USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 515 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 53 CYS SG : rot -28:sc= -0.361 USER MOD Set 1.2: A 56 ASN :FLIP amide:sc= 0.961 F(o=-0.26,f=0.6) USER MOD Single : A 24 LYS NZ :NH3+ 160:sc= -0.0733 (180deg=-0.436) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.24 K(o=-0.24,f=-1.2) USER MOD Single : A 36 MET CE :methyl 156:sc= -0.172 (180deg=-0.859) USER MOD Single : A 37 SER OG : rot 180:sc= 0.139 USER MOD Single : A 45 HIS : no HE2:sc= -1.06 K(o=-1.1,f=-3.4!) USER MOD Single : A 47 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.22) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -159:sc= -0.153 (180deg=-0.719) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 77:sc= 1.21 USER MOD Single : A 65 ASN : amide:sc= -0.0149 X(o=-0.015,f=-0.0071) USER MOD Single : A 66 MET CE :methyl 169:sc= -3.53! (180deg=-4.01!) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= -1.55! USER MOD Single : A 72 GLN : amide:sc= -0.0312 K(o=-0.031,f=-0.66) USER MOD Single : A 77 LYS NZ :NH3+ 169:sc= 1.24 (180deg=1.2) USER MOD Single : A 79 SER OG : rot -9:sc= 0.962 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 24.354 -6.088 3.471 1.00 0.00 N ATOM 2 CA LEU A 22 24.297 -4.777 2.790 1.00 0.00 C ATOM 3 C LEU A 22 25.595 -4.016 3.010 1.00 0.00 C ATOM 4 O LEU A 22 26.518 -4.523 3.650 1.00 0.00 O ATOM 5 CB LEU A 22 23.106 -3.946 3.288 1.00 0.00 C ATOM 6 CG LEU A 22 23.181 -3.455 4.739 1.00 0.00 C ATOM 7 CD1 LEU A 22 22.203 -2.317 4.953 1.00 0.00 C ATOM 8 CD2 LEU A 22 22.881 -4.579 5.717 1.00 0.00 C ATOM 0 HA LEU A 22 24.163 -4.955 1.723 1.00 0.00 H new ATOM 0 HB2 LEU A 22 22.999 -3.078 2.638 1.00 0.00 H new ATOM 0 HB3 LEU A 22 22.201 -4.543 3.175 1.00 0.00 H new ATOM 0 HG LEU A 22 24.196 -3.103 4.923 1.00 0.00 H new ATOM 0 HD11 LEU A 22 22.263 -1.975 5.986 1.00 0.00 H new ATOM 0 HD12 LEU A 22 22.451 -1.494 4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 22 21.191 -2.663 4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 22 22.942 -4.200 6.737 1.00 0.00 H new ATOM 0 HD22 LEU A 22 21.878 -4.964 5.532 1.00 0.00 H new ATOM 0 HD23 LEU A 22 23.608 -5.381 5.584 1.00 0.00 H new ATOM 22 N ALA A 23 25.663 -2.801 2.480 1.00 0.00 N ATOM 23 CA ALA A 23 26.850 -1.967 2.620 1.00 0.00 C ATOM 24 C ALA A 23 27.103 -1.606 4.081 1.00 0.00 C ATOM 25 O ALA A 23 26.167 -1.342 4.842 1.00 0.00 O ATOM 26 CB ALA A 23 26.705 -0.709 1.779 1.00 0.00 C ATOM 0 H ALA A 23 24.907 -2.370 1.947 1.00 0.00 H new ATOM 0 HA ALA A 23 27.709 -2.535 2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 23 27.597 -0.092 1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 23 26.582 -0.984 0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 23 25.832 -0.148 2.112 1.00 0.00 H new ATOM 32 N LYS A 24 28.371 -1.594 4.467 1.00 0.00 N ATOM 33 CA LYS A 24 28.753 -1.284 5.838 1.00 0.00 C ATOM 34 C LYS A 24 28.881 0.219 6.027 1.00 0.00 C ATOM 35 O LYS A 24 29.483 0.906 5.203 1.00 0.00 O ATOM 36 CB LYS A 24 30.079 -1.959 6.197 1.00 0.00 C ATOM 37 CG LYS A 24 30.052 -3.478 6.113 1.00 0.00 C ATOM 38 CD LYS A 24 29.036 -4.076 7.073 1.00 0.00 C ATOM 39 CE LYS A 24 29.221 -5.579 7.208 1.00 0.00 C ATOM 40 NZ LYS A 24 30.529 -5.924 7.831 1.00 0.00 N ATOM 0 H LYS A 24 29.156 -1.796 3.848 1.00 0.00 H new ATOM 0 HA LYS A 24 27.973 -1.663 6.498 1.00 0.00 H new ATOM 0 HB2 LYS A 24 30.856 -1.584 5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 24 30.359 -1.668 7.209 1.00 0.00 H new ATOM 0 HG2 LYS A 24 29.813 -3.782 5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 24 31.043 -3.873 6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 24 29.136 -3.606 8.051 1.00 0.00 H new ATOM 0 HD3 LYS A 24 28.028 -3.862 6.718 1.00 0.00 H new ATOM 0 HE2 LYS A 24 28.412 -5.992 7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 24 29.154 -6.043 6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 30.487 -6.890 8.