USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 502 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 HIS : no HD1:sc= -0.0972 X(o=-0.097,f=-0.4) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.688 (180deg=-0.238) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -100:sc= -0.0224 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -139:sc= -0.0616 (180deg=-0.864) USER MOD Single : A 32 ASN : amide:sc= -0.404 K(o=-0.4,f=-3.6!) USER MOD Single : A 39 MET CE :methyl -120:sc= -0.637 (180deg=-1.72) USER MOD Single : A 43 ASN : amide:sc= 1.3 K(o=1.3,f=-6.7!) USER MOD Single : A 46 THR OG1 : rot -38:sc= 0.336 USER MOD Single : A 49 GLN : amide:sc= 0.674 K(o=0.67,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.564 -8.400 -11.048 1.00 0.00 N ATOM 2 CA GLY A 1 -3.844 -7.739 -9.770 1.00 0.00 C ATOM 3 C GLY A 1 -5.253 -7.180 -9.714 1.00 0.00 C ATOM 4 O GLY A 1 -6.172 -7.933 -9.411 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.194 -9.355 -10.871 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.440 -8.466 -11.604 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.859 -7.848 -11.577 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.704 -8.450 -8.956 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.128 -6.932 -9.615 1.00 0.00 H new ATOM 8 N ARG A 2 -5.447 -5.871 -9.960 1.00 0.00 N ATOM 9 CA ARG A 2 -6.715 -5.099 -9.908 1.00 0.00 C ATOM 10 C ARG A 2 -7.518 -5.121 -8.597 1.00 0.00 C ATOM 11 O ARG A 2 -8.359 -4.235 -8.400 1.00 0.00 O ATOM 12 CB ARG A 2 -7.617 -5.492 -11.097 1.00 0.00 C ATOM 13 CG ARG A 2 -7.301 -4.648 -12.337 1.00 0.00 C ATOM 14 CD ARG A 2 -7.779 -5.336 -13.623 1.00 0.00 C ATOM 15 NE ARG A 2 -7.626 -4.487 -14.819 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.491 -4.091 -15.404 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.310 -4.319 -14.842 1.00 0.00 N ATOM 18 NH2 ARG A 2 -6.543 -3.446 -16.561 1.00 0.00 N ATOM 0 H ARG A 2 -4.663 -5.273 -10.221 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.382 -4.063 -9.970 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.478 -6.548 -11.328 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.663 -5.361 -10.822 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.779 -3.673 -12.246 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.227 -4.473 -12.395 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.218 -6.260 -13.765 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.827 -5.614 -13.512 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.491 -4.163 -15.252 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.257 -4.805 -13.947 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.456 -4.008 -15.305 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.444 -3.255 -16.998 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.682 -3.141 -17.014 1.00 0.00 H new ATOM 32 N ARG A 3 -7.279 -6.078 -7.708 1.00 0.00 N ATOM 33 CA ARG A 3 -7.910 -6.271 -6.426 1.00 0.00 C ATOM 34 C ARG A 3 -7.427 -5.212 -5.446 1.00 0.00 C ATOM 35 O ARG A 3 -6.657 -4.321 -5.787 1.00 0.00 O ATOM 36 CB ARG A 3 -7.648 -7.736 -6.010 1.00 0.00 C ATOM 37 CG ARG A 3 -6.190 -8.167 -5.764 1.00 0.00 C ATOM 38 CD ARG A 3 -5.687 -7.908 -4.339 1.00 0.00 C ATOM 39 NE ARG A 3 -6.525 -8.558 -3.306 1.00 0.00 N ATOM 40 CZ ARG A 3 -6.585 -9.872 -3.037 1.00 0.00 C ATOM 41 NH1 ARG A 3 -5.773 -10.722 -3.655 1.00 0.00 N ATOM 42 NH2 ARG A 3 -7.453 -10.333 -2.143 1.00 0.00 N ATOM 0 H ARG A 3 -6.577 -6.795 -7.890 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.991 -6.133 -6.454 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.212 -7.930 -5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.061 -8.382 -6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.096 -9.231 -5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.544 -7.640 -6.466 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.663 -8.270 -4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.663 -6.834 -4.157 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.116 -7.947 -2.742 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.099 -10.378 -4.339 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.824 -11.719 -3.446 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.077 -9.688 -1.658 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.495 -11.332 -1.941 1.00 0.00 H new ATOM 56 N ARG A 4 -7.898 -5.284 -4.212 1.00 0.00 N ATOM 57 CA ARG A 4 -7.559 -4.329 -3.151 1.00 0.00 C ATOM 58 C ARG A 4 -6.889 -5.053 -1.990 1.00 0.00 C ATOM 59 O ARG A 4 -7.215 -6.217 -1.749 1.00 0.00 O ATOM 60 CB ARG A 4 -8.815 -3.551 -2.724 1.00 0.00 C ATOM 61 CG ARG A 4 -9.619 -3.016 -3.911 1.00 0.00 C ATOM 62 CD ARG A 4 -10.183 -1.631 -3.631 1.00 0.00 C ATOM 63 NE ARG A 4 -11.336 -1.611 -2.713 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.615 -1.703 -3.093 1.00 0.00 C ATOM 65 NH1 ARG A 4 -12.934 -2.059 -4.330 1.00 0.00 N ATOM 66 NH2 ARG A 4 -13.578 -1.424 -2.228 1.00 0.00 N ATOM 0 H ARG A 4 -8.538 -6.017 -3.907 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.842 -3.598 -3.524 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.452 -4.201 -2.124 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.520 -2.717 -2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.982 -2.977 -4.794 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.435 -3.702 -4.137 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.392 -1.009 -3.213 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.480 -1.176 -4.576 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.145 -1.520 -1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.199 -2.267 -5.006 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.914 -2.125 -4.605 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.343 -1.140 -1.277 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.555 -1.493 -2.513 1.00 0.00 H new ATOM 80 N VAL A 5 -5.990 -4.382 -1.265 1.00 0.00 N ATOM 81 CA VAL A 5 -5.182 -4.972 -0.189 1.00 0.00 C ATOM 82 C VAL A 5 -5.194 -4.080 1.060 1.00 0.00 C ATOM 83 O VAL A 5 -5.602 -2.917 0.985 1.00 0.00 O ATOM 84 CB VAL A 5 -3.746 -5.285 -0.664 1.00 0.00 C ATOM 85 CG1 VAL A 5 -3.746 -6.477 -1.624 1.00 0.00 C ATOM 86 CG2 VAL A 5 -3.042 -4.090 -1.328 1.00 0.00 C ATOM 0 H VAL A 5 -5.798 -3.391 -1.411 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.636 -5.924 0.087 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.181 -5.526 0.236 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.726 -6.683 -1.948 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.149 -7.353 -1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.363 -6.245 -2.492 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.039 -4.384 -1.636 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.611 -3.772 -2.202 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.977 -3.266 -0.618 1.00 0.00 H new ATOM 96 N ARG A 6 -4.783 -4.613 2.218 1.00 0.00 N ATOM 97 CA ARG A 6 -4.915 -3.956 3.528 1.00 0.00 C ATOM 98 C ARG A 6 -3.622 -4.116 4.306 1.00 0.00 C ATOM 99 O ARG A 6 -3.130 -5.230 4.398 1.00 0.00 O ATOM 100 CB ARG A 6 -6.092 -4.585 4.296 1.00 0.00 C ATOM 101 CG ARG A 6 -6.338 -3.983 5.687 1.00 0.00 C ATOM 102 CD ARG A 6 -7.481 -4.706 6.399 1.00 0.00 C ATOM 103 NE ARG A 6 -8.825 -4.406 5.857 1.00 0.00 N ATOM 104 CZ ARG A 6 -9.914 -5.131 6.136 1.00 0.00 C ATOM 105 NH1 ARG A 6 -9.843 -6.191 6.927 1.00 0.00 N ATOM 106 NH2 ARG A 6 -11.086 -4.811 5.606 1.00 0.00 N ATOM 0 H ARG A 6 -4.341 -5.530 2.273 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.111 -2.892 3.394 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.998 -4.475 3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.909 -5.654 4.404 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.429 -4.054 6.284 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.575 -2.923 5.592 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.309 -5.781 6.338 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.461 -4.440 7.456 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.926 -3.603 5.237 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.948 -6.465 7.333 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.683 -6.733 7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.161 -4.008 4.982 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.913 -5.368 5.823 1.00 0.00 H new ATOM 120 N ALA A 7 -3.076 -3.039 4.861 1.00 0.00 N ATOM 121 CA ALA A 7 -1.905 -3.091 5.719 1.00 0.00 C ATOM 122 C ALA A 7 -2.276 -3.776 7.026 1.00 0.00 C ATOM 123 O ALA A 7 -3.277 -3.415 7.647 1.00 0.00 O ATOM 124 CB ALA A 7 -1.393 -1.679 6.011 1.00 0.00 C ATOM 0 H ALA A 7 -3.441 -2.096 4.724 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.118 -3.651 5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.515 -1.736 6.655 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.125 -1.188 5.075 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.173 -1.105 6.511 1.00 0.00 H new ATOM 130 N ILE A 8 -1.420 -4.678 7.492 1.00 0.00 N ATOM 131 CA ILE A 8 -1.497 -5.262 8.826 1.00 0.00 C ATOM 132 C ILE A 8 -0.298 -4.840 9.680 1.00 0.00 C ATOM 133 O ILE A 8 -0.208 -5.261 10.831 1.00 0.00 O ATOM 134 CB ILE A 8 -1.722 -6.790 8.784 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.518 -7.601 8.263 1.00 0.00 C ATOM 136 CG2 ILE A 8 -3.036 -7.122 8.051 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.460 -7.800 6.750 1.00 0.00 C ATOM 0 H ILE A 8 -0.637 -5.031 6.942 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.382 -4.861 9.319 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.819 -7.116 9.820 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.398 -7.102 8.581 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.529 -8.581 8.740 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.178 -8.202 8.031 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.872 -6.656 8.573 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.989 -6.743 7.030 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.425 -8.382 6.493 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.352 -8.331 6.418 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.411 -6.829 6.257 1.00 0.00 H new ATOM 149 N LEU A 9 0.601 -3.993 9.172 1.00 0.00 N ATOM 150 CA LEU A 9 1.702 -3.395 9.924 1.00 0.00 C ATOM 151 C LEU A 9 1.867 -1.943 9.472 1.00 0.00 C ATOM 152 O LEU A 9 1.487 -1.612 8.350 1.00 0.00 O ATOM 153 CB LEU A 9 2.999 -4.189 9.669 1.00 0.00 C ATOM 154 CG LEU A 9 3.152 -5.463 10.522 1.00 0.00 C ATOM 155 CD1 LEU A 9 4.318 -6.310 10.008 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.408 -5.131 11.997 1.00 0.00 C ATOM 0 H LEU A 9 0.580 -3.697 8.196 1.00 0.00 H new ATOM 0 HA LEU A 9 1.488 -3.422 10.992 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.038 -4.467 8.616 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.851 -3.537 9.858 1.00 0.00 H new ATOM 0 HG LEU A 9 2.216 -6.016 10.440 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.414 -7.207 10.620 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.132 -6.596 8.973 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.240 -5.732 10.064 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.510 -6.055 12.566 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.325 -4.548 12.085 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.571 -4.554 12.391 1.00 0.00 H new ATOM 168 N PRO A 10 2.396 -1.061 10.333 1.00 0.00 N ATOM 169 CA PRO A 10 2.688 0.322 9.988 1.00 0.00 C ATOM 170 C PRO A 10 4.038 0.423 9.264 1.00 0.00 C ATOM 171 O PRO A 10 4.914 -0.435 9.431 1.00 0.00 O ATOM 172 CB PRO A 10 2.720 1.034 11.341 1.00 0.00 C ATOM 173 CG PRO A 10 3.338 -0.027 12.251 1.00 0.00 C ATOM 174 CD PRO A 10 2.773 -1.332 11.712 1.00 0.00 C ATOM 0 HA PRO A 10 1.957 0.760 9.308 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.321 1.943 11.309 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.723 1.323 11.672 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.427 -0.011 12.203 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.062 0.129 13.294 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.513 -2.130 11.765 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.912 -1.656 12.296 1.00 0.00 H new ATOM 182 N TYR A 11 4.247 1.499 8.503 1.00 0.00 N ATOM 183 CA TYR A 11 5.479 1.713 7.758 1.00 0.00 C ATOM 184 C TYR A 11 5.796 3.198 7.622 1.00 0.00 C ATOM 185 O TYR A 11 5.015 3.961 7.044 1.00 0.00 O ATOM 186 CB TYR A 11 5.372 1.060 6.381 1.00 0.00 C ATOM 187 CG TYR A 11 6.691 1.091 5.646 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.659 0.094 5.874 1.00 0.00 C ATOM 189 CD2 TYR A 11 6.983 2.166 4.791 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.895 0.132 5.205 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.218 2.213 4.134 1.00 0.00 C ATOM 192 CZ TYR A 11 9.174 1.200 4.325 1.00 0.00 C ATOM 193 OH TYR A 11 10.369 1.307 3.695 1.00 0.00 O ATOM 0 H TYR A 11 3.562 2.246 8.389 1.00 0.00 H new ATOM 0 HA TYR A 11 6.297 1.252 8.311 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.041 0.027 6.492 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.614 1.576 5.791 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.450 -0.706 6.568 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.258 2.953 4.641 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.624 -0.649 5.363 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.439 3.037 3.472 1.00 0.00 H new ATOM 0 HH TYR A 11 10.370 2.108 3.130 1.00 0.00 H new ATOM 203 N THR A 12 6.957 3.607 8.133 1.00 0.00 N ATOM 204 CA THR A 12 7.531 4.915 7.873 1.00 0.00 C ATOM 205 C THR A 12 8.174 4.917 6.486 1.00 0.00 C ATOM 206 O THR A 12 9.183 4.245 6.280 1.00 0.00 O ATOM 207 CB THR A 12 8.568 5.250 8.956 1.00 0.00 C ATOM 208 OG1 THR A 12 8.030 5.141 10.262 1.00 0.00 O ATOM 209 CG2 THR A 12 9.046 6.685 8.762 1.00 0.00 C ATOM 0 H THR A 12 7.529 3.027 8.747 1.00 0.00 H new ATOM 0 HA THR A 12 6.750 5.675 7.899 1.00 0.00 H new ATOM 0 HB THR A 12 9.386 4.537 8.857 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.722 5.361 10.920 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.782 6.930 9.527 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.500 6.787 7.776 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.198 7.365 8.844 1.00 0.00 H new ATOM 217 N LYS A 13 7.617 5.690 5.545 1.00 0.00 N ATOM 218 CA LYS A 13 8.301 5.953 4.283 1.00 0.00 C ATOM 219 C LYS A 13 9.573 6.760 4.503 1.00 0.00 C ATOM 220 O LYS A 13 9.641 7.568 5.436 1.00 0.00 O ATOM 221 CB LYS A 13 7.390 6.661 3.271 1.00 0.00 C ATOM 222 CG LYS A 13 6.979 8.100 3.640 1.00 0.00 C ATOM 223 CD LYS A 13 6.643 8.956 2.409 1.00 0.00 C ATOM 224 CE LYS A 13 7.162 10.384 2.596 1.00 0.00 C ATOM 225 NZ LYS A 13 6.483 11.112 3.687 1.00 0.00 N ATOM 0 H LYS A 13 6.705 6.137 5.636 1.00 0.00 H new ATOM 0 HA LYS A 13 8.572 4.984 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.896 6.683 2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.486 6.065 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.114 8.068 4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.788 8.573 4.196 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.088 8.514 1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.564 8.972 2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.232 10.351 2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.033 10.935 1.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.878 12.071 3.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.465 11.172 3.