USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 347 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 Single : A 1 GLY N :NH3+ -164:sc= 1.16 (180deg=0.974) USER MOD Single : A 5 GLN : amide:sc= 0.987 K(o=0.99,f=0) USER MOD Single : A 8 THR OG1 : rot 160:sc= 0.00969 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -124:sc= 0.0324 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.625 K(o=0.62,f=-4.7!) USER MOD Single : A 18 ASN : amide:sc= 0.881 K(o=0.88,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.238 X(o=0.24,f=-0.0032) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.0336 K(o=0.034,f=-0.81) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.939 4.406 -1.101 1.00 0.00 N ATOM 2 CA GLY A 1 -4.749 3.574 -2.311 1.00 0.00 C ATOM 3 C GLY A 1 -3.323 3.048 -2.439 1.00 0.00 C ATOM 4 O GLY A 1 -2.459 3.365 -1.622 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.956 4.513 -0.910 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.480 3.947 -0.288 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.515 5.343 -1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.442 2.733 -2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.997 4.162 -3.195 1.00 0.00 H new ATOM 10 N ILE A 2 -3.067 2.227 -3.464 1.00 0.00 N ATOM 11 CA ILE A 2 -1.796 1.493 -3.619 1.00 0.00 C ATOM 12 C ILE A 2 -0.670 2.299 -4.288 1.00 0.00 C ATOM 13 O ILE A 2 0.492 2.184 -3.896 1.00 0.00 O ATOM 14 CB ILE A 2 -2.058 0.153 -4.338 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.876 -0.809 -4.115 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.426 0.320 -5.822 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.122 -2.219 -4.652 1.00 0.00 C ATOM 0 H ILE A 2 -3.735 2.049 -4.214 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.419 1.300 -2.615 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.944 -0.294 -3.888 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.012 -0.397 -4.594 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.663 -0.868 -3.048 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.597 -0.660 -6.267 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.332 0.920 -5.907 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.610 0.819 -6.345 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.247 -2.840 -4.459 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.990 -2.651 -4.155 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.304 -2.173 -5.726 1.00 0.00 H new ATOM 29 N VAL A 3 -0.984 3.142 -5.278 1.00 0.00 N ATOM 30 CA VAL A 3 0.034 3.876 -6.054 1.00 0.00 C ATOM 31 C VAL A 3 0.797 4.888 -5.188 1.00 0.00 C ATOM 32 O VAL A 3 2.018 4.988 -5.277 1.00 0.00 O ATOM 33 CB VAL A 3 -0.594 4.505 -7.314 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.603 5.619 -7.014 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.481 5.017 -8.272 1.00 0.00 C ATOM 0 H VAL A 3 -1.943 3.337 -5.566 1.00 0.00 H new ATOM 0 HA VAL A 3 0.785 3.163 -6.395 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.152 3.699 -7.790 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.001 6.011 -7.950 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.419 5.219 -6.412 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.108 6.421 -6.466 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.007 5.455 -9.150 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.085 5.773 -7.771 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.119 4.188 -8.579 1.00 0.00 H new ATOM 45 N GLU A 4 0.114 5.526 -4.238 1.00 0.00 N ATOM 46 CA GLU A 4 0.699 6.418 -3.223 1.00 0.00 C ATOM 47 C GLU A 4 1.475 5.682 -2.106 1.00 0.00 C ATOM 48 O GLU A 4 1.888 6.302 -1.122 1.00 0.00 O ATOM 49 CB GLU A 4 -0.396 7.346 -2.663 1.00 0.00 C ATOM 50 CG GLU A 4 -1.454 6.594 -1.840 1.00 0.00 C ATOM 51 CD GLU A 4 -2.635 7.480 -1.398 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.434 8.644 -0.971 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.789 6.983 -1.448 1.00 0.00 O ATOM 0 H GLU A 4 -0.898 5.436 -4.146 1.00 0.00 H new ATOM 0 HA GLU A 4 1.460 7.020 -3.720 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.067 8.110 -2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.885 7.862 -3.489 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.836 5.761 -2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.979 6.168 -0.956 1.00 0.00 H new ATOM 60 N GLN A 5 1.675 4.366 -2.242 1.00 0.00 N ATOM 61 CA GLN A 5 2.499 3.521 -1.367 1.00 0.00 C ATOM 62 C GLN A 5 3.548 2.674 -2.119 1.00 0.00 C ATOM 63 O GLN A 5 4.462 2.155 -1.478 1.00 0.00 O ATOM 64 CB GLN A 5 1.579 2.601 -0.540 1.00 0.00 C ATOM 65 CG GLN A 5 0.622 3.328 0.427 1.00 0.00 C ATOM 66 CD GLN A 5 1.343 3.962 1.619 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.456 3.383 2.693 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.862 5.166 1.495 1.00 0.00 N ATOM 0 H GLN A 5 1.247 3.835 -3.001 1.00 0.00 H new ATOM 0 HA GLN A 5 3.064 4.194 -0.722 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.986 1.995 -1.225 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.200 1.915 0.036 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.083 4.103 -0.118 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.122 2.620 0.794 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.781 5.668 0.611 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.345 5.597 2.283 1.00 0.00 H new ATOM 77 N CYS A 6 3.432 2.530 -3.449 1.00 0.00 N ATOM 78 CA CYS A 6 4.333 1.730 -4.298 1.00 0.00 C ATOM 79 C CYS A 6 5.088 2.533 -5.383 1.00 0.00 C ATOM 80 O CYS A 6 6.144 2.089 -5.838 1.00 0.00 O ATOM 81 CB CYS A 6 3.506 0.624 -4.960 1.00 0.00 C ATOM 82 SG CYS A 6 3.019 -0.765 -3.903 1.00 0.00 