USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 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 30 SER OG : rot 57:sc= 0.0185 USER MOD Set 1.2: A 32 TYR OH : rot -114:sc= 0.141 USER MOD Single : A 2 HIS : no HD1:sc= -0.0596 X(o=-0.06,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0565) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0258) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.605 F(o=-2.3!,f=-0.6) USER MOD Single : A 22 MET CE :methyl 175:sc= 0 (180deg=-0.0366) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 89:sc= -0.0405 USER MOD Single : A 28 ASN : amide:sc= 0.199 X(o=0.2,f=-0.16) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.406 X(o=0.41,f=-0.048) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0301 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 0.0098 K(o=0.0098,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.353 -10.985 -10.346 1.00 0.00 N ATOM 15 CA HIS A 2 -10.392 -11.673 -9.494 1.00 0.00 C ATOM 16 C HIS A 2 -9.178 -10.773 -9.267 1.00 0.00 C ATOM 17 O HIS A 2 -8.638 -10.213 -10.218 1.00 0.00 O ATOM 18 CB HIS A 2 -9.997 -12.993 -10.171 1.00 0.00 C ATOM 19 CG HIS A 2 -9.009 -13.839 -9.405 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.234 -14.806 -10.029 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.651 -13.897 -8.077 1.00 0.00 C ATOM 22 CE1 HIS A 2 -7.475 -15.384 -9.083 1.00 0.00 C ATOM 23 NE2 HIS A 2 -7.679 -14.869 -7.870 1.00 0.00 N ATOM 0 HA HIS A 2 -10.827 -11.897 -8.520 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.900 -13.580 -10.340 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.575 -12.768 -11.151 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -9.069 -13.272 -7.301 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.774 -16.181 -9.284 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.227 -15.128 -6.993 1.00 0.00 H new ATOM 31 N LEU A 3 -8.740 -10.649 -8.009 1.00 0.00 N ATOM 32 CA LEU A 3 -7.542 -9.910 -7.644 1.00 0.00 C ATOM 33 C LEU A 3 -6.366 -10.879 -7.713 1.00 0.00 C ATOM 34 O LEU A 3 -6.194 -11.709 -6.822 1.00 0.00 O ATOM 35 CB LEU A 3 -7.673 -9.328 -6.230 1.00 0.00 C ATOM 36 CG LEU A 3 -8.315 -7.934 -6.201 1.00 0.00 C ATOM 37 CD1 LEU A 3 -9.757 -7.946 -6.717 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.279 -7.410 -4.762 1.00 0.00 C ATOM 0 H LEU A 3 -9.219 -11.067 -7.211 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.391 -9.074 -8.327 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.269 -10.007 -5.620 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.684 -9.274 -5.774 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.747 -7.282 -6.864 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.166 -6.937 -6.676 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.772 -8.302 -7.747 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.360 -8.608 -6.095 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.732 -6.419 -4.724 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.834 -8.088 -4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.245 -7.349 -4.423 1.00 0.00 H new ATOM 50 N VAL A 4 -5.564 -10.761 -8.777 1.00 0.00 N ATOM 51 CA VAL A 4 -4.365 -11.562 -8.982 1.00 0.00 C ATOM 52 C VAL A 4 -3.161 -10.738 -8.536 1.00 0.00 C ATOM 53 O VAL A 4 -3.095 -9.547 -8.830 1.00 0.00 O ATOM 54 CB VAL A 4 -4.253 -12.028 -10.446 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.423 -12.956 -10.790 1.00 0.00 C ATOM 56 CG2 VAL A 4 -4.195 -10.883 -11.465 1.00 0.00 C ATOM 0 H VAL A 4 -5.738 -10.094 -9.529 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.410 -12.472 -8.384 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.302 -12.556 -10.519 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.337 -13.281 -11.827 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.402 -13.826 -10.134 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.363 -12.422 -10.654 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.117 -11.295 -12.471 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.101 -10.282 -11.389 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.326 -10.258 -11.260 1.00 0.00 H new ATOM 66 N LYS A 5 -2.220 -11.356 -7.813 1.00 0.00 N ATOM 67 CA LYS A 5 -1.060 -10.662 -7.272 1.00 0.00 C ATOM 68 C LYS A 5 -0.227 -10.103 -8.431 1.00 0.00 C ATOM 69 O LYS A 5 0.139 -10.849 -9.338 1.00 0.00 O ATOM 70 CB LYS A 5 -0.262 -11.615 -6.363 1.00 0.00 C ATOM 71 CG LYS A 5 0.430 -10.905 -5.189 1.00 0.00 C ATOM 72 CD LYS A 5 1.645 -10.066 -5.600 1.00 0.00 C ATOM 73 CE LYS A 5 2.225 -9.350 -4.378 1.00 0.00 C ATOM 74 NZ LYS A 5 3.327 -8.451 -4.758 1.00 0.00 N ATOM 0 H LYS A 5 -2.247 -12.351 -7.590 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.366 -9.819 -6.652 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.934 -12.378 -5.971 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.490 -12.130 -6.961 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.293 -10.260 -4.690 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.746 -11.652 -4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.404 -10.706 -6.051 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.354 -9.336 -6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.440 -8.778 -3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.585 -10.086 -3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.699 -7.980 -3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.085 -9.002 -5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.976 -7.735 -5.425 1.00 0.00 H new ATOM 88 N CYS A 6 0.046 -8.791 -8.402 1.00 0.00 N ATOM 89 CA CYS A 6 0.814 -8.079 -9.420 1.00 0.00 C ATOM 90 C CYS A 6 2.130 -8.803 -9.718 1.00 0.00 C ATOM 91 O CYS A 6 2.846 -9.189 -8.794 1.00 0.00 O ATOM 92 CB CYS A 6 1.126 -6.652 -8.949 1.00 0.00 C ATOM 93 SG CYS A 6 -0.304 -5.651 -8.480 1.00 0.00 S ATOM 0 H CYS A 6 -0.272 -8.184 -7.647 1.00 0.00 H new ATOM 0 HA CYS A 6 0.212 -8.045 -10.328 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.801 -6.710 -8.095 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.663 -6.136 -9.745 1.00 0.00 H new ATOM 98 N ALA A 7 2.448 -8.975 -11.007 1.00 0.00 N ATOM 99 CA ALA A 7 3.712 -9.553 -11.449 1.00 0.00 C ATOM 100 C ALA A 7 4.878 -8.661 -11.016 1.00 0.00 C ATOM 101 O ALA A 7 4.672 -7.501 -10.678 1.00 0.00 O ATOM 102 CB ALA A 7 3.690 -9.724 -12.971 1.00 0.00 C ATOM 0 H ALA A 7 1.828 -8.714 -11.773 1.00 0.00 H new ATOM 0 HA ALA A 7 3.847 -10.532 -10.989 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.634 -10.156 -13.302 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.870 -10.386 -13.251 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.550 -8.752 -13.444 1.00 0.00 H new ATOM 108 N GLU A 8 6.103 -9.199 -11.023 1.00 0.00 N ATOM 109 CA GLU A 8 7.298 -8.516 -10.537 1.00 0.00 C ATOM 110 C GLU A 8 7.567 -7.147 -11.174 1.00 0.00 C ATOM 111 O GLU A 8 8.220 -6.310 -10.554 1.00 0.00 O ATOM 112 CB GLU A 8 8.527 -9.430 -10.612 1.00 0.00 C ATOM 113 CG GLU A 8 9.026 -9.742 -12.031 1.00 0.00 C ATOM 114 CD GLU A 8 8.042 -10.593 -12.828 1.00 0.00 C ATOM 115 OE1 GLU A 8 7.986 -11.810 -12.550 1.00 0.00 O ATOM 116 OE2 GLU A 8 7.355 -10.011 -13.695 1.00 0.00 O ATOM 0 H GLU A 8 6.290 -10.138 -11.374 1.00 0.00 H new ATOM 0 HA GLU A 8 7.090 -8.291 -9.491 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.339 -8.966 -10.053 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.292 -10.370 -10.112 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.205 -8.807 -12.562 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.982 -10.262 -11.969 1.00 0.00 H new ATOM 123 N LYS A 9 7.075 -6.903 -12.393 1.00 0.00 N ATOM 124 CA LYS A 9 7.185 -5.595 -13.030 1.00 0.00 C ATOM 125 C LYS A 9 6.375 -4.556 -12.249 1.00 0.00 C ATOM 126 O LYS A 9 6.795 -3.407 -12.125 1.00 0.00 O ATOM 127 CB LYS A 9 6.687 -5.656 -14.482 1.00 0.00 C ATOM 128 CG LYS A 9 7.268 -6.809 -15.310 1.00 0.00 C ATOM 129 CD LYS A 9 8.802 -6.826 -15.311 1.00 0.00 C ATOM 130 CE LYS A 9 9.330 -8.058 -16.048 1.00 0.00 C ATOM 131 NZ LYS A 9 9.011 -8.026 -17.486 1.00 0.00 N ATOM 0 H LYS A 9 6.594 -7.603 -12.958 1.00 0.00 H new ATOM 0 HA LYS A 9 8.235 -5.303 -13.032 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.600 -5.742 -14.476 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.929 -4.714 -14.975 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.899 -7.756 -14.915 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.909 -6.730 -16.336 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.180 -5.922 -15.788 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.171 -6.824 -14.285 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.410 -8.121 -15.919 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.903 -8.956 -15.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.487 -8.817 -17.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.983 -8.112 -17.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.337 -7.127 -17.894 1.00 0.00 H new ATOM 145 N GLU A 10 5.213 -4.977 -11.736 1.00 0.00 N ATOM 146 CA GLU A 10 4.239 -4.136 -11.055 1.00 0.00 C ATOM 147 C GLU A 10 4.119 -4.406 -9.553 1.00 0.00 C ATOM 148 O GLU A 10 3.339 -3.712 -8.906 1.00 0.00 O ATOM 149 CB GLU A 10 2.872 -4.308 -11.729 1.00 0.00 C ATOM 150 CG GLU A 10 2.856 -3.784 -13.171 1.00 0.00 C ATOM 151 CD GLU A 10 3.106 -2.279 -13.234 1.00 0.00 C ATOM 152 OE1 GLU A 10 2.269 -1.536 -12.676 1.00 0.00 O ATOM 153 OE2 GLU A 10 4.132 -1.897 -13.837 1.00 0.00 O ATOM 0 H GLU A 10 4.920 -5.953 -11.789 1.00 0.00 H new ATOM 0 HA GLU A 10 4.595 -3.110 -11.143 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.600 -5.364 -11.727 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.115 -3.782 -11.147 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.617 -4.303 -13.754 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.893 -4.011 -13.629 1.00 0.00 H new ATOM 160 N LYS A 11 4.856 -5.359 -8.960 1.00 0.00 N ATOM 161 CA LYS A 11 4.816 -5.535 -7.508 1.00 0.00 C ATOM 162 C LYS A 11 5.245 -4.247 -6.790 1.00 0.00 C ATOM 163 O LYS A 11 4.814 -3.985 -5.669 1.00 0.00 O ATOM 164 CB LYS A 11 5.646 -6.748 -7.062 1.00 0.00 C ATOM 165 CG LYS A 11 7.158 -6.530 -7.192 1.00 0.00 C ATOM 166 CD LYS A 11 7.931 -7.772 -6.729 1.00 0.00 C ATOM 167 CE LYS A 11 9.425 -7.643 -7.045 1.00 0.00 C ATOM 168 NZ LYS A 11 10.051 -6.531 -6.309 1.00 0.00 N ATOM 0 H LYS A 11 5.472 -6.004 -9.454 1.00 0.00 H new ATOM 0 HA LYS A 11 3.784 -5.741 -7.222 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.408 -6.981 -6.024 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.359 -7.615 -7.657 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.409 -6.305 -8.229 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.458 -5.667 -6.597 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.794 -7.910 -5.657 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.528 -8.658 -7.219 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.931 -8.575 -6.792 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.557 -7.489 -8.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.073 -6.521 -6.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.632 -5.631 -6.