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 22 MET CE :methyl -171:sc= 0 (180deg=-0.0927) USER MOD Set 1.2: A 30 SER OG : rot 160:sc= -0.0157 USER MOD Single : A 2 HIS : no HD1:sc= -0.0141 X(o=-0.014,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= 0.228 (180deg=-0.0291) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0282) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0098 USER MOD Single : A 16 ASN : amide:sc=-0.00396 X(o=-0.004,f=-0.5) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.184 F(o=-1.1,f=-0.18) USER MOD Single : A 32 TYR OH : rot 35:sc= 0.436 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.55 K(o=0.55,f=-0.37) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.052 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0418 USER MOD Single : A 48 ASN : amide:sc= 0.0382 K(o=0.038,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -10.707 -11.490 -11.308 1.00 0.00 N ATOM 15 CA HIS A 2 -10.056 -12.124 -10.169 1.00 0.00 C ATOM 16 C HIS A 2 -8.848 -11.286 -9.751 1.00 0.00 C ATOM 17 O HIS A 2 -8.049 -10.909 -10.602 1.00 0.00 O ATOM 18 CB HIS A 2 -9.631 -13.542 -10.574 1.00 0.00 C ATOM 19 CG HIS A 2 -8.907 -14.323 -9.504 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.057 -15.375 -9.810 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.886 -14.235 -8.131 1.00 0.00 C ATOM 22 CE1 HIS A 2 -7.581 -15.858 -8.650 1.00 0.00 C ATOM 23 NE2 HIS A 2 -8.048 -15.202 -7.587 1.00 0.00 N ATOM 0 HA HIS A 2 -10.738 -12.189 -9.321 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.519 -14.100 -10.871 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -8.988 -13.475 -11.451 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -9.445 -13.513 -7.554 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.894 -16.689 -8.585 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.839 -15.371 -6.603 1.00 0.00 H new ATOM 31 N LEU A 3 -8.690 -11.020 -8.449 1.00 0.00 N ATOM 32 CA LEU A 3 -7.558 -10.258 -7.945 1.00 0.00 C ATOM 33 C LEU A 3 -6.429 -11.247 -7.678 1.00 0.00 C ATOM 34 O LEU A 3 -6.505 -12.049 -6.749 1.00 0.00 O ATOM 35 CB LEU A 3 -7.908 -9.508 -6.653 1.00 0.00 C ATOM 36 CG LEU A 3 -8.534 -8.128 -6.898 1.00 0.00 C ATOM 37 CD1 LEU A 3 -9.949 -8.240 -7.472 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.565 -7.355 -5.576 1.00 0.00 C ATOM 0 H LEU A 3 -9.341 -11.327 -7.726 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.267 -9.508 -8.681 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.599 -10.113 -6.067 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.004 -9.388 -6.056 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.926 -7.598 -7.632 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.357 -7.242 -7.631 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.915 -8.774 -8.422 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.583 -8.784 -6.772 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.008 -6.373 -5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.160 -7.905 -4.847 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.549 -7.237 -5.200 1.00 0.00 H new ATOM 50 N VAL A 4 -5.390 -11.170 -8.514 1.00 0.00 N ATOM 51 CA VAL A 4 -4.192 -11.993 -8.429 1.00 0.00 C ATOM 52 C VAL A 4 -3.035 -11.081 -8.043 1.00 0.00 C ATOM 53 O VAL A 4 -3.032 -9.915 -8.431 1.00 0.00 O ATOM 54 CB VAL A 4 -3.934 -12.719 -9.762 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.108 -13.647 -10.095 1.00 0.00 C ATOM 56 CG2 VAL A 4 -3.689 -11.763 -10.938 1.00 0.00 C ATOM 0 H VAL A 4 -5.364 -10.510 -9.292 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.309 -12.771 -7.675 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.020 -13.297 -9.623 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.914 -14.155 -11.040 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.223 -14.387 -9.303 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.023 -13.060 -10.180 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.514 -12.340 -11.846 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.562 -11.125 -11.076 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.817 -11.144 -10.728 1.00 0.00 H new ATOM 66 N LYS A 5 -2.066 -11.593 -7.276 1.00 0.00 N ATOM 67 CA LYS A 5 -0.934 -10.793 -6.835 1.00 0.00 C ATOM 68 C LYS A 5 -0.130 -10.336 -8.055 1.00 0.00 C ATOM 69 O LYS A 5 0.196 -11.144 -8.923 1.00 0.00 O ATOM 70 CB LYS A 5 -0.078 -11.571 -5.828 1.00 0.00 C ATOM 71 CG LYS A 5 1.007 -10.661 -5.229 1.00 0.00 C ATOM 72 CD LYS A 5 1.840 -11.356 -4.143 1.00 0.00 C ATOM 73 CE LYS A 5 1.338 -11.060 -2.724 1.00 0.00 C ATOM 74 NZ LYS A 5 -0.022 -11.570 -2.489 1.00 0.00 N ATOM 0 H LYS A 5 -2.049 -12.560 -6.951 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.291 -9.904 -6.315 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.710 -11.966 -5.033 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.386 -12.426 -6.320 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.669 -10.322 -6.026 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.536 -9.774 -4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.822 -12.433 -4.312 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.879 -11.037 -4.229 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.020 -11.507 -2.000 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.353 -9.983 -2.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.159 -11.737 -1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.717 -10.872 -2.