S ATOM 0 H CYS A 6 2.687 2.980 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 6 5.110 1.332 -3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.602 1.074 -5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.076 0.229 -5.801 1.00 0.00 H new ATOM 87 N CYS A 7 4.584 3.704 -5.786 1.00 0.00 N ATOM 88 CA CYS A 7 5.218 4.586 -6.778 1.00 0.00 C ATOM 89 C CYS A 7 5.958 5.769 -6.125 1.00 0.00 C ATOM 90 O CYS A 7 7.018 6.179 -6.599 1.00 0.00 O ATOM 91 CB CYS A 7 4.134 5.067 -7.754 1.00 0.00 C ATOM 92 SG CYS A 7 4.689 6.157 -9.094 1.00 0.00 S ATOM 0 H CYS A 7 3.705 4.075 -5.425 1.00 0.00 H new ATOM 0 HA CYS A 7 5.982 4.026 -7.317 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.660 4.192 -8.198 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.366 5.589 -7.183 1.00 0.00 H new ATOM 97 N THR A 8 5.434 6.286 -5.009 1.00 0.00 N ATOM 98 CA THR A 8 6.045 7.367 -4.209 1.00 0.00 C ATOM 99 C THR A 8 7.278 6.891 -3.428 1.00 0.00 C ATOM 100 O THR A 8 8.255 7.629 -3.278 1.00 0.00 O ATOM 101 CB THR A 8 5.019 7.919 -3.206 1.00 0.00 C ATOM 102 OG1 THR A 8 4.436 6.836 -2.515 1.00 0.00 O ATOM 103 CG2 THR A 8 3.901 8.693 -3.900 1.00 0.00 C ATOM 0 H THR A 8 4.549 5.959 -4.622 1.00 0.00 H new ATOM 0 HA THR A 8 6.360 8.140 -4.910 1.00 0.00 H new ATOM 0 HB THR A 8 5.542 8.597 -2.531 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.037 7.158 -1.679 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.199 9.065 -3.154 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.326 9.533 -4.449 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.378 8.034 -4.593 1.00 0.00 H new ATOM 111 N SER A 9 7.245 5.641 -2.969 1.00 0.00 N ATOM 112 CA SER A 9 8.340 4.878 -2.359 1.00 0.00 C ATOM 113 C SER A 9 8.157 3.386 -2.668 1.00 0.00 C ATOM 114 O SER A 9 7.068 2.959 -3.051 1.00 0.00 O ATOM 115 CB SER A 9 8.410 5.134 -0.844 1.00 0.00 C ATOM 116 OG SER A 9 7.190 4.825 -0.188 1.00 0.00 O ATOM 0 H SER A 9 6.388 5.091 -3.016 1.00 0.00 H new ATOM 0 HA SER A 9 9.288 5.208 -2.784 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.213 4.536 -0.414 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.661 6.180 -0.666 1.00 0.00 H new ATOM 0 HG SER A 9 7.281 5.001 0.772 1.00 0.00 H new ATOM 122 N ILE A 10 9.222 2.587 -2.563 1.00 0.00 N ATOM 123 CA ILE A 10 9.203 1.174 -2.978 1.00 0.00 C ATOM 124 C ILE A 10 8.425 0.305 -1.972 1.00 0.00 C ATOM 125 O ILE A 10 8.579 0.456 -0.756 1.00 0.00 O ATOM 126 CB ILE A 10 10.635 0.655 -3.251 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.357 1.580 -4.263 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.571 -0.800 -3.752 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.710 1.084 -4.782 1.00 0.00 C ATOM 0 H ILE A 10 10.120 2.895 -2.190 1.00 0.00 H new ATOM 0 HA ILE A 10 8.664 1.100 -3.922 1.00 0.00 H new ATOM 0 HB ILE A 10 11.212 0.669 -2.327 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.698 1.735 -5.117 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.505 2.553 -3.794 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.581 -1.164 -3.944 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.098 -1.425 -2.995 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.989 -0.843 -4.673 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.120 1.812 -5.482 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.397 0.958 -3.945 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.577 0.128 -5.289 1.00 0.00 H new ATOM 141 N CYS A 11 7.622 -0.635 -2.481 1.00 0.00 N ATOM 142 CA CYS A 11 6.800 -1.562 -1.698 1.00 0.00 C ATOM 143 C CYS A 11 7.167 -3.048 -1.908 1.00 0.00 C ATOM 144 O CYS A 11 7.836 -3.412 -2.881 1.00 0.00 O ATOM 145 CB CYS A 11 5.326 -1.277 -2.011 1.00 0.00 C ATOM 146 SG CYS A 11 4.757 -1.798 -3.647 1.00 0.00 S ATOM 0 H CYS A 11 7.523 -0.776 -3.486 1.00 0.00 H new ATOM 0 HA CYS A 11 6.997 -1.388 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.712 -1.771 -1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.153 -0.206 -1.910 1.00 0.00 H new ATOM 151 N SER A 12 6.715 -3.903 -0.990 1.00 0.00 N ATOM 152 CA SER A 12 6.929 -5.358 -0.980 1.00 0.00 C ATOM 153 C SER A 12 5.671 -6.136 -1.387 1.00 0.00 C ATOM 154 O SER A 12 4.550 -5.655 -1.227 1.00 0.00 O ATOM 155 CB SER A 12 7.419 -5.770 0.411 1.00 0.00 C ATOM 156 OG SER A 12 7.836 -7.122 0.405 1.00 0.00 O ATOM 0 H SER A 12 6.162 -3.588 -0.193 1.00 0.00 H new ATOM 0 HA SER A 12 7.685 -5.608 -1.725 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.246 -5.129 0.717 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.621 -5.632 1.141 1.00 0.00 H new ATOM 0 HG SER A 12 7.347 -7.618 1.094 1.00 0.00 H new ATOM 162 N LEU A 13 5.844 -7.368 -1.874 1.00 0.00 N ATOM 163 CA LEU A 13 4.770 -8.265 -2.320 1.00 0.00 C ATOM 164 C LEU A 13 3.694 -8.539 -1.256 1.00 0.00 C ATOM 165 O LEU A 13 2.521 -8.708 -1.591 1.00 0.00 O ATOM 166 CB LEU A 13 5.380 -9.567 -2.875 1.00 0.00 C ATOM 167 CG LEU A 13 5.910 -10.625 -1.882 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.420 -11.815 -2.692 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.073 -10.148 -1.013 1.00 0.00 C ATOM 0 H LEU A 13 6.770 -7.785 -1.973 1.00 0.00 H new ATOM 0 HA LEU A 13 4.234 -7.748 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.623 -10.047 -3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.204 -9.291 -3.533 1.00 0.00 H new ATOM 0 HG LEU A 13 5.081 -10.865 -1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.801 -12.579 -2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.604 -12.229 -3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.220 -11.487 -3.356 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.382 -10.952 -0.346 