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.890 -6.655 -5.289 1.00 0.00 H new ATOM 182 N THR A 12 6.086 -3.446 -7.457 1.00 0.00 N ATOM 183 CA THR A 12 6.611 -2.184 -6.967 1.00 0.00 C ATOM 184 C THR A 12 5.602 -1.040 -7.092 1.00 0.00 C ATOM 185 O THR A 12 5.818 0.009 -6.487 1.00 0.00 O ATOM 186 CB THR A 12 7.874 -1.834 -7.757 1.00 0.00 C ATOM 187 OG1 THR A 12 7.578 -1.817 -9.139 1.00 0.00 O ATOM 188 CG2 THR A 12 9.007 -2.831 -7.495 1.00 0.00 C ATOM 0 H THR A 12 6.428 -3.677 -8.390 1.00 0.00 H new ATOM 0 HA THR A 12 6.833 -2.305 -5.907 1.00 0.00 H new ATOM 0 HB THR A 12 8.209 -0.850 -7.428 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.387 -1.591 -9.644 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.884 -2.545 -8.075 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.257 -2.827 -6.434 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.687 -3.831 -7.789 1.00 0.00 H new ATOM 196 N PHE A 13 4.515 -1.222 -7.860 1.00 0.00 N ATOM 197 CA PHE A 13 3.456 -0.230 -8.025 1.00 0.00 C ATOM 198 C PHE A 13 2.960 0.296 -6.675 1.00 0.00 C ATOM 199 O PHE A 13 2.553 1.450 -6.584 1.00 0.00 O ATOM 200 CB PHE A 13 2.292 -0.829 -8.825 1.00 0.00 C ATOM 201 CG PHE A 13 1.109 0.108 -8.957 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.175 1.212 -9.826 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.046 -0.105 -8.183 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.129 2.151 -9.847 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.078 0.847 -8.183 1.00 0.00 C ATOM 206 CZ PHE A 13 -0.987 1.981 -9.009 1.00 0.00 C ATOM 0 H PHE A 13 4.351 -2.078 -8.389 1.00 0.00 H new ATOM 0 HA PHE A 13 3.872 0.614 -8.575 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.645 -1.099 -9.820 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.965 -1.750 -8.342 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.028 1.338 -10.476 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.139 -1.002 -7.588 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.183 3.004 -10.508 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.941 0.708 -7.549 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.774 2.721 -9.000 1.00 0.00 H new ATOM 216 N CYS A 14 3.008 -0.542 -5.634 1.00 0.00 N ATOM 217 CA CYS A 14 2.677 -0.172 -4.269 1.00 0.00 C ATOM 218 C CYS A 14 3.879 -0.532 -3.412 1.00 0.00 C ATOM 219 O CYS A 14 4.279 -1.693 -3.343 1.00 0.00 O ATOM 220 CB CYS A 14 1.384 -0.853 -3.832 1.00 0.00 C ATOM 221 SG CYS A 14 -0.070 -0.122 -4.629 1.00 0.00 S ATOM 0 H CYS A 14 3.286 -1.519 -5.728 1.00 0.00 H new ATOM 0 HA CYS A 14 2.482 0.896 -4.167 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.434 -1.915 -4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.281 -0.776 -2.750 1.00 0.00 H new ATOM 226 N VAL A 15 4.452 0.492 -2.777 1.00 0.00 N ATOM 227 CA VAL A 15 5.680 0.389 -2.008 1.00 0.00 C ATOM 228 C VAL A 15 5.408 0.039 -0.537 1.00 0.00 C ATOM 229 O VAL A 15 4.336 -0.466 -0.207 1.00 0.00 O ATOM 230 CB VAL A 15 6.481 1.686 -2.223 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.940 1.817 -3.682 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.668 2.924 -1.833 1.00 0.00 C ATOM 0 H VAL A 15 4.062 1.434 -2.787 1.00 0.00 H new ATOM 0 HA VAL A 15 6.290 -0.444 -2.358 1.00 0.00 H new ATOM 0 HB VAL A 15 7.356 1.626 -1.576 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.503 2.742 -3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.574 0.969 -3.942 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.069 1.833 -4.337 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.267 3.820 -1.999 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.765 2.973 -2.442 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.392 2.861 -0.780 1.00 0.00 H new ATOM 242 N ASN A 16 6.401 0.278 0.337 1.00 0.00 N ATOM 243 CA ASN A 16 6.432 -0.063 1.763 1.00 0.00 C ATOM 244 C ASN A 16 6.217 -1.569 1.995 1.00 0.00 C ATOM 245 O ASN A 16 5.932 -1.985 3.115 1.00 0.00 O ATOM 246 CB ASN A 16 5.479 0.793 2.631 1.00 0.00 C ATOM 247 CG ASN A 16 4.644 1.830 1.889 1.00 0.00 C ATOM 248 OD1 ASN A 16 5.227 2.965 1.487 1.00 0.00 O flip ATOM 249 ND2 ASN A 16 3.455 1.598 1.686 1.00 0.00 N flip ATOM 0 H ASN A 16 7.258 0.746 0.043 1.00 0.00 H new ATOM 0 HA ASN A 16 7.438 0.187 2.101 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.802 0.122 3.160 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.073 1.308 3.386 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.044 0.721 2.007 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.878 2.282 1.196 1.00 0.00 H new ATOM 256 N GLY A 17 6.360 -2.394 0.949 1.00 0.00 N ATOM 257 CA GLY A 17 6.076 -3.817 1.004 1.00 0.00 C ATOM 258 C GLY A 17 4.566 -4.067 1.041 1.00 0.00 C ATOM 259 O GLY A 17 4.117 -4.981 1.728 1.00 0.00 O ATOM 0 H GLY A 17 6.681 -2.079 0.034 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.511 -4.313 0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.543 -4.252 1.887 1.00 0.00 H new ATOM 263 N GLY A 18 3.784 -3.264 0.305 1.00 0.00 N ATOM 264 CA GLY A 18 2.348 -3.445 0.167 1.00 0.00 C ATOM 265 C GLY A 18 2.038 -4.621 -0.759 1.00 0.00 C ATOM 266 O GLY A 18 2.733 -4.822 -1.755 1.00 0.00 O ATOM 0 H GLY A 18 4.144 -2.463 -0.214 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.903 -3.620 1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.898 -2.535 -0.230 1.00 0.00 H new ATOM 270 N GLU A 19 0.995 -5.397 -0.435 1.00 0.00 N ATOM 271 CA GLU A 19 0.594 -6.551 -1.232 1.00 0.00 C ATOM 272 C GLU A 19 -0.230 -6.060 -2.423 1.00 0.00 C ATOM 273 O GLU A 19 -1.430 -5.842 -2.295 1.00 0.00 O ATOM 274 CB GLU A 19 -0.200 -7.557 -0.385 1.00 0.00 C ATOM 275 CG GLU A 19 0.668 -8.356 0.596 1.00 0.00 C ATOM 276 CD GLU A 19 1.208 -7.510 1.744 1.00 0.00 C ATOM 277 OE1 GLU A 19 0.375 -7.061 2.561 1.00 0.00 O ATOM 278 OE2 GLU A 19 2.444 -7.331 1.788 1.00 0.00 O