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.152 -12.462 -3.007 1.00 0.00 H new ATOM 88 N CYS A 6 0.165 -9.034 -8.115 1.00 0.00 N ATOM 89 CA CYS A 6 0.870 -8.406 -9.224 1.00 0.00 C ATOM 90 C CYS A 6 2.240 -9.050 -9.445 1.00 0.00 C ATOM 91 O CYS A 6 2.929 -9.387 -8.483 1.00 0.00 O ATOM 92 CB CYS A 6 1.049 -6.911 -8.936 1.00 0.00 C ATOM 93 SG CYS A 6 -0.476 -5.985 -8.643 1.00 0.00 S ATOM 0 H CYS A 6 -0.087 -8.378 -7.376 1.00 0.00 H new ATOM 0 HA CYS A 6 0.277 -8.544 -10.128 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.693 -6.802 -8.063 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.573 -6.457 -9.777 1.00 0.00 H new ATOM 98 N ALA A 7 2.635 -9.211 -10.716 1.00 0.00 N ATOM 99 CA ALA A 7 3.960 -9.704 -11.076 1.00 0.00 C ATOM 100 C ALA A 7 5.004 -8.680 -10.619 1.00 0.00 C ATOM 101 O ALA A 7 4.662 -7.522 -10.416 1.00 0.00 O ATOM 102 CB ALA A 7 4.027 -9.943 -12.586 1.00 0.00 C ATOM 0 H ALA A 7 2.041 -9.002 -11.518 1.00 0.00 H new ATOM 0 HA ALA A 7 4.165 -10.654 -10.582 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.018 -10.311 -12.852 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.277 -10.681 -12.871 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.834 -9.008 -13.111 1.00 0.00 H new ATOM 108 N GLU A 8 6.269 -9.080 -10.462 1.00 0.00 N ATOM 109 CA GLU A 8 7.318 -8.224 -9.912 1.00 0.00 C ATOM 110 C GLU A 8 7.430 -6.825 -10.529 1.00 0.00 C ATOM 111 O GLU A 8 7.500 -5.846 -9.787 1.00 0.00 O ATOM 112 CB GLU A 8 8.661 -8.955 -9.900 1.00 0.00 C ATOM 113 CG GLU A 8 9.178 -9.352 -11.290 1.00 0.00 C ATOM 114 CD GLU A 8 10.449 -10.188 -11.180 1.00 0.00 C ATOM 115 OE1 GLU A 8 11.535 -9.570 -11.130 1.00 0.00 O ATOM 116 OE2 GLU A 8 10.312 -11.430 -11.145 1.00 0.00 O ATOM 0 H GLU A 8 6.594 -10.013 -10.715 1.00 0.00 H new ATOM 0 HA GLU A 8 7.007 -8.023 -8.887 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.403 -8.319 -9.418 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.567 -9.854 -9.290 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.411 -9.917 -11.820 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.377 -8.456 -11.878 1.00 0.00 H new ATOM 123 N LYS A 9 7.437 -6.710 -11.861 1.00 0.00 N ATOM 124 CA LYS A 9 7.523 -5.416 -12.532 1.00 0.00 C ATOM 125 C LYS A 9 6.324 -4.509 -12.212 1.00 0.00 C ATOM 126 O LYS A 9 6.429 -3.290 -12.324 1.00 0.00 O ATOM 127 CB LYS A 9 7.753 -5.587 -14.043 1.00 0.00 C ATOM 128 CG LYS A 9 6.532 -6.002 -14.882 1.00 0.00 C ATOM 129 CD LYS A 9 5.968 -7.402 -14.595 1.00 0.00 C ATOM 130 CE LYS A 9 6.966 -8.541 -14.850 1.00 0.00 C ATOM 131 NZ LYS A 9 7.432 -8.566 -16.247 1.00 0.00 N ATOM 0 H LYS A 9 7.384 -7.506 -12.497 1.00 0.00 H new ATOM 0 HA LYS A 9 8.396 -4.900 -12.133 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.134 -4.646 -14.438 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.535 -6.333 -14.187 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.739 -5.272 -14.721 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.804 -5.950 -15.936 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.641 -7.445 -13.556 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.085 -7.561 -15.214 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.822 -8.428 -14.185 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.497 -9.495 -14.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.037 -9.399 -16.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.612 -8.614 -16.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.976 -7.703 -16.447 1.00 0.00 H new ATOM 145 N GLU A 10 5.197 -5.108 -11.810 1.00 0.00 N ATOM 146 CA GLU A 10 3.971 -4.428 -11.426 1.00 0.00 C ATOM 147 C GLU A 10 3.828 -4.299 -9.909 1.00 0.00 C ATOM 148 O GLU A 10 3.139 -3.386 -9.467 1.00 0.00 O ATOM 149 CB GLU A 10 2.770 -5.217 -11.944 1.00 0.00 C ATOM 150 CG GLU A 10 2.665 -5.249 -13.471 1.00 0.00 C ATOM 151 CD GLU A 10 1.492 -6.122 -13.907 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.674 -7.359 -13.894 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.435 -5.544 -14.242 1.00 0.00 O ATOM 0 H GLU A 10 5.119 -6.123 -11.743 1.00 0.00 H new ATOM 0 HA GLU A 10 4.011 -3.428 -11.858 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.831 -6.240 -11.572 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.858 -4.783 -11.535 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.535 -4.237 -13.854 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.591 -5.634 -13.897 1.00 0.00 H new ATOM 160 N LYS A 11 4.432 -5.179 -9.094 1.00 0.00 N ATOM 161 CA LYS A 11 4.210 -5.131 -7.651 1.00 0.00 C ATOM 162 C LYS A 11 4.819 -3.876 -7.023 1.00 0.00 C ATOM 163 O LYS A 11 4.443 -3.490 -5.918 1.00 0.00 O ATOM 164 CB LYS A 11 4.635 -6.439 -6.965 1.00 0.00 C ATOM 165 CG LYS A 11 6.107 -6.482 -6.537 1.00 0.00 C ATOM 166 CD LYS A 11 6.504 -7.869 -6.011 1.00 0.00 C ATOM 167 CE LYS A 11 5.718 -8.265 -4.756 1.00 0.00 C ATOM 168 NZ LYS A 11 6.237 -9.514 -4.174 1.00 0.00 N ATOM 0 H LYS A 11 5.064 -5.916 -9.407 1.00 0.00 H new ATOM 0 HA LYS A 11 3.137 -5.048 -7.481 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.009 -6.594 -6.086 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.442 -7.270 -7.644 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.740 -6.219 -7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.283 -5.735 -5.763 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.336 -8.612 -6.791 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.571 -7.878 -5.786 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.778 -7.465 -4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.665 -8.388 -5.