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.627 10.606 4.584 1.00 0.00 H new ATOM 239 N VAL A 14 10.509 6.667 3.569 1.00 0.00 N ATOM 240 CA VAL A 14 11.558 7.664 3.416 1.00 0.00 C ATOM 241 C VAL A 14 10.915 8.927 2.803 1.00 0.00 C ATOM 242 O VAL A 14 9.951 8.819 2.038 1.00 0.00 O ATOM 243 CB VAL A 14 12.690 7.066 2.550 1.00 0.00 C ATOM 244 CG1 VAL A 14 13.967 7.903 2.627 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.080 5.643 2.996 1.00 0.00 C ATOM 0 H VAL A 14 10.562 5.901 2.898 1.00 0.00 H new ATOM 0 HA VAL A 14 12.010 7.947 4.367 1.00 0.00 H new ATOM 0 HB VAL A 14 12.289 7.053 1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.738 7.449 2.005 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.762 8.913 2.272 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.313 7.945 3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.879 5.267 2.357 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.424 5.667 4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.213 4.987 2.917 1.00 0.00 H new ATOM 255 N PRO A 15 11.380 10.139 3.156 1.00 0.00 N ATOM 256 CA PRO A 15 11.077 11.372 2.434 1.00 0.00 C ATOM 257 C PRO A 15 11.753 11.395 1.057 1.00 0.00 C ATOM 258 O PRO A 15 12.619 10.571 0.778 1.00 0.00 O ATOM 259 CB PRO A 15 11.619 12.496 3.322 1.00 0.00 C ATOM 260 CG PRO A 15 12.738 11.829 4.113 1.00 0.00 C ATOM 261 CD PRO A 15 12.260 10.404 4.276 1.00 0.00 C ATOM 0 HA PRO A 15 10.008 11.474 2.246 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.992 13.330 2.728 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.846 12.893 3.980 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.688 11.874 3.580 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.890 12.313 5.078 1.00 0.00 H new ATOM 0 HD2 PRO A 15 13.101 9.710 4.282 1.00 0.00 H new ATOM 0 HD3 PRO A 15 11.734 10.276 5.222 1.00 0.00 H new ATOM 269 N ASP A 16 11.427 12.398 0.229 1.00 0.00 N ATOM 270 CA ASP A 16 12.078 12.688 -1.060 1.00 0.00 C ATOM 271 C ASP A 16 11.890 11.574 -2.110 1.00 0.00 C ATOM 272 O ASP A 16 12.403 11.653 -3.227 1.00 0.00 O ATOM 273 CB ASP A 16 13.545 13.100 -0.808 1.00 0.00 C ATOM 274 CG ASP A 16 14.401 13.189 -2.072 1.00 0.00 C ATOM 275 OD1 ASP A 16 14.115 14.050 -2.936 1.00 0.00 O ATOM 276 OD2 ASP A 16 15.335 12.359 -2.187 1.00 0.00 O ATOM 0 H ASP A 16 10.676 13.054 0.445 1.00 0.00 H new ATOM 0 HA ASP A 16 11.576 13.536 -1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 16 13.557 14.068 -0.307 1.00 0.00 H new ATOM 0 HB3 ASP A 16 13.999 12.382 -0.126 1.00 0.00 H new ATOM 281 N THR A 17 11.093 10.552 -1.822 1.00 0.00 N ATOM 282 CA THR A 17 10.900 9.409 -2.704 1.00 0.00 C ATOM 283 C THR A 17 9.429 9.301 -3.114 1.00 0.00 C ATOM 284 O THR A 17 8.581 10.072 -2.655 1.00 0.00 O ATOM 285 CB THR A 17 11.461 8.156 -2.011 1.00 0.00 C ATOM 286 OG1 THR A 17 10.912 8.042 -0.718 1.00 0.00 O ATOM 287 CG2 THR A 17 12.988 8.196 -1.890 1.00 0.00 C ATOM 0 H THR A 17 10.555 10.494 -0.957 1.00 0.00 H new ATOM 0 HA THR A 17 11.449 9.528 -3.638 1.00 0.00 H new ATOM 0 HB THR A 17 11.188 7.299 -2.627 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.557 8.373 -0.058 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.338 7.290 -1.394 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.430 8.259 -2.884 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.284 9.067 -1.305 1.00 0.00 H new ATOM 295 N ASP A 18 9.111 8.349 -3.985 1.00 0.00 N ATOM 296 CA ASP A 18 7.762 8.102 -4.508 1.00 0.00 C ATOM 297 C ASP A 18 6.940 7.298 -3.488 1.00 0.00 C ATOM 298 O ASP A 18 5.898 6.737 -3.808 1.00 0.00 O ATOM 299 CB ASP A 18 7.811 7.321 -5.833 1.00 0.00 C ATOM 300 CG ASP A 18 8.739 7.859 -6.928 1.00 0.00 C ATOM 301 OD1 ASP A 18 9.386 8.933 -6.788 1.00 0.00 O ATOM 302 OD2 ASP A 18 8.973 7.087 -7.876 1.00 0.00 O ATOM 0 H ASP A 18 9.805 7.704 -4.362 1.00 0.00 H new ATOM 0 HA ASP A 18 7.295 9.070 -4.686 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.109 6.296 -5.611 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.800 7.278 -6.238 1.00 0.00 H new ATOM 307 N GLU A 19 7.445 7.141 -2.268 1.00 0.00 N ATOM 308 CA GLU A 19 6.919 6.260 -1.242 1.00 0.00 C ATOM 309 C GLU A 19 5.702 6.882 -0.572 1.00 0.00 C ATOM 310 O GLU A 19 5.536 8.105 -0.577 1.00 0.00 O ATOM 311 CB GLU A 19 8.018 6.057 -0.202 1.00 0.00 C ATOM 312 CG GLU A 19 9.214 5.319 -0.800 1.00 0.00 C ATOM 313 CD GLU A 19 10.348 5.119 0.203 1.00 0.00 C ATOM 314 OE1 GLU A 19 10.090 4.677 1.343 1.00 0.00 O ATOM 315 OE2 GLU A 19 11.510 5.411 -0.189 1.00 0.00 O ATOM 0 H GLU A 19 8.272 7.651 -1.958 1.00 0.00 H new ATOM 0 HA GLU A 19 6.615 5.312 -1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.340 7.024 0.184 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.624 5.492 0.642 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.887 4.347 -1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.588 5.878 -1.658 1.00 0.00 H new ATOM 322 N ILE A 20 4.892 6.059 0.089 1.00 0.00 N ATOM 323 CA ILE A 20 3.792 6.503 0.934 1.00 0.00 C ATOM 324 C ILE A 20 3.889 5.755 2.263 1.00 0.00 C ATOM 325 O ILE A 20 4.123 4.546 2.267 1.00 0.00 O ATOM 326 CB ILE A 20 2.436 6.335 0.202 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.256 4.963 -0.488 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.294 7.467 -0.831 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.825 4.697 -0.978 1.00 0.00 C ATOM 0 H ILE A 20 4.986 5.044 0.050 1.00 0.00 H new ATOM 0 HA ILE A 20 3.858 7.569 1.150 1.00 0.00 H new ATOM 0 HB ILE A 20 1.654 6.386 0.960 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.938 4.902 -1.336 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.543 4.176 0.209 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.344 7.364 -1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.324 8.430 -0.322 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.113 7.410 -1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.779 3.716 -1.450 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.139 4.725 -0.131 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.540 5.461 -1.701 1.00 0.00 H new ATOM 341 N SER A 21 3.784 6.469 3.392 1.00 0.00 N ATOM 342 CA SER A 21 3.653 5.804 4.685 1.00 0.00 C ATOM 343 C SER A 21 2.229 5.272 4.817 1.00 0.00 C ATOM 344 O SER A 21 1.314 5.735 4.123 1.00 0.00 O ATOM 345 CB SER A 21 4.014 6.726 5.861 1.00 0.00 C ATOM 346 OG SER A 21 3.245 7.911 5.924 1.00 0.00 O ATOM 0 H SER A 21 3.787 7.488 3.432 1.00 0.00 H new ATOM 0 HA SER A 21 4.364 4.979 4.725 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.888 6.174 6.793 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.068 6.993 5.788 1.00 0.00 H new ATOM 0 HG SER A 21 3.529 8.445 6.696 1.00 0.00 H new ATOM 352 N PHE A 22 2.026 4.340 5.742 1.00 0.00 N ATOM 353 CA PHE A 22 0.720 3.804 6.079 1.00 0.00 C ATOM 354 C PHE A 22 0.766 3.219 7.482 1.00 0.00 C ATOM 355 O PHE A 22 1.842 3.004 8.048 1.00 0.00 O ATOM 356 CB PHE A 22 0.308 2.746 5.050 1.00 0.00 C ATOM 357 CG PHE A 22 1.321 1.647 4.791 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.360 0.499 5.607 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.179 1.743 3.680 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.227 -0.561 5.289 1.00 0.00 C ATOM 361 CE2 PHE A 22 3.047 0.685 3.372 1.00 0.00 C ATOM 362 CZ PHE A 22 3.062 -0.473 4.163 1.00 0.00 C ATOM 0 H PHE A 22 2.784 3.930 6.288 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.025 4.599 6.058 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.622 2.286 5.383 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.095 3.248 4.106 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.724 0.433 6.477 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.169 2.631 3.065 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.251 -1.444 5.911 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.707 0.763 2.521 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.714 -1.295 3.907 1.00 0.00 H new ATOM 372 N LEU A 23 -0.410 2.947 8.041 1.00 0.00 N ATOM 373 CA LEU A 23 -0.562 2.423 9.393 1.00 0.00 C ATOM 374 C LEU A 23 -1.117 1.005 9.320 1.00 0.00 C ATOM 375 O LEU A 23 -1.708 0.613 8.313 1.00 0.00 O ATOM 376 