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 31.281 -5.867 7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 30.734 -5.256 8.601 1.00 0.00 H new ATOM 54 N GLY A 25 28.304 0.722 7.108 1.00 0.00 N ATOM 55 CA GLY A 25 28.381 2.141 7.399 1.00 0.00 C ATOM 56 C GLY A 25 27.360 2.944 6.622 1.00 0.00 C ATOM 57 O GLY A 25 27.245 4.156 6.796 1.00 0.00 O ATOM 0 H GLY A 25 27.782 0.173 7.791 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.228 2.299 8.467 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.381 2.504 7.163 1.00 0.00 H new ATOM 61 N GLU A 26 26.619 2.263 5.761 1.00 0.00 N ATOM 62 CA GLU A 26 25.610 2.906 4.933 1.00 0.00 C ATOM 63 C GLU A 26 24.217 2.664 5.496 1.00 0.00 C ATOM 64 O GLU A 26 23.226 2.687 4.763 1.00 0.00 O ATOM 65 CB GLU A 26 25.714 2.396 3.495 1.00 0.00 C ATOM 66 CG GLU A 26 26.986 2.845 2.796 1.00 0.00 C ATOM 67 CD GLU A 26 26.998 4.334 2.516 1.00 0.00 C ATOM 68 OE1 GLU A 26 27.053 5.132 3.475 1.00 0.00 O ATOM 69 OE2 GLU A 26 26.949 4.720 1.330 1.00 0.00 O ATOM 0 H GLU A 26 26.699 1.256 5.617 1.00 0.00 H new ATOM 0 HA GLU A 26 25.787 3.982 4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 26 25.673 1.307 3.498 1.00 0.00 H new ATOM 0 HB3 GLU A 26 24.851 2.746 2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.847 2.587 3.413 1.00 0.00 H new ATOM 0 HG3 GLU A 26 27.093 2.301 1.858 1.00 0.00 H new ATOM 76 N SER A 27 24.173 2.441 6.810 1.00 0.00 N ATOM 77 CA SER A 27 22.928 2.281 7.560 1.00 0.00 C ATOM 78 C SER A 27 22.282 0.925 7.299 1.00 0.00 C ATOM 79 O SER A 27 21.891 0.608 6.178 1.00 0.00 O ATOM 80 CB SER A 27 21.941 3.412 7.234 1.00 0.00 C ATOM 81 OG SER A 27 20.810 3.377 8.093 1.00 0.00 O ATOM 0 H SER A 27 25.009 2.366 7.389 1.00 0.00 H new ATOM 0 HA SER A 27 23.182 2.333 8.619 1.00 0.00 H new ATOM 0 HB2 SER A 27 22.443 4.374 7.331 1.00 0.00 H new ATOM 0 HB3 SER A 27 21.615 3.325 6.197 1.00 0.00 H new ATOM 0 HG SER A 27 20.201 4.110 7.862 1.00 0.00 H new ATOM 87 N LEU A 28 22.175 0.133 8.355 1.00 0.00 N ATOM 88 CA LEU A 28 21.476 -1.140 8.293 1.00 0.00 C ATOM 89 C LEU A 28 19.971 -0.883 8.372 1.00 0.00 C ATOM 90 O LEU A 28 19.570 0.191 8.824 1.00 0.00 O ATOM 91 CB LEU A 28 21.928 -2.067 9.435 1.00 0.00 C ATOM 92 CG LEU A 28 23.355 -2.631 9.318 1.00 0.00 C ATOM 93 CD1 LEU A 28 24.404 -1.556 9.576 1.00 0.00 C ATOM 94 CD2 LEU A 28 23.538 -3.798 10.276 1.00 0.00 C ATOM 0 H LEU A 28 22.567 0.352 9.271 1.00 0.00 H new ATOM 0 HA LEU A 28 21.712 -1.637 7.352 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.851 -1.519 10.374 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.231 -2.903 9.496 1.00 0.00 H new ATOM 0 HG LEU A 28 23.493 -2.986 8.297 1.00 0.00 H new ATOM 0 HD11 LEU A 28 25.400 -1.990 9.485 1.00 0.00 H new ATOM 0 HD12 LEU A 28 24.290 -0.754 8.847 1.00 0.00 H new ATOM 0 HD13 LEU A 28 24.274 -1.154 10.581 1.00 0.00 H new ATOM 0 HD21 LEU A 28 24.551 -4.189 10.184 1.00 0.00 H new ATOM 0 HD22 LEU A 28 23.371 -3.459 11.298 1.00 0.00 H new ATOM 0 HD23 LEU A 28 22.823 -4.584 10.033 1.00 0.00 H new ATOM 106 N PRO A 29 19.139 -1.846 7.907 1.00 0.00 N ATOM 107 CA PRO A 29 17.678 -1.756 7.917 1.00 0.00 C ATOM 108 C PRO A 29 17.119 -0.920 9.068 1.00 0.00 C ATOM 109 O PRO A 29 17.131 -1.349 10.221 1.00 0.00 O ATOM 110 CB PRO A 29 17.275 -3.214 8.074 1.00 0.00 C ATOM 111 CG PRO A 29 18.317 -3.969 7.317 1.00 0.00 C ATOM 112 CD PRO A 29 19.563 -3.110 7.294 1.00 0.00 C ATOM 0 HA PRO A 29 17.293 -1.260 7.026 1.00 0.00 H new ATOM 0 HB2 PRO A 29 17.253 -3.510 9.123 1.00 0.00 H new ATOM 0 HB3 PRO A 29 16.279 -3.397 7.670 1.00 