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.686 -9.757 -3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.157 -10.282 -4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.236 -9.387 -3.913 1.00 0.00 H new ATOM 182 N THR A 12 5.739 -3.230 -7.747 1.00 0.00 N ATOM 183 CA THR A 12 6.346 -1.967 -7.362 1.00 0.00 C ATOM 184 C THR A 12 5.353 -0.806 -7.472 1.00 0.00 C ATOM 185 O THR A 12 5.595 0.250 -6.891 1.00 0.00 O ATOM 186 CB THR A 12 7.570 -1.704 -8.243 1.00 0.00 C ATOM 187 OG1 THR A 12 7.225 -1.822 -9.609 1.00 0.00 O ATOM 188 CG2 THR A 12 8.701 -2.688 -7.927 1.00 0.00 C ATOM 0 H THR A 12 6.086 -3.586 -8.638 1.00 0.00 H new ATOM 0 HA THR A 12 6.651 -2.036 -6.318 1.00 0.00 H new ATOM 0 HB THR A 12 7.915 -0.691 -8.035 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.016 -1.650 -10.162 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.557 -2.477 -8.568 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.995 -2.581 -6.883 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.357 -3.707 -8.105 1.00 0.00 H new ATOM 196 N PHE A 13 4.243 -1.000 -8.202 1.00 0.00 N ATOM 197 CA PHE A 13 3.151 -0.045 -8.336 1.00 0.00 C ATOM 198 C PHE A 13 2.674 0.475 -6.976 1.00 0.00 C ATOM 199 O PHE A 13 2.186 1.598 -6.896 1.00 0.00 O ATOM 200 CB PHE A 13 1.998 -0.709 -9.099 1.00 0.00 C ATOM 201 CG PHE A 13 0.821 0.202 -9.363 1.00 0.00 C ATOM 202 CD1 PHE A 13 0.887 1.142 -10.405 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.334 0.117 -8.565 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.162 2.060 -10.588 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.382 1.034 -8.745 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.289 2.017 -9.746 1.00 0.00 C ATOM 0 H PHE A 13 4.084 -1.858 -8.730 1.00 0.00 H new ATOM 0 HA PHE A 13 3.513 0.820 -8.893 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.375 -1.082 -10.051 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.653 -1.574 -8.532 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.742 1.159 -11.064 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.415 -0.654 -7.813 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.103 2.798 -11.374 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.258 0.984 -8.116 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.083 2.739 -9.869 1.00 0.00 H new ATOM 216 N CYS A 14 2.824 -0.327 -5.914 1.00 0.00 N ATOM 217 CA CYS A 14 2.520 0.065 -4.547 1.00 0.00 C ATOM 218 C CYS A 14 3.726 -0.287 -3.690 1.00 0.00 C ATOM 219 O CYS A 14 4.079 -1.456 -3.550 1.00 0.00 O ATOM 220 CB CYS A 14 1.225 -0.597 -4.080 1.00 0.00 C ATOM 221 SG CYS A 14 -0.239 0.104 -4.887 1.00 0.00 S ATOM 0 H CYS A 14 3.168 -1.284 -5.991 1.00 0.00 H new ATOM 0 HA CYS A 14 2.343 1.137 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.272 -1.667 -4.285 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.131 -0.483 -3.000 1.00 0.00 H new ATOM 226 N VAL A 15 4.358 0.750 -3.134 1.00 0.00 N ATOM 227 CA VAL A 15 5.597 0.648 -2.383 1.00 0.00 C ATOM 228 C VAL A 15 5.337 0.415 -0.890 1.00 0.00 C ATOM 229 O VAL A 15 4.202 0.174 -0.481 1.00 0.00 O ATOM 230 CB VAL A 15 6.456 1.892 -2.677 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.722 2.050 -4.180 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.831 3.190 -2.157 1.00 0.00 C ATOM 0 H VAL A 15 4.007 1.706 -3.200 1.00 0.00 H new ATOM 0 HA VAL A 15 6.159 -0.229 -2.704 1.00 0.00 H new ATOM 0 HB VAL A 15 7.393 1.723 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.331 2.938 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.250 1.171 -4.550 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.774 2.153 -4.708 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.484 4.029 -2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.860 3.341 -2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.703 3.125 -1.076 1.00 0.00 H new ATOM 242 N ASN A 16 6.408 0.471 -0.084 1.00 0.00 N ATOM 243 CA ASN A 16 6.400 0.245 1.358 1.00 0.00 C ATOM 244 C ASN A 16 5.715 -1.078 1.716 1.00 0.00 C ATOM 245 O ASN A 16 4.894 -1.138 2.630 1.00 0.00 O ATOM 246 CB ASN A 16 5.790 1.447 2.092 1.00 0.00 C ATOM 247 CG ASN A 16 6.606 2.722 1.882 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.798 2.754 2.177 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.971 3.781 1.380 1.00 0.00 N ATOM 0 H ASN A 16 7.340 0.684 -0.440 1.00 0.00 H new ATOM 0 HA ASN A 16 7.432 0.153 1.697 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.771 1.607 1.740 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.729 1.228 3.158 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.476 4.654 1.229 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.980 3.718 1.146 1.00 0.00 H new ATOM 256 N GLY A 17 6.063 -2.140 0.980 1.00 0.00 N ATOM 257 CA GLY A 17 5.509 -3.470 1.167 1.00 0.00 C ATOM 258 C GLY A 17 4.029 -3.562 0.791 1.00 0.00 C ATOM 259 O GLY A 17 3.353 -4.485 1.240 1.00 0.00 O ATOM 0 H GLY A 17 6.750 -2.090 0.227 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.075 -4.181 0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.632 -3.765 2.209 1.00 0.00 H new ATOM 263 N GLY A 18 3.515 -2.623 -0.017 1.00 0.00 N ATOM 264 CA GLY A 18 2.116 -2.613 -0.405 1.00 0.00 C ATOM 265 C GLY A 18 1.780 -3.846 -1.240 1.00 0.00 C ATOM 266 O GLY A 18 2.381 -4.053 -2.293 1.00 0.00 O ATOM 0 H GLY A 18 4.062 -1.858 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.487 -2.587 0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.898 -1.710 -0.976 1.00 0.00 H new ATOM 270 N GLU A 19 0.831 -4.667 -0.769 1.00 0.00 N ATOM 271 CA GLU A 19 0.499 -5.928 -1.416 1.00 0.00 C ATOM 272 C GLU A 19 -0.408 -5.646 -2.612 1.00 0.00 C ATOM 273 O GLU A 19 -1.624 -5.561 -2.471 1.00 0.00 O ATOM 274 CB GLU A 19 -0.151 -6.889 -0.414 1.00 0.00 C ATOM 275 CG GLU A 19 0.787 -7.209 0.758 1.00 0.00 C ATOM 276 CD GLU A 19 0.097 -8.064 1.818 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.566 -9.047 1.421 1.00 0.00 O ATOM 278 OE2 GLU A 19 0.248 -7.718 3.011 1.00 