USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 277 hydrogens (2 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 24 ASN : amide:sc= 1.03 K(o=1.5,f=-0.22) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.466 K(o=1.5,f=-3.5!) USER MOD Single : A 7 ASN : amide:sc= 0.325 K(o=0.32,f=-6.9!) USER MOD Single : A 8 MET CE :methyl -173:sc= 0 (180deg=-0.0545) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0.655 K(o=0.66,f=-3.3!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.206 K(o=-0.21,f=-3.4) USER MOD Single : A 22 ASN : amide:sc= -0.0392 X(o=-0.039,f=0.1) USER MOD Single : A 29 ASN : amide:sc= 0.901 K(o=0.9,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.216) USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= 0.664 (180deg=0.444) USER MOD Single : A 34 SER OG : rot 10:sc= 0.996 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 6 -1.539 8.191 3.932 1.00 0.00 N ATOM 2 CA PHE A 6 -1.525 8.608 5.341 1.00 0.00 C ATOM 3 C PHE A 6 -2.877 9.191 5.752 1.00 0.00 C ATOM 4 O PHE A 6 -3.491 8.715 6.706 1.00 0.00 O ATOM 5 CB PHE A 6 -0.380 9.595 5.605 1.00 0.00 C ATOM 6 CG PHE A 6 0.987 9.062 5.214 1.00 0.00 C ATOM 7 CD1 PHE A 6 1.604 8.070 5.999 1.00 0.00 C ATOM 8 CD2 PHE A 6 1.611 9.500 4.029 1.00 0.00 C ATOM 9 CE1 PHE A 6 2.839 7.524 5.606 1.00 0.00 C ATOM 10 CE2 PHE A 6 2.854 8.965 3.646 1.00 0.00 C ATOM 11 CZ PHE A 6 3.465 7.972 4.431 1.00 0.00 C ATOM 0 HA PHE A 6 -1.349 7.726 5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.572 10.516 5.055 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.371 9.852 6.664 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.128 7.727 6.906 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.134 10.248 3.414 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.307 6.759 6.208 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.339 9.317 2.748 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.415 7.554 4.131 1.00 0.00 H new ATOM 23 N ASN A 7 -3.333 10.214 5.017 1.00 0.00 N ATOM 24 CA ASN A 7 -4.574 10.938 5.264 1.00 0.00 C ATOM 25 C ASN A 7 -5.554 10.796 4.092 1.00 0.00 C ATOM 26 O ASN A 7 -6.649 10.270 4.278 1.00 0.00 O ATOM 27 CB ASN A 7 -4.276 12.405 5.627 1.00 0.00 C ATOM 28 CG ASN A 7 -3.430 13.185 4.614 1.00 0.00 C ATOM 29 OD1 ASN A 7 -2.798 12.615 3.726 1.00 0.00 O ATOM 30 ND2 ASN A 7 -3.415 14.512 4.749 1.00 0.00 N ATOM 0 H ASN A 7 -2.825 10.568 4.206 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.074 10.491 6.123 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.224 12.927 5.758 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.765 12.425 6.590 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.869 15.084 4.105 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.950 14.955 5.496 1.00 0.00 H new ATOM 37 N MET A 8 -5.175 11.272 2.899 1.00 0.00 N ATOM 38 CA MET A 8 -6.044 11.345 1.729 1.00 0.00 C ATOM 39 C MET A 8 -5.939 10.058 0.899 1.00 0.00 C ATOM 40 O MET A 8 -6.099 8.968 1.442 1.00 0.00 O ATOM 41 CB MET A 8 -5.716 12.622 0.936 1.00 0.00 C ATOM 42 CG MET A 8 -5.961 13.887 1.768 1.00 0.00 C ATOM 43 SD MET A 8 -5.655 15.448 0.897 1.00 0.00 S ATOM 44 CE MET A 8 -3.850 15.391 0.747 1.00 0.00 C ATOM 0 H MET A 8 -4.234 11.624 2.722 1.00 0.00 H new ATOM 0 HA MET A 8 -7.089 11.415 2.032 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.675 12.594 0.616 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.326 12.656 0.034 1.00 0.00 H new ATOM 0 HG2 MET A 8 -6.993 13.880 2.117 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.325 13.851 2.652 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.488 16.337 0.344 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.408 15.222 1.729 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.566 14.579 0.077 1.00 0.00 H new ATOM 54 N GLN A 9 -5.675 10.171 -0.411 1.00 0.00 N ATOM 55 CA GLN A 9 -5.609 9.046 -1.337 1.00 0.00 C ATOM 56 C GLN A 9 -4.587 8.007 -0.877 1.00 0.00 C ATOM 57 O GLN A 9 -4.847 6.812 -0.966 1.00 0.00 O ATOM 58 CB GLN A 9 -5.261 9.549 -2.745 1.00 0.00 C ATOM 59 CG GLN A 9 -6.356 10.462 -3.312 1.00 0.00 C ATOM 60 CD GLN A 9 -6.040 10.885 -4.744 1.00 0.00 C ATOM 61 OE1 GLN A 9 -6.698 10.447 -5.684 1.00 0.00 O ATOM 62 NE2 GLN A 9 -5.031 11.741 -4.915 1.00 0.00 N ATOM 0 H GLN A 9 -5.498 11.070 -0.860 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.586 8.564 -1.358 