ATOM 0 H GLU A 19 0.411 -5.238 0.386 1.00 0.00 H new ATOM 0 HA GLU A 19 1.481 -7.071 -1.594 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.967 -7.022 0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.715 -8.251 -1.049 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.081 -9.179 1.004 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.504 -8.799 0.054 1.00 0.00 H new ATOM 285 N CYS A 20 0.419 -5.881 -3.577 1.00 0.00 N ATOM 286 CA CYS A 20 -0.197 -5.370 -4.794 1.00 0.00 C ATOM 287 C CYS A 20 -1.001 -6.453 -5.508 1.00 0.00 C ATOM 288 O CYS A 20 -0.489 -7.552 -5.717 1.00 0.00 O ATOM 289 CB CYS A 20 0.920 -4.860 -5.719 1.00 0.00 C ATOM 290 SG CYS A 20 0.476 -4.133 -7.329 1.00 0.00 S ATOM 0 H CYS A 20 1.410 -6.094 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.885 -4.565 -4.535 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.488 -4.112 -5.166 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.594 -5.695 -5.910 1.00 0.00 H new ATOM 295 N PHE A 21 -2.246 -6.139 -5.892 1.00 0.00 N ATOM 296 CA PHE A 21 -3.093 -7.006 -6.699 1.00 0.00 C ATOM 297 C PHE A 21 -3.618 -6.193 -7.879 1.00 0.00 C ATOM 298 O PHE A 21 -3.601 -4.963 -7.857 1.00 0.00 O ATOM 299 CB PHE A 21 -4.266 -7.608 -5.924 1.00 0.00 C ATOM 300 CG PHE A 21 -3.900 -8.404 -4.691 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.585 -7.732 -3.499 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.892 -9.811 -4.723 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.311 -8.463 -2.333 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.701 -10.539 -3.535 1.00 0.00 C ATOM 305 CZ PHE A 21 -3.456 -9.857 -2.330 1.00 0.00 C ATOM 0 H PHE A 21 -2.694 -5.257 -5.642 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.486 -7.849 -7.029 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.934 -6.800 -5.627 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.828 -8.255 -6.597 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.554 -6.653 -3.480 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.032 -10.331 -5.659 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.988 -7.952 -1.438 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.742 -11.618 -3.548 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.380 -10.407 -1.403 1.00 0.00 H new ATOM 315 N MET A 22 -4.080 -6.905 -8.908 1.00 0.00 N ATOM 316 CA MET A 22 -4.589 -6.356 -10.149 1.00 0.00 C ATOM 317 C MET A 22 -5.974 -6.948 -10.378 1.00 0.00 C ATOM 318 O MET A 22 -6.141 -8.165 -10.304 1.00 0.00 O ATOM 319 CB MET A 22 -3.621 -6.702 -11.281 1.00 0.00 C ATOM 320 CG MET A 22 -4.042 -6.074 -12.613 1.00 0.00 C ATOM 321 SD MET A 22 -2.918 -6.430 -13.989 1.00 0.00 S ATOM 322 CE MET A 22 -3.325 -8.168 -14.301 1.00 0.00 C ATOM 0 H MET A 22 -4.107 -7.924 -8.890 1.00 0.00 H new ATOM 0 HA MET A 22 -4.671 -5.270 -10.111 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.620 -6.358 -11.019 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.567 -7.785 -11.393 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.039 -6.431 -12.871 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.113 -4.994 -12.486 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.782 -8.517 -15.180 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.041 -8.769 -13.437 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.397 -8.265 -14.474 1.00 0.00 H new ATOM 332 N VAL A 23 -6.960 -6.086 -10.644 1.00 0.00 N ATOM 333 CA VAL A 23 -8.339 -6.486 -10.863 1.00 0.00 C ATOM 334 C VAL A 23 -8.441 -7.080 -12.266 1.00 0.00 C ATOM 335 O VAL A 23 -8.670 -6.364 -13.240 1.00 0.00 O ATOM 336 CB VAL A 23 -9.286 -5.288 -10.658 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.749 -5.711 -10.854 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.139 -4.708 -9.243 1.00 0.00 C ATOM 0 H VAL A 23 -6.813 -5.079 -10.713 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.644 -7.242 -10.140 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.015 -4.533 -11.396 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.400 -4.850 -10.705 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.884 -6.097 -11.864 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.003 -6.487 -10.132 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.818 -3.864 -9.124 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.382 -5.476 -8.508 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.113 -4.373 -9.092 1.00 0.00 H new ATOM 348 N LYS A 24 -8.263 -8.402 -12.357 1.00 0.00 N ATOM 349 CA LYS A 24 -8.426 -9.165 -13.570 1.00 0.00 C ATOM 350 C LYS A 24 -9.921 -9.133 -13.883 1.00 0.00 C ATOM 351 O LYS A 24 -10.710 -9.846 -13.264 1.00 0.00 O ATOM 352 CB LYS A 24 -7.863 -10.581 -13.340 1.00 0.00 C ATOM 353 CG LYS A 24 -7.540 -11.346 -14.630 1.00 0.00 C ATOM 354 CD LYS A 24 -8.757 -11.648 -15.510 1.00 0.00 C ATOM 355 CE LYS A 24 -9.727 -12.645 -14.865 1.00 0.00 C ATOM 356 NZ LYS A 24 -10.890 -12.889 -15.733 1.00 0.00 N ATOM 0 H LYS A 24 -7.994 -8.975 -11.557 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.882 -8.764 -14.425 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.957 -10.506 -12.738 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.584 -11.157 -12.760 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.822 -10.767 -15.211 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.054 -12.286 -14.368 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.286 -10.719 -15.721 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.418 -12.046 -16.466 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.211 -13.585 -14.670 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.062 -12.260 -13.