0.00 O ATOM 0 H GLU A 19 0.279 -4.471 0.066 1.00 0.00 H new ATOM 0 HA GLU A 19 1.405 -6.414 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.072 -6.448 -0.033 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.426 -7.813 -0.922 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.668 -7.732 0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.135 -6.280 1.210 1.00 0.00 H new ATOM 285 N CYS A 20 0.205 -5.488 -3.787 1.00 0.00 N ATOM 286 CA CYS A 20 -0.458 -5.161 -5.039 1.00 0.00 C ATOM 287 C CYS A 20 -1.190 -6.371 -5.608 1.00 0.00 C ATOM 288 O CYS A 20 -0.610 -7.453 -5.697 1.00 0.00 O ATOM 289 CB CYS A 20 0.618 -4.692 -6.031 1.00 0.00 C ATOM 290 SG CYS A 20 0.149 -4.248 -7.735 1.00 0.00 S ATOM 0 H CYS A 20 1.215 -5.589 -3.890 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.198 -4.380 -4.866 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.108 -3.823 -5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.367 -5.481 -6.095 1.00 0.00 H new ATOM 295 N PHE A 21 -2.456 -6.177 -6.000 1.00 0.00 N ATOM 296 CA PHE A 21 -3.264 -7.168 -6.691 1.00 0.00 C ATOM 297 C PHE A 21 -3.825 -6.480 -7.932 1.00 0.00 C ATOM 298 O PHE A 21 -3.970 -5.258 -7.949 1.00 0.00 O ATOM 299 CB PHE A 21 -4.388 -7.736 -5.824 1.00 0.00 C ATOM 300 CG PHE A 21 -3.909 -8.400 -4.552 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.697 -7.629 -3.397 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.664 -9.785 -4.524 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.148 -8.222 -2.250 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.151 -10.385 -3.362 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.878 -9.599 -2.229 1.00 0.00 C ATOM 0 H PHE A 21 -2.952 -5.301 -5.837 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.646 -8.028 -6.950 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.075 -6.931 -5.565 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.953 -8.461 -6.409 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.956 -6.581 -3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.870 -10.387 -5.396 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.933 -7.617 -1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.967 -11.449 -3.339 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.461 -10.054 -1.343 1.00 0.00 H new ATOM 315 N MET A 22 -4.121 -7.265 -8.969 1.00 0.00 N ATOM 316 CA MET A 22 -4.563 -6.765 -10.261 1.00 0.00 C ATOM 317 C MET A 22 -5.785 -7.556 -10.717 1.00 0.00 C ATOM 318 O MET A 22 -5.803 -8.783 -10.620 1.00 0.00 O ATOM 319 CB MET A 22 -3.412 -6.794 -11.279 1.00 0.00 C ATOM 320 CG MET A 22 -2.728 -8.160 -11.409 1.00 0.00 C ATOM 321 SD MET A 22 -1.291 -8.212 -12.512 1.00 0.00 S ATOM 322 CE MET A 22 -2.088 -7.906 -14.106 1.00 0.00 C ATOM 0 H MET A 22 -4.058 -8.282 -8.929 1.00 0.00 H new ATOM 0 HA MET A 22 -4.862 -5.720 -10.175 1.00 0.00 H new ATOM 0 HB2 MET A 22 -3.796 -6.497 -12.255 1.00 0.00 H new ATOM 0 HB3 MET A 22 -2.667 -6.052 -10.991 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.415 -8.486 -10.417 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.463 -8.882 -11.764 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.368 -8.064 -14.909 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.927 -8.591 -14.231 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.450 -6.878 -14.140 1.00 0.00 H new ATOM 332 N VAL A 23 -6.806 -6.836 -11.197 1.00 0.00 N ATOM 333 CA VAL A 23 -8.068 -7.402 -11.643 1.00 0.00 C ATOM 334 C VAL A 23 -7.852 -8.102 -12.986 1.00 0.00 C ATOM 335 O VAL A 23 -7.900 -7.465 -14.035 1.00 0.00 O ATOM 336 CB VAL A 23 -9.133 -6.292 -11.739 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.479 -6.842 -12.226 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.392 -5.636 -10.378 1.00 0.00 C ATOM 0 H VAL A 23 -6.769 -5.820 -11.285 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.429 -8.140 -10.926 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.735 -5.564 -12.446 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.205 -6.031 -12.281 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.355 -7.286 -13.214 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.835 -7.601 -11.530 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.148 -4.859 -10.487 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.744 -6.389 -9.672 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.468 -5.193 -10.006 1.00 0.00 H new ATOM 348 N LYS A 24 -7.616 -9.415 -12.955 1.00 0.00 N ATOM 349 CA LYS A 24 -7.500 -10.247 -14.135 1.00 0.00 C ATOM 350 C LYS A 24 -8.913 -10.433 -14.691 1.00 0.00 C ATOM 351 O LYS A 24 -9.675 -11.256 -14.184 1.00 0.00 O ATOM 352 CB LYS A 24 -6.826 -11.569 -13.732 1.00 0.00 C ATOM 353 CG LYS A 24 -6.383 -12.442 -14.912 1.00 0.00 C ATOM 354 CD LYS A 24 -7.552 -13.043 -15.701 1.00 0.00 C ATOM 355 CE LYS A 24 -7.037 -14.143 -16.625 1.00 0.00 C ATOM 356 NZ LYS A 24 -8.125 -14.717 -17.435 1.00 0.00 N ATOM 0 H LYS A 24 -7.499 -9.933 -12.084 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.882 -9.802 -14.915 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.956 -11.345 -13.115 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.517 -12.141 -13.113 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.770 -11.844 -15.586 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.753 -13.250 -14.540 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.296 -13.449 -15.015 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.047 -12.267 -16.284 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.267 -13.738 -17.282 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.569 -14.929 -16.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.743 -15.462 -18.