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.316 10.091 -2.714 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.118 8.697 -3.410 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.314 9.943 -3.287 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.456 11.347 -2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.509 12.082 -4.108 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.782 12.055 -5.853 1.00 0.00 H new ATOM 71 N CYS A 10 -3.436 8.470 -0.379 1.00 0.00 N ATOM 72 CA CYS A 10 -2.366 7.636 0.152 1.00 0.00 C ATOM 73 C CYS A 10 -2.864 6.674 1.232 1.00 0.00 C ATOM 74 O CYS A 10 -2.420 5.528 1.275 1.00 0.00 O ATOM 75 CB CYS A 10 -1.236 8.538 0.652 1.00 0.00 C ATOM 76 SG CYS A 10 -0.362 9.364 -0.701 1.00 0.00 S ATOM 0 H CYS A 10 -3.222 9.466 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.982 7.000 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.646 9.289 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.528 7.943 1.229 1.00 0.00 H new ATOM 81 N GLN A 11 -3.796 7.118 2.087 1.00 0.00 N ATOM 82 CA GLN A 11 -4.410 6.262 3.094 1.00 0.00 C ATOM 83 C GLN A 11 -5.149 5.112 2.416 1.00 0.00 C ATOM 84 O GLN A 11 -5.028 3.963 2.835 1.00 0.00 O ATOM 85 CB GLN A 11 -5.369 7.084 3.961 1.00 0.00 C ATOM 86 CG GLN A 11 -5.865 6.287 5.170 1.00 0.00 C ATOM 87 CD GLN A 11 -6.883 7.096 5.967 1.00 0.00 C ATOM 88 OE1 GLN A 11 -8.084 6.855 5.864 1.00 0.00 O ATOM 89 NE2 GLN A 11 -6.405 8.056 6.761 1.00 0.00 N ATOM 0 H GLN A 11 -4.140 8.078 2.095 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.634 5.845 3.736 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.866 7.988 4.303 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.221 7.401 3.360 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.316 5.353 4.836 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.022 6.023 5.809 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.400 8.220 6.814 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.045 8.626 7.315 1.00 0.00 H new ATOM 98 N ARG A 12 -5.913 5.432 1.367 1.00 0.00 N ATOM 99 CA ARG A 12 -6.732 4.470 0.652 1.00 0.00 C ATOM 100 C ARG A 12 -5.857 3.492 -0.138 1.00 0.00 C ATOM 101 O ARG A 12 -6.207 2.321 -0.260 1.00 0.00 O ATOM 102 CB ARG A 12 -7.749 5.185 -0.250 1.00 0.00 C ATOM 103 CG ARG A 12 -8.490 6.357 0.421 1.00 0.00 C ATOM 104 CD ARG A 12 -8.986 6.083 1.848 1.00 0.00 C ATOM 105 NE ARG A 12 -9.752 4.835 1.939 1.00 0.00 N ATOM 106 CZ ARG A 12 -9.986 4.159 3.077 1.00 0.00 C ATOM 107 NH1 ARG A 12 -9.534 4.605 4.259 1.00 0.00 N ATOM 108 NH2 ARG A 12 -10.685 3.018 3.031 1.00 0.00 N ATOM 0 H ARG A 12 -5.975 6.379 0.993 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.296 3.886 1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.232 5.558 -1.134 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.484 4.457 -0.594 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.826 7.221 0.444 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.345 6.628 -0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.132 6.033 2.524 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.608 6.914 2.180 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.135 4.452 1.075 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.001 5.473 4.306 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.723 4.076 5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.034 2.670 2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.868 2.497 3.889 1.00 0.00 H new ATOM 122 N ARG A 13 -4.714 3.963 -0.658 1.00 0.00 N ATOM 123 CA ARG A 13 -3.724 3.123 -1.317 1.00 0.00 C ATOM 124 C ARG A 13 -3.146 2.112 -0.324 1.00 0.00 C ATOM 125 O ARG A 13 -3.096 0.923 -0.633 1.00 0.00 O ATOM 126 CB ARG A 13 -2.610 3.978 -1.936 1.00 0.00 C ATOM 127 CG ARG A 13 -3.112 4.809 -3.125 1.00 0.00 C ATOM 128 CD ARG A 13 -2.021 5.751 -3.646 1.00 0.00 C ATOM 129 NE ARG A 13 -0.866 5.006 -4.161 1.00 0.00 N ATOM 130 CZ ARG A 13 0.339 5.533 -4.436 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.595 6.829 -4.211 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.296 4.746 -4.944 1.00 0.00 N ATOM 0 H ARG A 13 -4.456 4.949 -0.628 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.213 2.576 -2.123 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.200 4.644 -1.176 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.797 3.331 -2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.434 4.144 -3.926 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.983 5.390 -2.823 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.430 6.381 -4.436 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.699 6.415 -2.844 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.988 4.006 -4.323 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.131 7.433 -3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.516 7.212 -4.426 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.106 3.759 -5.118 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.215 5.134 -5.157 1.00 0.00 H new ATOM 146 N PHE A 14 -2.718 2.570 0.862 1.00 0.00 N ATOM 147 CA PHE A 14 -2.212 1.690 1.911 1.00 0.00 C ATOM 148 C PHE A 14 -3.269 0.664 2.329 1.00 0.00 C ATOM 149 O PHE A 14 -2.959 -0.518 2.453 1.00 0.00 O ATOM 150 CB PHE A 14 -1.750 2.496 3.136 1.00 0.00 C ATOM 151 CG PHE A 14 -0.504 3.345 2.952 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.677 2.763 2.456 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.466 4.662 3.452 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.867 3.505 2.409 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.725 5.407 3.394 1.00 0.00 C ATOM 156 CZ PHE A 14 1.891 4.831 2.868 1.00 0.00 C ATOM 0 H PHE A 14 -2.715 3.558 1.114 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.354 1.157 1.502 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.567 3.149 3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.572 1.800 3.956 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.668 1.740 2.110 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.355 5.101 3.881 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.767 3.054 2.018 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.742 6.425 3.755 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.804 5.406 2.816 1.00 0.00 H new ATOM 166 N TYR A 15 -4.509 1.117 2.543 1.00 0.00 N ATOM 167 CA TYR A 15 -5.641 0.277 2.912 1.00 0.00 C ATOM 168 C TYR A 15 -5.864 -0.821 1.866 1.00 0.00 C ATOM 169 O TYR A 15 -5.956 -1.996 2.213 1.00 0.00 O ATOM 170 CB TYR A 15 -6.870 1.177 3.086 1.00 0.00 C ATOM 171 CG TYR A 15 -8.160 0.471 3.448 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.419 0.107 4.783 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.145 0.262 2.464 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.680 -0.399 5.143 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.397 -0.270 2.821 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.668 -0.591 4.162 1.00 0.00 C ATOM 177 OH TYR A 15 -11.889 -1.091 4.507 1.00 0.00 O ATOM 0 H TYR A 15 -4.754 2.104 2.461 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.446 -0.235 3.854 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.651 1.912 3.860 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.027 1.728 2.159 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.648 0.217 5.531 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.939 0.511 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.890 -0.641 6.175 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.150 -0.432 2.064 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.452 -1.159 3.708 1.00 0.00 H new ATOM 187 N GLU A 16 -5.934 -0.442 0.585 1.00 0.00 N ATOM 188 CA GLU A 16 -6.098 -1.373 -0.522 1.00 0.00 C ATOM 189 C GLU A 16 -4.962 -2.400 -0.538 1.00 0.00 C ATOM 190 O GLU A 16 -5.223 -3.600 -0.569 1.00 0.00 O ATOM 191 CB GLU A 16 -6.176 -0.586 -1.840 1.00 0.00 C ATOM 192 CG GLU A 16 -6.292 -1.488 -3.077 1.00 0.00 C ATOM 193 CD GLU A 16 -7.486 -2.436 -2.994 1.00 0.00 C ATOM 194 OE1 GLU A 16 -8.623 -1.918 -2.968 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.241 -3.662 -2.958 1.00 0.00 O ATOM 0 H GLU A 16 -5.877 0.533 0.291 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.027 -1.929 -0.398 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.035 0.084 -1.805 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.288 0.039 -1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.385 -0.868 -3.969 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.377 -2.069 -3.187 1.00 0.00 H new ATOM 202 N ALA A 17 -3.711 -1.925 -0.510 1.00 0.00 N ATOM 203 CA ALA A 17 -2.515 -2.757 -0.515 1.00 0.00 C ATOM 204 C ALA A 17 -2.526 -3.764 0.633 1.00 0.00 C ATOM 205 O ALA A 17 -2.175 -4.924 0.431 1.00 0.00 O ATOM 206 CB ALA A 17 -1.278 -1.861 -0.436 1.00 0.00 C ATOM 0 