0.00 H new ATOM 0 HG2 PRO A 29 18.520 -4.928 7.794 1.00 0.00 H new ATOM 0 HG3 PRO A 29 17.978 -4.182 6.303 1.00 0.00 H new ATOM 0 HD2 PRO A 29 20.376 -3.572 7.855 1.00 0.00 H new ATOM 0 HD3 PRO A 29 19.924 -2.958 6.277 1.00 0.00 H new ATOM 120 N PRO A 30 16.643 0.296 8.760 1.00 0.00 N ATOM 121 CA PRO A 30 16.188 1.257 9.765 1.00 0.00 C ATOM 122 C PRO A 30 14.855 0.871 10.397 1.00 0.00 C ATOM 123 O PRO A 30 13.841 0.748 9.707 1.00 0.00 O ATOM 124 CB PRO A 30 16.041 2.573 8.981 1.00 0.00 C ATOM 125 CG PRO A 30 16.645 2.317 7.638 1.00 0.00 C ATOM 126 CD PRO A 30 16.523 0.841 7.403 1.00 0.00 C ATOM 0 HA PRO A 30 16.889 1.315 10.597 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.993 2.859 8.890 1.00 0.00 H new ATOM 0 HB3 PRO A 30 16.552 3.390 9.490 1.00 0.00 H new ATOM 0 HG2 PRO A 30 16.125 2.880 6.863 1.00 0.00 H new ATOM 0 HG3 PRO A 30 17.689 2.631 7.614 1.00 0.00 H new ATOM 0 HD2 PRO A 30 15.570 0.580 6.943 1.00 0.00 H new ATOM 0 HD3 PRO A 30 17.307 0.468 6.744 1.00 0.00 H new ATOM 134 N PRO A 31 14.855 0.645 11.721 1.00 0.00 N ATOM 135 CA PRO A 31 13.627 0.440 12.498 1.00 0.00 C ATOM 136 C PRO A 31 12.622 1.605 12.380 1.00 0.00 C ATOM 137 O PRO A 31 11.417 1.356 12.306 1.00 0.00 O ATOM 138 CB PRO A 31 14.126 0.286 13.939 1.00 0.00 C ATOM 139 CG PRO A 31 15.545 -0.149 13.803 1.00 0.00 C ATOM 140 CD PRO A 31 16.061 0.523 12.563 1.00 0.00 C ATOM 0 HA PRO A 31 13.071 -0.424 12.134 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.050 1.225 14.487 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.537 -0.450 14.486 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.129 0.141 14.677 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.615 -1.233 13.718 1.00 0.00 H new ATOM 0 HD2 PRO A 31 16.498 1.497 12.784 1.00 0.00 H new ATOM 0 HD3 PRO A 31 16.835 -0.070 12.075 1.00 0.00 H new ATOM 148 N PRO A 32 13.072 2.895 12.396 1.00 0.00 N ATOM 149 CA PRO A 32 12.184 4.026 12.102 1.00 0.00 C ATOM 150 C PRO A 32 11.477 3.845 10.764 1.00 0.00 C ATOM 151 O PRO A 32 12.125 3.783 9.713 1.00 0.00 O ATOM 152 CB PRO A 32 13.127 5.230 12.057 1.00 0.00 C ATOM 153 CG PRO A 32 14.274 4.840 12.917 1.00 0.00 C ATOM 154 CD PRO A 32 14.435 3.358 12.734 1.00 0.00 C ATOM 0 HA PRO A 32 11.391 4.133 12.842 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.450 5.443 11.038 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.639 6.130 12.431 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.180 5.371 12.625 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.082 5.087 13.961 1.00 0.00 H new ATOM 0 HD2 PRO A 32 15.144 3.128 11.939 1.00 0.00 H new ATOM 0 HD3 PRO A 32 14.806 2.881 13.641 1.00 0.00 H new ATOM 162 N GLU A 33 10.149 3.772 10.816 1.00 0.00 N ATOM 163 CA GLU A 33 9.343 3.376 9.669 1.00 0.00 C ATOM 164 C GLU A 33 9.707 1.950 9.261 1.00 0.00 C ATOM 165 O GLU A 33 9.539 1.018 10.047 1.00 0.00 O ATOM 166 CB GLU A 33 9.512 4.336 8.485 1.00 0.00 C ATOM 167 CG GLU A 33 8.897 5.707 8.701 1.00 0.00 C ATOM 168 CD GLU A 33 8.917 6.542 7.438 1.00 0.00 C ATOM 169 OE1 GLU A 33 8.308 6.117 6.430 1.00 0.00 O ATOM 170 OE2 GLU A 33 9.526 7.633 7.446 1.00 0.00 O ATOM 0 H GLU A 33 9.605 3.985 11.652 1.00 0.00 H new ATOM 0 HA GLU A 33 8.294 3.418 9.962 1.00 0.00 H new ATOM 0 HB2 GLU A 33 10.575 4.456 8.278 1.00 0.00 H new ATOM 0 HB3 GLU A 33 9.064 3.885 7.600 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.869 5.593 9.044 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.440 6.228 9.489 1.00 0.00 H new ATOM 177 N ASN A 34 10.222 1.789 8.051 1.00 0.00 N ATOM 178 CA ASN A 34 10.653 0.490 7.554 1.00 0.00 C ATOM 179 C ASN A 34 11.733 0.702 6.510 1.00 0.00 C ATOM 180 O ASN A 34 11.754 1.745 5.855 1.00 0.00 O ATOM 181 CB ASN A 34 9.485 -0.291 6.923 1.00 0.00 