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.530 -13.567 -15.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.394 -11.994 -15.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.569 -13.278 -16.642 1.00 0.00 H new ATOM 370 N ASP A 25 -10.297 -8.274 -14.835 1.00 0.00 N ATOM 371 CA ASP A 25 -11.656 -8.117 -15.316 1.00 0.00 C ATOM 372 C ASP A 25 -11.591 -7.645 -16.764 1.00 0.00 C ATOM 373 O ASP A 25 -10.723 -6.844 -17.111 1.00 0.00 O ATOM 374 CB ASP A 25 -12.394 -7.091 -14.450 1.00 0.00 C ATOM 375 CG ASP A 25 -13.899 -7.143 -14.684 1.00 0.00 C ATOM 376 OD1 ASP A 25 -14.347 -6.509 -15.664 1.00 0.00 O ATOM 377 OD2 ASP A 25 -14.576 -7.820 -13.880 1.00 0.00 O ATOM 0 H ASP A 25 -9.636 -7.653 -15.302 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.196 -9.062 -15.259 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.181 -7.281 -13.398 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.024 -6.091 -14.674 1.00 0.00 H new ATOM 382 N LEU A 26 -12.510 -8.129 -17.607 1.00 0.00 N ATOM 383 CA LEU A 26 -12.554 -7.791 -19.023 1.00 0.00 C ATOM 384 C LEU A 26 -13.300 -6.462 -19.217 1.00 0.00 C ATOM 385 O LEU A 26 -14.160 -6.346 -20.089 1.00 0.00 O ATOM 386 CB LEU A 26 -13.195 -8.947 -19.813 1.00 0.00 C ATOM 387 CG LEU A 26 -12.310 -10.202 -19.949 1.00 0.00 C ATOM 388 CD1 LEU A 26 -12.029 -10.917 -18.620 1.00 0.00 C ATOM 389 CD2 LEU A 26 -13.002 -11.188 -20.898 1.00 0.00 C ATOM 0 H LEU A 26 -13.248 -8.771 -17.317 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.544 -7.655 -19.409 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.129 -9.228 -19.326 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.451 -8.590 -20.810 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.347 -9.865 -20.332 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.400 -11.789 -18.802 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.517 -10.235 -17.941 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.970 -11.235 -18.172 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.388 -12.082 -21.005 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.975 -11.463 -20.491 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.136 -10.721 -21.874 1.00 0.00 H new ATOM 401 N SER A 27 -12.967 -5.452 -18.401 1.00 0.00 N ATOM 402 CA SER A 27 -13.507 -4.102 -18.503 1.00 0.00 C ATOM 403 C SER A 27 -12.503 -3.056 -18.004 1.00 0.00 C ATOM 404 O SER A 27 -12.906 -1.947 -17.658 1.00 0.00 O ATOM 405 CB SER A 27 -14.837 -3.995 -17.742 1.00 0.00 C ATOM 406 OG SER A 27 -15.737 -5.012 -18.131 1.00 0.00 O ATOM 0 H SER A 27 -12.300 -5.560 -17.637 1.00 0.00 H new ATOM 0 HA SER A 27 -13.696 -3.896 -19.557 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.651 -4.062 -16.670 1.00 0.00 H new ATOM 0 HB3 SER A 27 -15.286 -3.019 -17.927 1.00 0.00 H new ATOM 0 HG SER A 27 -15.596 -5.805 -17.572 1.00 0.00 H new ATOM 412 N ASN A 28 -11.204 -3.388 -17.970 1.00 0.00 N ATOM 413 CA ASN A 28 -10.153 -2.464 -17.567 1.00 0.00 C ATOM 414 C ASN A 28 -8.780 -2.996 -17.996 1.00 0.00 C ATOM 415 O ASN A 28 -8.595 -4.212 -18.017 1.00 0.00 O ATOM 416 CB ASN A 28 -10.191 -2.206 -16.051 1.00 0.00 C ATOM 417 CG ASN A 28 -10.354 -3.457 -15.182 1.00 0.00 C ATOM 418 OD1 ASN A 28 -11.294 -3.539 -14.395 1.00 0.00 O ATOM 419 ND2 ASN A 28 -9.449 -4.429 -15.299 1.00 0.00 N ATOM 0 H ASN A 28 -10.859 -4.313 -18.225 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.327 -1.512 -18.069 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.271 -1.699 -15.761 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.013 -1.523 -15.835 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.526 -5.269 -14.726 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.679 -4.332 -15.961 1.00 0.00 H new ATOM 426 N PRO A 29 -7.807 -2.124 -18.327 1.00 0.00 N ATOM 427 CA PRO A 29 -6.446 -2.538 -18.639 1.00 0.00 C ATOM 428 C PRO A 29 -5.796 -3.295 -17.476 1.00 0.00 C ATOM 429 O PRO A 29 -5.403 -4.448 -17.637 1.00 0.00 O ATOM 430 CB PRO A 29 -5.673 -1.257 -18.982 1.00 0.00 C ATOM 431 CG PRO A 29 -6.769 -0.283 -19.403 1.00 0.00 C ATOM 432 CD PRO A 29 -7.948 -0.688 -18.521 1.00 0.00 C ATOM 0 HA PRO A 29 -6.438 -3.236 -19.476 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.112 -0.885 -18.125 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -4.954 -1.424 -19.784 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.475 0.753 -19.233 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.007 -0.377 -20.463 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.927 -0.158 -17.569 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.898 -0.447 -18.999 1.00 0.00 H new ATOM 440 N SER A 30 -5.683 -2.640 -16.311 1.00 0.00 N ATOM 441 CA SER A 30 -4.996 -3.169 -15.142 1.00 0.00 C ATOM 442 C SER A 30 -5.249 -2.266 -13.930 1.00 0.00 C ATOM 443 O SER A 30 -4.308 -1.747 -13.331 1.00 0.00 O ATOM 444 CB SER A 30 -3.492 -3.307 -15.439 1.00 0.00 C ATOM 445 OG SER A 30 -2.957 -2.097 -15.938 1.00 0.00 O ATOM 0 H SER A 30 -6.077 -1.711 -16.161 1.00 0.00 H new ATOM 0 HA SER A 30 -5.386 -4.159 -14.907 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.964 -3.594 -14.530 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.333 -4.105 -16.165 1.00 0.00 H new ATOM 0 HG SER A 30 -3.119 -1.377 -15.293 1.00 0.00 H new ATOM 451 N ARG A 31 -6.522 -2.080 -13.554 1.00 0.00 N ATOM 452 CA ARG A 31 -6.874 -1.331 -12.353 1.00 0.00 C ATOM 453 C ARG A 31 -6.317 -2.069 -11.136 1.00 0.00 C ATOM 454 O ARG A 31 -6.650 -3.230 -10.918 1.00 0.00 O ATOM 455 CB ARG A 31 -8.395 -1.169 -12.239 1.00 0.00 C ATOM 456 CG ARG A 31 -8.900 -0.058 -13.165 1.00 0.00 C ATOM 457 CD ARG A 31 -10.431 0.030 -13.138 1.00 0.00 C ATOM 458 NE ARG A 31 -10.944 0.323 -11.794 