H ALA A 17 -3.504 -0.927 -0.483 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.493 -3.329 -1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.380 -2.479 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.260 -1.190 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.311 -1.275 0.482 1.00 0.00 H new ATOM 212 N LEU A 18 -2.932 -3.323 1.830 1.00 0.00 N ATOM 213 CA LEU A 18 -3.056 -4.173 3.003 1.00 0.00 C ATOM 214 C LEU A 18 -4.069 -5.287 2.737 1.00 0.00 C ATOM 215 O LEU A 18 -3.764 -6.461 2.939 1.00 0.00 O ATOM 216 CB LEU A 18 -3.453 -3.317 4.216 1.00 0.00 C ATOM 217 CG LEU A 18 -3.592 -4.107 5.528 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.297 -4.833 5.914 1.00 0.00 C ATOM 219 CD2 LEU A 18 -3.977 -3.136 6.650 1.00 0.00 C ATOM 0 H LEU A 18 -3.185 -2.351 2.005 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.099 -4.646 3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.707 -2.534 4.354 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.400 -2.821 4.002 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.361 -4.865 5.381 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.448 -5.376 6.847 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.025 -5.535 5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.496 -4.105 6.043 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.079 -3.684 7.587 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.202 -2.377 6.756 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.924 -2.655 6.406 1.00 0.00 H new ATOM 231 N HIS A 19 -5.270 -4.916 2.279 1.00 0.00 N ATOM 232 CA HIS A 19 -6.364 -5.844 2.032 1.00 0.00 C ATOM 233 C HIS A 19 -6.326 -6.333 0.581 1.00 0.00 C ATOM 234 O HIS A 19 -7.260 -6.087 -0.182 1.00 0.00 O ATOM 235 CB HIS A 19 -7.697 -5.161 2.366 1.00 0.00 C ATOM 236 CG HIS A 19 -7.705 -4.434 3.686 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.253 -4.987 4.876 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.064 -3.149 3.999 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.352 -4.029 5.816 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.835 -2.884 5.343 1.00 0.00 N ATOM 0 H HIS A 19 -5.506 -3.946 2.068 1.00 0.00 H new ATOM 0 HA HIS A 19 -6.258 -6.719 2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.939 -4.453 1.573 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.486 -5.913 2.373 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.470 -2.438 3.295 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.068 -4.175 6.848 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.999 -2.014 5.849 1.00 0.00 H new ATOM 248 N ASP A 20 -5.249 -7.034 0.203 1.00 0.00 N ATOM 249 CA ASP A 20 -5.069 -7.581 -1.138 1.00 0.00 C ATOM 250 C ASP A 20 -4.595 -9.039 -1.037 1.00 0.00 C ATOM 251 O ASP A 20 -3.395 -9.295 -1.130 1.00 0.00 O ATOM 252 CB ASP A 20 -4.096 -6.684 -1.921 1.00 0.00 C ATOM 253 CG ASP A 20 -3.990 -7.041 -3.404 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.578 -8.068 -3.807 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.314 -6.268 -4.116 1.00 0.00 O ATOM 0 H ASP A 20 -4.472 -7.237 0.831 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.011 -7.592 -1.686 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.417 -5.647 -1.828 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.107 -6.753 -1.468 1.00 0.00 H new ATOM 260 N PRO A 21 -5.521 -9.999 -0.853 1.00 0.00 N ATOM 261 CA PRO A 21 -5.228 -11.422 -0.709 1.00 0.00 C ATOM 262 C PRO A 21 -4.335 -12.008 -1.806 1.00 0.00 C ATOM 263 O PRO A 21 -3.610 -12.967 -1.550 1.00 0.00 O ATOM 264 CB PRO A 21 -6.590 -12.123 -0.695 1.00 0.00 C ATOM 265 CG PRO A 21 -7.516 -11.059 -0.113 1.00 0.00 C ATOM 266 CD PRO A 21 -6.952 -9.772 -0.709 1.00 0.00 C ATOM 0 HA PRO A 21 -4.654 -11.574 0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.900 -12.424 -1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.574 -13.024 -0.082 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.554 -11.221 -0.404 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.488 -11.048 0.977 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.412 -9.552 -1.672 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.150 -8.920 -0.059 1.00 0.00 H new ATOM 274 N ASN A 22 -4.390 -11.444 -3.020 1.00 0.00 N ATOM 275 CA ASN A 22 -3.598 -11.893 -4.160 1.00 0.00 C ATOM 276 C ASN A 22 -2.093 -11.815 -3.887 1.00 0.00 C ATOM 277 O ASN