CB LEU A 23 -1.504 3.331 10.194 1.00 0.00 C ATOM 377 CG LEU A 23 -0.968 4.770 10.358 1.00 0.00 C ATOM 378 CD1 LEU A 23 -2.042 5.788 9.969 1.00 0.00 C ATOM 379 CD2 LEU A 23 -0.488 5.028 11.792 1.00 0.00 C ATOM 0 H LEU A 23 -1.298 3.087 7.559 1.00 0.00 H new ATOM 0 HA LEU A 23 0.405 2.400 9.895 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.474 3.366 9.698 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.666 2.896 11.180 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.113 4.884 9.691 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.648 6.797 10.090 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.330 5.634 8.929 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.914 5.660 10.610 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.117 6.050 11.873 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.318 4.887 12.484 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.313 4.331 12.039 1.00 0.00 H new ATOM 391 N LYS A 24 -0.992 0.236 10.406 1.00 0.00 N ATOM 392 CA LYS A 24 -1.736 -1.011 10.539 1.00 0.00 C ATOM 393 C LYS A 24 -3.220 -0.677 10.409 1.00 0.00 C ATOM 394 O LYS A 24 -3.719 0.191 11.132 1.00 0.00 O ATOM 395 CB LYS A 24 -1.395 -1.682 11.877 1.00 0.00 C ATOM 396 CG LYS A 24 -2.187 -2.976 12.139 1.00 0.00 C ATOM 397 CD LYS A 24 -1.526 -3.816 13.246 1.00 0.00 C ATOM 398 CE LYS A 24 -2.035 -5.265 13.269 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.264 -5.436 14.066 1.00 0.00 N ATOM 0 H LYS A 24 -0.387 0.456 11.197 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.467 -1.725 9.760 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.329 -1.908 11.899 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.588 -0.978 12.686 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.209 -2.729 12.427 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.247 -3.561 11.221 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.446 -3.816 13.101 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.718 -3.352 14.213 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.224 -5.593 12.247 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.255 -5.911 13.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.557 -6.434 14.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.082 -5.151 15.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.021 -4.844 13.668 1.00 0.00 H new ATOM 413 N GLY A 25 -3.892 -1.353 9.484 1.00 0.00 N ATOM 414 CA GLY A 25 -5.306 -1.223 9.209 1.00 0.00 C ATOM 415 C GLY A 25 -5.609 -0.350 7.996 1.00 0.00 C ATOM 416 O GLY A 25 -6.779 -0.310 7.613 1.00 0.00 O ATOM 0 H GLY A 25 -3.438 -2.038 8.880 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.730 -2.214 9.049 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.802 -0.802 10.084 1.00 0.00 H new ATOM 420 N ASP A 26 -4.630 0.322 7.375 1.00 0.00 N ATOM 421 CA ASP A 26 -4.868 1.107 6.156 1.00 0.00 C ATOM 422 C ASP A 26 -5.256 0.185 5.003 1.00 0.00 C ATOM 423 O ASP A 26 -4.988 -1.016 5.039 1.00 0.00 O ATOM 424 CB ASP A 26 -3.633 1.954 5.771 1.00 0.00 C ATOM 425 CG ASP A 26 -3.651 3.390 6.304 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.737 3.866 6.733 1.00 0.00 O ATOM 427 OD2 ASP A 26 -2.599 4.057 6.227 1.00 0.00 O ATOM 0 H ASP A 26 -3.663 0.337 7.698 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.690 1.794 6.359 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.737 1.455 6.141 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.555 1.985 4.684 1.00 0.00 H new ATOM 432 N MET A 27 -5.885 0.730 3.962 1.00 0.00 N ATOM 433 CA MET A 27 -6.285 -0.027 2.789 1.00 0.00 C ATOM 434 C MET A 27 -5.942 0.708 1.508 1.00 0.00 C ATOM 435 O MET A 27 -5.870 1.937 1.464 1.00 0.00 O ATOM 436 CB MET A 27 -7.781 -0.384 2.837 1.00 0.00 C ATOM 437 CG MET A 27 -7.972 -1.851 3.226 1.00 0.00 C ATOM 438 SD MET A 27 -9.364 -2.724 2.462 1.00 0.00 S ATOM 439 CE MET A 27 -8.770 -2.839 0.754 1.00 0.00 C ATOM 0 H MET A 27 -6.131 1.719 3.914 1.00 0.00 H new ATOM 0 HA MET A 27 -5.719 -0.958 2.796 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.291 0.258 3.556 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.236 -0.198 1.864 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.057 -2.390 2.980 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.091 -1.903 4.308 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.594 -2.642 0.068 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.981 -2.105 0.593 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.377 -3.839 0.572 1.00 0.00 H new ATOM 449 N PHE A 28 -5.752 -0.086 0.455 1.00 0.00 N ATOM 450 CA PHE A 28 -5.185 0.371 -0.797 1.00 0.00 C ATOM 451 C PHE A 28 -5.788 -0.362 -1.992 1.00 0.00 C ATOM 452 O PHE A 28 -6.404 -1.425 -1.851 1.00 0.00 O ATOM 453 CB PHE A 28 -3.665 0.155 -0.811 1.00 0.00 C ATOM 454 CG PHE A 28 -2.907 0.301 0.488 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.778 -0.809 1.339 1.00 0.00 C ATOM 456 CD2 PHE A 28 -2.251 1.506 0.798 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.994 -0.714 2.493 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.482 1.608 1.968 1.00 0.00 C ATOM 459 CZ PHE A 28 -1.352 0.492 2.811 1.00 0.00 C ATOM 0 H PHE A 28 -5.993 -1.077 0.455 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.416 1.433 -0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.476 -0.847 -1.195 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -3.236 0.857 -1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.283 -1.734 1.103 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.339 2.354 0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.883 -1.571 3.141 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.994 2.538 2.218 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.755 0.563 3.708 1.00 0.00 H new ATOM 469 N ILE A 29 -5.556 0.188 -3.182 1.00 0.00 N ATOM 470 CA ILE A 29 -6.176 -0.213 -4.445 1.00 0.00 C ATOM 471 C ILE A 29 -5.053 -0.583 -5.427 1.00 0.00 C ATOM 472 O ILE A 29 -4.109 0.194 -5.561 1.00 0.00 O ATOM 473 CB ILE A 29 -7.108 0.933 -4.928 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.354 2.088 -5.620 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.927 1.495 -3.746 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.233 3.277 -6.002 1.00 0.00 C ATOM 0 H ILE A 29 -4.901 0.961 -3.298 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.810 -1.094 -4.346 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.769 0.489 -5.672 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.561 2.436 -4.958 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.873 1.704 -6.519 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.575 2.297 -4.101 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.536 0.700 -3.315 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.249 1.885 -2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.622 4.042 -6.482 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.011 2.948 -6.691 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.694 3.691 -5.106 1.00 0.00 H new ATOM 488 N VAL A 30 -5.071 -1.752 -6.077 1.00 0.00 N ATOM 489 CA VAL A 30 -3.995 -2.110 -7.005 1.00 0.00 C ATOM 490 C VAL A 30 -4.060 -1.177 -8.210 1.00 0.00 C ATOM 491 O VAL A 30 -5.131 -0.985 -8.802 1.00 0.00 O ATOM 492 CB VAL A 30 -4.076 -3.594 -7.412 1.00 0.00 C ATOM 493 CG1 VAL A 30 -3.098 -3.974 -8.542 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.756 -4.481 -6.206 1.00 0.00 C ATOM 0 H VAL A 30 -5.805 -2.454 -5.980 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.029 -1.985 -6.515 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.092 -3.750 -7.774 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.208 -5.032 -8.778 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.318 -3.379 -9.429 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.075 -3.779 -8.219 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.815 -5.529 -6.499 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.750 -4.260 -5.849 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.475 -4.286 -5.410 1.00 0.00 H new ATOM 504 N HIS A 31 -2.910 -0.609 -8.577 1.00 0.00 N ATOM 505 CA HIS A 31 -2.795 0.287 -9.713 1.00 0.00 C ATOM 506 C HIS A 31 -1.626 -0.022 -10.637 1.00 0.00 C ATOM 507 O HIS A 31 -1.744 0.228 -11.838 1.00 0.00 O ATOM 508 CB HIS A 31 -2.730 1.722 -9.197 1.00 0.00 C ATOM 509 CG HIS A 31 -4.028 2.448 -9.392 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.824 2.453 -10.523 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.589 3.282 -8.474 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.854 3.282 -10.284 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.730 3.828 -9.065 1.00 0.00 N ATOM 0 H HIS A 31 -2.029 -0.763 -8.086 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.679 0.142 -10.334 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.474 1.715 -8.138 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.934 2.258 -9.714 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.222 3.483 -7.478 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.663 3.480 -10.972 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.355 4.517 -8.646 1.00 0.00 H new ATOM 521 N ASN A 32 -0.525 -0.572 -10.129 1.00 0.00 N ATOM 522 CA ASN A 32 0.534 -1.161 -10.944 1.00 0.00 C ATOM 523 C ASN A 32 1.185 -2.299 -10.174 1.00 0.00 C ATOM 524 O ASN A 32 1.007 -2.431 -8.957 1.00 0.00 O ATOM 525 CB ASN A 32 1.587 -0.120 -11.375 1.00 0.00 C ATOM 526 CG ASN A 32 2.509 -0.607 -12.486 1.00 0.00 C ATOM 527 OD1 ASN A 32 2.142 -1.468 -13.284 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.722 -0.092 -12.535 1.00 0.00 N ATOM 0 H ASN A 32 -0.342 -0.621 -9.127 1.00 0.00 H new ATOM 0 HA ASN A 32 0.084 -1.546 -11.859 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.077 0.784 -11.708 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.189 0.155 -10.509 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.381 -0.407 -13.247 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.001 0.621 -11.861 1.00 0.00 H new ATOM 535 N GLU A 33 1.948 -3.093 -10.906 1.00 0.00 N ATOM 536 CA GLU A 33 2.560 -4.348 -10.518 1.00 0.00 C ATOM 537 C GLU A 33 4.001 -4.256 -11.012 1.00 0.00 C ATOM 538 O GLU A 33 4.242 -3.935 -12.186 1.00 0.00 O ATOM 539 CB GLU A 33 1.793 -5.497 -11.187 1.00 0.00 C ATOM 540 CG GLU A 33 0.425 -5.743 -10.536 1.00 0.00 C ATOM 541 CD GLU A 33 -0.584 -6.416 -11.478 1.00 0.00 C ATOM 542 OE1 GLU A 33 -0.187 -7.103 -12.447 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.810 -6.238 -11.280 1.00 0.00 O ATOM 0 H GLU A 33 2.173 -2.853 -11.871 1.00 0.00 H new ATOM 0 HA GLU A 33 2.537 -4.534 -9.444 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.654 -5.271 -12.244 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.388 -6.409 -11.132 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.558 -6.367 -9.652 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.016 -4.792 -10.196 1.00 0.00 H new ATOM 550 N LEU A 34 4.941 -4.438 -10.089 1.00 0.00 N ATOM 551 CA LEU A 34 6.375 -4.223 -10.298 1.00 0.00 C ATOM 552 C LEU A 34 7.165 -5.506 -10.001 1.00 0.00 C ATOM 553 O LEU A 34 6.584 -6.551 -9.691 1.00 0.00 O ATOM 554 CB LEU A 34 6.847 -3.028 -9.445 1.00 0.00 C ATOM 555 CG LEU A 34 6.171 -1.688 -9.804 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.094 -0.755 -8.598 1.00 0.00 C ATOM 557 CD2 LEU A 34 6.940 -0.982 -10.918 1.00 0.00 C ATOM 0 H LEU A 34 4.721 -4.749 -9.143 1.00 0.00 H new ATOM 0 HA LEU A 34 6.561 -3.979 -11.344 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.657 -3.248 -8.395 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.926 -2.919 -9.557 1.00 0.00 H new ATOM 0 HG LEU A 34 5.159 -1.921 -10.136 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.612 0.178 -8.890 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.515 -1.231 -7.807 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.100 -0.545 -8.235 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.449 -0.039 -11.158 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.960 -0.786 -10.588 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.961 -1.616 -11.804 1.00 0.00 H new ATOM 569 N GLU A 35 8.494 -5.445 -10.117 1.00 0.00 N ATOM 570 CA GLU A 35 9.411 -6.574 -9.973 1.00 0.00 C ATOM 571 C GLU A 35 10.537 -6.141 -9.055 1.00 0.00 C ATOM 572 O GLU A 35 11.602 -5.732 -9.523 1.00 0.00 O ATOM 573 CB GLU A 35 9.970 -6.994 -11.332 1.00 0.00 C ATOM 574 CG GLU A 35 8.933 -7.780 -12.127 1.00 0.00 C ATOM 575 CD GLU A 35 9.376 -8.004 -13.565 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.396 -8.705 -13.796 1.00 0.00 O ATOM 577 OE2 GLU A 35 8.671 -7.539 -14.481 1.00 0.00 O ATOM 0 H GLU A 35 8.978 -4.571 -10.322 1.00 0.00 H new ATOM 0 HA GLU A 35 8.884 -7.432 -9.555 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.272 -6.110 -11.894 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.863 -7.602 -11.190 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.759 -8.743 -11.646 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.984 -7.243 -12.118 1.00 0.00 H new ATOM 584 N ASP A 36 10.261 -6.158 -7.754 1.00 0.00 N ATOM 585 CA ASP A 36 11.244 -5.840 -6.714 1.00 0.00 C ATOM 586 C ASP A 36 10.757 -6.209 -5.303 1.00 0.00 C ATOM 587 O ASP A 36 11.484 -6.000 -4.337 1.00 0.00 O ATOM 588 CB ASP A 36 11.618 -4.347 -6.771 1.00 0.00 C ATOM 589 CG ASP A 36 12.945 -4.074 -6.054 1.00 0.00 C ATOM 590 OD1 ASP A 36 14.000 -4.546 -6.536 1.00 0.00 O ATOM 591 OD2 ASP A 36 12.961 -3.325 -5.048 1.00 0.00 O ATOM 0 H ASP A 36 9.340 -6.395 -7.385 1.00 0.00 H new ATOM 0 HA ASP A 36 12.126 -6.447 -6.917 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.693 -4.029 -7.811 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.826 -3.754 -6.312 1.00 0.00 H new ATOM 596 N GLY A 37 9.540 -6.744 -5.153 1.00 0.00 N ATOM 597 CA GLY A 37 8.851 -6.875 -3.869 1.00 0.00 C ATOM 598 C GLY A 37 8.086 -5.600 -3.494 1.00 0.00 C ATOM 599 O GLY A 37 7.888 -5.317 -2.314 1.00 0.00 O ATOM 0 H GLY A 37 8.998 -7.105 -5.938 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.157 -7.714 -3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.578 -7.104 -3.090 1.00 0.00 H new ATOM 603 N TRP A 38 7.685 -4.806 -4.489 1.00 0.00 N ATOM 604 CA TRP A 38 6.961 -3.548 -4.348 1.00 0.00 C ATOM 605 C TRP A 38 5.843 -3.527 -5.386 1.00 0.00 C ATOM 606 O TRP A 38 5.899 -4.267 -6.369 1.00 0.00 O ATOM 607 CB TRP A 38 7.922 -2.372 -4.567 1.00 0.00 C ATOM 608 CG TRP A 38 8.929 -2.162 -3.481 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.137 -2.756 -3.377 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.813 -1.312 -2.305 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.753 -2.351 -2.212 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.954 -1.503 -1.477 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.831 -0.424 -1.841 1.00 0.00 C ATOM 614 CZ2 TRP A 38 10.085 -0.880 -0.225 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.934 0.202 -0.588 1.00 0.00 C ATOM 616 CH2 TRP A 38 9.057 -0.034 0.227 1.00 0.00 C ATOM 0 H TRP A 38 7.868 -5.039 -5.465 1.00 0.00 H new ATOM 0 HA TRP A 38 6.537 -3.458 -3.348 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.452 -2.527 -5.507 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.335 -1.460 -4.678 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.557 -3.443 -4.097 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.688 -2.644 -1.928 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.973 -0.216 -2.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.963 -1.048 0.