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.910 -9.863 -1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.757 -9.288 -0.422 1.00 0.00 H new ATOM 181 N TYR A 14 4.062 -8.484 0.024 1.00 0.00 N ATOM 182 CA TYR A 14 3.123 -8.634 1.145 1.00 0.00 C ATOM 183 C TYR A 14 2.103 -7.480 1.217 1.00 0.00 C ATOM 184 O TYR A 14 0.974 -7.662 1.675 1.00 0.00 O ATOM 185 CB TYR A 14 3.923 -8.724 2.449 1.00 0.00 C ATOM 186 CG TYR A 14 5.014 -9.781 2.458 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.706 -11.122 2.153 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.345 -9.425 2.759 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.720 -12.097 2.131 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.365 -10.399 2.739 1.00 0.00 C ATOM 191 CZ TYR A 14 7.053 -11.739 2.424 1.00 0.00 C ATOM 192 OH TYR A 14 8.029 -12.688 2.392 1.00 0.00 O ATOM 0 H TYR A 14 5.027 -8.333 0.318 1.00 0.00 H new ATOM 0 HA TYR A 14 2.548 -9.547 0.989 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.376 -7.753 2.648 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.233 -8.928 3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.686 -11.403 1.935 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.585 -8.401 3.006 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.478 -13.121 1.889 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.384 -10.120 2.964 1.00 0.00 H new ATOM 0 HH TYR A 14 8.891 -12.279 2.616 1.00 0.00 H new ATOM 202 N GLN A 15 2.484 -6.302 0.714 1.00 0.00 N ATOM 203 CA GLN A 15 1.624 -5.120 0.571 1.00 0.00 C ATOM 204 C GLN A 15 0.744 -5.192 -0.691 1.00 0.00 C ATOM 205 O GLN A 15 -0.284 -4.522 -0.753 1.00 0.00 O ATOM 206 CB GLN A 15 2.483 -3.839 0.548 1.00 0.00 C ATOM 207 CG GLN A 15 3.527 -3.773 1.678 1.00 0.00 C ATOM 208 CD GLN A 15 4.314 -2.471 1.646 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.445 -2.426 1.182 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.766 -1.372 2.118 1.00 0.00 N ATOM 0 H GLN A 15 3.435 -6.138 0.383 1.00 0.00 H new ATOM 0 HA GLN A 15 0.957 -5.095 1.432 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.995 -3.773 -0.412 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.827 -2.971 0.620 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.026 -3.871 2.641 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.214 -4.615 1.588 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.823 -1.399 2.507 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.284 -0.493 2.095 1.00 0.00 H new ATOM 219 N LEU A 16 1.111 -6.021 -1.679 1.00 0.00 N ATOM 220 CA LEU A 16 0.294 -6.288 -2.872 1.00 0.00 C ATOM 221 C LEU A 16 -0.782 -7.353 -2.601 1.00 0.00 C ATOM 222 O LEU A 16 -1.905 -7.227 -3.085 1.00 0.00 O ATOM 223 CB LEU A 16 1.185 -6.690 -4.063 1.00 0.00 C ATOM 224 CG LEU A 16 2.313 -5.711 -4.449 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.807 -6.048 -5.853 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.896 -4.244 -4.493 1.00 0.00 C ATOM 0 H LEU A 16 1.994 -6.531 -1.672 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.226 -5.365 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.636 -7.657 -3.839 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.545 -6.831 -4.934 1.00 0.00 H new ATOM 0 HG LEU A 16 3.069 -5.829 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.605 -5.360 -6.133 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.187 -7.070 -5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.983 -5.955 -6.561 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.752 -3.631 -4.773 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.101 -4.114 -5.227 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.536 -3.938 -3.511 1.00 0.00 H new ATOM 238 N GLU A 17 -0.497 -8.355 -1.760 1.00 0.00 N ATOM 239 CA GLU A 17 -1.486 -9.361 -1.325 1.00 0.00 C ATOM 240 C GLU A 17 -2.717 -8.760 -0.620 1.00 0.00 C ATOM 241 O GLU A 17 -3.796 -9.355 -0.643 1.00 0.00 O ATOM 242 CB GLU A 17 -0.828 -10.407 -0.411 1.00 0.00 C ATOM 243 CG GLU A 17 0.020 -11.409 -1.196 1.00 0.00 C ATOM 244 CD GLU A 17 0.503 -12.550 -0.281 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.513 -12.371 0.441 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.131 -13.633 -0.267 1.00 0.00 O ATOM 0 H GLU A 17 0.430 -8.495 -1.358 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.847 -9.833 -2.239 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.202 -9.902 0.325 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.601 -10.942 0.141 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.564 -11.820 -2.020 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.878 -10.901 -1.635 1.00 0.00 H new ATOM 253 N ASN A 18 -2.592 -7.552 -0.056 1.00 0.00 N ATOM 254 CA ASN A 18 -3.706 -6.771 0.491 1.00 0.00 C ATOM 255 C ASN A 18 -4.795 -6.435 -0.559 1.00 0.00 C ATOM 256 O ASN A 18 -5.961 -6.258 -0.201 1.00 0.00 O ATOM 257 CB ASN A 18 -3.105 -5.491 1.091 1.00 0.00 C ATOM 258 CG ASN A 18 -4.146 -4.575 1.718 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.648 -4.820 2.806 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.496 -3.492 1.059 1.00 0.00 N ATOM 0 H ASN A 18 -1.692 -7.081 0.034 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.220 -7.364 1.248 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.368 -5.763 1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.574 -4.946 0.310 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.187 -2.855 1.455 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.076 -3.289 0.152 1.00 0.00 H new ATOM 267 N TYR A 19 -4.422 -6.368 -1.842 1.00 0.00 N ATOM 268 CA TYR A 19 -5.290 -5.975 -2.962 1.00 0.00 C ATOM 269 C TYR A 19 -5.739 -7.148 -3.846 1.00 0.00 C ATOM 