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.847 -15.125 -16.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.555 -13.971 -18.018 1.00 0.00 H new ATOM 370 N ASP A 25 -9.251 -9.654 -15.727 1.00 0.00 N ATOM 371 CA ASP A 25 -10.530 -9.704 -16.421 1.00 0.00 C ATOM 372 C ASP A 25 -10.294 -9.795 -17.931 1.00 0.00 C ATOM 373 O ASP A 25 -9.249 -9.379 -18.429 1.00 0.00 O ATOM 374 CB ASP A 25 -11.352 -8.466 -16.053 1.00 0.00 C ATOM 375 CG ASP A 25 -12.761 -8.525 -16.629 1.00 0.00 C ATOM 376 OD1 ASP A 25 -13.577 -9.279 -16.055 1.00 0.00 O ATOM 377 OD2 ASP A 25 -12.996 -7.823 -17.636 1.00 0.00 O ATOM 0 H ASP A 25 -8.618 -8.953 -16.111 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.090 -10.589 -16.117 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.407 -8.377 -14.968 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.847 -7.573 -16.421 1.00 0.00 H new ATOM 382 N LEU A 26 -11.274 -10.355 -18.650 1.00 0.00 N ATOM 383 CA LEU A 26 -11.195 -10.629 -20.078 1.00 0.00 C ATOM 384 C LEU A 26 -11.694 -9.451 -20.924 1.00 0.00 C ATOM 385 O LEU A 26 -11.320 -9.354 -22.092 1.00 0.00 O ATOM 386 CB LEU A 26 -12.000 -11.897 -20.409 1.00 0.00 C ATOM 387 CG LEU A 26 -11.441 -13.230 -19.870 1.00 0.00 C ATOM 388 CD1 LEU A 26 -10.025 -13.520 -20.382 1.00 0.00 C ATOM 389 CD2 LEU A 26 -11.482 -13.355 -18.341 1.00 0.00 C ATOM 0 H LEU A 26 -12.164 -10.635 -18.238 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.145 -10.782 -20.327 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.011 -11.770 -20.021 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.082 -11.975 -21.493 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.120 -13.984 -20.268 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.678 -14.469 -19.974 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.036 -13.576 -21.471 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.353 -12.722 -20.066 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.071 -14.320 -18.044 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.890 -12.556 -17.895 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.513 -13.278 -17.997 1.00 0.00 H new ATOM 401 N SER A 27 -12.525 -8.563 -20.362 1.00 0.00 N ATOM 402 CA SER A 27 -13.142 -7.468 -21.103 1.00 0.00 C ATOM 403 C SER A 27 -12.229 -6.243 -21.069 1.00 0.00 C ATOM 404 O SER A 27 -11.924 -5.680 -22.119 1.00 0.00 O ATOM 405 CB SER A 27 -14.526 -7.157 -20.519 1.00 0.00 C ATOM 406 OG SER A 27 -15.198 -6.211 -21.325 1.00 0.00 O ATOM 0 H SER A 27 -12.786 -8.589 -19.376 1.00 0.00 H new ATOM 0 HA SER A 27 -13.277 -7.758 -22.145 1.00 0.00 H new ATOM 0 HB2 SER A 27 -15.114 -8.072 -20.454 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.422 -6.772 -19.505 1.00 0.00 H new ATOM 0 HG SER A 27 -16.080 -6.023 -20.942 1.00 0.00 H new ATOM 412 N ASN A 28 -11.795 -5.840 -19.868 1.00 0.00 N ATOM 413 CA ASN A 28 -10.838 -4.762 -19.647 1.00 0.00 C ATOM 414 C ASN A 28 -9.549 -5.378 -19.077 1.00 0.00 C ATOM 415 O ASN A 28 -9.634 -6.347 -18.324 1.00 0.00 O ATOM 416 CB ASN A 28 -11.467 -3.651 -18.789 1.00 0.00 C ATOM 417 CG ASN A 28 -12.374 -4.140 -17.656 1.00 0.00 C ATOM 418 OD1 ASN A 28 -11.925 -5.117 -16.870 1.00 0.00 O flip ATOM 419 ND2 ASN A 28 -13.484 -3.639 -17.495 1.00 0.00 N flip ATOM 0 H ASN A 28 -12.113 -6.272 -19.000 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.566 -4.262 -20.577 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.667 -3.049 -18.359 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.046 -2.995 -19.439 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.801 -2.892 -18.113 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -14.089 -3.970 -16.743 1.00 0.00 H new ATOM 426 N PRO A 29 -8.362 -4.842 -19.420 1.00 0.00 N ATOM 427 CA PRO A 29 -7.061 -5.402 -19.060 1.00 0.00 C ATOM 428 C PRO A 29 -6.818 -5.575 -17.557 1.00 0.00 C ATOM 429 O PRO A 29 -6.979 -6.682 -17.045 1.00 0.00 O ATOM 430 CB PRO A 29 -6.015 -4.517 -19.750 1.00 0.00 C ATOM 431 CG PRO A 29 -6.740 -3.188 -19.953 1.00 0.00 C ATOM 432 CD PRO A 29 -8.182 -3.627 -20.199 1.00 0.00 C ATOM 0 HA PRO A 29 -7.000 -6.434 -19.407 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.124 -4.397 -19.134 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.691 -4.945 -20.699 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.657 -2.543 -19.078 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.336 -2.631 -20.799 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.885 -2.854 -19.887 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.360 -3.811 -21.258 1.00 0.00 H new ATOM 440 N SER A 30 -6.417 -4.510 -16.849 1.00 0.00 N ATOM 441 CA SER A 30 -6.053 -4.584 -15.439 1.00 0.00 C ATOM 442 C SER A 30 -6.330 -3.266 -14.722 1.00 0.00 C ATOM 443 O SER A 30 -6.090 -2.191 -15.271 1.00 0.00 O ATOM 444 CB SER A 30 -4.570 -4.945 -15.287 1.00 0.00 C ATOM 445 OG SER A 30 -4.295 -6.175 -15.923 1.00 0.00 O ATOM 0 H SER A 30 -6.338 -3.573 -17.245 1.00 0.00 H new ATOM 0 HA SER A 30 -6.666 -5.362 -14.983 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.952 -4.158 -15.720 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.311 -5.009 -14.230 1.00 0.00 H new ATOM 0 HG SER A 30 -3.334 -6.243 -16.103 1.00 0.00 H new ATOM 451 N ARG A 31 -6.833 -3.378 -13.489 1.00 0.00 N ATOM 452 CA ARG A 31 -7.075 -2.290 -12.556 1.00 0.00 C ATOM 453 C ARG A 31 -6.400 -2.726 -11.259 1.00 0.00 C ATOM 454 O ARG A 31 -6.579 -3.869 -10.839 1.00 0.00 O ATOM 455 CB ARG A 31 -8.579 -2.071 -12.332 1.00 0.00 C ATOM 456 CG ARG A 31 -9.297 -1.535 -13.582 1.00 0.00 C ATOM 457 CD ARG A 31 -10.509 -2.397 -13.959 1.00 0.00 C ATOM 458 NE ARG A 31 -10.128 -3.788 -14.227 1.00 0.00 N ATOM 459 CZ ARG