1.00 0.00 N ATOM 459 CZ ARG A 31 -10.944 1.531 -11.203 1.00 0.00 C ATOM 460 NH1 ARG A 31 -10.454 2.609 -11.832 1.00 0.00 N ATOM 461 NH2 ARG A 31 -11.440 1.658 -9.965 1.00 0.00 N ATOM 0 H ARG A 31 -7.323 -2.442 -14.071 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.441 -0.332 -12.406 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.884 -2.109 -12.493 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.663 -0.938 -11.208 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.472 0.897 -12.859 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.561 -0.247 -14.184 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.761 0.806 -13.829 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.854 -0.911 -13.490 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.334 -0.456 -11.263 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.073 2.521 -12.774 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.462 3.518 -11.368 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.813 0.843 -9.479 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.444 2.570 -9.508 1.00 0.00 H new ATOM 475 N TYR A 32 -5.458 -1.398 -10.363 1.00 0.00 N ATOM 476 CA TYR A 32 -4.762 -1.993 -9.233 1.00 0.00 C ATOM 477 C TYR A 32 -5.539 -1.803 -7.931 1.00 0.00 C ATOM 478 O TYR A 32 -6.288 -0.841 -7.775 1.00 0.00 O ATOM 479 CB TYR A 32 -3.356 -1.400 -9.132 1.00 0.00 C ATOM 480 CG TYR A 32 -2.487 -1.699 -10.339 1.00 0.00 C ATOM 481 CD1 TYR A 32 -2.084 -3.022 -10.597 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.094 -0.667 -11.211 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.353 -3.323 -11.758 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.344 -0.965 -12.361 1.00 0.00 C ATOM 485 CZ TYR A 32 -1.005 -2.298 -12.653 1.00 0.00 C ATOM 486 OH TYR A 32 -0.342 -2.597 -13.807 1.00 0.00 O ATOM 0 H TYR A 32 -5.228 -0.415 -10.511 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.683 -3.068 -9.398 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.433 -0.320 -9.008 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.869 -1.789 -8.238 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.337 -3.808 -9.901 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.369 0.355 -10.996 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.059 -4.342 -11.962 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.028 -0.170 -13.021 1.00 0.00 H new ATOM 0 HH TYR A 32 0.559 -2.213 -13.776 1.00 0.00 H new ATOM 496 N LEU A 33 -5.334 -2.740 -7.001 1.00 0.00 N ATOM 497 CA LEU A 33 -5.873 -2.724 -5.650 1.00 0.00 C ATOM 498 C LEU A 33 -4.776 -3.302 -4.763 1.00 0.00 C ATOM 499 O LEU A 33 -4.388 -4.454 -4.943 1.00 0.00 O ATOM 500 CB LEU A 33 -7.174 -3.543 -5.601 1.00 0.00 C ATOM 501 CG LEU A 33 -7.967 -3.478 -4.281 1.00 0.00 C ATOM 502 CD1 LEU A 33 -7.273 -4.168 -3.099 1.00 0.00 C ATOM 503 CD2 LEU A 33 -8.351 -2.044 -3.899 1.00 0.00 C ATOM 0 H LEU A 33 -4.762 -3.564 -7.183 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.138 -1.723 -5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.823 -3.204 -6.408 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.931 -4.586 -5.804 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.877 -4.042 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.895 -4.078 -2.209 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.122 -5.222 -3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.308 -3.695 -2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.908 -2.054 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.448 -1.445 -3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.971 -1.612 -4.685 1.00 0.00 H new ATOM 515 N CYS A 34 -4.263 -2.501 -3.823 1.00 0.00 N ATOM 516 CA CYS A 34 -3.137 -2.874 -2.982 1.00 0.00 C ATOM 517 C CYS A 34 -3.529 -2.963 -1.512 1.00 0.00 C ATOM 518 O CYS A 34 -4.097 -2.023 -0.958 1.00 0.00 O ATOM 519 CB CYS A 34 -2.028 -1.839 -3.151 1.00 0.00 C ATOM 520 SG CYS A 34 -1.362 -1.692 -4.821 1.00 0.00 S ATOM 0 H CYS A 34 -4.626 -1.568 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.793 -3.861 -3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.411 -0.866 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.212 -2.090 -2.473 1.00 0.00 H new ATOM 525 N LYS A 35 -3.201 -4.097 -0.885 1.00 0.00 N ATOM 526 CA LYS A 35 -3.376 -4.323 0.537 1.00 0.00 C ATOM 527 C LYS A 35 -2.129 -3.729 1.199 1.00 0.00 C ATOM 528 O LYS A 35 -1.224 -4.452 1.615 1.00 0.00 O ATOM 529 CB LYS A 35 -3.524 -5.825 0.824 1.00 0.00 C ATOM 530 CG LYS A 35 -4.684 -6.494 0.071 1.00 0.00 C ATOM 531 CD LYS A 35 -6.086 -5.962 0.366 1.00 0.00 C ATOM 532 CE LYS A 35 -6.448 -6.013 1.853 1.00 0.00 C ATOM 533 NZ LYS A 35 -7.853 -5.629 2.071 1.00 0.00 N ATOM 0 H LYS A 35 -2.797 -4.897 -1.372 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.280 -3.855 0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.594 -6.328 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.670 -5.967 1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.499 -6.394 -0.999 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.669 -7.560 0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.158 -4.932 0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.815 -6.543 -0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.279 -7.019 2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.794 -5.344 2.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.071 -5.672 3.