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.151 0.865 -0.250 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.129 0.434 1.198 1.00 0.00 H new ATOM 627 N MET A 39 4.824 -2.690 -5.184 1.00 0.00 N ATOM 628 CA MET A 39 3.677 -2.550 -6.083 1.00 0.00 C ATOM 629 C MET A 39 3.212 -1.088 -6.013 1.00 0.00 C ATOM 630 O MET A 39 3.484 -0.431 -5.010 1.00 0.00 O ATOM 631 CB MET A 39 2.542 -3.494 -5.638 1.00 0.00 C ATOM 632 CG MET A 39 2.952 -4.954 -5.376 1.00 0.00 C ATOM 633 SD MET A 39 1.704 -5.945 -4.517 1.00 0.00 S ATOM 634 CE MET A 39 1.870 -5.232 -2.851 1.00 0.00 C ATOM 0 H MET A 39 4.772 -2.076 -4.371 1.00 0.00 H new ATOM 0 HA MET A 39 3.952 -2.813 -7.104 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.096 -3.092 -4.728 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.766 -3.486 -6.404 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.182 -5.430 -6.329 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.870 -4.960 -4.788 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.156 -6.014 -2.148 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.635 -4.456 -2.862 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.918 -4.799 -2.544 1.00 0.00 H new ATOM 644 N TRP A 40 2.490 -0.568 -7.018 1.00 0.00 N ATOM 645 CA TRP A 40 1.848 0.759 -6.914 1.00 0.00 C ATOM 646 C TRP A 40 0.393 0.631 -6.470 1.00 0.00 C ATOM 647 O TRP A 40 -0.362 -0.171 -7.042 1.00 0.00 O ATOM 648 CB TRP A 40 1.880 1.537 -8.229 1.00 0.00 C ATOM 649 CG TRP A 40 1.710 3.024 -8.106 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.553 3.717 -7.962 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.766 4.021 -8.109 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.821 5.076 -7.932 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.177 5.316 -8.026 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.171 3.934 -8.157 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.957 6.478 -8.029 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.964 5.095 -8.142 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.356 6.361 -8.091 1.00 0.00 C ATOM 0 H TRP A 40 2.335 -1.040 -7.909 1.00 0.00 H new ATOM 0 HA TRP A 40 2.426 1.308 -6.171 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.830 1.337 -8.726 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.094 1.152 -8.878 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.430 3.276 -7.883 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.110 5.803 -7.851 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.645 2.965 -8.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.490 7.451 -7.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.041 5.014 -8.170 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.968 7.251 -8.100 1.00 0.00 H new ATOM 668 N VAL A 41 -0.025 1.465 -5.521 1.00 0.00 N ATOM 669 CA VAL A 41 -1.385 1.588 -5.023 1.00 0.00 C ATOM 670 C VAL A 41 -1.679 3.065 -4.736 1.00 0.00 C ATOM 671 O VAL A 41 -0.779 3.908 -4.796 1.00 0.00 O ATOM 672 CB VAL A 41 -1.605 0.706 -3.762 1.00 0.00 C ATOM 673 CG1 VAL A 41 -1.206 -0.762 -3.950 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.945 1.263 -2.492 1.00 0.00 C ATOM 0 H VAL A 41 0.616 2.108 -5.055 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.081 1.228 -5.781 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.686 0.742 -3.623 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.390 -1.310 -3.026 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.797 -1.199 -4.755 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.147 -0.822 -4.203 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.143 0.593 -1.655 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.131 1.343 -2.646 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.354 2.249 -2.272 1.00 0.00 H new ATOM 684 N THR A 42 -2.928 3.348 -4.367 1.00 0.00 N ATOM 685 CA THR A 42 -3.332 4.581 -3.706 1.00 0.00 C ATOM 686 C THR A 42 -3.806 4.193 -2.301 1.00 0.00 C ATOM 687 O THR A 42 -4.521 3.191 -2.175 1.00 0.00 O ATOM 688 CB THR A 42 -4.437 5.268 -4.526 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.070 5.371 -5.890 1.00 0.00 O ATOM 690 CG2 THR A 42 -4.710 6.657 -3.972 1.00 0.00 C ATOM 0 H THR A 42 -3.705 2.706 -4.525 1.00 0.00 H new ATOM 0 HA THR A 42 -2.512 5.295 -3.629 1.00 0.00 H new ATOM 0 HB THR A 42 -5.338 4.659 -4.452 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.790 5.810 -6.390 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.494 7.135 -4.559 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.032 6.578 -2.934 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.800 7.255 -4.025 1.00 0.00 H new ATOM 698 N ASN A 43 -3.405 4.932 -1.261 1.00 0.00 N ATOM 699 CA ASN A 43 -3.900 4.760 0.105 1.00 0.00 C ATOM 700 C ASN A 43 -5.226 5.494 0.255 1.00 0.00 C ATOM 701 O ASN A 43 -5.275 6.722 0.140 1.00 0.00 O ATOM 702 CB ASN A 43 -2.898 5.305 1.141 1.00 0.00 C ATOM 703 CG ASN A 43 -3.263 4.902 2.582 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.374 4.456 2.867 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.357 5.071 3.533 1.00 0.00 N ATOM 0 H ASN A 43 -2.716 5.679 -1.349 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.032 3.693 0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.900 4.936 0.906 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.861 6.392 1.069 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.581 4.832 4.499 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.435 5.440 3.300 1.00 0.00 H new ATOM 712 N LEU A 44 -6.280 4.753 0.595 1.00 0.00 N ATOM 713 CA LEU A 44 -7.616 5.291 0.858 1.00 0.00 C ATOM 714 C LEU A 44 -7.656 6.239 2.070 1.00 0.00 C ATOM 715 O LEU A 44 -8.698 6.830 2.353 1.00 0.00 O ATOM 716 CB LEU A 44 -8.604 4.129 1.065 1.00 0.00 C ATOM 717 CG LEU A 44 -8.721 3.150 -0.119 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.725 2.049 0.231 1.00 0.00 C ATOM 719 CD2 LEU A 44 -9.181 3.843 -1.404 1.00 0.00 C ATOM 0 H LEU A 44 -6.229 3.739 0.698 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.902 5.884 -0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.302 3.569 1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.590 4.544 1.272 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.729 2.735 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.810 1.355 -0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.382 1.512 1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.699 2.495 0.432 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.248 3.111 -2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.160 4.295 -1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.464 4.617 -1.677 1.00 0.00 H new ATOM 731 N ARG A 45 -6.550 6.389 2.808 1.00 0.00 N ATOM 732 CA ARG A 45 -6.434 7.367 3.874 1.00 0.00 C ATOM 733 C ARG A 45 -6.537 8.786 3.331 1.00 0.00 C ATOM 734 O ARG A 45 -7.091 9.624 4.035 1.00 0.00 O ATOM 735 CB ARG A 45 -5.128 7.147 4.656 1.00 0.00 C ATOM 736 CG ARG A 45 -5.054 8.063 5.891 1.00 0.00 C ATOM 737 CD ARG A 45 -4.047 7.586 6.941 1.00 0.00 C ATOM 738 NE ARG A 45 -2.654 7.649 6.463 1.00 0.00 N ATOM 739 CZ ARG A 45 -1.611 8.113 7.161 1.00 0.00 C ATOM 740 NH1 ARG A 45 -1.777 8.947 8.182 1.00 0.00 N ATOM 741 NH2 ARG A 45 -0.394 7.723 6.817 1.00 0.00 N ATOM 0 H ARG A 45 -5.709 5.827 2.674 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.266 7.231 4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.060 6.105 4.969 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.275 7.341 4.005 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.786 9.070 5.572 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.042 8.126 6.348 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.147 8.197 7.838 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.283 6.561 7.226 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.469 7.310 5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.715 9.247 8.448 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.967 9.287 8.699 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.266 7.082 6.034 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.416 8.064 