A 22 -1.337 -12.610 -4.442 1.00 0.00 O ATOM 278 CB ASN A 22 -3.955 -11.067 -5.401 1.00 0.00 C ATOM 279 CG ASN A 22 -5.448 -11.135 -5.715 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.212 -10.269 -5.296 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.869 -12.168 -6.448 1.00 0.00 N ATOM 0 H ASN A 22 -4.996 -10.652 -3.235 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.840 -12.941 -4.335 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.663 -10.029 -5.243 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.386 -11.431 -6.257 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.858 -12.260 -6.680 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.202 -12.866 -6.777 1.00 0.00 H new ATOM 288 N LEU A 23 -1.657 -10.872 -3.041 1.00 0.00 N ATOM 289 CA LEU A 23 -0.253 -10.690 -2.700 1.00 0.00 C ATOM 290 C LEU A 23 0.111 -11.549 -1.487 1.00 0.00 C ATOM 291 O LEU A 23 -0.768 -12.032 -0.775 1.00 0.00 O ATOM 292 CB LEU A 23 0.028 -9.210 -2.394 1.00 0.00 C ATOM 293 CG LEU A 23 -0.440 -8.238 -3.489 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.075 -6.808 -3.075 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.179 -8.551 -4.856 1.00 0.00 C ATOM 0 H LEU A 23 -2.279 -10.212 -2.574 1.00 0.00 H new ATOM 0 HA LEU A 23 0.356 -11.000 -3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.461 -8.946 -1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.099 -9.079 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.519 -8.348 -3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.403 -6.111 -3.846 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.567 -6.565 -2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.005 -6.730 -2.951 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.185 -7.835 -5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.265 -8.482 -4.788 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.102 -9.559 -5.160 1.00 0.00 H new ATOM 307 N ASN A 24 1.417 -11.722 -1.252 1.00 0.00 N ATOM 308 CA ASN A 24 1.960 -12.325 -0.038 1.00 0.00 C ATOM 309 C ASN A 24 2.962 -11.358 0.603 1.00 0.00 C ATOM 310 O ASN A 24 2.979 -10.182 0.248 1.00 0.00 O ATOM 311 CB ASN A 24 2.534 -13.721 -0.334 1.00 0.00 C ATOM 312 CG ASN A 24 3.950 -13.689 -0.901 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.893 -14.087 -0.223 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.111 -13.217 -2.136 1.00 0.00 N ATOM 0 H ASN A 24 2.137 -11.440 -1.917 1.00 0.00 H new ATOM 0 HA ASN A 24 1.169 -12.489 0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.532 -14.308 0.584 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.880 -14.232 -1.040 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.043 -13.177 -2.549 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.303 -12.895 -2.668 1.00 0.00 H new ATOM 321 N GLU A 25 3.777 -11.842 1.549 1.00 0.00 N ATOM 322 CA GLU A 25 4.652 -11.040 2.400 1.00 0.00 C ATOM 323 C GLU A 25 5.464 -9.994 1.629 1.00 0.00 C ATOM 324 O GLU A 25 5.149 -8.807 1.699 1.00 0.00 O ATOM 325 CB GLU A 25 5.574 -11.962 3.208 1.00 0.00 C ATOM 326 CG GLU A 25 4.792 -12.782 4.239 1.00 0.00 C ATOM 327 CD GLU A 25 5.726 -13.691 5.031 1.00 0.00 C ATOM 328 OE1 GLU A 25 5.934 -14.835 4.570 1.00 0.00 O ATOM 329 OE2 GLU A 25 6.218 -13.226 6.082 1.00 0.00 O ATOM 0 H GLU A 25 3.844 -12.840 1.746 1.00 0.00 H new ATOM 0 HA GLU A 25 4.009 -10.475 3.075 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.100 -12.635 2.531 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.331 -11.365 3.716 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.266 -12.112 4.919 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.035 -13.382 3.734 1.00 0.00 H new ATOM 336 N GLU A 26 6.516 -10.419 0.919 1.00 0.00 N ATOM 337 CA GLU A 26 7.463 -9.504 0.292 1.00 0.00 C ATOM 338 C GLU A 26 6.790 -8.589 -0.733 1.00 0.00 C ATOM 339 O GLU A 26 7.103 -7.402 -0.791 1.00 0.00 O ATOM 340 CB GLU A 26 8.680 -10.248 -0.282 1.00 0.00 C ATOM 341 CG GLU A 26 8.443 -11.129 -1.519 1.00 0.00 C ATOM 342 CD GLU A 26 7.582 -12.364 -1.263 1.00 0.00 C ATOM 343 OE1 GLU A 26 7.596 -12.856 -0.114 1.00 0.00 O ATOM 344 OE2 GLU A 26 6.928 -12.801 -2.235 1.00 0.00 O ATOM 0 H GLU A 26 6.730 -11.405 0.766 1.00 0.00 H new ATOM 0 HA GLU A 26 7.843 -8.848 1.075 1.00 0.00 H new ATOM 0 HB2 GLU A 26 9.440 -9.509 -0.534 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.095 -10.876 