USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=4 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 Single : A 7 ASN : amide:sc= 0.159 K(o=0.16,f=-6!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.25) USER MOD Single : A 11 GLN : amide:sc= 0.772 K(o=0.77,f=-0.013) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.17 K(o=0.17,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= -0.0568 X(o=-0.057,f=-0.27) USER MOD Single : A 24 ASN : amide:sc= -0.0794 K(o=-0.079,f=-1.3!) USER MOD Single : A 27 GLN : amide:sc= -0.088 K(o=-0.088,f=-1.5!) USER MOD Single : A 29 ASN : amide:sc= -0.169 K(o=-0.17,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00214) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0113) USER MOD Single : A 34 SER OG : rot 70:sc= 0.619 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 6 0.247 11.521 4.415 1.00 0.00 N ATOM 2 CA PHE A 6 -0.488 10.447 3.722 1.00 0.00 C ATOM 3 C PHE A 6 -1.996 10.617 3.922 1.00 0.00 C ATOM 4 O PHE A 6 -2.622 9.857 4.659 1.00 0.00 O ATOM 5 CB PHE A 6 0.007 9.067 4.188 1.00 0.00 C ATOM 6 CG PHE A 6 1.510 8.853 4.096 1.00 0.00 C ATOM 7 CD1 PHE A 6 2.205 9.175 2.915 1.00 0.00 C ATOM 8 CD2 PHE A 6 2.225 8.360 5.206 1.00 0.00 C ATOM 9 CE1 PHE A 6 3.603 9.044 2.857 1.00 0.00 C ATOM 10 CE2 PHE A 6 3.620 8.200 5.136 1.00 0.00 C ATOM 11 CZ PHE A 6 4.309 8.548 3.962 1.00 0.00 C ATOM 0 HA PHE A 6 -0.293 10.515 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.302 8.918 5.223 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.490 8.301 3.593 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.661 9.524 2.050 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.699 8.104 6.114 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.134 9.326 1.960 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.162 7.810 5.985 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.382 8.433 3.911 1.00 0.00 H new ATOM 23 N ASN A 7 -2.567 11.635 3.268 1.00 0.00 N ATOM 24 CA ASN A 7 -3.934 12.096 3.489 1.00 0.00 C ATOM 25 C ASN A 7 -4.944 11.503 2.503 1.00 0.00 C ATOM 26 O ASN A 7 -5.930 10.909 2.931 1.00 0.00 O ATOM 27 CB ASN A 7 -3.979 13.635 3.502 1.00 0.00 C ATOM 28 CG ASN A 7 -3.567 14.295 2.182 1.00 0.00 C ATOM 29 OD1 ASN A 7 -2.717 13.782 1.455 1.00 0.00 O ATOM 30 ND2 ASN A 7 -4.172 15.440 1.864 1.00 0.00 N ATOM 0 H ASN A 7 -2.075 12.172 2.553 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.242 11.728 4.468 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.991 13.954 3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.325 13.998 4.295 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.934 15.918 0.995 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.872 15.838 2.490 1.00 0.00 H new ATOM 37 N MET A 8 -4.729 11.691 1.195 1.00 0.00 N ATOM 38 CA MET A 8 -5.694 11.333 0.164 1.00 0.00 C ATOM 39 C MET A 8 -5.460 9.902 -0.327 1.00 0.00 C ATOM 40 O MET A 8 -5.883 8.949 0.326 1.00 0.00 O ATOM 41 CB MET A 8 -5.671 12.413 -0.935 1.00 0.00 C ATOM 42 CG MET A 8 -6.697 12.210 -2.061 1.00 0.00 C ATOM 43 SD MET A 8 -8.416 11.959 -1.539 1.00 0.00 S ATOM 44 CE MET A 8 -9.235 12.096 -3.148 1.00 0.00 C ATOM 0 H MET A 8 -3.871 12.100 0.826 1.00 0.00 H new ATOM 0 HA MET A 8 -6.708 11.319 0.563 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.847 13.385 -0.473 1.00 0.00 H new ATOM 0 HB3 MET A 8 -4.673 12.444 -1.373 1.00 0.00 H new ATOM 0 HG2 MET A 8 -6.661 13.079 -2.718 1.00 0.00 H new ATOM 0 HG3 MET A 8 -6.389 11.349 -2.654 1.00 0.00 H new ATOM 0 HE1 MET A 8 -10.310 11.967 -3.021 1.00 0.00 H new ATOM 0 HE2 MET A 8 -9.036 13.079 -3.575 1.00 0.00 H new ATOM 0 HE3 MET A 8 -8.853 11.325 -3.817 1.00 0.00 H new ATOM 54 N GLN A 9 -4.799 9.748 -1.480 1.00 0.00 N ATOM 55 CA GLN A 9 -4.682 8.477 -2.180 1.00 0.00 C ATOM 56 C GLN A 9 -3.665 7.548 -1.509 1.00 0.00 C ATOM 57 O GLN A 9 -3.731 6.335 -1.684 1.00 0.00 O ATOM 58 CB GLN A 9 -4.338 8.756 -3.652 1.00 0.00 C ATOM 59 CG GLN A 9 -4.606 7.559 -4.576 1.00 0.00 C ATOM 60 CD GLN A 9 -6.075 7.140 -4.581 1.00 0.00 C ATOM 61 OE1 GLN A 9 -6.422 6.073 -4.082 1.00 0.00 O ATOM 62 NE2 GLN A 9 -6.942 7.981 -5.146 1.00 0.00 N ATOM 0 H GLN A 9 -4.326 10.517 -1.954 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.634 7.948 -2.134 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.919 9.611 -3.998 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.287 