270 O TYR A 19 -6.619 -6.962 -4.688 1.00 0.00 O ATOM 271 CB TYR A 19 -4.569 -4.908 -3.793 1.00 0.00 C ATOM 272 CG TYR A 19 -4.277 -3.628 -3.037 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.109 -3.520 -2.258 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.172 -2.545 -3.117 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.865 -2.350 -1.512 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.921 -1.365 -2.396 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.779 -1.273 -1.570 1.00 0.00 C ATOM 278 OH TYR A 19 -3.549 -0.129 -0.871 1.00 0.00 O ATOM 0 H TYR A 19 -3.473 -6.594 -2.142 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.210 -5.574 -2.536 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.630 -5.322 -4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.177 -4.671 -4.666 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.400 -4.334 -2.232 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.055 -2.621 -3.735 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.981 -2.276 -0.896 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.601 -0.529 -2.473 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.280 0.504 -1.030 1.00 0.00 H new ATOM 288 N CYS A 20 -5.179 -8.352 -3.667 1.00 0.00 N ATOM 289 CA CYS A 20 -5.600 -9.561 -4.383 1.00 0.00 C ATOM 290 C CYS A 20 -7.007 -10.025 -3.949 1.00 0.00 C ATOM 291 O CYS A 20 -7.357 -9.983 -2.765 1.00 0.00 O ATOM 292 CB CYS A 20 -4.582 -10.694 -4.176 1.00 0.00 C ATOM 293 SG CYS A 20 -2.887 -10.411 -4.760 1.00 0.00 S ATOM 0 H CYS A 20 -4.413 -8.514 -3.014 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.644 -9.311 -5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.538 -10.917 -3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.965 -11.586 -4.672 1.00 0.00 H new ATOM 298 N ASN A 21 -7.794 -10.502 -4.916 1.00 0.00 N ATOM 299 CA ASN A 21 -9.081 -11.179 -4.710 1.00 0.00 C ATOM 300 C ASN A 21 -8.909 -12.587 -4.107 1.00 0.00 C ATOM 301 O ASN A 21 -7.868 -13.235 -4.351 1.00 0.00 O ATOM 302 CB ASN A 21 -9.821 -11.212 -6.068 1.00 0.00 C ATOM 303 CG ASN A 21 -11.195 -11.868 -6.004 1.00 0.00 C ATOM 304 OD1 ASN A 21 -11.407 -12.970 -6.492 1.00 0.00 O ATOM 305 ND2 ASN A 21 -12.167 -11.196 -5.428 1.00 0.00 N ATOM 306 OXT ASN A 21 -9.848 -13.076 -3.443 1.00 0.00 O ATOM 0 H ASN A 21 -7.545 -10.426 -5.902 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.674 -10.627 -3.980 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.933 -10.192 -6.435 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.207 -11.746 -6.793 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.106 -11.593 -5.386 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.982 -10.278 -5.023 1.00 0.00 H new ATOM 314 N PHE B 1 10.935 -11.264 -7.040 1.00 0.00 N ATOM 315 CA PHE B 1 9.825 -10.278 -7.064 1.00 0.00 C ATOM 316 C PHE B 1 10.341 -8.883 -7.411 1.00 0.00 C ATOM 317 O PHE B 1 11.327 -8.422 -6.832 1.00 0.00 O ATOM 318 CB PHE B 1 9.051 -10.257 -5.731 1.00 0.00 C ATOM 319 CG PHE B 1 8.085 -9.088 -5.607 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.859 -9.109 -6.298 1.00 0.00 C ATOM 321 CD2 PHE B 1 8.447 -7.947 -4.861 1.00 0.00 C ATOM 322 CE1 PHE B 1 5.990 -8.005 -6.226 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.562 -6.858 -4.760 1.00 0.00 C ATOM 324 CZ PHE B 1 6.337 -6.889 -5.445 1.00 0.00 C ATOM 0 H1 PHE B 1 10.559 -12.204 -6.802 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.388 -11.299 -7.975 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.636 -10.980 -6.326 1.00 0.00 H new ATOM 0 HA PHE B 1 9.130 -10.591 -7.843 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.496 -11.189 -5.628 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.764 -10.218 -4.907 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.585 -9.974 -6.884 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.406 -7.909 -4.366 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.057 -8.015 -6.770 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.824 -6.001 -4.157 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.658 -6.052 -5.372 1.00 0.00 H new ATOM 336 N VAL B 2 9.667 -8.175 -8.327 1.00 0.00 N ATOM 337 CA VAL B 2 10.059 -6.821 -8.754 1.00 0.00 C ATOM 338 C VAL B 2 9.641 -5.744 -7.748 1.00 0.00 C ATOM 339 O VAL B 2 8.460 -5.526 -7.498 1.00 0.00 O ATOM 340 CB VAL B 2 9.586 -6.473 -10.185 1.00 0.00 C ATOM 341 CG1 VAL B 2 10.420 -7.250 -11.212 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.100 -6.749 -10.461 1.00 0.00 C ATOM 0 H VAL B 2 8.831 -8.525 -8.796 1.00 0.00 H new ATOM 0 HA VAL B 2 11.149 -6.832 -8.782 1.00 0.00 H new ATOM 0 HB VAL B 2 9.725 -5.396 -10.275 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.082 -7.001 -12.218 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.471 -6.982 -11.105 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.300 -8.320 -11.043 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.864 -6.474 -11.489 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.893 -7.809 -10.313 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.488 -6.161 -9.778 1.00 0.00 H new ATOM 352 N ASN B 3 10.631 -5.040 -7.198 1.00 0.00 N ATOM 353 CA ASN B 3 10.476 -3.966 -6.209 1.00 0.00 C ATOM 354 C ASN B 3 11.271 -2.725 -6.658 1.00 0.00 C ATOM 355 O ASN B 3 12.335 -2.406 -6.138 1.00 0.00 O ATOM 356 CB ASN B 3 10.790 -4.497 -4.790 1.00 0.00 C ATOM 357 CG ASN B 3 12.191 -5.056 -4.576 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.049 -4.442 -3.961 1.00 0.00 O ATOM 359 ND2 ASN B 3 12.458 -6.261 -5.026 1.00 0.00 N ATOM 0 H ASN B 3 11.608 -5.208 -7.439 1.00 0.00 H new ATOM 0 HA ASN B 3 9.441 -3.628 -6.149 