C ATOM 182 CG ASN A 34 8.468 -0.797 7.930 1.00 0.00 C ATOM 183 OD1 ASN A 34 7.490 -0.116 8.241 1.00 0.00 O ATOM 184 ND2 ASN A 34 8.684 -2.000 8.444 1.00 0.00 N ATOM 0 H ASN A 34 10.353 2.553 7.387 1.00 0.00 H new ATOM 0 HA ASN A 34 11.033 -0.092 8.393 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.979 0.351 6.202 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.886 -1.139 6.368 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.029 -2.390 9.121 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.505 -2.535 8.162 1.00 0.00 H new ATOM 191 N PRO A 35 12.662 -0.258 6.358 1.00 0.00 N ATOM 192 CA PRO A 35 13.635 -0.261 5.269 1.00 0.00 C ATOM 193 C PRO A 35 12.967 -0.074 3.910 1.00 0.00 C ATOM 194 O PRO A 35 13.540 0.512 2.991 1.00 0.00 O ATOM 195 CB PRO A 35 14.282 -1.655 5.353 1.00 0.00 C ATOM 196 CG PRO A 35 13.475 -2.409 6.355 1.00 0.00 C ATOM 197 CD PRO A 35 12.898 -1.373 7.267 1.00 0.00 C ATOM 0 HA PRO A 35 14.350 0.556 5.364 1.00 0.00 H new ATOM 0 HB2 PRO A 35 14.269 -2.153 4.383 1.00 0.00 H new ATOM 0 HB3 PRO A 35 15.325 -1.586 5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 35 12.688 -2.987 5.870 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.095 -3.115 6.907 1.00 0.00 H new ATOM 0 HD2 PRO A 35 11.977 -1.714 7.740 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.588 -1.106 8.068 1.00 0.00 H new ATOM 205 N MET A 36 11.738 -0.568 3.802 1.00 0.00 N ATOM 206 CA MET A 36 10.957 -0.472 2.575 1.00 0.00 C ATOM 207 C MET A 36 9.984 0.711 2.657 1.00 0.00 C ATOM 208 O MET A 36 9.040 0.792 1.876 1.00 0.00 O ATOM 209 CB MET A 36 10.179 -1.782 2.362 1.00 0.00 C ATOM 210 CG MET A 36 9.544 -1.928 0.987 1.00 0.00 C ATOM 211 SD MET A 36 10.757 -2.190 -0.318 1.00 0.00 S ATOM 212 CE MET A 36 11.419 -3.782 0.168 1.00 0.00 C ATOM 0 H MET A 36 11.256 -1.046 4.563 1.00 0.00 H new ATOM 0 HA MET A 36 11.629 -0.309 1.733 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.855 -2.621 2.526 1.00 0.00 H new ATOM 0 HB3 MET A 36 9.397 -1.851 3.118 1.00 0.00 H new ATOM 0 HG2 MET A 36 8.846 -2.765 1.001 1.00 0.00 H new ATOM 0 HG3 MET A 36 8.964 -1.033 0.763 1.00 0.00 H new ATOM 0 HE1 MET A 36 11.842 -4.282 -0.704 1.00 0.00 H new ATOM 0 HE2 MET A 36 12.197 -3.639 0.917 1.00 0.00 H new ATOM 0 HE3 MET A 36 10.621 -4.396 0.586 1.00 0.00 H new ATOM 222 N SER A 37 10.242 1.628 3.600 1.00 0.00 N ATOM 223 CA SER A 37 9.351 2.760 3.890 1.00 0.00 C ATOM 224 C SER A 37 8.082 2.282 4.584 1.00 0.00 C ATOM 225 O SER A 37 7.559 1.217 4.267 1.00 0.00 O ATOM 226 CB SER A 37 8.990 3.535 2.617 1.00 0.00 C ATOM 227 OG SER A 37 8.060 4.574 2.888 1.00 0.00 O ATOM 0 H SER A 37 11.077 1.605 4.185 1.00 0.00 H new ATOM 0 HA SER A 37 9.889 3.434 4.556 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.894 3.959 2.179 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.569 2.851 1.880 1.00 0.00 H new ATOM 0 HG SER A 37 7.851 5.051 2.058 1.00 0.00 H new ATOM 233 N ALA A 38 7.582 3.068 5.531 1.00 0.00 N ATOM 234 CA ALA A 38 6.359 2.710 6.227 1.00 0.00 C ATOM 235 C ALA A 38 5.173 2.901 5.304 1.00 0.00 C ATOM 236 O ALA A 38 4.183 2.177 5.382 1.00 0.00 O ATOM 237 CB ALA A 38 6.185 3.541 7.487 1.00 0.00 C ATOM 0 H ALA A 38 8.002 3.948 5.830 1.00 0.00 H new ATOM 0 HA ALA A 38 6.422 1.663 6.522 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.261 3.252 7.989 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.029 3.370 8.155 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.139 4.597 7.223 1.00 0.00 H new ATOM 243 N ASP A 39 5.294 3.876 4.416 1.00 0.00 N ATOM 244 CA ASP A 39 4.249 4.147 3.454 1.00 0.00 C ATOM 245 C ASP A 39 4.320 3.144 2.315 1.00 0.00 C ATOM 246 O ASP A 39 3.311 2.570 1.909 1.00 0.00 O ATOM 247 CB ASP A 39 4.377 5.557 2.887 1.00 0.00 C ATOM 