A 31 -9.514 -4.215 -15.339 1.00 0.00 C ATOM 460 NH1 ARG A 31 -9.184 -3.359 -16.315 1.00 0.00 N ATOM 461 NH2 ARG A 31 -9.237 -5.515 -15.476 1.00 0.00 N ATOM 0 H ARG A 31 -7.095 -4.284 -13.100 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.683 -1.345 -12.931 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.038 -3.013 -12.031 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.721 -1.370 -11.509 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.622 -0.510 -13.403 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.598 -1.506 -14.418 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.239 -2.370 -13.150 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.993 -1.977 -14.840 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.347 -4.483 -13.513 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.400 -2.367 -16.218 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.717 -3.699 -17.155 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.493 -6.171 -14.738 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.770 -5.851 -16.318 1.00 0.00 H new ATOM 475 N TYR A 32 -5.613 -1.843 -10.638 1.00 0.00 N ATOM 476 CA TYR A 32 -4.838 -2.189 -9.457 1.00 0.00 C ATOM 477 C TYR A 32 -5.634 -1.940 -8.178 1.00 0.00 C ATOM 478 O TYR A 32 -6.365 -0.957 -8.069 1.00 0.00 O ATOM 479 CB TYR A 32 -3.527 -1.405 -9.446 1.00 0.00 C ATOM 480 CG TYR A 32 -2.555 -1.779 -10.550 1.00 0.00 C ATOM 481 CD1 TYR A 32 -2.018 -3.080 -10.610 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.174 -0.826 -11.512 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.013 -3.385 -11.543 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.163 -1.128 -12.440 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.563 -2.399 -12.437 1.00 0.00 C ATOM 486 OH TYR A 32 0.453 -2.674 -13.303 1.00 0.00 O ATOM 0 H TYR A 32 -5.500 -0.876 -10.942 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.610 -3.254 -9.495 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.755 -0.342 -9.526 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.038 -1.555 -8.484 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.379 -3.844 -9.938 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.659 0.139 -11.537 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.587 -4.377 -11.573 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.847 -0.383 -13.156 1.00 0.00 H new ATOM 0 HH TYR A 32 0.395 -3.610 -13.589 1.00 0.00 H new ATOM 496 N LEU A 33 -5.466 -2.849 -7.212 1.00 0.00 N ATOM 497 CA LEU A 33 -6.027 -2.782 -5.872 1.00 0.00 C ATOM 498 C LEU A 33 -4.925 -3.269 -4.939 1.00 0.00 C ATOM 499 O LEU A 33 -4.530 -4.431 -5.014 1.00 0.00 O ATOM 500 CB LEU A 33 -7.293 -3.651 -5.802 1.00 0.00 C ATOM 501 CG LEU A 33 -8.069 -3.619 -4.470 1.00 0.00 C ATOM 502 CD1 LEU A 33 -7.372 -4.363 -3.322 1.00 0.00 C ATOM 503 CD2 LEU A 33 -8.426 -2.194 -4.034 1.00 0.00 C ATOM 0 H LEU A 33 -4.907 -3.690 -7.357 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.335 -1.776 -5.587 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.968 -3.338 -6.599 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.012 -4.683 -6.010 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.991 -4.159 -4.684 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.981 -4.294 -2.421 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.243 -5.411 -3.593 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.397 -3.913 -3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.971 -2.228 -3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.513 -1.614 -3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.048 -1.725 -4.796 1.00 0.00 H new ATOM 515 N CYS A 34 -4.419 -2.379 -4.078 1.00 0.00 N ATOM 516 CA CYS A 34 -3.291 -2.663 -3.206 1.00 0.00 C ATOM 517 C CYS A 34 -3.712 -2.725 -1.743 1.00 0.00 C ATOM 518 O CYS A 34 -4.190 -1.732 -1.197 1.00 0.00 O ATOM 519 CB CYS A 34 -2.223 -1.584 -3.387 1.00 0.00 C ATOM 520 SG CYS A 34 -1.521 -1.479 -5.048 1.00 0.00 S ATOM 0 H CYS A 34 -4.790 -1.435 -3.972 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.890 -3.639 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.657 -0.618 -3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.416 -1.770 -2.678 1.00 0.00 H new ATOM 525 N LYS A 35 -3.521 -3.889 -1.107 1.00 0.00 N ATOM 526 CA LYS A 35 -3.757 -4.052 0.317 1.00 0.00 C ATOM 527 C LYS A 35 -2.478 -3.560 0.995 1.00 0.00 C ATOM 528 O LYS A 35 -1.566 -4.337 1.281 1.00 0.00 O ATOM 529 CB LYS A 35 -4.102 -5.505 0.671 1.00 0.00 C ATOM 530 CG LYS A 35 -5.373 -5.975 -0.051 1.00 0.00 C ATOM 531 CD LYS A 35 -6.008 -7.195 0.628 1.00 0.00 C ATOM 532 CE LYS A 35 -5.116 -8.440 0.616 1.00 0.00 C ATOM 533 NZ LYS A 35 -5.732 -9.544 1.370 1.00 0.00 N ATOM 0 H LYS A 35 -3.199 -4.737 -1.573 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.620 -3.480 0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.269 -6.154 0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.240 -5.595 1.748 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.096 -5.160 -0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.131 -6.222 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.248 -6.941 1.660 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.949 -7.428 0.130 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.939 -8.753 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.145 -8.199 1.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.106 -10.374 1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.879 -9.251 2.