2 GLU A 43 7.611 3.631 6.501 1.00 2.00 H new ATOM 0 HG3 GLU A 43 5.934 3.412 6.963 1.00 2.00 H new ATOM 581 N GLY A 44 6.280 1.157 3.691 1.00 0.93 N ATOM 582 CA GLY A 44 6.767 1.386 2.333 1.00 0.74 C ATOM 583 C GLY A 44 6.934 2.877 2.022 1.00 0.62 C ATOM 584 O GLY A 44 6.684 3.736 2.866 1.00 0.65 O ATOM 0 H GLY A 44 5.273 1.003 3.752 1.00 0.93 H new ATOM 0 HA2 GLY A 44 7.723 0.880 2.202 1.00 0.74 H new ATOM 0 HA3 GLY A 44 6.071 0.943 1.620 1.00 0.74 H new ATOM 588 N THR A 45 7.337 3.183 0.786 1.00 0.75 N ATOM 589 CA THR A 45 7.377 4.544 0.246 1.00 0.88 C ATOM 590 C THR A 45 6.005 4.869 -0.372 1.00 0.65 C ATOM 591 O THR A 45 5.353 3.952 -0.871 1.00 0.51 O ATOM 592 CB THR A 45 8.512 4.595 -0.794 1.00 1.22 C ATOM 593 OG1 THR A 45 9.739 4.383 -0.124 1.00 1.67 O ATOM 594 CG2 THR A 45 8.637 5.908 -1.573 1.00 2.35 C ATOM 0 H THR A 45 7.651 2.477 0.120 1.00 0.75 H new ATOM 0 HA THR A 45 7.575 5.289 1.016 1.00 0.88 H new ATOM 0 HB THR A 45 8.269 3.825 -1.526 1.00 1.22 H new ATOM 0 HG1 THR A 45 10.474 4.410 -0.771 1.00 1.67 H new ATOM 0 HG21 THR A 45 9.466 5.836 -2.277 1.00 2.35 H new ATOM 0 HG22 THR A 45 7.713 6.097 -2.119 1.00 2.35 H new ATOM 0 HG23 THR A 45 8.821 6.727 -0.878 1.00 2.35 H new ATOM 602 N PRO A 46 5.535 6.129 -0.345 1.00 0.74 N ATOM 603 CA PRO A 46 4.264 6.495 -0.957 1.00 0.69 C ATOM 604 C PRO A 46 4.381 6.592 -2.481 1.00 0.63 C ATOM 605 O PRO A 46 5.407 7.034 -2.997 1.00 0.86 O ATOM 606 CB PRO A 46 3.866 7.827 -0.316 1.00 1.00 C ATOM 607 CG PRO A 46 5.184 8.435 0.156 1.00 1.22 C ATOM 608 CD PRO A 46 6.058 7.218 0.464 1.00 1.08 C ATOM 0 HA PRO A 46 3.500 5.738 -0.783 1.00 0.69 H new ATOM 0 HB2 PRO A 46 3.363 8.477 -1.032 1.00 1.00 H new ATOM 0 HB3 PRO A 46 3.178 7.677 0.516 1.00 1.00 H new ATOM 0 HG2 PRO A 46 5.632 9.065 -0.613 1.00 1.22 H new ATOM 0 HG3 PRO A 46 5.043 9.060 1.038 1.00 1.22 H new ATOM 0 HD2 PRO A 46 7.102 7.417 0.221 1.00 1.08 H new ATOM 0 HD3 PRO A 46 6.019 6.969 1.524 1.00 1.08 H new ATOM 616 N LYS A 47 3.331 6.180 -3.206 1.00 0.57 N ATOM 617 CA LYS A 47 3.290 6.231 -4.666 1.00 0.59 C ATOM 618 C LYS A 47 3.681 7.625 -5.183 1.00 0.64 C ATOM 619 O LYS A 47 3.131 8.619 -4.709 1.00 0.76 O ATOM 620 CB LYS A 47 1.890 5.827 -5.173 1.00 0.79 C ATOM 621 CG LYS A 47 1.931 5.344 -6.634 1.00 1.03 C ATOM 622 CD LYS A 47 0.662 4.552 -6.999 1.00 0.79 C ATOM 623 CE LYS A 47 0.951 3.391 -7.963 1.00 1.98 C ATOM 624 NZ LYS A 47 1.090 3.793 -9.377 1.00 2.67 N ATOM 0 H LYS A 47 2.482 5.800 -2.788 1.00 0.57 H new ATOM 0 HA LYS A 47 4.019 5.520 -5.055 1.00 0.59 H new ATOM 0 HB2 LYS A 47 1.488 5.036 -4.540 1.00 0.79 H new ATOM 0 HB3 LYS A 47 1.213 6.678 -5.090 1.00 0.79 H new ATOM 0 HG2 LYS A 47 2.031 6.201 -7.300 1.00 1.03 H new ATOM 0 HG3 LYS A 47 2.810 4.717 -6.787 1.00 1.03 H new ATOM 0 HD2 LYS A 47 0.208 4.160 -6.089 1.00 0.79 H new ATOM 0 HD3 LYS A 47 -0.065 5.225 -7.454 1.00 0.79 H new ATOM 0 HE2 LYS A 47 1.868 2.893 -7.648 1.00 1.98 H new ATOM 0 HE3 LYS A 47 0.147 2.660 -7.883 1.00 1.98 H new ATOM 0 HZ1 LYS A 47 1.350 2.965 -9.949 1.00 2.67 H new ATOM 0 HZ2 LYS A 47 0.187 4.180 -9.718 1.00 2.67 H new ATOM 0 HZ3 LYS A 47 1.831 4.518 -9.461 1.00 2.67 H new ATOM 638 N PRO A 48 4.610 7.727 -6.150 1.00 0.74 N ATOM 