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.006 -4.660 1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.476 -6.283 1.555 1.00 0.00 H new ATOM 547 N CYS A 36 -2.075 -2.393 1.253 1.00 0.00 N ATOM 548 CA CYS A 36 -0.920 -1.660 1.750 1.00 0.00 C ATOM 549 C CYS A 36 -0.750 -1.865 3.250 1.00 0.00 C ATOM 550 O CYS A 36 -1.673 -2.298 3.940 1.00 0.00 O ATOM 551 CB CYS A 36 -1.015 -0.183 1.362 1.00 0.00 C ATOM 552 SG CYS A 36 -0.960 0.041 -0.434 1.00 0.00 S ATOM 0 H CYS A 36 -2.841 -1.792 0.949 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.020 -2.056 1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.941 0.237 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.195 0.368 1.823 1.00 0.00 H new ATOM 557 N GLN A 37 0.453 -1.566 3.748 1.00 0.00 N ATOM 558 CA GLN A 37 0.804 -1.817 5.132 1.00 0.00 C ATOM 559 C GLN A 37 0.153 -0.767 6.041 1.00 0.00 C ATOM 560 O GLN A 37 -0.209 0.307 5.561 1.00 0.00 O ATOM 561 CB GLN A 37 2.332 -1.859 5.272 1.00 0.00 C ATOM 562 CG GLN A 37 2.998 -2.866 4.319 1.00 0.00 C ATOM 563 CD GLN A 37 2.457 -4.288 4.462 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.968 -5.070 5.260 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.427 -4.632 3.686 1.00 0.00 N ATOM 0 H GLN A 37 1.202 -1.145 3.199 1.00 0.00 H new ATOM 0 HA GLN A 37 0.420 -2.787 5.448 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.736 -0.865 5.080 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.590 -2.115 6.300 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.854 -2.532 3.291 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.072 -2.874 4.504 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.030 -3.954 3.035 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.037 -5.573 3.744 1.00 0.00 H new ATOM 574 N PRO A 38 -0.018 -1.059 7.342 1.00 0.00 N ATOM 575 CA PRO A 38 -0.630 -0.144 8.289 1.00 0.00 C ATOM 576 C PRO A 38 0.061 1.221 8.321 1.00 0.00 C ATOM 577 O PRO A 38 1.240 1.316 8.656 1.00 0.00 O ATOM 578 CB PRO A 38 -0.555 -0.839 9.654 1.00 0.00 C ATOM 579 CG PRO A 38 -0.542 -2.319 9.285 1.00 0.00 C ATOM 580 CD PRO A 38 0.266 -2.332 7.989 1.00 0.00 C ATOM 0 HA PRO A 38 -1.659 0.070 8.000 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.341 -0.552 10.204 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.409 -0.587 10.283 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.074 -2.926 10.060 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.549 -2.709 9.139 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.331 -2.440 8.192 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.024 -3.169 7.354 1.00 0.00 H new ATOM 588 N GLY A 39 -0.687 2.270 7.966 1.00 0.00 N ATOM 589 CA GLY A 39 -0.243 3.647 8.044 1.00 0.00 C ATOM 590 C GLY A 39 0.351 4.164 6.739 1.00 0.00 C ATOM 591 O GLY A 39 1.420 4.770 6.772 1.00 0.00 O ATOM 0 H GLY A 39 -1.638 2.173 7.610 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.086 4.278 8.326 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.502 3.737 8.835 1.00 0.00 H new ATOM 595 N PHE A 40 -0.332 3.946 5.604 1.00 0.00 N ATOM 596 CA PHE A 40 0.067 4.489 4.309 1.00 0.00 C ATOM 597 C PHE A 40 -1.158 4.912 3.504 1.00 0.00 C ATOM 598 O PHE A 40 -2.228 4.319 3.635 1.00 0.00 O ATOM 599 CB PHE A 40 0.924 3.497 3.518 1.00 0.00 C ATOM 600 CG PHE A 40 2.326 3.370 4.072 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.309 4.303 3.696 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.645 2.343 4.975 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.584 4.256 4.283 1.00 0.00 C ATOM 604 CE2 PHE A 40 3.917 2.298 5.567 1.00 0.00 C ATOM 605 CZ PHE A 40 4.885 3.261 5.230 1.00 0.00 C ATOM 0 H PHE A 40 -1.182 3.383 5.566 1.00 0.00 H new ATOM 0 HA PHE A 40 0.680 5.371 4.496 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.443 2.519 3.528 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.976 3.816 2.477 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.083 5.056 2.955 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.911 1.587 5.214 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.333 4.984 4.007 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.152 1.523 6.282 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.858 3.236 5.698 1.00 0.00 H new ATOM 615 N THR A 41 -0.981 5.942 2.668 1.00 0.00 N ATOM 616 CA THR A 41 -1.995 6.456 1.761 1.00 0.00 C ATOM 617 C THR A 41 -1.332 6.978 0.482 1.00 0.00 C ATOM 618 O THR A 41 -0.105 7.047 0.387 1.00 0.00 O ATOM 619 CB THR A 41 -2.863 7.510 2.470 1.00 0.00 C ATOM 620 OG1 THR A 41 -4.014 7.787 1.698 1.00 0.00 O ATOM 621 CG2 THR A 41 -2.112 8.819 2.735 1.00 0.00 C ATOM 0 H THR A 41 -0.099 6.451 2.608 1.00 0.00 H new ATOM 0 HA THR A 41 -2.670 5.654 1.463 1.00 0.00 H new ATOM 0 HB THR A 41 -3.141 7.087 3.436 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.562 8.457 2.157 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.775 9.524 3.237 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.247 8.621 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.779 9.245 1.789 1.00 0.00 H new ATOM 629 N GLY A 42 -2.165 7.336 -0.500 1.00 0.00 N ATOM 630 CA GLY A 42 -1.751 7.750 -1.831 1.00 0.00 C ATOM 631 C GLY A 42 -1.906 6.572 -2.793 1.00 0.00 C ATOM 632 O GLY A 42 -2.032 5.427 -2.361 1.00 0.00 O ATOM 0 H GLY A 42 -3.178 7.344 -0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.355 8.592 -2.168 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.715 8.088 -1.814 1.00 0.00 H new ATOM 636 N ALA A 43 -1.900 6.857 -4.102 1.00 0.00 N ATOM 637 CA ALA A 43 -2.112 5.867 -5.154 1.00 0.00 C ATOM 638 C ALA A 43 -1.166 4.672 -5.016 1.00 0.00 C ATOM 639 O ALA A 43 -1.600 3.525 -5.109 1.00 0.00 O ATOM 640 CB ALA A 43 -1.946 6.534 -6.522 1.00 0.00 C ATOM 0 H ALA A 43 -1.745 7.799 -4.460 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.126 5.480 -5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.104 5.796 -7.308 