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.632 -3.687 -4.078 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.069 -5.278 -4.549 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.375 -6.676 -4.861 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.748 -6.782 -5.541 1.00 0.00 H new ATOM 366 N GLN B 4 10.759 -2.063 -7.702 1.00 0.00 N ATOM 367 CA GLN B 4 11.399 -0.940 -8.408 1.00 0.00 C ATOM 368 C GLN B 4 10.402 0.205 -8.668 1.00 0.00 C ATOM 369 O GLN B 4 10.032 0.467 -9.813 1.00 0.00 O ATOM 370 CB GLN B 4 12.051 -1.446 -9.712 1.00 0.00 C ATOM 371 CG GLN B 4 13.091 -2.554 -9.489 1.00 0.00 C ATOM 372 CD GLN B 4 13.876 -2.880 -10.764 1.00 0.00 C ATOM 373 OE1 GLN B 4 15.030 -2.502 -10.932 1.00 0.00 O ATOM 374 NE2 GLN B 4 13.295 -3.589 -11.713 1.00 0.00 N ATOM 0 H GLN B 4 9.850 -2.303 -8.097 1.00 0.00 H new ATOM 0 HA GLN B 4 12.183 -0.527 -7.773 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.272 -1.819 -10.377 1.00 0.00 H new ATOM 0 HB3 GLN B 4 12.529 -0.607 -10.219 1.00 0.00 H new ATOM 0 HG2 GLN B 4 13.785 -2.246 -8.707 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.589 -3.454 -9.134 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.335 -3.913 -11.592 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.806 -3.813 -12.567 1.00 0.00 H new ATOM 383 N HIS B 5 9.933 0.851 -7.590 1.00 0.00 N ATOM 384 CA HIS B 5 9.009 2.008 -7.595 1.00 0.00 C ATOM 385 C HIS B 5 7.836 1.870 -8.600 1.00 0.00 C ATOM 386 O HIS B 5 7.642 2.686 -9.506 1.00 0.00 O ATOM 387 CB HIS B 5 9.793 3.334 -7.676 1.00 0.00 C ATOM 388 CG HIS B 5 10.708 3.486 -8.871 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.313 3.614 -10.183 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.077 3.545 -8.856 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.412 3.733 -10.946 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.519 3.705 -10.179 1.00 0.00 N ATOM 0 H HIS B 5 10.196 0.573 -6.645 1.00 0.00 H new ATOM 0 HA HIS B 5 8.492 2.023 -6.636 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.078 4.157 -7.682 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.390 3.437 -6.770 1.00 0.00 H new ATOM 0 HD1 HIS B 5 9.350 3.618 -10.519 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.706 3.480 -7.980 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.409 3.836 -12.021 1.00 0.00 H new ATOM 400 N LEU B 6 7.084 0.774 -8.457 1.00 0.00 N ATOM 401 CA LEU B 6 6.069 0.314 -9.406 1.00 0.00 C ATOM 402 C LEU B 6 4.951 1.359 -9.579 1.00 0.00 C ATOM 403 O LEU B 6 4.308 1.761 -8.610 1.00 0.00 O ATOM 404 CB LEU B 6 5.466 -1.030 -8.950 1.00 0.00 C ATOM 405 CG LEU B 6 6.388 -2.232 -8.680 1.00 0.00 C ATOM 406 CD1 LEU B 6 7.446 -2.458 -9.755 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.051 -2.175 -7.302 1.00 0.00 C ATOM 0 H LEU B 6 7.170 0.161 -7.646 1.00 0.00 H new ATOM 0 HA LEU B 6 6.559 0.174 -10.369 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.904 -0.840 -8.036 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.746 -1.337 -9.709 1.00 0.00 H new ATOM 0 HG LEU B 6 5.714 -3.088 -8.706 1.00 0.00 H new ATOM 0 HD11 LEU B 6 8.054 -3.323 -9.491 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.959 -2.637 -10.713 1.00 0.00 H new ATOM 0 HD13 LEU B 6 8.082 -1.576 -9.830 1.00 0.00 H new ATOM 0 HD21 LEU B 6 7.689 -3.049 -7.169 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.654 -1.270 -7.225 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.283 -2.166 -6.529 1.00 0.00 H new ATOM 419 N CYS B 7 4.703 1.765 -10.825 1.00 0.00 N ATOM 420 CA CYS B 7 3.730 2.797 -11.188 1.00 0.00 C ATOM 421 C CYS B 7 3.031 2.448 -12.511 1.00 0.00 C ATOM 422 O CYS B 7 3.669 1.916 -13.423 1.00 0.00 O ATOM 423 CB CYS B 7 4.470 4.139 -11.283 1.00 0.00 C ATOM 424 SG CYS B 7 3.548 5.574 -10.681 1.00 0.00 S ATOM 0 H CYS B 7 5.187 1.374 -11.633 1.00 0.00 H new ATOM 0 HA CYS B 7 2.951 2.862 -10.428 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.400 4.063 -10.720 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.741 4.313 -12.324 1.00 0.00 H new ATOM 429 N GLY B 8 1.732 2.740 -12.624 1.00 0.00 N ATOM 430 CA GLY B 8 0.931 2.455 -13.824 1.00 0.00 C ATOM 431 C GLY B 8 0.975 0.978 -14.227 1.00 0.00 C ATOM 432 O GLY B 8 0.702 0.089 -13.415 1.00 0.00 O ATOM 0 H GLY B 8 1.199 3.186 -11.878 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.103 2.747 -13.643 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.294 3.064 -14.652 1.00 0.00 H new ATOM 436 N SER B 9 1.381 0.706 -15.470 1.00 0.00 N ATOM 437 CA SER B 9 1.596 -0.646 -16.009 1.00 0.00 C ATOM 438 C SER B 9 2.491 -1.528 -15.128 1.00 0.00 C ATOM 439 O SER B 9 2.221 -2.721 -14.986 1.00 0.00 O ATOM 440 CB SER B 9 2.220 -0.558 -17.407 1.00 0.00 C ATOM 441 OG SER B 9 3.290 0.375 -17.434 1.00 0.00 O ATOM 0 H SER B 9 1.576 1.439 -16.152 1.00 0.00 H new ATOM 0 HA SER B 9 0.612 -1.114 -16.043 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.583 -1.541 -17.709 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.459 -0.264 -18.130 1.00 0.00 H new ATOM 0 HG SER B 9 3.671 0.410 -18.336 1.00 0.00 H new ATOM 447 N HIS B 10 3.512 -0.964 -14.482 1.00 0.00 N ATOM 448 CA HIS B 10 4.443 -1.706 -13.622 1.00 0.00 C ATOM 449 C HIS B 10 3.818 -2.118 -12.284 1.00 0.00 C ATOM 450 O HIS B 10 4.174 -3.157 -11.727 1.00 0.00 O ATOM 451 CB HIS B 10 5.700 -0.856 -13.398 1.00 0.00 C ATOM 452 CG HIS B 10 6.301 -0.354 -14.681 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.242 0.932 -15.170 1.00 0.00 N ATOM 454 CD2 HIS B 10 6.906 -1.127 -15.632 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.816 0.939 -16.383 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.245 -0.295 -16.711 1.00 0.00 N ATOM 0 H HIS B 