9.035 -3.726 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.301 7.812 -5.591 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.992 6.716 -4.260 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.613 8.858 -5.549 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.934 7.747 -5.175 1.00 0.00 H new ATOM 71 N CYS A 10 -2.726 8.113 -0.743 1.00 0.00 N ATOM 72 CA CYS A 10 -1.674 7.378 -0.056 1.00 0.00 C ATOM 73 C CYS A 10 -2.273 6.360 0.918 1.00 0.00 C ATOM 74 O CYS A 10 -1.978 5.170 0.820 1.00 0.00 O ATOM 75 CB CYS A 10 -0.753 8.376 0.656 1.00 0.00 C ATOM 76 SG CYS A 10 -0.062 9.656 -0.427 1.00 0.00 S ATOM 0 H CYS A 10 -2.681 9.119 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.084 6.814 -0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.310 8.858 1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.067 7.828 1.121 1.00 0.00 H new ATOM 81 N GLN A 11 -3.125 6.821 1.843 1.00 0.00 N ATOM 82 CA GLN A 11 -3.768 5.957 2.827 1.00 0.00 C ATOM 83 C GLN A 11 -4.774 4.994 2.194 1.00 0.00 C ATOM 84 O GLN A 11 -4.905 3.863 2.657 1.00 0.00 O ATOM 85 CB GLN A 11 -4.376 6.769 3.977 1.00 0.00 C ATOM 86 CG GLN A 11 -5.457 7.761 3.534 1.00 0.00 C ATOM 87 CD GLN A 11 -6.115 8.435 4.736 1.00 0.00 C ATOM 88 OE1 GLN A 11 -7.305 8.249 4.979 1.00 0.00 O ATOM 89 NE2 GLN A 11 -5.347 9.218 5.496 1.00 0.00 N ATOM 0 H GLN A 11 -3.384 7.804 1.926 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.987 5.330 3.258 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.804 6.082 4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.580 7.316 4.483 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.016 8.518 2.886 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.213 7.240 2.947 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.363 9.348 5.262 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.744 9.686 6.310 1.00 0.00 H new ATOM 98 N ARG A 12 -5.474 5.424 1.137 1.00 0.00 N ATOM 99 CA ARG A 12 -6.398 4.573 0.400 1.00 0.00 C ATOM 100 C ARG A 12 -5.644 3.385 -0.201 1.00 0.00 C ATOM 101 O ARG A 12 -6.073 2.241 -0.058 1.00 0.00 O ATOM 102 CB ARG A 12 -7.111 5.391 -0.684 1.00 0.00 C ATOM 103 CG ARG A 12 -8.127 6.360 -0.062 1.00 0.00 C ATOM 104 CD ARG A 12 -8.645 7.385 -1.075 1.00 0.00 C ATOM 105 NE ARG A 12 -9.201 6.744 -2.271 1.00 0.00 N ATOM 106 CZ ARG A 12 -9.704 7.407 -3.324 1.00 0.00 C ATOM 107 NH1 ARG A 12 -9.743 8.746 -3.336 1.00 0.00 N ATOM 108 NH2 ARG A 12 -10.170 6.721 -4.377 1.00 0.00 N ATOM 0 H ARG A 12 -5.411 6.375 0.773 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.156 4.183 1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.377 5.951 -1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.620 4.720 -1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.967 5.794 0.341 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.663 6.882 0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.411 8.003 -0.606 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.832 8.050 -1.365 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.206 5.725 -2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.388 9.274 -2.539 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.128 9.238 -4.143 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.141 5.701 -4.375 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.554 7.219 -5.181 1.00 0.00 H new ATOM 122 N ARG A 13 -4.510 3.654 -0.856 1.00 0.00 N ATOM 123 CA ARG A 13 -3.655 2.621 -1.416 1.00 0.00 C ATOM 124 C ARG A 13 -3.062 1.731 -0.319 1.00 0.00 C ATOM 125 O ARG A 13 -3.017 0.517 -0.509 1.00 0.00 O ATOM 126 CB ARG A 13 -2.560 3.250 -2.282 1.00 0.00 C ATOM 127 CG ARG A 13 -3.114 3.768 -3.613 1.00 0.00 C ATOM 128 CD ARG A 13 -2.015 4.491 -4.398 1.00 0.00 C ATOM 129 NE ARG A 13 -1.623 5.735 -3.726 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.714 6.606 -4.192 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.063 6.300 -5.240 1.00 0.00 N ATOM 132 NH2 ARG A 13 -0.585 7.799 -3.602 1.00 0.00 N ATOM 0 H ARG A 13 -4.164 4.601 -1.009 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.265 1.979 -2.052 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.094 4.072 -1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.781 2.513 -2.475 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.504 2.937 -4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.946 4.447 -3.429 