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.676 7.337 -6.626 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.940 6.945 -6.607 1.00 0.00 H new ATOM 646 N ARG A 44 0.123 4.953 -4.788 1.00 0.00 N ATOM 647 CA ARG A 44 1.168 3.952 -4.626 1.00 0.00 C ATOM 648 C ARG A 44 1.513 3.714 -3.146 1.00 0.00 C ATOM 649 O ARG A 44 2.520 3.068 -2.855 1.00 0.00 O ATOM 650 CB ARG A 44 2.397 4.400 -5.429 1.00 0.00 C ATOM 651 CG ARG A 44 2.069 4.550 -6.923 1.00 0.00 C ATOM 652 CD ARG A 44 3.340 4.755 -7.752 1.00 0.00 C ATOM 653 NE ARG A 44 4.228 3.588 -7.673 1.00 0.00 N ATOM 654 CZ ARG A 44 5.423 3.495 -8.278 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.880 4.492 -9.049 1.00 0.00 N ATOM 656 NH2 ARG A 44 6.169 2.396 -8.109 1.00 0.00 N ATOM 0 H ARG A 44 0.470 5.909 -4.710 1.00 0.00 H new ATOM 0 HA ARG A 44 0.811 2.995 -5.006 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.762 5.350 -5.038 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.200 3.674 -5.303 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.543 3.662 -7.273 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.397 5.396 -7.067 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.071 4.939 -8.792 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.868 5.640 -7.397 1.00 0.00 H new ATOM 0 HE ARG A 44 3.915 2.791 -7.119 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.318 5.333 -9.181 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.789 4.410 -9.503 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.829 1.634 -7.523 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.077 2.321 -8.567 1.00 0.00 H new ATOM 670 N CYS A 45 0.688 4.225 -2.215 1.00 0.00 N ATOM 671 CA CYS A 45 0.861 4.073 -0.773 1.00 0.00 C ATOM 672 C CYS A 45 2.216 4.597 -0.295 1.00 0.00 C ATOM 673 O CYS A 45 2.799 4.026 0.615 1.00 0.00 O ATOM 674 CB CYS A 45 0.611 2.617 -0.362 1.00 0.00 C ATOM 675 SG CYS A 45 -1.074 2.060 -0.709 1.00 0.00 S ATOM 0 H CYS A 45 -0.139 4.770 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 45 0.117 4.692 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.316 1.972 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.811 2.507 0.704 1.00 0.00 H new ATOM 680 N THR A 46 2.738 5.679 -0.883 1.00 0.00 N ATOM 681 CA THR A 46 4.058 6.187 -0.527 1.00 0.00 C ATOM 682 C THR A 46 4.006 7.103 0.697 1.00 0.00 C ATOM 683 O THR A 46 5.007 7.234 1.399 1.00 0.00 O ATOM 684 CB THR A 46 4.672 6.967 -1.694 1.00 0.00 C ATOM 685 OG1 THR A 46 3.841 8.063 -2.024 1.00 0.00 O ATOM 686 CG2 THR A 46 4.907 6.130 -2.953 1.00 0.00 C ATOM 0 H THR A 46 2.262 6.217 -1.608 1.00 0.00 H new ATOM 0 HA THR A 46 4.673 5.319 -0.292 1.00 0.00 H new ATOM 0 HB THR A 46 5.652 7.297 -1.348 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.237 8.561 -2.769 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.343 6.757 -3.731 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.588 5.310 -2.723 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.957 5.726 -3.303 1.00 0.00 H new ATOM 694 N GLU A 47 2.852 7.729 0.960 1.00 0.00 N ATOM 695 CA GLU A 47 2.717 8.719 2.013 1.00 0.00 C ATOM 696 C GLU A 47 2.354 8.043 3.329 1.00 0.00 C ATOM 697 O GLU A 47 1.226 7.587 3.500 1.00 0.00 O ATOM 698 CB GLU A 47 1.640 9.742 1.623 1.00 0.00 C ATOM 699 CG GLU A 47 1.940 10.438 0.291 1.00 0.00 C ATOM 700 CD GLU A 47 0.809 11.390 -0.086 1.00 0.00 C ATOM 701 OE1 GLU A 47 -0.209 10.883 -0.606 1.00 0.00 O ATOM 702 OE2 GLU A 47 0.980 12.605 0.154 1.00 0.00 O ATOM 0 H GLU A 47 1.990 7.557 0.443 1.00 0.00 H new ATOM 0 HA GLU A 47 3.668 9.235 2.143 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.675 9.240 1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.556 10.492 2.409 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.877 10.990 0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.071 9.692 -0.493 1.00 0.00 H new ATOM 709 N ASN A 48 3.314 7.993 4.259 1.00 0.00 N ATOM 710 CA ASN A 48 3.101 7.454 5.592 1.00 0.00 C ATOM 711 C ASN A 48 2.112 8.326 6.369 1.00 0.00 C ATOM 712 O ASN A 48 2.149 9.552 6.265 1.00 0.00 O ATOM 713 CB ASN A 48 4.436 7.323 6.336 1.00 0.00 C ATOM 714 CG ASN A 48 5.115 8.674 6.556 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.736 9.210 5.641 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.000 9.228 7.765 1.00 0.00 N ATOM 0 H ASN A 48 4.264 8.329 4.100 1.00 0.00 H new ATOM 0 HA ASN A 48 2.669 6.457 5.504 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.266 6.844 7.300 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.102 6.672 5.769 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.437 10.130 7.956 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.475 8.750 8.497 1.00 0.00 H new ATOM 723 N VAL A 49 1.231 7.685 7.143 1.00 0.00 N ATOM 724 CA VAL A 49 0.227 8.331 7.980 1.00 0.00 C ATOM 725 C VAL A 49 0.097 7.549 9.292 1.00 0.00 C ATOM 726 O VAL A 49 0.370 6.351 9.315 1.00 0.00 O ATOM 727 CB VAL A 49 -1.126 8.428 7.245 1.00 0.00 C ATOM 728 CG1 VAL A 49 -1.124 9.588 6.244 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.525 7.133 6.528 1.00 0.00 C ATOM 0 H VAL A 49 1.200 6.667 7.203 1.00 0.00 H new ATOM 0 HA VAL A 49 0.540 9.351 8.203 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.870 8.609 8.021 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.089 9.635 5.739 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.945 10.524 6.773 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.336 9.431 5.507 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.486 7.273 6.033 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.768 6.880 5.786 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.605 6.325 7.255 1.00 0.00 H new