10 3.721 0.033 -14.540 1.00 0.00 H new ATOM 0 HA HIS B 10 4.704 -2.634 -14.131 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.450 -0.006 -12.763 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.442 -1.448 -12.862 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.091 -2.189 -15.565 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.920 1.813 -17.009 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.721 -0.570 -17.570 1.00 0.00 H new ATOM 464 N LEU B 11 2.851 -1.337 -11.781 1.00 0.00 N ATOM 465 CA LEU B 11 2.070 -1.680 -10.591 1.00 0.00 C ATOM 466 C LEU B 11 1.095 -2.821 -10.920 1.00 0.00 C ATOM 467 O LEU B 11 1.068 -3.832 -10.220 1.00 0.00 O ATOM 468 CB LEU B 11 1.387 -0.394 -10.077 1.00 0.00 C ATOM 469 CG LEU B 11 0.752 -0.442 -8.676 1.00 0.00 C ATOM 470 CD1 LEU B 11 -0.380 -1.455 -8.565 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.770 -0.738 -7.579 1.00 0.00 C ATOM 0 H LEU B 11 2.589 -0.442 -12.195 1.00 0.00 H new ATOM 0 HA LEU B 11 2.701 -2.057 -9.786 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.127 0.407 -10.084 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.610 -0.117 -10.790 1.00 0.00 H new ATOM 0 HG LEU B 11 0.345 0.559 -8.533 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.785 -1.439 -7.553 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.167 -1.200 -9.274 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.001 -2.452 -8.788 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.267 -0.760 -6.612 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.237 -1.705 -7.767 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.534 0.039 -7.573 1.00 0.00 H new ATOM 483 N VAL B 12 0.367 -2.698 -12.032 1.00 0.00 N ATOM 484 CA VAL B 12 -0.545 -3.736 -12.539 1.00 0.00 C ATOM 485 C VAL B 12 0.205 -5.044 -12.824 1.00 0.00 C ATOM 486 O VAL B 12 -0.269 -6.117 -12.460 1.00 0.00 O ATOM 487 CB VAL B 12 -1.287 -3.222 -13.790 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.198 -4.269 -14.444 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.168 -2.020 -13.420 1.00 0.00 C ATOM 0 H VAL B 12 0.392 -1.863 -12.617 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.285 -3.955 -11.770 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.506 -2.957 -14.502 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.685 -3.833 -15.317 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.602 -5.128 -14.752 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.955 -4.590 -13.729 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.688 -1.663 -14.309 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.898 -2.321 -12.669 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.544 -1.221 -13.020 1.00 0.00 H new ATOM 499 N GLU B 13 1.410 -4.966 -13.398 1.00 0.00 N ATOM 500 CA GLU B 13 2.292 -6.118 -13.622 1.00 0.00 C ATOM 501 C GLU B 13 2.762 -6.758 -12.304 1.00 0.00 C ATOM 502 O GLU B 13 2.753 -7.987 -12.195 1.00 0.00 O ATOM 503 CB GLU B 13 3.481 -5.667 -14.494 1.00 0.00 C ATOM 504 CG GLU B 13 4.475 -6.789 -14.814 1.00 0.00 C ATOM 505 CD GLU B 13 5.525 -6.308 -15.832 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.513 -5.649 -15.427 1.00 0.00 O ATOM 507 OE2 GLU B 13 5.375 -6.598 -17.044 1.00 0.00 O ATOM 0 H GLU B 13 1.807 -4.086 -13.726 1.00 0.00 H new ATOM 0 HA GLU B 13 1.733 -6.895 -14.143 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.099 -5.256 -15.428 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.009 -4.861 -13.983 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.970 -7.116 -13.899 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.942 -7.652 -15.213 1.00 0.00 H new ATOM 514 N ALA B 14 3.120 -5.969 -11.282 1.00 0.00 N ATOM 515 CA ALA B 14 3.526 -6.514 -9.984 1.00 0.00 C ATOM 516 C ALA B 14 2.347 -7.150 -9.222 1.00 0.00 C ATOM 517 O ALA B 14 2.506 -8.214 -8.622 1.00 0.00 O ATOM 518 CB ALA B 14 4.193 -5.409 -9.169 1.00 0.00 C ATOM 0 H ALA B 14 3.136 -4.950 -11.331 1.00 0.00 H new ATOM 0 HA ALA B 14 4.240 -7.320 -10.152 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.499 -5.805 -8.201 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.069 -5.041 -9.703 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.488 -4.591 -9.020 1.00 0.00 H new ATOM 524 N LEU B 15 1.152 -6.553 -9.285 1.00 0.00 N ATOM 525 CA LEU B 15 -0.058 -7.155 -8.717 1.00 0.00 C ATOM 526 C LEU B 15 -0.419 -8.456 -9.449 1.00 0.00 C ATOM 527 O LEU B 15 -0.688 -9.457 -8.792 1.00 0.00 O ATOM 528 CB LEU B 15 -1.228 -6.148 -8.726 1.00 0.00 C ATOM 529 CG LEU B 15 -1.425 -5.394 -7.397 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.465 -4.285 -7.568 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.924 -6.314 -6.282 1.00 0.00 C ATOM 0 H LEU B 15 0.997 -5.647 -9.727 1.00 0.00 H new ATOM 0 HA LEU B 15 0.142 -7.413 -7.677 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.061 -5.421 -9.521 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.148 -6.680 -8.968 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.451 -4.988 -7.125 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.595 -3.759 -6.622 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.126 -3.583 -8.330 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.416 -4.722 -7.874 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.048 -5.739 -5.364 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.881 -6.749 -6.570 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.199 -7.111 -6.116 1.00 0.00 H new ATOM 543 N TYR B 16 -0.343 -8.501 -10.781 1.00 0.00 N ATOM 544 CA TYR B 16 -0.557 -9.732 -11.554 1.00 0.00 C ATOM 545 C TYR B 16 0.461 -10.834 -11.209 1.00 0.00 C ATOM 546 O TYR B 16 0.088 -12.005 -11.100 