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.147 3.839 -4.501 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.368 4.713 -5.405 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.075 5.954 -2.838 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.031 5.393 -5.697 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.748 6.974 -5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.174 8.040 -2.805 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.103 8.468 -3.949 1.00 0.00 H new ATOM 146 N PHE A 14 -2.619 2.300 0.816 1.00 0.00 N ATOM 147 CA PHE A 14 -2.130 1.503 1.941 1.00 0.00 C ATOM 148 C PHE A 14 -3.189 0.487 2.373 1.00 0.00 C ATOM 149 O PHE A 14 -2.892 -0.698 2.480 1.00 0.00 O ATOM 150 CB PHE A 14 -1.756 2.359 3.164 1.00 0.00 C ATOM 151 CG PHE A 14 -0.612 3.352 3.056 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.504 3.116 2.229 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.578 4.428 3.964 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.594 4.004 2.251 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.486 5.342 3.947 1.00 0.00 C ATOM 156 CZ PHE A 14 1.564 5.145 3.071 1.00 0.00 C ATOM 0 H PHE A 14 -2.592 3.308 0.973 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.230 1.001 1.587 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.646 2.916 3.458 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.522 1.677 3.981 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.522 2.254 1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.378 4.550 4.679 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.459 3.808 1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.475 6.196 4.608 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.367 5.866 3.027 1.00 0.00 H new ATOM 166 N TYR A 15 -4.416 0.962 2.619 1.00 0.00 N ATOM 167 CA TYR A 15 -5.549 0.149 3.039 1.00 0.00 C ATOM 168 C TYR A 15 -5.795 -0.989 2.047 1.00 0.00 C ATOM 169 O TYR A 15 -5.776 -2.156 2.431 1.00 0.00 O ATOM 170 CB TYR A 15 -6.773 1.062 3.192 1.00 0.00 C ATOM 171 CG TYR A 15 -8.084 0.347 3.449 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.483 0.046 4.764 1.00 0.00 C ATOM 173 CD2 TYR A 15 -8.922 0.010 2.369 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.730 -0.558 5.001 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.165 -0.603 2.606 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.569 -0.886 3.922 1.00 0.00 C ATOM 177 OH TYR A 15 -11.775 -1.484 4.149 1.00 0.00 O ATOM 0 H TYR A 15 -4.648 1.951 2.527 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.342 -0.321 4.000 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.589 1.755 4.013 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.875 1.660 2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.831 0.279 5.592 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.610 0.223 1.357 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -10.044 -0.770 6.012 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.809 -0.856 1.777 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.228 -1.641 3.294 1.00 0.00 H new ATOM 187 N GLU A 16 -6.018 -0.652 0.772 1.00 0.00 N ATOM 188 CA GLU A 16 -6.286 -1.628 -0.275 1.00 0.00 C ATOM 189 C GLU A 16 -5.186 -2.693 -0.331 1.00 0.00 C ATOM 190 O GLU A 16 -5.486 -3.885 -0.297 1.00 0.00 O ATOM 191 CB GLU A 16 -6.430 -0.910 -1.623 1.00 0.00 C ATOM 192 CG GLU A 16 -7.739 -0.121 -1.745 1.00 0.00 C ATOM 193 CD GLU A 16 -8.958 -1.039 -1.789 1.00 0.00 C ATOM 194 OE1 GLU A 16 -9.105 -1.741 -2.813 1.00 0.00 O ATOM 195 OE2 GLU A 16 -9.723 -1.024 -0.800 1.00 0.00 O ATOM 0 H GLU A 16 -6.016 0.313 0.442 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.221 -2.141 -0.048 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.589 -0.230 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.379 -1.644 -2.427 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.830 0.563 -0.901 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.712 0.489 -2.648 1.00 0.00 H new ATOM 202 N ALA A 17 -3.921 -2.264 -0.402 1.00 0.00 N ATOM 203 CA ALA A 17 -2.768 -3.153 -0.458 1.00 0.00 C ATOM 204 C ALA A 17 -2.708 -4.077 0.760 1.00 0.00 C ATOM 205 O ALA A 17 -2.508 -5.278 0.600 1.00 0.00 O ATOM 206 CB ALA A 17 -1.487 -2.325 -0.585 1.00 0.00 C ATOM 0 H ALA A 17 -3.672 -1.275 -0.422 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.867 -3.792 -1.336 