0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.969 -10.526 -2.293 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.408 -11.450 -1.911 1.00 0.00 H new ATOM 351 N GLN A 27 5.861 -9.139 -1.521 1.00 0.00 N ATOM 352 CA GLN A 27 5.080 -8.394 -2.501 1.00 0.00 C ATOM 353 C GLN A 27 4.321 -7.245 -1.834 1.00 0.00 C ATOM 354 O GLN A 27 4.426 -6.101 -2.271 1.00 0.00 O ATOM 355 CB GLN A 27 4.094 -9.337 -3.199 1.00 0.00 C ATOM 356 CG GLN A 27 4.805 -10.358 -4.093 1.00 0.00 C ATOM 357 CD GLN A 27 3.814 -11.319 -4.747 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.785 -11.653 -4.162 1.00 0.00 O ATOM 359 NE2 GLN A 27 4.121 -11.775 -5.962 1.00 0.00 N ATOM 0 H GLN A 27 5.630 -10.132 -1.492 1.00 0.00 H new ATOM 0 HA GLN A 27 5.762 -7.970 -3.238 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.503 -9.863 -2.449 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.398 -8.752 -3.800 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.370 -9.836 -4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.524 -10.923 -3.500 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.984 -11.475 -6.416 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.493 -12.423 -6.437 1.00 0.00 H new ATOM 368 N ARG A 28 3.558 -7.555 -0.781 1.00 0.00 N ATOM 369 CA ARG A 28 2.742 -6.593 -0.058 1.00 0.00 C ATOM 370 C ARG A 28 3.620 -5.502 0.546 1.00 0.00 C ATOM 371 O ARG A 28 3.366 -4.323 0.319 1.00 0.00 O ATOM 372 CB ARG A 28 1.922 -7.321 1.012 1.00 0.00 C ATOM 373 CG ARG A 28 0.873 -6.399 1.648 1.00 0.00 C ATOM 374 CD ARG A 28 0.097 -7.114 2.762 1.00 0.00 C ATOM 375 NE ARG A 28 -0.384 -8.442 2.360 1.00 0.00 N ATOM 376 CZ ARG A 28 -1.319 -8.695 1.431 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.966 -7.705 0.809 1.00 0.00 N ATOM 378 NH2 ARG A 28 -1.610 -9.962 1.111 1.00 0.00 N ATOM 0 H ARG A 28 3.494 -8.501 -0.406 1.00 0.00 H new ATOM 0 HA ARG A 28 2.049 -6.108 -0.746 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.426 -8.183 0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.589 -7.701 1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.363 -5.515 2.055 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.178 -6.054 0.882 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.738 -7.215 3.638 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.753 -6.499 3.058 1.00 0.00 H new ATOM 0 HE ARG A 28 0.031 -9.246 2.830 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.753 -6.734 1.037 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.673 -7.920 0.106 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.122 -10.730 1.573 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.320 -10.160 0.406 1.00 0.00 H new ATOM 392 N ASN A 29 4.654 -5.890 1.300 1.00 0.00 N ATOM 393 CA ASN A 29 5.582 -4.949 1.917 1.00 0.00 C ATOM 394 C ASN A 29 6.224 -4.036 0.868 1.00 0.00 C ATOM 395 O ASN A 29 6.331 -2.835 1.100 1.00 0.00 O ATOM 396 CB ASN A 29 6.646 -5.696 2.731 1.00 0.00 C ATOM 397 CG ASN A 29 6.110 -6.145 4.090 1.00 0.00 C ATOM 398 OD1 ASN A 29 6.306 -5.457 5.089 1.00 0.00 O ATOM 399 ND2 ASN A 29 5.435 -7.294 4.145 1.00 0.00 N ATOM 0 H ASN A 29 4.867 -6.868 1.497 1.00 0.00 H new ATOM 0 HA ASN A 29 5.018 -4.314 2.600 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.988 -6.566 2.170 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.512 -5.050 2.877 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.064 -7.625 5.035 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.290 -7.841 3.297 1.00 0.00 H new ATOM 406 N ALA A 30 6.631 -4.585 -0.283 1.00 0.00 N ATOM 407 CA ALA A 30 7.167 -3.804 -1.393 1.00 0.00 C ATOM 408 C ALA A 30 6.133 -2.809 -1.928 1.00 0.00 C ATOM 409 O ALA A 30 6.490 -1.689 -2.283 1.00 0.00 O ATOM 410 CB ALA A 30 7.661 -4.736 -2.503 1.00 0.00 C ATOM 0 H ALA A 30 6.596 -5.588 -0.466 1.00 0.00 H new ATOM 0 HA ALA A 30 8.013 -3.223 -1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.059 -4.143 -3.326 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.445 -5.385 -2.112 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.832 -5.345 -2.863 1.00 0.00 H new ATOM 416 N LYS A 31 4.855 -3.207 -1.976 1.00 0.00 N ATOM 417 CA LYS A 31 3.754 -2.345 -2.390 1.00 0.00 C ATOM 418 C LYS A 31 3.633 -1.154 -1.426 1.00 0.00 C ATOM 419 O LYS A 31 3.558 -0.004 -1.858 1.00 0.00 O ATOM 420 CB LYS A 31 2.455 -3.169 -2.469 1.00 0.00 C ATOM 421 CG LYS A 31 1.542 -2.777 -3.637 1.00 0.00 C ATOM 422 CD LYS A 31 1.090 -1.315 -3.566 1.00 0.00 C ATOM 423 CE LYS A 31 -0.009 -1.001 -4.587 1.00 0.00 C ATOM 424 NZ LYS A 31 -1.279 -1.674 -4.263 1.00 0.00 N ATOM 0 H LYS A 31 4.559 -4.150 -1.724 1.00 0.00 H new ATOM 0 HA LYS A 31 3.947 -1.939 -3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.711 -4.225 -2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.905 -3.052 -1.535 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.068 -2.946 -4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.665 -3.425 -3.641 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.725 -1.097 -2.562 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.945 -0.663 -3.742 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.170 0.076 -4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.321 -1.309 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.574 -2.265 -5.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.150 -2.272 -3.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.011 -0.960 -4.071 1.00 0.00 H new ATOM 438 N ILE A 32 3.639 -1.425 -0.114 1.00 0.00 N ATOM 439 CA ILE A 32 3.633 -0.399 0.924 1.00 0.00 C ATOM 440 C ILE A 32 4.873 0.502 0.791 1.00 0.00 C ATOM 441 O ILE A 32 4.779 1.709 1.004 1.00 0.00 O ATOM 442 CB ILE A 32 3.524 -1.052 2.319 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.266 -1.928 2.495 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.573 -0.006 3.440 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.938 -1.167 2.477 1.00 0.00 C ATOM 0 H ILE A 32 3.648 -2.376 0.255 1.00 0.00 H new ATOM 0 HA ILE A 32 2.759 0.240 0.799 1.00 0.00 H new ATOM 0 HB ILE A 32 4.393 -1.707 2.390 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.249 -2.676 1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.346 -2.466 3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.493 -0.504 4.406 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.516 0.538 3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.744 0.692 3.323 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.115 -1.869 2.608 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.925 -0.438 3.287 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.827 -0.651 1.523 1.00 0.00 H new ATOM 457 N LYS A 33 6.029 -0.070 0.427 1.00 0.00 N ATOM 458 CA LYS A 33 7.271 0.664 0.207 1.00 0.00 C ATOM 459 C LYS A 33 7.100 1.669 -0.938 1.00 0.00 C ATOM 460 O LYS A 33 7.387 2.851 -0.765 1.00 0.00 O ATOM 461 CB LYS A 33 8.426 -0.327 -0.027 1.00 0.00 C ATOM 462 CG LYS A 33 9.787 0.155 0.492 1.00 0.00 C ATOM 463 CD LYS A 33 10.335 1.356 -0.281 1.00 0.00 C ATOM 464 CE LYS A 33 11.775 1.659 0.143 1.00 0.00 C ATOM 465 NZ LYS A 33 12.320 2.802 -0.606 1.00 0.00 N ATOM 0 H LYS A 33 6.123 -1.074 0.276 1.00 0.00 H new ATOM 0 HA LYS A 33 7.523 1.246 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.181 -1.273 0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.508 -0.526 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.694 0.421 1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.503 -0.665 0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.301 1.153 -1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.706 2.228 -0.102 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.805 1.873 1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.399 0.781 -0.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.162 3.167 -0.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.581 2.496 -1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.602 3.552 -0.666 1.00 0.00 H new ATOM 479 N SER A 34 6.614 1.215 -2.100 1.00 0.00 N ATOM 480 CA SER A 34 6.387 2.087 -3.244 1.00 0.00 C ATOM 481 C SER A 34 5.403 3.213 -2.911 1.00 0.00 C ATOM 482 O SER A 34 5.656 4.358 -3.280 1.00 0.00 O ATOM 483 CB SER A 34 5.963 1.280 -4.477 1.00 0.00 C ATOM 484 OG SER A 34 4.927 0.368 -4.188 1.00 0.00 O ATOM 0 H SER A 34 6.371 0.239 -2.267 1.00 0.00 H new ATOM 0 HA SER A 34 7.332 2.570 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.635 1.963 -5.261 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.824 0.737 -4.867 1.00 0.00 H new ATOM 0 HG SER A 34 4.578 0.544 -3.289 1.00 0.00 H new ATOM 490 N ILE A 35 4.303 2.913 -2.204 1.00 0.00 N ATOM 491 CA ILE A 35 3.351 3.939 -1.787 1.00 0.00 C ATOM 492 C ILE A 35 4.049 4.964 -0.884 1.00 0.00 C ATOM 493 O ILE A 35 3.893 6.161 -1.108 1.00 0.00 O ATOM 494 