248 CG ASP A 39 3.171 5.949 2.058 1.00 0.00 C ATOM 249 OD1 ASP A 39 3.142 5.627 0.854 1.00 0.00 O ATOM 250 OD2 ASP A 39 2.249 6.594 2.605 1.00 0.00 O ATOM 0 H ASP A 39 6.106 4.489 4.345 1.00 0.00 H new ATOM 0 HA ASP A 39 3.291 4.061 3.966 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.500 6.267 3.705 1.00 0.00 H new ATOM 0 HB3 ASP A 39 5.275 5.620 2.272 1.00 0.00 H new ATOM 255 N ARG A 40 5.532 2.927 1.815 1.00 0.00 N ATOM 256 CA ARG A 40 5.741 2.034 0.688 1.00 0.00 C ATOM 257 C ARG A 40 5.436 0.579 1.048 1.00 0.00 C ATOM 258 O ARG A 40 4.834 -0.140 0.251 1.00 0.00 O ATOM 259 CB ARG A 40 7.161 2.166 0.140 1.00 0.00 C ATOM 260 CG ARG A 40 7.265 3.049 -1.097 1.00 0.00 C ATOM 261 CD ARG A 40 6.551 2.420 -2.281 1.00 0.00 C ATOM 262 NE ARG A 40 7.046 1.069 -2.550 1.00 0.00 N ATOM 263 CZ ARG A 40 6.300 0.077 -3.043 1.00 0.00 C ATOM 264 NH1 ARG A 40 5.036 0.295 -3.393 1.00 0.00 N ATOM 265 NH2 ARG A 40 6.830 -1.130 -3.210 1.00 0.00 N ATOM 0 H ARG A 40 6.383 3.359 2.175 1.00 0.00 H new ATOM 0 HA ARG A 40 5.040 2.333 -0.092 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.805 2.573 0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.541 1.173 -0.101 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.833 4.027 -0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.314 3.210 -1.345 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.480 2.383 -2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.691 3.043 -3.165 1.00 0.00 H new ATOM 0 HE ARG A 40 8.026 0.872 -2.347 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.630 1.225 -3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.472 -0.467 -3.769 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.805 -1.298 -2.962 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.262 -1.889 -3.586 1.00 0.00 H new ATOM 279 N VAL A 41 5.838 0.146 2.246 1.00 0.00 N ATOM 280 CA VAL A 41 5.535 -1.212 2.702 1.00 0.00 C ATOM 281 C VAL A 41 4.027 -1.382 2.847 1.00 0.00 C ATOM 282 O VAL A 41 3.480 -2.474 2.680 1.00 0.00 O ATOM 283 CB VAL A 41 6.216 -1.544 4.059 1.00 0.00 C ATOM 284 CG1 VAL A 41 5.489 -0.884 5.225 1.00 0.00 C ATOM 285 CG2 VAL A 41 6.295 -3.046 4.266 1.00 0.00 C ATOM 0 H VAL A 41 6.368 0.709 2.911 1.00 0.00 H new ATOM 0 HA VAL A 41 5.928 -1.899 1.953 1.00 0.00 H new ATOM 0 HB VAL A 41 7.229 -1.142 4.026 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.992 -1.138 6.158 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.495 0.198 5.092 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.459 -1.240 5.260 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.775 -3.257 5.222 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.290 -3.467 4.264 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.877 -3.494 3.461 1.00 0.00 H new ATOM 295 N ARG A 42 3.369 -0.277 3.159 1.00 0.00 N ATOM 296 CA ARG A 42 1.939 -0.259 3.350 1.00 0.00 C ATOM 297 C ARG A 42 1.234 -0.299 2.003 1.00 0.00 C ATOM 298 O ARG A 42 0.331 -1.104 1.790 1.00 0.00 O ATOM 299 CB ARG A 42 1.559 0.993 4.119 1.00 0.00 C ATOM 300 CG ARG A 42 0.151 0.969 4.657 1.00 0.00 C ATOM 301 CD ARG A 42 -0.102 2.163 5.550 1.00 0.00 C ATOM 302 NE ARG A 42 0.194 3.431 4.877 1.00 0.00 N ATOM 303 CZ ARG A 42 0.239 4.611 5.496 1.00 0.00 C ATOM 304 NH1 ARG A 42 0.002 4.692 6.801 1.00 0.00 N ATOM 305 NH2 ARG A 42 0.543 5.708 4.812 1.00 0.00 N ATOM 0 H ARG A 42 3.817 0.630 3.286 1.00 0.00 H new ATOM 0 HA ARG A 42 1.630 -1.135 3.920 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.254 1.124 4.949 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.675 1.859 3.467 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.559 0.970 3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.014 0.049 5.217 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.143 