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.626 -2.992 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.528 -1.728 -1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.393 -1.665 0.277 1.00 0.00 H new ATOM 212 N LEU A 18 -2.888 -3.522 1.966 1.00 0.00 N ATOM 213 CA LEU A 18 -2.846 -4.249 3.231 1.00 0.00 C ATOM 214 C LEU A 18 -3.795 -5.449 3.219 1.00 0.00 C ATOM 215 O LEU A 18 -3.431 -6.529 3.678 1.00 0.00 O ATOM 216 CB LEU A 18 -3.196 -3.291 4.381 1.00 0.00 C ATOM 217 CG LEU A 18 -3.178 -3.936 5.778 1.00 0.00 C ATOM 218 CD1 LEU A 18 -1.794 -4.491 6.138 1.00 0.00 C ATOM 219 CD2 LEU A 18 -3.587 -2.884 6.814 1.00 0.00 C ATOM 0 H LEU A 18 -3.072 -2.526 2.086 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.838 -4.637 3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.492 -2.459 4.370 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.187 -2.874 4.200 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.878 -4.771 5.775 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.828 -4.937 7.132 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.505 -5.249 5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.064 -3.682 6.128 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.578 -3.330 7.809 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.885 -2.051 6.783 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.590 -2.522 6.588 1.00 0.00 H new ATOM 231 N HIS A 19 -5.011 -5.253 2.698 1.00 0.00 N ATOM 232 CA HIS A 19 -6.054 -6.268 2.706 1.00 0.00 C ATOM 233 C HIS A 19 -6.005 -7.162 1.463 1.00 0.00 C ATOM 234 O HIS A 19 -6.566 -8.255 1.491 1.00 0.00 O ATOM 235 CB HIS A 19 -7.418 -5.586 2.846 1.00 0.00 C ATOM 236 CG HIS A 19 -7.492 -4.658 4.032 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.080 -5.023 5.306 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.872 -3.344 4.141 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.217 -3.941 6.093 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.690 -2.883 5.439 1.00 0.00 N ATOM 0 H HIS A 19 -5.295 -4.378 2.258 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.887 -6.926 3.559 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.632 -5.023 1.937 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.192 -6.348 2.939 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.260 -2.749 3.328 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.969 -3.932 7.144 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.876 -1.950 5.806 1.00 0.00 H new ATOM 248 N ASP A 20 -5.346 -6.717 0.382 1.00 0.00 N ATOM 249 CA ASP A 20 -5.246 -7.465 -0.864 1.00 0.00 C ATOM 250 C ASP A 20 -4.573 -8.827 -0.630 1.00 0.00 C ATOM 251 O ASP A 20 -3.426 -8.857 -0.187 1.00 0.00 O ATOM 252 CB ASP A 20 -4.457 -6.648 -1.894 1.00 0.00 C ATOM 253 CG ASP A 20 -4.283 -7.423 -3.195 1.00 0.00 C ATOM 254 OD1 ASP A 20 -5.207 -7.352 -4.033 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.228 -8.080 -3.325 1.00 0.00 O ATOM 0 H ASP A 20 -4.865 -5.818 0.356 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.251 -7.647 -1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.976 -5.710 -2.093 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.479 -6.391 -1.487 1.00 0.00 H new ATOM 260 N PRO A 21 -5.252 -9.950 -0.924 1.00 0.00 N ATOM 261 CA PRO A 21 -4.713 -11.288 -0.728 1.00 0.00 C ATOM 262 C PRO A 21 -3.788 -11.707 -1.876 1.00 0.00 C ATOM 263 O PRO A 21 -2.881 -12.509 -1.661 1.00 0.00 O ATOM 264 CB PRO A 21 -5.943 -12.195 -0.660 1.00 0.00 C ATOM 265 CG PRO A 21 -6.924 -11.513 -1.613 1.00 0.00 C ATOM 266 CD PRO A 21 -6.624 -10.026 -1.410 1.00 0.00 C ATOM 0 HA PRO A 21 -4.101 -11.345 0.172 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.713 -13.212 -0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.342 -12.259 0.352 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.762 -11.820 -2.646 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.958 -11.753 -1.367 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.737 -9.475 -2.344 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.316 -9.584 -0.693 1.00 0.00 H new ATOM 274 N ASN A 22 -4.024 -11.184 -3.089 1.00 0.00 N ATOM 275 CA ASN A 22 -3.316 -11.559 -4.309 1.00 0.00 C ATOM 276 C ASN A 22 -1.804 -11.386 -4.161 1.00 0.00 C ATOM 277 O ASN A 22 -1.041 -12.242 -4.606 1.00 0.00 O ATOM 278 CB ASN A 22 -3.846 -10.744 -5.495 1.00 0.00 C ATOM 279 CG ASN A 