CB ILE A 35 2.099 3.328 -1.127 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.321 2.438 -2.114 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.162 4.454 -0.647 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.364 1.484 -1.393 1.00 0.00 C ATOM 0 H ILE A 35 4.056 1.967 -1.912 1.00 0.00 H new ATOM 0 HA ILE A 35 2.993 4.462 -2.674 1.00 0.00 H new ATOM 0 HB ILE A 35 2.433 2.719 -0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.756 3.067 -2.802 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.024 1.861 -2.714 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.278 4.018 -0.181 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.684 5.078 0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.860 5.064 -1.499 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.164 0.875 -2.127 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.931 0.836 -0.725 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.357 2.061 -0.814 1.00 0.00 H new ATOM 509 N ARG A 36 4.826 4.515 0.114 1.00 0.00 N ATOM 510 CA ARG A 36 5.608 5.404 0.973 1.00 0.00 C ATOM 511 C ARG A 36 6.534 6.314 0.161 1.00 0.00 C ATOM 512 O ARG A 36 6.677 7.485 0.503 1.00 0.00 O ATOM 513 CB ARG A 36 6.431 4.608 1.997 1.00 0.00 C ATOM 514 CG ARG A 36 5.593 4.177 3.204 1.00 0.00 C ATOM 515 CD ARG A 36 6.410 3.297 4.152 1.00 0.00 C ATOM 516 NE ARG A 36 6.675 1.983 3.554 1.00 0.00 N ATOM 517 CZ ARG A 36 7.397 1.010 4.133 1.00 0.00 C ATOM 518 NH1 ARG A 36 8.002 1.215 5.311 1.00 0.00 N ATOM 519 NH2 ARG A 36 7.512 -0.182 3.532 1.00 0.00 N ATOM 0 H ARG A 36 4.927 3.526 0.344 1.00 0.00 H new ATOM 0 HA ARG A 36 4.893 6.031 1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.852 3.725 1.515 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.270 5.215 2.337 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.236 5.058 3.737 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.712 3.632 2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.353 3.789 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.872 3.171 5.091 1.00 0.00 H new ATOM 0 HE ARG A 36 6.282 1.795 2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.917 2.118 5.778 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.548 0.468 5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.052 -0.348 2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.060 -0.923 3.969 1.00 0.00 H new ATOM 533 N ASP A 37 7.161 5.792 -0.901 1.00 0.00 N ATOM 534 CA ASP A 37 8.082 6.566 -1.726 1.00 0.00 C ATOM 535 C ASP A 37 7.322 7.653 -2.485 1.00 0.00 C ATOM 536 O ASP A 37 7.724 8.814 -2.478 1.00 0.00 O ATOM 537 CB ASP A 37 8.835 5.656 -2.706 1.00 0.00 C ATOM 538 CG ASP A 37 9.660 4.571 -2.016 1.00 0.00 C ATOM 539 OD1 ASP A 37 10.157 4.840 -0.900 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.786 3.488 -2.626 1.00 0.00 O ATOM 0 H ASP A 37 7.042 4.826 -1.207 1.00 0.00 H new ATOM 0 HA ASP A 37 8.814 7.039 -1.072 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.117 5.184 -3.377 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.495 6.266 -3.323 1.00 0.00 H new ATOM 545 N ASP A 38 6.222 7.261 -3.137 1.00 0.00 N ATOM 546 CA ASP A 38 5.375 8.142 -3.929 1.00 0.00 C ATOM 547 C ASP A 38 4.791 9.268 -3.072 1.00 0.00 C ATOM 548 O ASP A 38 4.862 10.436 -3.447 1.00 0.00 O ATOM 549 CB ASP A 38 4.249 7.312 -4.562 1.00 0.00 C ATOM 550 CG ASP A 38 4.748 6.259 -5.551 1.00 0.00 C ATOM 551 OD1 ASP A 38 5.802 6.499 -6.179 1.00 0.00 O ATOM 552 OD2 ASP A 38 4.056 5.224 -5.666 1.00 0.00 O ATOM 0 H ASP A 38 5.893 6.296 -3.124 1.00 0.00 H new ATOM 0 HA ASP A 38 5.978 8.605 -4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.685 6.817 -3.771 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.559 7.982 -5.075 1.00 0.00 H new ATOM 557 N CYS A 39 4.203 8.905 -1.928 1.00 0.00 N ATOM 558 CA CYS A 39 3.495 9.814 -1.038 1.00 0.00 C ATOM 559 C CYS A 39 4.465 10.685 -0.241 1.00 0.00 C ATOM 560 O CYS A 39 4.249 11.888 -0.108 1.00 0.00 O ATOM 561 CB CYS A 39 2.581 8.999 -0.118 1.00 0.00 C ATOM 562 SG CYS A 39 1.254 8.148 -1.013 1.00 0.00 S ATOM 0 H CYS A 39 4.210 7.942 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 39 2.886 10.495 -1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.179 8.263 0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.142 9.661 0.628 1.00 0.00 H new HETATM 567 N NH2 A 40 5.533 10.094 0.297 1.00 0.00 N TER 570 NH2 A 40