639 CA PRO A 48 5.015 9.013 -6.689 1.00 0.91 C ATOM 640 C PRO A 48 3.866 9.642 -7.489 1.00 1.09 C ATOM 641 O PRO A 48 3.047 8.930 -8.076 1.00 1.22 O ATOM 642 CB PRO A 48 6.253 8.732 -7.547 1.00 1.15 C ATOM 643 CG PRO A 48 6.120 7.260 -7.939 1.00 1.22 C ATOM 644 CD PRO A 48 5.332 6.636 -6.788 1.00 0.90 C ATOM 0 HA PRO A 48 5.256 9.736 -5.910 1.00 0.91 H new ATOM 0 HB2 PRO A 48 6.281 9.376 -8.426 1.00 1.15 H new ATOM 0 HB3 PRO A 48 7.172 8.913 -6.989 1.00 1.15 H new ATOM 0 HG2 PRO A 48 5.596 7.146 -8.888 1.00 1.22 H new ATOM 0 HG3 PRO A 48 7.096 6.789 -8.055 1.00 1.22 H new ATOM 0 HD2 PRO A 48 4.643 5.876 -7.156 1.00 0.90 H new ATOM 0 HD3 PRO A 48 6.000 6.145 -6.080 1.00 0.90 H new ATOM 652 N GLN A 49 3.806 10.979 -7.510 1.00 1.37 N ATOM 653 CA GLN A 49 2.817 11.704 -8.288 1.00 1.71 C ATOM 654 C GLN A 49 2.953 11.369 -9.774 1.00 1.77 C ATOM 655 O GLN A 49 4.028 10.995 -10.244 1.00 2.00 O ATOM 656 CB GLN A 49 2.967 13.217 -8.072 1.00 2.30 C ATOM 657 CG GLN A 49 2.135 13.734 -6.888 1.00 3.21 C ATOM 658 CD GLN A 49 1.923 15.248 -6.939 1.00 4.52 C ATOM 659 OE1 GLN A 49 2.333 15.922 -7.879 1.00 5.43 O ATOM 660 NE2 GLN A 49 1.267 15.806 -5.926 1.00 5.34 N ATOM 0 H GLN A 49 4.443 11.579 -6.987 1.00 1.37 H new ATOM 0 HA GLN A 49 1.826 11.399 -7.951 1.00 1.71 H new ATOM 0 HB2 GLN A 49 4.018 13.453 -7.903 1.00 2.30 H new ATOM 0 HB3 GLN A 49 2.665 13.741 -8.979 1.00 2.30 H new ATOM 0 HG2 GLN A 49 1.166 13.235 -6.883 1.00 3.21 H new ATOM 0 HG3 GLN A 49 2.634 13.471 -5.955 1.00 3.21 H new ATOM 0 HE21 GLN A 49 0.934 15.228 -5.154 1.00 5.34 H new ATOM 0 HE22 GLN A 49 1.096 16.812 -5.921 1.00 5.34 H new ATOM 669 N SER A 50 1.848 11.497 -10.510 1.00 2.00 N ATOM 670 CA SER A 50 1.785 11.162 -11.922 1.00 2.30 C ATOM 671 C SER A 50 0.429 11.599 -12.466 1.00 3.04 C ATOM 672 O SER A 50 0.345 12.472 -13.327 1.00 4.00 O ATOM 673 CB SER A 50 1.992 9.650 -12.104 1.00 2.82 C ATOM 674 OG SER A 50 1.275 8.918 -11.120 1.00 3.71 O ATOM 0 H SER A 50 0.965 11.841 -10.132 1.00 2.00 H new ATOM 0 HA SER A 50 2.572 11.678 -12.472 1.00 2.30 H new ATOM 0 HB2 SER A 50 1.661 9.351 -13.098 1.00 2.82 H new ATOM 0 HB3 SER A 50 3.054 9.414 -12.037 1.00 2.82 H new ATOM 0 HG SER A 50 1.420 7.958 -11.256 1.00 3.71 H new ATOM 680 N HIS A 51 -0.615 10.954 -11.947 1.00 4.02 N ATOM 681 CA HIS A 51 -2.002 11.315 -12.183 1.00 5.64 C ATOM 682 C HIS A 51 -2.371 12.513 -11.304 1.00 6.74 C ATOM 683 O HIS A 51 -3.476 13.025 -11.466 1.00 7.71 O ATOM 684 CB HIS A 51 -2.886 10.090 -11.873 1.00 6.90 C ATOM 685 CG HIS A 51 -3.985 9.779 -12.863 1.00 7.86 C ATOM 686 ND1 HIS A 51 -5.094 9.011 -12.581 1.00 9.17 N ATOM 687 CD2 HIS A 51 -3.959 9.969 -14.221 1.00 8.12 C ATOM 688 CE1 HIS A 51 -5.726 8.765 -13.740 1.00 10.07 C ATOM 689 NE2 HIS A 51 -5.072 9.325 -14.769 1.00 9.57 N ATOM 0 H HIS A 51 -0.511 10.145 -11.335 1.00 4.02 H new ATOM 0 HA HIS A 51 -2.158 11.604 -13.222 1.00 5.64 H new ATOM 0 HB2 HIS A 51 -2.240 9.215 -11.795 1.00 6.90 H new ATOM 0 HB3 HIS A 51 -3.342 10.238 -10.894 1.00 6.90 H new ATOM 0 HD2 HIS A 51 -3.210 10.520 -14.771 1.00 8.12 H new ATOM 0 HE1 HIS A 51 -6.638 8.193 -13.832 1.00 10.07 H new ATOM 0 HE2 HIS A 51 -5.334 9.288 -15.754 1.00 9.57 H new TER 697 HIS A 51