22 -5.353 -10.918 -5.664 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.134 -10.170 -5.080 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.768 -11.909 -6.456 1.00 0.00 N ATOM 0 H ASN A 22 -4.734 -10.469 -3.246 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.502 -12.617 -4.496 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.615 -9.689 -5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.338 -11.055 -6.408 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.766 -12.067 -6.594 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.087 -12.508 -6.923 1.00 0.00 H new ATOM 288 N LEU A 23 -1.380 -10.293 -3.518 1.00 0.00 N ATOM 289 CA LEU A 23 0.009 -10.059 -3.164 1.00 0.00 C ATOM 290 C LEU A 23 0.248 -10.670 -1.784 1.00 0.00 C ATOM 291 O LEU A 23 -0.515 -10.414 -0.855 1.00 0.00 O ATOM 292 CB LEU A 23 0.301 -8.552 -3.133 1.00 0.00 C ATOM 293 CG LEU A 23 0.037 -7.826 -4.463 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.359 -6.338 -4.283 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.873 -8.393 -5.617 1.00 0.00 C ATOM 0 H LEU A 23 -2.006 -9.541 -3.229 1.00 0.00 H new ATOM 0 HA LEU A 23 0.670 -10.515 -3.901 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.308 -8.092 -2.355 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.343 -8.402 -2.852 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.011 -7.972 -4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.176 -5.810 -5.219 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.275 -5.920 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.406 -6.224 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.649 -7.845 -6.532 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.933 -8.290 -5.383 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.633 -9.447 -5.757 1.00 0.00 H new ATOM 307 N ASN A 24 1.316 -11.467 -1.657 1.00 0.00 N ATOM 308 CA ASN A 24 1.702 -12.097 -0.399 1.00 0.00 C ATOM 309 C ASN A 24 2.632 -11.153 0.365 1.00 0.00 C ATOM 310 O ASN A 24 2.904 -10.054 -0.108 1.00 0.00 O ATOM 311 CB ASN A 24 2.368 -13.454 -0.669 1.00 0.00 C ATOM 312 CG ASN A 24 3.773 -13.311 -1.252 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.755 -13.306 -0.513 1.00 0.00 O ATOM 314 ND2 ASN A 24 3.874 -13.195 -2.576 1.00 0.00 N ATOM 0 H ASN A 24 1.938 -11.691 -2.434 1.00 0.00 H new ATOM 0 HA ASN A 24 0.820 -12.285 0.213 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.420 -14.021 0.261 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.749 -14.028 -1.358 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.791 -13.098 -3.011 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.034 -13.204 -3.154 1.00 0.00 H new ATOM 321 N GLU A 25 3.107 -11.582 1.540 1.00 0.00 N ATOM 322 CA GLU A 25 3.853 -10.767 2.494 1.00 0.00 C ATOM 323 C GLU A 25 4.884 -9.843 1.835 1.00 0.00 C ATOM 324 O GLU A 25 4.754 -8.626 1.933 1.00 0.00 O ATOM 325 CB GLU A 25 4.493 -11.678 3.551 1.00 0.00 C ATOM 326 CG GLU A 25 5.175 -10.867 4.660 1.00 0.00 C ATOM 327 CD GLU A 25 5.720 -11.782 5.751 1.00 0.00 C ATOM 328 OE1 GLU A 25 6.870 -12.244 5.584 1.00 0.00 O ATOM 329 OE2 GLU A 25 4.978 -12.004 6.733 1.00 0.00 O ATOM 0 H GLU A 25 2.975 -12.541 1.860 1.00 0.00 H new ATOM 0 HA GLU A 25 3.145 -10.094 2.978 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.729 -12.321 3.988 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.225 -12.330 3.074 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.987 -10.277 4.236 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.462 -10.165 5.092 1.00 0.00 H new ATOM 336 N GLU A 26 5.904 -10.404 1.174 1.00 0.00 N ATOM 337 CA GLU A 26 7.019 -9.624 0.645 1.00 0.00 C ATOM 338 C GLU A 26 6.576 -8.641 -0.447 1.00 0.00 C ATOM 339 O GLU A 26 6.987 -7.482 -0.434 1.00 0.00 O ATOM 340 CB GLU A 26 8.157 -10.551 0.189 1.00 0.00 C ATOM 341 CG GLU A 26 7.815 -11.402 -1.040 1.00 0.00 C ATOM 342 CD GLU A 26 8.890 -12.452 -1.302 1.00 0.00 C ATOM 343 OE1 GLU A 26 9.905 -12.083 -1.931 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.677 -13.605 -0.867 1.00 0.00 O ATOM 0 H GLU A 26 5.976 -11.405 0.994 1.00 0.00 H new ATOM 0 HA GLU A 26 7.409 -9.003 1.452 1.00 0.00 H new ATOM 0 HB2 GLU A 26 9.037 -9.947 -0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.425 -11.212 1.013 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.853 -11.892 -0.889 