2.159 5.872 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.510 2.079 6.448 1.00 0.00 H new ATOM 0 HE ARG A 42 0.377 3.409 3.874 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.215 3.849 7.333 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.037 5.597 7.271 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.742 5.648 3.813 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.577 6.611 5.285 1.00 0.00 H new ATOM 319 N TRP A 43 1.689 0.556 1.092 1.00 0.00 N ATOM 320 CA TRP A 43 1.145 0.624 -0.260 1.00 0.00 C ATOM 321 C TRP A 43 1.277 -0.721 -0.960 1.00 0.00 C ATOM 322 O TRP A 43 0.351 -1.179 -1.625 1.00 0.00 O ATOM 323 CB TRP A 43 1.880 1.698 -1.071 1.00 0.00 C ATOM 324 CG TRP A 43 0.973 2.718 -1.685 1.00 0.00 C ATOM 325 CD1 TRP A 43 1.218 4.050 -1.829 1.00 0.00 C ATOM 326 CD2 TRP A 43 -0.335 2.496 -2.216 1.00 0.00 C ATOM 327 NE1 TRP A 43 0.155 4.661 -2.440 1.00 0.00 N ATOM 328 CE2 TRP A 43 -0.812 3.729 -2.679 1.00 0.00 C ATOM 329 CE3 TRP A 43 -1.145 1.372 -2.352 1.00 0.00 C ATOM 330 CZ2 TRP A 43 -2.062 3.868 -3.262 1.00 0.00 C ATOM 331 CZ3 TRP A 43 -2.388 1.513 -2.925 1.00 0.00 C ATOM 332 CH2 TRP A 43 -2.833 2.750 -3.373 1.00 0.00 C ATOM 0 H TRP A 43 2.443 1.219 1.270 1.00 0.00 H new ATOM 0 HA TRP A 43 0.088 0.883 -0.190 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.594 2.205 -0.422 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.454 1.214 -1.861 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.119 4.551 -1.508 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.096 5.651 -2.677 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.803 0.405 -2.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -2.412 4.827 -3.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -3.027 0.649 -3.028 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.813 2.828 -3.820 1.00 0.00 H new ATOM 343 N GLU A 44 2.425 -1.358 -0.785 1.00 0.00 N ATOM 344 CA GLU A 44 2.686 -2.655 -1.390 1.00 0.00 C ATOM 345 C GLU A 44 1.669 -3.692 -0.907 1.00 0.00 C ATOM 346 O GLU A 44 1.390 -4.676 -1.596 1.00 0.00 O ATOM 347 CB GLU A 44 4.110 -3.103 -1.053 1.00 0.00 C ATOM 348 CG GLU A 44 4.579 -4.320 -1.830 1.00 0.00 C ATOM 349 CD GLU A 44 4.575 -4.093 -3.329 1.00 0.00 C ATOM 350 OE1 GLU A 44 5.468 -3.375 -3.833 1.00 0.00 O ATOM 351 OE2 GLU A 44 3.692 -4.647 -4.015 1.00 0.00 O ATOM 0 H GLU A 44 3.196 -0.994 -0.225 1.00 0.00 H new ATOM 0 HA GLU A 44 2.587 -2.566 -2.472 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.794 -2.277 -1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.167 -3.322 0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.586 -4.585 -1.509 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.936 -5.168 -1.593 1.00 0.00 H new ATOM 358 N HIS A 45 1.091 -3.458 0.268 1.00 0.00 N ATOM 359 CA HIS A 45 0.143 -4.388 0.836 1.00 0.00 C ATOM 360 C HIS A 45 -1.208 -4.120 0.215 1.00 0.00 C ATOM 361 O HIS A 45 -1.960 -5.039 -0.115 1.00 0.00 O ATOM 362 CB HIS A 45 0.091 -4.186 2.348 1.00 0.00 C ATOM 363 CG HIS A 45 -0.441 -5.351 3.108 1.00 0.00 C ATOM 364 ND1 HIS A 45 0.365 -6.156 3.876 1.00 0.00 N ATOM 365 CD2 HIS A 45 -1.700 -5.826 3.250 1.00 0.00 C ATOM 366 CE1 HIS A 45 -0.367 -7.079 4.460 1.00 0.00 C ATOM 367 NE2 HIS A 45 -1.623 -6.905 4.099 1.00 0.00 N ATOM 0 H HIS A 45 1.268 -2.631 0.838 1.00 0.00 H new ATOM 0 HA HIS A 45 0.437 -5.418 0.635 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.096 -3.962 2.707 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.526 -3.314 2.565 1.00 0.00 H new ATOM 0 HD1 HIS A 45 1.375 -6.054 3.977 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.593 -5.434 2.786 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.001 -7.849 5.123 1.00 0.00 H new ATOM 376 