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.648 -9.788 0.942 1.00 0.00 H new ATOM 547 N CYS A 36 -2.402 -2.243 1.214 1.00 0.00 N ATOM 548 CA CYS A 36 -1.212 -1.603 1.745 1.00 0.00 C ATOM 549 C CYS A 36 -1.044 -1.858 3.237 1.00 0.00 C ATOM 550 O CYS A 36 -1.995 -2.214 3.933 1.00 0.00 O ATOM 551 CB CYS A 36 -1.199 -0.114 1.400 1.00 0.00 C ATOM 552 SG CYS A 36 -1.114 0.176 -0.385 1.00 0.00 S ATOM 0 H CYS A 36 -3.169 -1.597 1.025 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.345 -2.056 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.097 0.357 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.346 0.362 1.884 1.00 0.00 H new ATOM 557 N GLN A 37 0.191 -1.678 3.717 1.00 0.00 N ATOM 558 CA GLN A 37 0.547 -1.921 5.103 1.00 0.00 C ATOM 559 C GLN A 37 -0.134 -0.874 5.991 1.00 0.00 C ATOM 560 O GLN A 37 -0.371 0.246 5.536 1.00 0.00 O ATOM 561 CB GLN A 37 2.078 -1.897 5.247 1.00 0.00 C ATOM 562 CG GLN A 37 2.765 -2.988 4.410 1.00 0.00 C ATOM 563 CD GLN A 37 2.276 -4.396 4.754 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.065 -4.716 5.922 1.00 0.00 O ATOM 565 NE2 GLN A 37 2.088 -5.241 3.739 1.00 0.00 N ATOM 0 H GLN A 37 0.971 -1.357 3.144 1.00 0.00 H new ATOM 0 HA GLN A 37 0.200 -2.904 5.423 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.453 -0.920 4.943 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.343 -2.028 6.296 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.586 -2.795 3.352 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.842 -2.934 4.566 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.274 -4.939 2.783 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.758 -6.189 3.919 1.00 0.00 H new ATOM 574 N PRO A 38 -0.474 -1.221 7.243 1.00 0.00 N ATOM 575 CA PRO A 38 -1.197 -0.338 8.141 1.00 0.00 C ATOM 576 C PRO A 38 -0.345 0.887 8.475 1.00 0.00 C ATOM 577 O PRO A 38 0.667 0.775 9.165 1.00 0.00 O ATOM 578 CB PRO A 38 -1.531 -1.179 9.377 1.00 0.00 C ATOM 579 CG PRO A 38 -0.461 -2.269 9.372 1.00 0.00 C ATOM 580 CD PRO A 38 -0.223 -2.503 7.881 1.00 0.00 C ATOM 0 HA PRO A 38 -2.113 0.051 7.696 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.492 -0.584 10.289 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.534 -1.602 9.315 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.447 -1.946 9.881 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.803 -3.174 9.874 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.796 -2.842 7.694 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.891 -3.272 7.493 1.00 0.00 H new ATOM 588 N GLY A 39 -0.772 2.049 7.970 1.00 0.00 N ATOM 589 CA GLY A 39 -0.133 3.332 8.196 1.00 0.00 C ATOM 590 C GLY A 39 0.545 3.868 6.938 1.00 0.00 C ATOM 591 O GLY A 39 1.658 4.384 7.026 1.00 0.00 O ATOM 0 H GLY A 39 -1.598 2.115 7.375 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.877 4.051 8.540 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.606 3.233 8.991 1.00 0.00 H new ATOM 595 N PHE A 40 -0.121 3.761 5.779 1.00 0.00 N ATOM 596 CA PHE A 40 0.345 4.324 4.517 1.00 0.00 C ATOM 597 C PHE A 40 -0.830 4.904 3.738 1.00 0.00 C ATOM 598 O PHE A 40 -1.959 4.430 3.858 1.00 0.00 O ATOM 599 CB PHE A 40 1.109 3.289 3.682 1.00 0.00 C ATOM 600 CG PHE A 40 2.506 3.045 4.211 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.568 3.854 3.769 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.741 2.043 5.169 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.823 3.762 4.394 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.008 1.922 5.763 1.00 0.00 C ATOM 605 CZ PHE A 40 5.043 2.799 5.394 1.00 0.00 C ATOM 0 H PHE A 40 -1.012 3.272 5.698 1.00 0.00 H new ATOM 0 HA PHE A 40 1.045 5.129 4.742 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.556 2.350 3.676 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.168 3.631 2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.419 4.544 2.952 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.947 1.366 5.448 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.620 4.432 4.106 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.187 1.156 6.503 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.006 2.733 5.878 1.00 0.00 H new ATOM 615 N THR A 41 -0.543 5.939 2.942 1.00 0.00 N ATOM 616 CA THR A 41 -1.501 6.628 2.096 1.00 0.00 C ATOM 617 C THR A 41 -0.790 7.180 0.857 1.00 0.00 C ATOM 618 O THR A 41 0.434 7.098 0.734 1.00 0.00 O ATOM 619 CB THR A 41 -2.239 7.712 2.903 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.338 8.202 2.163 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.328 8.883 3.288 1.00 0.00 C ATOM 0 H THR A 41 0.398 6.327 2.872 1.00 0.00 H new ATOM 0 HA THR A 41 -2.262 5.932 1.745 1.00 0.00 H new ATOM 0 HB THR A 41 -2.581 7.241 3.825 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.803 8.890 2.684 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.900 9.618 3.855 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.502 8.516 3.898 1.00 0.00 H new ATOM 0 HG23 THR A 41 -0.933 9.349 2.385 1.00 0.00 H new ATOM 629 N GLY A 42 -1.584 7.739 -0.060 1.00 0.00 N ATOM 630 CA GLY A 42 -1.142 8.222 -1.356 1.00 0.00 C ATOM 631 C GLY A 42 -1.472 7.174 -2.416 1.00 0.00 C ATOM 632 O GLY A 42 -1.729 6.015 -2.088 1.00 0.00 O ATOM 0 H GLY A 42 -2.584 7.869 0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.633 9.166 -1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.070 8.416 -1.340 1.00 0.00 H new ATOM 636 N ALA A 43 -1.469 7.590 -3.688 1.00 0.00 N ATOM 637 CA ALA A 43 -1.846 6.761 -4.828 1.00 0.00 C ATOM 638 C ALA A 43 -1.133 5.406 -4.832 1.00 0.00 C ATOM 639 O ALA A 43 -1.749 4.390 -5.149 1.00 0.00 O ATOM 640 CB ALA A 43 -1.556 7.522 -6.125 1.00 0.00 C ATOM 0 H ALA A 43 -1.197 8.536 -3.954 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.913 6.551 -4.748 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.836 6.906 -6.979 