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.711 -10.758 -1.914 1.00 0.00 H new ATOM 351 N GLN A 27 5.734 -9.099 -1.381 1.00 0.00 N ATOM 352 CA GLN A 27 5.247 -8.297 -2.497 1.00 0.00 C ATOM 353 C GLN A 27 4.385 -7.139 -1.993 1.00 0.00 C ATOM 354 O GLN A 27 4.530 -6.006 -2.445 1.00 0.00 O ATOM 355 CB GLN A 27 4.442 -9.182 -3.460 1.00 0.00 C ATOM 356 CG GLN A 27 5.268 -10.323 -4.070 1.00 0.00 C ATOM 357 CD GLN A 27 6.461 -9.812 -4.874 1.00 0.00 C ATOM 358 OE1 GLN A 27 7.608 -10.030 -4.494 1.00 0.00 O ATOM 359 NE2 GLN A 27 6.194 -9.132 -5.989 1.00 0.00 N ATOM 0 H GLN A 27 5.370 -10.052 -1.378 1.00 0.00 H new ATOM 0 HA GLN A 27 6.102 -7.878 -3.028 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.590 -9.604 -2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 27 4.042 -8.563 -4.263 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.623 -10.977 -3.274 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.629 -10.925 -4.716 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.226 -8.973 -6.270 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.957 -8.771 -6.561 1.00 0.00 H new ATOM 368 N ARG A 28 3.490 -7.439 -1.052 1.00 0.00 N ATOM 369 CA ARG A 28 2.580 -6.499 -0.425 1.00 0.00 C ATOM 370 C ARG A 28 3.361 -5.438 0.349 1.00 0.00 C ATOM 371 O ARG A 28 3.091 -4.251 0.194 1.00 0.00 O ATOM 372 CB ARG A 28 1.630 -7.302 0.467 1.00 0.00 C ATOM 373 CG ARG A 28 0.572 -6.449 1.172 1.00 0.00 C ATOM 374 CD ARG A 28 -0.560 -7.359 1.657 1.00 0.00 C ATOM 375 NE ARG A 28 -0.045 -8.485 2.447 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.602 -9.705 2.538 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.760 -9.995 1.929 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.017 -10.653 3.254 1.00 0.00 N ATOM 0 H ARG A 28 3.380 -8.388 -0.695 1.00 0.00 H new ATOM 0 HA ARG A 28 1.994 -5.958 -1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.129 -8.057 -0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.214 -7.833 1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.016 -5.919 2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.182 -5.694 0.490 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.260 -6.781 2.260 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.116 -7.739 0.800 1.00 0.00 H new ATOM 0 HE ARG A 28 0.813 -8.327 2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.240 -9.282 1.380 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.161 -10.929 2.014 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.899 -10.445 3.721 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.394 -11.583 3.332 1.00 0.00 H new ATOM 392 N ASN A 29 4.339 -5.855 1.162 1.00 0.00 N ATOM 393 CA ASN A 29 5.207 -4.948 1.904 1.00 0.00 C ATOM 394 C ASN A 29 5.973 -4.030 0.948 1.00 0.00 C ATOM 395 O ASN A 29 6.086 -2.834 1.207 1.00 0.00 O ATOM 396 CB ASN A 29 6.180 -5.740 2.789 1.00 0.00 C ATOM 397 CG ASN A 29 5.488 -6.521 3.908 1.00 0.00 C ATOM 398 OD1 ASN A 29 4.291 -6.373 4.145 1.00 0.00 O ATOM 399 ND2 ASN A 29 6.250 -7.365 4.607 1.00 0.00 N ATOM 0 H ASN A 29 4.548 -6.841 1.321 1.00 0.00 H new ATOM 0 HA ASN A 29 4.584 -4.326 2.547 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.742 -6.435 2.166 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.901 -5.051 3.229 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.842 -7.912 5.365 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.240 -7.463 4.383 1.00 0.00 H new ATOM 406 N ALA A 30 6.484 -4.577 -0.163 1.00 0.00 N ATOM 407 CA ALA A 30 7.126 -3.786 -1.204 1.00 0.00 C ATOM 408 C ALA A 30 6.145 -2.780 -1.816 1.00 0.00 C ATOM 409 O ALA A 30 6.533 -1.654 -2.110 1.00 0.00 O ATOM 410 CB ALA A 30 7.728 -4.704 -2.271 1.00 0.00 C ATOM 0 H ALA A 30 6.461 -5.578 -0.359 1.00 0.00 H new ATOM 0 HA ALA A 30 7.937 -3.213 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.205 -4.100 -3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.470 -5.358 -1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.939 -5.308 -2.718 1.00 0.00 H new ATOM 416 N LYS A 31 4.876 -3.170 -1.994 1.00 0.00 N ATOM 417 CA LYS A 31 3.827 -2.298 -2.508 1.00 0.00 C ATOM 418 C LYS A 31 3.615 -1.113 -1.554 1.00 0.00 C ATOM 419 O LYS A 31 3.626 0.037 -1.990 1.00 0.00 O ATOM 420 CB LYS A 31 2.544 -3.118 -2.741 1.00 0.00 C ATOM 421 CG LYS A 31 1.721 -2.656 -3.950 1.00 0.00 C ATOM 422 CD LYS A 31 1.105 -1.268 -3.752 1.00 0.00 C ATOM 423 CE LYS A 