1.00 0.00 O ATOM 547 CB TYR B 16 -0.526 -9.392 -13.048 1.00 0.00 C ATOM 548 CG TYR B 16 -0.713 -10.594 -13.956 1.00 0.00 C ATOM 549 CD1 TYR B 16 -1.990 -11.176 -14.094 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.388 -11.149 -14.636 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.166 -12.309 -14.910 1.00 0.00 C ATOM 552 CE2 TYR B 16 0.216 -12.281 -15.454 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.063 -12.866 -15.594 1.00 0.00 C ATOM 554 OH TYR B 16 -1.240 -13.967 -16.381 1.00 0.00 O ATOM 0 H TYR B 16 -0.131 -7.686 -11.357 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.533 -10.138 -11.289 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.308 -8.663 -13.261 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.426 -8.916 -13.283 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.835 -10.751 -13.572 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.367 -10.705 -14.530 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.145 -12.753 -15.013 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.062 -12.703 -15.975 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.383 -14.224 -16.781 1.00 0.00 H new ATOM 564 N LEU B 17 1.725 -10.470 -10.955 1.00 0.00 N ATOM 565 CA LEU B 17 2.782 -11.406 -10.550 1.00 0.00 C ATOM 566 C LEU B 17 2.499 -12.036 -9.170 1.00 0.00 C ATOM 567 O LEU B 17 2.838 -13.200 -8.941 1.00 0.00 O ATOM 568 CB LEU B 17 4.127 -10.649 -10.577 1.00 0.00 C ATOM 569 CG LEU B 17 5.372 -11.480 -10.206 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.629 -12.614 -11.196 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.602 -10.572 -10.188 1.00 0.00 C ATOM 0 H LEU B 17 2.046 -9.505 -11.026 1.00 0.00 H new ATOM 0 HA LEU B 17 2.819 -12.242 -11.248 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.272 -10.239 -11.577 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.060 -9.804 -9.892 1.00 0.00 H new ATOM 0 HG LEU B 17 5.187 -11.917 -9.225 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.516 -13.169 -10.891 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.769 -13.284 -11.213 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.785 -12.199 -12.192 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.483 -11.158 -9.926 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.741 -10.129 -11.174 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.460 -9.781 -9.451 1.00 0.00 H new ATOM 583 N VAL B 18 1.856 -11.291 -8.264 1.00 0.00 N ATOM 584 CA VAL B 18 1.518 -11.736 -6.903 1.00 0.00 C ATOM 585 C VAL B 18 0.168 -12.464 -6.836 1.00 0.00 C ATOM 586 O VAL B 18 0.081 -13.522 -6.206 1.00 0.00 O ATOM 587 CB VAL B 18 1.577 -10.534 -5.940 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.067 -10.853 -4.532 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.031 -10.066 -5.802 1.00 0.00 C ATOM 0 H VAL B 18 1.548 -10.339 -8.459 1.00 0.00 H new ATOM 0 HA VAL B 18 2.259 -12.473 -6.592 1.00 0.00 H new ATOM 0 HB VAL B 18 0.931 -9.769 -6.371 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.138 -9.962 -3.909 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.027 -11.176 -4.586 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.672 -11.649 -4.097 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.077 -9.216 -5.121 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.639 -10.880 -5.407 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.412 -9.769 -6.779 1.00 0.00 H new ATOM 599 N CYS B 19 -0.872 -11.954 -7.498 1.00 0.00 N ATOM 600 CA CYS B 19 -2.229 -12.514 -7.445 1.00 0.00 C ATOM 601 C CYS B 19 -2.457 -13.679 -8.435 1.00 0.00 C ATOM 602 O CYS B 19 -3.400 -14.457 -8.273 1.00 0.00 O ATOM 603 CB CYS B 19 -3.258 -11.397 -7.678 1.00 0.00 C ATOM 604 SG CYS B 19 -3.066 -9.865 -6.713 1.00 0.00 S ATOM 0 H CYS B 19 -0.797 -11.130 -8.094 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.357 -12.940 -6.450 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.236 -11.134 -8.736 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.248 -11.803 -7.472 1.00 0.00 H new ATOM 609 N GLY B 20 -1.601 -13.822 -9.455 1.00 0.00 N ATOM 610 CA GLY B 20 -1.659 -14.903 -10.441 1.00 0.00 C ATOM 611 C GLY B 20 -2.932 -14.860 -11.295 1.00 0.00 C ATOM 612 O GLY B 20 -3.256 -13.837 -11.899 1.00 0.00 O ATOM 0 H GLY B 20 -0.832 -13.173 -9.619 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.787 -14.841 -11.093 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -1.605 -15.862 -9.926 1.00 0.00 H new ATOM 616 N GLU B 21 -3.668 -15.975 -11.341 1.00 0.00 N ATOM 617 CA GLU B 21 -4.934 -16.100 -12.083 1.00 0.00 C ATOM 618 C GLU B 21 -6.132 -15.365 -11.436 1.00 0.00 C ATOM 619 O GLU B 21 -7.187 -15.242 -12.063 1.00 0.00 O ATOM 620 CB GLU B 21 -5.243 -17.586 -12.329 1.00 0.00 C ATOM 621 CG GLU B 21 -5.527 -18.374 -11.042 1.00 0.00 C ATOM 622 CD GLU B 21 -5.819 -19.856 -11.359 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.861 -20.664 -11.427 1.00 0.00 O ATOM 624 OE2 GLU B 21 -7.008 -20.222 -11.530 1.00 0.00 O ATOM 0 H GLU B 21 -3.400 -16.832 -10.857 1.00 0.00 H new ATOM 0 HA GLU B 21 -4.789 -15.591 -13.036 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.105 -17.665 -12.991 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.400 -18.043 -12.847 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.671 -18.303 -10.371 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.378 -17.934 -10.522 1.00 0.00 H new ATOM 631 N ARG B 22 -5.983 -14.872 -10.198 1.00 0.00 N ATOM 632 CA ARG B 22 -7.022 -14.128 -9.457 1.00 0.00 C ATOM 633 C ARG B 22 -6.913 -12.618 -9.695 1.00 0.00 C ATOM 634 O ARG B 22 -5.818 -12.083 -9.896 1.00 0.00 O ATOM 635 CB ARG B 22 -6.982 -14.477 -7.957 