7.335 1.00 0.00 H new ATOM 755 N THR A 46 -5.985 9.092 2.154 1.00 0.00 N ATOM 756 CA THR A 46 -5.917 10.482 1.701 1.00 0.00 C ATOM 757 C THR A 46 -5.619 10.631 0.189 1.00 0.00 C ATOM 758 O THR A 46 -5.305 11.726 -0.267 1.00 0.00 O ATOM 759 CB THR A 46 -4.994 11.292 2.650 1.00 0.00 C ATOM 760 OG1 THR A 46 -5.113 12.677 2.437 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.536 10.874 2.573 1.00 0.00 C ATOM 0 H THR A 46 -5.586 8.410 1.509 1.00 0.00 H new ATOM 0 HA THR A 46 -6.910 10.926 1.775 1.00 0.00 H new ATOM 0 HB THR A 46 -5.341 11.060 3.657 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.216 12.853 1.478 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.947 11.480 3.261 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.444 9.823 2.845 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.169 11.019 1.557 1.00 0.00 H new ATOM 769 N ASP A 47 -5.730 9.562 -0.610 1.00 0.00 N ATOM 770 CA ASP A 47 -5.540 9.552 -2.071 1.00 0.00 C ATOM 771 C ASP A 47 -4.073 9.667 -2.496 1.00 0.00 C ATOM 772 O ASP A 47 -3.764 9.706 -3.686 1.00 0.00 O ATOM 773 CB ASP A 47 -6.413 10.592 -2.803 1.00 0.00 C ATOM 774 CG ASP A 47 -6.749 10.176 -4.234 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.421 9.132 -4.382 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.469 10.942 -5.191 1.00 0.00 O ATOM 0 H ASP A 47 -5.965 8.640 -0.243 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.883 8.566 -2.384 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.338 10.741 -2.246 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.893 11.550 -2.820 1.00 0.00 H new ATOM 781 N GLU A 48 -3.155 9.657 -1.532 1.00 0.00 N ATOM 782 CA GLU A 48 -1.719 9.497 -1.716 1.00 0.00 C ATOM 783 C GLU A 48 -1.452 8.217 -2.509 1.00 0.00 C ATOM 784 O GLU A 48 -1.774 7.126 -2.030 1.00 0.00 O ATOM 785 CB GLU A 48 -1.063 9.394 -0.330 1.00 0.00 C ATOM 786 CG GLU A 48 -0.786 10.759 0.300 1.00 0.00 C ATOM 787 CD GLU A 48 -0.438 10.659 1.794 1.00 0.00 C ATOM 788 OE1 GLU A 48 -0.383 9.547 2.378 1.00 0.00 O ATOM 789 OE2 GLU A 48 -0.180 11.712 2.415 1.00 0.00 O ATOM 0 H GLU A 48 -3.409 9.766 -0.550 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.308 10.347 -2.261 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.711 8.819 0.331 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.127 8.843 -0.417 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.036 11.240 -0.230 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.661 11.397 0.176 1.00 0.00 H new ATOM 796 N GLN A 49 -0.873 8.337 -3.706 1.00 0.00 N ATOM 797 CA GLN A 49 -0.323 7.181 -4.413 1.00 0.00 C ATOM 798 C GLN A 49 1.187 7.156 -4.233 1.00 0.00 C ATOM 799 O GLN A 49 1.803 8.172 -3.888 1.00 0.00 O ATOM 800 CB GLN A 49 -0.625 7.138 -5.924 1.00 0.00 C ATOM 801 CG GLN A 49 -1.850 7.869 -6.447 1.00 0.00 C ATOM 802 CD GLN A 49 -1.602 9.358 -6.660 1.00 0.00 C ATOM 803 OE1 GLN A 49 -0.694 9.790 -7.364 1.00 0.00 O ATOM 804 NE2 GLN A 49 -2.439 10.182 -6.084 1.00 0.00 N ATOM 0 H GLN A 49 -0.774 9.222 -4.204 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.813 6.313 -3.973 1.00 0.00 H new ATOM 0 HB2 GLN A 49 0.245 7.537 -6.446 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.717 6.091 -6.212 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.162 7.419 -7.389 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.673 7.739 -5.744 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.192 9.818 -5.500 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.339 11.188 -6.219 1.00 0.00 H new ATOM 813 N GLY A 50 1.785 6.016 -4.559 1.00 0.00 N ATOM 814 CA GLY A 50 3.211 5.841 -4.431 1.00 0.00 C ATOM 815 C GLY A 50 3.543 4.371 -4.328 1.00 0.00 C ATOM 816 O GLY A 50 2.865 3.527 -4.921 1.00 0.00 O ATOM 0 H GLY A 50 1.292 5.198 -4.916 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.718 6.278 -5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.573 6.367 -3.547 1.00 0.00 H new ATOM 820 N LEU A 51 4.585 4.056 -3.566 1.00 0.00 N ATOM 821 CA LEU A 51 5.104 2.705 -3.387 1.00 0.00 C ATOM 822 C LEU A 51 4.880 2.224 -1.948 1.00 0.00 C ATOM 823 O LEU A 51 4.993 3.018 -1.006 1.00 0.00 O ATOM 824 CB LEU A 51 6.573 2.662 -3.856 1.00 0.00 C ATOM 825 CG LEU A 51 6.673 2.775 -5.396 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.114 2.945 -5.867 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.085 1.544 -6.092 1.00 0.00 C ATOM 0 H LEU A 51 5.108 4.756 -3.040 1.00 0.00 H new ATOM 0 HA LEU A 51 4.557 1.995 -4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.129 3.476 -3.392 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.036 1.732 -3.526 1.00 0.00 H new ATOM 0 HG LEU A 51 6.098 3.661 -5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.135 3.020 -6.954 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.534 3.852 -5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.704 2.085 -5.551 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.173 1.660 -7.172 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.629 0.653 -5.777 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.034 1.441 -5.823 1.00 0.00 H new ATOM 839 N ILE A 52 4.550 0.930 -1.821 1.00 0.00 N ATOM 840 CA ILE A 52 4.336 0.133 -0.611 1.00 0.00 C ATOM 841 C ILE A 52 4.973 -1.243 -0.859 1.00 0.00 C ATOM 842 O ILE A 52 4.983 -1.720 -2.004 1.00 0.00 O ATOM 843 CB ILE A 52 2.830 -0.030 -0.265 1.00 0.00 C ATOM 844 CG1 ILE A 52 2.053 -0.891 -1.284 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.096 1.311 -0.079 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.744 -2.299 -0.762 1.00 0.00 C ATOM 0 H ILE A 52 4.413 0.359 -2.655 1.00 0.00 H new ATOM 0 HA ILE A 52 4.790 0.641 0.240 1.00 0.00 H new ATOM 0 HB ILE A 52 2.843 -0.554 0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.119 -0.390 -1.538 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.633 -0.969 -2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.049 1.123 0.161 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.560 1.870 0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.159 1.891 -1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 52 1.197 -2.857 -1.522 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.677 -2.815 -0.534 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.139 -2.227 0.142 1.00 0.00 H new ATOM 858 N VAL A 53 5.488 -1.871 0.194 1.00 0.00 N ATOM 859 CA VAL A 53 6.112 -3.182 0.121 1.00 0.00 C ATOM 860 C VAL A 53 5.033 -4.251 0.321 1.00 0.00 C ATOM 861 O VAL A 53 4.107 -4.081 1.122 1.00 0.00 O ATOM 862 CB VAL A 53 7.266 -3.238 1.151 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.797 -3.431 2.599 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.294 -4.322 0.809 1.00 0.00 C ATOM 0 H VAL A 53 5.482 -1.475 1.134 1.00 0.00 H new ATOM 0 HA VAL A 53 6.559 -3.375 -0.854 1.00 0.00 H new ATOM 0 HB VAL A 53 7.735 -2.256 1.083 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.662 -3.460 3.261 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.149 -2.602 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.246 -4.368 2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.085 -4.323 1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.805 -5.296 0.795 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.725 -4.119 -0.171 1.00 0.00 H new ATOM 874 N GLU A 54 5.168 -5.383 -0.371 1.00 0.00 N ATOM 875 CA GLU A 54 4.232 -6.504 -0.260 1.00 0.00 C ATOM 876 C GLU A 54 4.297 -7.201 1.110 1.00 0.00 C ATOM 877 O GLU A 54 3.422 -7.994 1.459 1.00 0.00 O ATOM 878 CB GLU A 54 4.484 -7.491 -1.411 1.00 0.00 C ATOM 879 CG GLU A 54 5.885 -8.124 -1.381 1.00 0.00 C ATOM 880 CD GLU A 54 6.134 -9.011 -2.596 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.754 -8.623 -3.725 1.00 0.00 O ATOM 882 OE2 GLU A 54 6.694 -10.115 -2.418 1.00 0.00 O ATOM 0 H GLU A 54 5.932 -5.549 -1.026 1.00 0.00 H new ATOM 0 HA GLU A 54 3.219 -6.109 -0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.736 -8.282 -1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.349 -6.972 -2.360 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.638 -7.337 -1.346 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.997 -8.714 -0.471 1.00 0.00 H new ATOM 889 N ASP A 55 5.329 -6.903 1.901 1.00 0.00 N ATOM 890 CA ASP A 55 5.653 -7.583 3.154 1.00 0.00 C ATOM 891 C ASP A 55 4.664 -7.308 4.288 1.00 0.00 C ATOM 892 O ASP A 55 4.686 -7.998 5.307 1.00 0.00 O ATOM 893 CB ASP A 55 7.037 -7.120 3.606 1.00 0.00 C ATOM 894 CG ASP A 55 7.709 -8.142 4.507 1.00 0.00 C ATOM 895 OD1 ASP A 55 8.263 -9.118 3.945 1.00 0.00 O ATOM 896 OD2 ASP A 55 7.858 -7.937 5.729 1.00 0.00 O ATOM 0 H ASP A 55 5.985 -6.155 1.678 1.00 0.00 H new ATOM 0 HA ASP A 55 5.610 -8.653 2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.663 -6.939 2.732 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.948 -6.172 4.136 1.00 0.00 H new ATOM 901 N LEU A 56 3.840 -6.264 4.147 1.00 0.00 N ATOM 902 CA LEU A 56 3.099 -5.641 5.246 1.00 0.00 C ATOM 903 C LEU A 56 1.598 -5.575 4.971 1.00 0.00 C ATOM 904 O LEU A 56 0.877 -4.959 5.762 1.00 0.00 O ATOM 905 CB LEU A 56 3.653 -4.228 5.520 1.00 0.00 C ATOM 906 CG LEU A 56 5.162 -4.154 5.808 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.579 -2.712 6.087 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.619 -4.999 6.997 1.00 0.00 C ATOM 0 H LEU A 56 3.667 -5.820 3.245 1.00 0.00 H new ATOM 0 HA LEU A 56 3.237 -6.267 6.128 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.434 -3.597 4.659 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.117 -3.805 6.370 1.00 0.00 H new ATOM 0 HG LEU A 56 5.636 -4.552 4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.649 -2.675 6.289 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.352 -2.093 5.219 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.033 -2.336 6.953 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.695 -4.889 7.129 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.106 -4.665 7.899 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.382 -6.047 6.811 1.00 0.00 H new ATOM 920 N VAL A 57 1.123 -6.183 3.880 1.00 0.00 N ATOM 921 CA VAL A 57 -0.266 -6.139 3.447 1.00 0.00 C ATOM 922 C VAL A 57 -0.856 -7.548 3.394 1.00 0.00 C ATOM 923 O VAL A 57 -0.120 -8.527 3.280 1.00 0.00 O ATOM 924 CB VAL A 57 -0.399 -5.380 2.109 1.00 0.00 C ATOM 925 CG1 VAL A 57 -0.030 -3.899 2.275 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.452 -5.970 0.974 1.00 0.00 C ATOM 0 H VAL A 57 1.716 -6.734 3.260 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.850 -5.581 4.179 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.447 -5.486 1.828 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.133 -3.389 1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.695 -3.438 3.005 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.000 -3.817 2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.306 -5.384 0.067 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.504 -5.944 1.257 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.151 -7.002 0.792 1.00 0.00 H new ATOM 936 N GLU A 58 -2.179 -7.659 3.483 1.00 0.00 N ATOM 937 CA GLU A 58 -2.919 -8.894 3.320 1.00 0.00 C ATOM 938 C GLU A 58 -3.835 -8.803 2.110 1.00 0.00 C ATOM 939 O GLU A 58 -4.340 -7.725 1.751 1.00 0.00 O ATOM 940 CB GLU A 58 -3.722 -9.257 4.584 1.00 0.00 C ATOM 941 CG GLU A 58 -4.860 -8.276 4.949 1.00 0.00 C ATOM 942 CD GLU A 58 -5.864 -8.833 5.968 1.00 0.00 C ATOM 943 OE1 GLU A 58 -5.571 -9.825 6.672 1.00 0.00 O ATOM 944 OE2 GLU A 58 -7.003 -8.310 6.048 1.00 0.00 O ATOM 0 H GLU A 58 -2.781 -6.859 3.678 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.195 -9.693 3.158 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.150 -10.250 4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.033 -9.318 5.427 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.422 -7.361 5.349 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.395 -8.003 4.040 1.00 0.00 H new ATOM 951 N GLU A 59 -4.116 -9.975 1.548 1.00 0.00 N ATOM 952 CA GLU A 59 -5.072 -10.171 0.486 1.00 0.00 C ATOM 953 C GLU A 59 -6.515 -10.161 1.002 1.00 0.00 C ATOM 954 O GLU A 59 -7.273 -11.123 0.884 1.00 0.00 O ATOM 955 CB GLU A 59 -4.823 -11.507 -0.224 1.00 0.00 C ATOM 956 CG GLU A 59 -3.612 -11.766 -1.120 1.00 0.00 C ATOM 957 CD GLU A 59 -3.986 -12.956 -2.020 1.00 0.00 C ATOM 958 OE1 GLU A 59 -4.576 -13.952 -1.551 1.00 0.00 O ATOM 959 OE2 GLU A 59 -3.960 -12.818 -3.263 1.00 0.00 O ATOM 0 H GLU A 59 -3.662 -10.841 1.838 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.940 -9.341 -0.208 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.800 -12.270 0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.705 -11.701 -0.834 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.376 -10.886 -1.718 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -2.728 -11.993 -0.523 1.00 0.00 H new ATOM 966 N VAL A 60 -6.936 -9.028 1.530 1.00 0.00 N ATOM 967 CA VAL A 60 -8.304 -8.813 1.951 1.00 0.00 C ATOM 968 C VAL A 60 -9.287 -8.953 0.776 1.00 0.00 C ATOM 969 O VAL A 60 -8.970 -8.619 -0.376 1.00 0.00 O ATOM 970 CB VAL A 60 -8.332 -7.451 2.649 1.00 0.00 C ATOM 971 CG1 VAL A 60 -7.792 -6.318 1.772 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.713 -7.068 3.187 1.00 0.00 C ATOM 0 H VAL A 60 -6.329 -8.222 1.680 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.642 -9.575 2.653 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.664 -7.577 3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -7.838 -5.378 2.322 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -6.758 -6.529 1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.395 -6.239 0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.658 -6.092 3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.426 -7.027 2.363 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.040 -7.813 3.913 1.00 0.00 H new ATOM 982 N GLY A 61 -10.521 -9.355 1.085 1.00 0.00 N ATOM 983 CA GLY A 61 -11.608 -9.534 0.131 1.00 0.00 C ATOM 984 C GLY A 61 -12.919 -8.904 0.595 1.00 0.00 C ATOM 985 O GLY A 61 -13.993 -9.459 0.363 1.00 0.00 O ATOM 0 H GLY A 61 -10.797 -9.572 2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -11.320 -9.098 -0.825 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -11.763 -10.599 -0.039 1.00 0.00 H new ATOM 989 N ARG A 62 -12.823 -7.767 1.282 1.00 0.00 N ATOM 990 CA ARG A 62 -13.964 -6.979 1.748 1.00 0.00 C ATOM 991 C ARG A 62 -14.921 -6.613 0.614 1.00 0.00 C ATOM 992 O ARG A 62 -16.086 -6.284 0.937 1.00 0.00 O ATOM 993 CB ARG A 62 -13.512 -5.784 2.626 1.00 0.00 C ATOM 994 CG ARG A 62 -13.216 -4.437 1.941 1.00 0.00 C ATOM 995 CD ARG A 62 -11.990 -4.420 1.021 1.00 0.00 C ATOM 996 NE ARG A 62 -12.260 -5.131 -0.232 1.00 0.00 N ATOM 997 CZ ARG A 62 -11.469 -5.946 -0.926 1.00 0.00 C ATOM 998 NH1 ARG A 62 -10.180 -6.068 -0.630 1.00 0.00 N ATOM 999 NH2 ARG A 62 -12.006 -6.662 -1.897 1.00 0.00 N ATOM 0 H ARG A 62 -11.925 -7.357 1.537 1.00 0.00 H new ATOM 0 HA ARG A 62 -14.559 -7.609 2.409 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -14.285 -5.612 3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -12.612 -6.088 3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -14.090 -4.146 1.358 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.080 -3.679 2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -11.708 -3.390 0.804 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -11.144 -4.882 1.529 1.00 0.00 H new ATOM 0 HE ARG A 62 -13.187 -4.979 -0.629 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -9.781 -5.532 0.141 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -9.589 -6.698 -1.173 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -13.003 -6.582 -2.098 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -11.424 -7.295 -2.446 1.00 0.00 H new TER 1013 ARG A 62