31 0.089 -0.936 -4.849 1.00 0.00 C ATOM 424 NZ LYS A 31 0.722 -0.852 -6.176 1.00 0.00 N ATOM 0 H LYS A 31 4.551 -4.113 -1.781 1.00 0.00 H new ATOM 0 HA LYS A 31 4.121 -1.878 -3.470 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.814 -4.165 -2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.922 -3.062 -1.848 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.358 -2.643 -4.834 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.926 -3.378 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.617 -1.222 -2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.895 -0.517 -3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.690 -1.699 -4.866 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.398 0.012 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.004 -0.609 -6.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.459 -0.119 -6.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.150 -1.769 -6.415 1.00 0.00 H new ATOM 438 N ILE A 32 3.453 -1.387 -0.251 1.00 0.00 N ATOM 439 CA ILE A 32 3.358 -0.365 0.790 1.00 0.00 C ATOM 440 C ILE A 32 4.560 0.583 0.713 1.00 0.00 C ATOM 441 O ILE A 32 4.380 1.801 0.739 1.00 0.00 O ATOM 442 CB ILE A 32 3.227 -1.021 2.181 1.00 0.00 C ATOM 443 CG1 ILE A 32 1.935 -1.845 2.350 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.330 0.024 3.301 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.644 -1.024 2.332 1.00 0.00 C ATOM 0 H ILE A 32 3.384 -2.339 0.109 1.00 0.00 H new ATOM 0 HA ILE A 32 2.459 0.230 0.627 1.00 0.00 H new ATOM 0 HB ILE A 32 4.063 -1.717 2.257 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.888 -2.588 1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.989 -2.390 3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.234 -0.469 4.268 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.296 0.525 3.243 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.533 0.759 3.187 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.211 -1.688 2.457 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.663 -0.299 3.146 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.560 -0.499 1.380 1.00 0.00 H new ATOM 457 N LYS A 33 5.772 0.024 0.606 1.00 0.00 N ATOM 458 CA LYS A 33 7.009 0.784 0.487 1.00 0.00 C ATOM 459 C LYS A 33 6.958 1.728 -0.721 1.00 0.00 C ATOM 460 O LYS A 33 7.308 2.900 -0.597 1.00 0.00 O ATOM 461 CB LYS A 33 8.203 -0.178 0.421 1.00 0.00 C ATOM 462 CG LYS A 33 9.533 0.555 0.635 1.00 0.00 C ATOM 463 CD LYS A 33 10.745 -0.370 0.439 1.00 0.00 C ATOM 464 CE LYS A 33 10.753 -1.601 1.355 1.00 0.00 C ATOM 465 NZ LYS A 33 10.664 -1.235 2.779 1.00 0.00 N ATOM 0 H LYS A 33 5.916 -0.986 0.600 1.00 0.00 H new ATOM 0 HA LYS A 33 7.132 1.412 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.088 -0.953 1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.215 -0.678 -0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.601 1.392 -0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.557 0.974 1.641 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.769 -0.703 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.656 0.203 0.611 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.917 -2.250 1.096 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.665 -2.173 1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.724 -2.094 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.447 -0.595 3.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.758 -0.757 2.959 1.00 0.00 H new ATOM 479 N SER A 34 6.512 1.227 -1.880 1.00 0.00 N ATOM 480 CA SER A 34 6.382 2.011 -3.101 1.00 0.00 C ATOM 481 C SER A 34 5.406 3.177 -2.926 1.00 0.00 C ATOM 482 O SER A 34 5.682 4.270 -3.413 1.00 0.00 O ATOM 483 CB SER A 34 5.953 1.116 -4.269 1.00 0.00 C ATOM 484 OG SER A 34 6.885 0.074 -4.460 1.00 0.00 O ATOM 0 H SER A 34 6.229 0.253 -1.991 1.00 0.00 H new ATOM 0 HA SER A 34 7.360 2.436 -3.326 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.966 0.698 -4.071 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.871 1.710 -5.179 1.00 0.00 H new ATOM 0 HG SER A 34 6.821 -0.562 -3.717 1.00 0.00 H new ATOM 490 N ILE A 35 4.274 2.957 -2.243 1.00 0.00 N ATOM 491 CA ILE A 35 3.274 3.997 -2.022 1.00 0.00 C ATOM 492 C ILE A 35 3.866 5.133 -1.183 1.00 0.00 C ATOM 493 O ILE A 35 3.772 6.291 -1.582 1.00 0.00 O ATOM 494 CB ILE A 35 1.999 3.416 -1.385 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.297 