1.00 0.00 C ATOM 636 CG ARG B 22 -7.232 -15.974 -7.699 1.00 0.00 C ATOM 637 CD ARG B 22 -7.201 -16.330 -6.207 1.00 0.00 C ATOM 638 NE ARG B 22 -8.319 -15.741 -5.449 1.00 0.00 N ATOM 639 CZ ARG B 22 -9.522 -16.246 -5.240 1.00 0.00 C ATOM 640 NH1 ARG B 22 -9.902 -17.385 -5.748 1.00 0.00 N ATOM 641 NH2 ARG B 22 -10.378 -15.610 -4.496 1.00 0.00 N ATOM 0 H ARG B 22 -5.118 -14.980 -9.668 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.994 -14.438 -9.842 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.012 -14.197 -7.547 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.733 -13.889 -7.429 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -8.200 -16.254 -8.115 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -6.478 -16.560 -8.224 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -7.227 -17.414 -6.098 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -6.259 -15.989 -5.778 1.00 0.00 H new ATOM 0 HE ARG B 22 -8.142 -14.827 -5.033 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -9.261 -17.922 -6.332 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -10.840 -17.739 -5.562 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -10.122 -14.719 -4.072 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -11.306 -16.003 -4.337 1.00 0.00 H new ATOM 655 N GLY B 23 -8.055 -11.929 -9.670 1.00 0.00 N ATOM 656 CA GLY B 23 -8.148 -10.476 -9.867 1.00 0.00 C ATOM 657 C GLY B 23 -7.582 -9.651 -8.705 1.00 0.00 C ATOM 658 O GLY B 23 -7.148 -10.192 -7.684 1.00 0.00 O ATOM 0 H GLY B 23 -8.960 -12.371 -9.509 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.617 -10.209 -10.781 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.194 -10.206 -10.015 1.00 0.00 H new ATOM 662 N PHE B 24 -7.588 -8.324 -8.858 1.00 0.00 N ATOM 663 CA PHE B 24 -7.121 -7.370 -7.844 1.00 0.00 C ATOM 664 C PHE B 24 -7.725 -5.967 -8.011 1.00 0.00 C ATOM 665 O PHE B 24 -8.176 -5.598 -9.099 1.00 0.00 O ATOM 666 CB PHE B 24 -5.583 -7.290 -7.874 1.00 0.00 C ATOM 667 CG PHE B 24 -4.965 -7.105 -9.249 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.876 -5.826 -9.835 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.457 -8.222 -9.938 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.252 -5.662 -11.084 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.859 -8.064 -11.199 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.742 -6.783 -11.765 1.00 0.00 C ATOM 0 H PHE B 24 -7.925 -7.872 -9.708 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.460 -7.742 -6.877 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.267 -6.463 -7.238 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.180 -8.202 -7.434 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.289 -4.969 -9.323 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.527 -9.205 -9.495 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.164 -4.678 -11.520 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.489 -8.927 -11.733 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.260 -6.659 -12.724 1.00 0.00 H new ATOM 682 N PHE B 25 -7.698 -5.167 -6.938 1.00 0.00 N ATOM 683 CA PHE B 25 -8.026 -3.735 -6.979 1.00 0.00 C ATOM 684 C PHE B 25 -6.785 -2.869 -7.273 1.00 0.00 C ATOM 685 O PHE B 25 -5.691 -3.141 -6.777 1.00 0.00 O ATOM 686 CB PHE B 25 -8.712 -3.304 -5.674 1.00 0.00 C ATOM 687 CG PHE B 25 -9.173 -1.856 -5.691 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.383 -1.510 -6.322 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.373 -0.844 -5.125 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.792 -0.165 -6.382 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.777 0.501 -5.186 1.00 0.00 C ATOM 692 CZ PHE B 25 -9.988 0.840 -5.815 1.00 0.00 C ATOM 0 H PHE B 25 -7.445 -5.498 -6.007 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.723 -3.577 -7.802 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.571 -3.950 -5.492 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.022 -3.449 -4.843 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.000 -2.280 -6.762 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.443 -1.103 -4.641 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.723 0.096 -6.863 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.159 1.272 -4.751 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.301 1.873 -5.863 1.00 0.00 H new ATOM 702 N TYR B 26 -6.969 -1.799 -8.047 1.00 0.00 N ATOM 703 CA TYR B 26 -5.975 -0.756 -8.320 1.00 0.00 C ATOM 704 C TYR B 26 -6.660 0.616 -8.480 1.00 0.00 C ATOM 705 O TYR B 26 -7.826 0.694 -8.874 1.00 0.00 O ATOM 706 CB TYR B 26 -5.192 -1.145 -9.589 1.00 0.00 C ATOM 707 CG TYR B 26 -4.335 -0.038 -10.177 1.00 0.00 C ATOM 708 CD1 TYR B 26 -3.171 0.383 -9.508 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.740 0.611 -11.358 1.00 0.00 C ATOM 710 CE1 TYR B 26 -2.408 1.449 -10.019 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.980 1.681 -11.873 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.811 2.104 -11.205 1.00 0.00 C ATOM 713 OH TYR B 26 -2.090 3.151 -11.698 1.00 0.00 O ATOM 0 H TYR B 26 -7.854 -1.626 -8.523 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.282 -0.673 -7.483 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.551 -1.996 -9.356 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.901 -1.478 -10.348 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.862 -0.113 -8.600 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.634 0.289 -11.871 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.513 1.767 -9.504 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.293 2.177 -12.780 1.00 0.00 H new ATOM 0 HH TYR B 26 -2.511 3.480 -12.520 1.00 0.00 H new