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.132 8.447 -6.141 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.493 7.756 -6.180 1.00 0.00 H new ATOM 646 N ARG A 44 0.159 5.403 -4.480 1.00 0.00 N ATOM 647 CA ARG A 44 1.011 4.222 -4.480 1.00 0.00 C ATOM 648 C ARG A 44 1.481 3.861 -3.061 1.00 0.00 C ATOM 649 O ARG A 44 2.479 3.157 -2.920 1.00 0.00 O ATOM 650 CB ARG A 44 2.192 4.483 -5.427 1.00 0.00 C ATOM 651 CG ARG A 44 1.723 4.717 -6.872 1.00 0.00 C ATOM 652 CD ARG A 44 2.908 4.947 -7.815 1.00 0.00 C ATOM 653 NE ARG A 44 3.837 3.811 -7.818 1.00 0.00 N ATOM 654 CZ ARG A 44 4.973 3.760 -8.533 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.320 4.773 -9.340 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.770 2.689 -8.440 1.00 0.00 N ATOM 0 H ARG A 44 0.647 6.247 -4.181 1.00 0.00 H new ATOM 0 HA ARG A 44 0.446 3.360 -4.834 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.751 5.353 -5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.875 3.634 -5.399 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.147 3.857 -7.213 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.057 5.580 -6.905 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.539 5.116 -8.827 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.440 5.850 -7.515 1.00 0.00 H new ATOM 0 HE ARG A 44 3.604 3.005 -7.238 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.719 5.594 -9.416 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.185 4.723 -9.878 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.514 1.915 -7.828 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.633 2.647 -8.982 1.00 0.00 H new ATOM 670 N CYS A 45 0.775 4.324 -2.015 1.00 0.00 N ATOM 671 CA CYS A 45 1.092 4.034 -0.614 1.00 0.00 C ATOM 672 C CYS A 45 2.539 4.417 -0.291 1.00 0.00 C ATOM 673 O CYS A 45 3.300 3.618 0.251 1.00 0.00 O ATOM 674 CB CYS A 45 0.756 2.574 -0.295 1.00 0.00 C ATOM 675 SG CYS A 45 -1.001 2.207 -0.550 1.00 0.00 S ATOM 0 H CYS A 45 -0.045 4.920 -2.126 1.00 0.00 H new ATOM 0 HA CYS A 45 0.472 4.649 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.358 1.918 -0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.025 2.358 0.739 1.00 0.00 H new ATOM 680 N THR A 46 2.902 5.655 -0.641 1.00 0.00 N ATOM 681 CA THR A 46 4.240 6.217 -0.540 1.00 0.00 C ATOM 682 C THR A 46 4.432 6.932 0.794 1.00 0.00 C ATOM 683 O THR A 46 5.481 6.801 1.423 1.00 0.00 O ATOM 684 CB THR A 46 4.438 7.218 -1.690 1.00 0.00 C ATOM 685 OG1 THR A 46 3.313 8.072 -1.785 1.00 0.00 O ATOM 686 CG2 THR A 46 4.627 6.496 -3.025 1.00 0.00 C ATOM 0 H THR A 46 2.230 6.322 -1.022 1.00 0.00 H new ATOM 0 HA THR A 46 4.971 5.411 -0.603 1.00 0.00 H new ATOM 0 HB THR A 46 5.334 7.800 -1.475 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.446 8.708 -2.518 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.765 7.230 -3.819 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.505 5.852 -2.969 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.746 5.891 -3.239 1.00 0.00 H new ATOM 694 N GLU A 47 3.413 7.687 1.214 1.00 0.00 N ATOM 695 CA GLU A 47 3.457 8.531 2.391 1.00 0.00 C ATOM 696 C GLU A 47 3.018 7.736 3.616 1.00 0.00 C ATOM 697 O GLU A 47 1.896 7.238 3.659 1.00 0.00 O ATOM 698 CB GLU A 47 2.536 9.732 2.135 1.00 0.00 C ATOM 699 CG GLU A 47 2.423 10.678 3.332 1.00 0.00 C ATOM 700 CD GLU A 47 3.773 11.274 3.723 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.152 12.283 3.089 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.405 10.710 4.643 1.00 0.00 O ATOM 0 H GLU A 47 2.517 7.723 0.727 1.00 0.00 H new ATOM 0 HA GLU A 47 4.469 8.885 2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.908 10.289 1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.542 9.369 1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.728 11.483 3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.006 10.138 4.182 1.00 0.00 H new ATOM 709 N ASN A 48 3.904 7.630 4.612 1.00 0.00 N ATOM 710 CA ASN A 48 3.605 6.998 5.888 1.00 0.00 C ATOM 711 C ASN A 48 2.693 7.900 6.724 1.00 0.00 C ATOM 712 O ASN A 48 2.822 9.123 6.684 1.00 0.00 O ATOM 713 CB ASN A 48 4.906 6.682 6.637 1.00 0.00 C ATOM 714 CG ASN A 48 5.706 7.943 6.963 1.00 0.00 C ATOM 715 OD1 ASN A 48 6.419 8.461 6.108 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.591 8.439 8.197 1.00 0.00 N ATOM 0 H ASN A 48 4.857 7.987 4.548 1.00 0.00 H new ATOM 0 HA ASN A 48 3.080 6.060 5.708 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.672 6.153 7.561 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.518 6.012 6.033 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.107 9.279 8.459 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.987 7.978 8.878 1.00 0.00 H new ATOM 723 N VAL A 49 1.775 7.290 7.480 1.00 0.00 N ATOM 724 CA VAL A 49 0.830 7.973 8.356 1.00 0.00 C ATOM 725 C VAL A 49 0.556 7.098 9.583 1.00 0.00 C ATOM 726 O VAL A 49 0.736 5.884 9.513 1.00 0.00 O ATOM 727 CB VAL A 49 -0.485 8.283 7.611 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.363 9.547 6.754 1.00 0.00 C ATOM 729 CG2 VAL A 49 -0.978 7.117 6.746 1.00 0.00 C ATOM 0 H VAL A 49 1.669 6.276 7.497 1.00 0.00 H new ATOM 0 HA VAL A 49 1.263 8.921 8.675 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.228 8.449 8.391 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.308 9.734 6.244 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.121 10.397 7.392 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.427 9.411 6.015 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.906 7.400 6.249 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.224 6.876 5.997 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.155 6.246 7.376 1.00 0.00 H new