2.443 -2.348 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.016 4.545 -1.024 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.419 1.445 -1.587 1.00 0.00 C ATOM 0 H ILE A 35 4.032 2.055 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 35 2.984 4.412 -2.987 1.00 0.00 H new ATOM 0 HB ILE A 35 2.297 2.881 -0.483 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.685 3.005 -3.054 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.043 1.903 -2.931 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.120 4.117 -0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.488 5.226 -0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.744 5.093 -1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.063 0.771 -2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.037 0.867 -0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.342 1.985 -1.024 1.00 0.00 H new ATOM 509 N ARG A 36 4.468 4.822 -0.028 1.00 0.00 N ATOM 510 CA ARG A 36 5.023 5.851 0.847 1.00 0.00 C ATOM 511 C ARG A 36 6.235 6.544 0.233 1.00 0.00 C ATOM 512 O ARG A 36 6.429 7.735 0.453 1.00 0.00 O ATOM 513 CB ARG A 36 5.325 5.299 2.237 1.00 0.00 C ATOM 514 CG ARG A 36 6.421 4.235 2.294 1.00 0.00 C ATOM 515 CD ARG A 36 6.603 3.738 3.731 1.00 0.00 C ATOM 516 NE ARG A 36 5.404 3.042 4.225 1.00 0.00 N ATOM 517 CZ ARG A 36 4.411 3.575 4.961 1.00 0.00 C ATOM 518 NH1 ARG A 36 4.431 4.861 5.341 1.00 0.00 N ATOM 519 NH2 ARG A 36 3.373 2.808 5.319 1.00 0.00 N ATOM 0 H ARG A 36 4.581 3.869 0.317 1.00 0.00 H new ATOM 0 HA ARG A 36 4.256 6.617 0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.612 6.128 2.884 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.409 4.876 2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.161 3.400 1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.359 4.649 1.923 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.459 3.065 3.777 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.827 4.583 4.382 1.00 0.00 H new ATOM 0 HE ARG A 36 5.317 2.054 3.985 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.212 5.460 5.072 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.666 5.240 5.899 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.340 1.829 5.034 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.616 3.203 5.877 1.00 0.00 H new ATOM 533 N ASP A 37 7.037 5.808 -0.540 1.00 0.00 N ATOM 534 CA ASP A 37 8.130 6.368 -1.322 1.00 0.00 C ATOM 535 C ASP A 37 7.598 7.396 -2.330 1.00 0.00 C ATOM 536 O ASP A 37 8.090 8.521 -2.380 1.00 0.00 O ATOM 537 CB ASP A 37 8.896 5.239 -2.022 1.00 0.00 C ATOM 538 CG ASP A 37 10.034 5.779 -2.882 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.087 6.106 -2.293 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.830 5.857 -4.113 1.00 0.00 O ATOM 0 H ASP A 37 6.941 4.797 -0.638 1.00 0.00 H new ATOM 0 HA ASP A 37 8.820 6.888 -0.657 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.298 4.554 -1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.210 4.665 -2.645 1.00 0.00 H new ATOM 545 N ASP A 38 6.591 7.003 -3.120 1.00 0.00 N ATOM 546 CA ASP A 38 5.931 7.843 -4.113 1.00 0.00 C ATOM 547 C ASP A 38 5.361 9.111 -3.471 1.00 0.00 C ATOM 548 O ASP A 38 5.615 10.216 -3.946 1.00 0.00 O ATOM 549 CB ASP A 38 4.833 7.024 -4.809 1.00 0.00 C ATOM 550 CG ASP A 38 3.941 7.875 -5.710 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.484 8.422 -6.694 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.732 7.961 -5.400 1.00 0.00 O ATOM 0 H ASP A 38 6.205 6.060 -3.080 1.00 0.00 H new ATOM 0 HA ASP A 38 6.660 8.166 -4.856 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.296 6.236 -5.403 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.218 6.534 -4.054 1.00 0.00 H new ATOM 557 N CYS A 39 4.589 8.942 -2.394 1.00 0.00 N ATOM 558 CA CYS A 39 3.934 10.025 -1.674 1.00 0.00 C ATOM 559 C CYS A 39 4.947 10.955 -1.004 1.00 0.00 C ATOM 560 O CYS A 39 4.807 12.174 -1.069 1.00 0.00 O ATOM 561 CB CYS A 39 2.964 9.432 -0.648 1.00 0.00 C ATOM 562 SG CYS A 39 1.480 8.724 -1.399 1.00 0.00 S ATOM 0 H CYS A 39 4.401 8.023 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 39 3.378 10.633 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.478 8.660 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.671 10.210 0.057 1.00 0.00 H new HETATM 567 N NH2 A 40 5.964 10.391 -0.354 1.00 0.00 N TER 570 NH2 A 40