N ILE A 46 -1.479 -2.834 0.044 1.00 0.00 N ATOM 377 CA ILE A 46 -2.701 -2.356 -0.577 1.00 0.00 C ATOM 378 C ILE A 46 -2.776 -2.839 -2.021 1.00 0.00 C ATOM 379 O ILE A 46 -3.856 -3.058 -2.570 1.00 0.00 O ATOM 380 CB ILE A 46 -2.755 -0.815 -0.572 1.00 0.00 C ATOM 381 CG1 ILE A 46 -2.316 -0.251 0.769 1.00 0.00 C ATOM 382 CG2 ILE A 46 -4.149 -0.338 -0.877 1.00 0.00 C ATOM 383 CD1 ILE A 46 -2.415 1.252 0.839 1.00 0.00 C ATOM 0 H ILE A 46 -0.849 -2.087 0.336 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.542 -2.748 -0.004 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.069 -0.461 -1.342 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.929 -0.687 1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.286 -0.551 0.963 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.170 0.752 -0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.451 -0.700 -1.860 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.837 -0.719 -0.123 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.088 1.593 1.821 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.780 1.695 0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.449 1.557 0.675 1.00 0.00 H new ATOM 395 N GLN A 47 -1.605 -3.048 -2.599 1.00 0.00 N ATOM 396 CA GLN A 47 -1.478 -3.392 -4.001 1.00 0.00 C ATOM 397 C GLN A 47 -1.918 -4.824 -4.214 1.00 0.00 C ATOM 398 O GLN A 47 -2.719 -5.130 -5.099 1.00 0.00 O ATOM 399 CB GLN A 47 -0.019 -3.254 -4.458 1.00 0.00 C ATOM 400 CG GLN A 47 0.230 -2.190 -5.516 1.00 0.00 C ATOM 401 CD GLN A 47 0.273 -0.780 -4.957 1.00 0.00 C ATOM 402 OE1 GLN A 47 1.319 -0.310 -4.511 1.00 0.00 O ATOM 403 NE2 GLN A 47 -0.843 -0.079 -5.022 1.00 0.00 N ATOM 0 H GLN A 47 -0.715 -2.983 -2.106 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.105 -2.714 -4.580 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.598 -3.030 -3.588 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.316 -4.216 -4.847 1.00 0.00 H new ATOM 0 HG2 GLN A 47 1.174 -2.402 -6.018 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.554 -2.249 -6.271 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.691 -0.503 -5.398 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.858 0.887 -4.696 1.00 0.00 H new ATOM 412 N ARG A 48 -1.395 -5.694 -3.363 1.00 0.00 N ATOM 413 CA ARG A 48 -1.592 -7.121 -3.511 1.00 0.00 C ATOM 414 C ARG A 48 -3.024 -7.530 -3.177 1.00 0.00 C ATOM 415 O ARG A 48 -3.564 -8.457 -3.774 1.00 0.00 O ATOM 416 CB ARG A 48 -0.558 -7.891 -2.663 1.00 0.00 C ATOM 417 CG ARG A 48 -0.665 -7.722 -1.157 1.00 0.00 C ATOM 418 CD ARG A 48 -1.749 -8.613 -0.591 1.00 0.00 C ATOM 419 NE ARG A 48 -1.733 -9.941 -1.223 1.00 0.00 N ATOM 420 CZ ARG A 48 -1.616 -11.100 -0.578 1.00 0.00 C ATOM 421 NH1 ARG A 48 -1.523 -11.135 0.740 1.00 0.00 N ATOM 422 NH2 ARG A 48 -1.596 -12.230 -1.271 1.00 0.00 N ATOM 0 H ARG A 48 -0.827 -5.430 -2.558 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.433 -7.383 -4.557 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.646 -8.952 -2.896 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.439 -7.579 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.290 -7.963 -0.691 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.882 -6.681 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.611 -8.718 0.485 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.722 -8.147 -0.744 1.00 0.00 H new ATOM 0 HE ARG A 48 -1.819 -9.977 -2.239 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -1.540 -10.267 1.276 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.434 -12.030 1.221 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -1.670 -12.206 -2.288 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.507 -13.123 -0.787 1.00 0.00 H new ATOM 436 N ILE A 49 -3.647 -6.830 -2.238 1.00 0.00 N ATOM 437 CA ILE A 49 -4.986 -7.201 -1.794 1.00 0.00 C ATOM 438 C ILE A 49 -6.059 -6.645 -2.725 1.00 0.00 C ATOM 439 O ILE A 49 -7.114 -7.259 -2.908 1.00 0.00 O ATOM 440 CB ILE A 49 -5.253 -6.738 -0.351 1.00 0.00 C ATOM 441 CG1 ILE A 49 -6.701 -7.006 0.065 1.00 0.00 C ATOM 442 CG2 ILE A 49 -4.919 -5.283 -0.195 1.00 0.00 C ATOM 443 CD1 ILE A 49 -7.062 -8.469 0.075 1.00 0.00 C ATOM 0 H ILE A 49 -3.253 -6.012 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.035 -8.290 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.607 -7.317 0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.868 -6.592 1.059 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.370 -6.479 -0.616 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.114 -4.973 0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.866 -5.124 -0.428 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.534 -4.694 -0.875 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -8.102 -8.585 0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.927 -8.884 -0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.418 -8.998 0.777 1.00 0.00 H new ATOM 455 N TYR A 50 -5.779 -5.496 -3.327 1.00 0.00 N ATOM 456 CA TYR A 50 -6.712 -4.881 -4.259 1.00 0.00 C ATOM 457 C TYR A 50 -7.064 -5.876 -5.362 1.00 0.00 C ATOM 458 O TYR A 50 -8.216 -5.985 -5.783 1.00 0.00 O ATOM 459 CB TYR A 50 -6.095 -3.615 -4.863 1.00 0.00 C ATOM 460 CG TYR A 50 -7.098 -2.685 -5.503 1.00 0.00 C ATOM 461 CD1 TYR A 50 -8.015 -1.994 -4.722 1.00 0.00 C ATOM 462 CD2 TYR A 50 -7.123 -2.488 -6.876 1.00 0.00 C ATOM 463 CE1 TYR A 50 -8.928 -1.129 -5.290 1.00 0.00 C ATOM 464 CE2 TYR A 50 -8.036 -1.626 -7.456 1.00 0.00 C ATOM 465 CZ TYR A 50 -8.937 -0.949 -6.658 1.00 0.00 C ATOM 466 OH TYR A 50 -9.844 -0.081 -7.227 1.00 0.00 O ATOM 0 H TYR A 50 -4.915 -4.973 -3.186 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.622 -4.603 -3.726 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.562 -3.075 -4.081 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.356 -3.905 -5.610 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.014 -2.136 -3.651 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.419 -3.016 -7.502 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -9.631 -0.596 -4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.044 -1.483 -8.526 1.00 0.00 H new ATOM 0 HH TYR A 50 -9.719 -0.067 -8.199 1.00 0.00 H new ATOM 476 N GLU A 51 -6.055 -6.611 -5.806 1.00 0.00 N ATOM 477 CA GLU A 51 -6.218 -7.622 -6.840 1.00 0.00 C ATOM 478 C GLU A 51 -6.912 -8.882 -6.311 1.00 0.00 C ATOM 479 O GLU A 51 -7.623 -9.559 -7.053 1.00 0.00 O ATOM 480 CB GLU A 51 -4.853 -7.977 -7.416 1.00 0.00 C ATOM 481 CG GLU A 51 -4.063 -6.754 -7.855 1.00 0.00 C ATOM 482 CD GLU A 51 -2.708 -7.097 -8.432 1.00 0.00 C ATOM 483 OE1 GLU A 51 -1.931 -7.805 -7.762 1.00 0.00 O ATOM 484 OE2 GLU A 51 -2.406 -6.638 -9.557 1.00 0.00 O ATOM 0 H GLU A 51 -5.100 -6.523 -5.459 1.00 0.00 H new ATOM 0 HA GLU A 51 -6.857 -7.207 -7.620 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.280 -8.525 -6.668 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.985 -8.644 -8.268 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.639 -6.205 -8.599 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.930 -6.090 -7.001 1.00 0.00 H new ATOM 491 N MET A 52 -6.707 -9.185 -5.028 1.00 0.00 N ATOM 492 CA MET A 52 -7.246 -10.410 -4.417 1.00 0.00 C ATOM 493 C MET A 52 -8.761 -10.470 -4.533 1.00 0.00 C ATOM 494 O MET A 52 -9.320 -11.421 -5.077 1.00 0.00 O ATOM 495 CB MET A 52 -6.888 -10.495 -2.929 1.00 0.00 C ATOM 496 CG MET A 52 -5.406 -10.614 -2.623 1.00 0.00 C ATOM 497 SD MET A 52 -4.682 -12.144 -3.248 1.00 0.00 S ATOM 498 CE MET A 52 -5.636 -13.373 -2.356 1.00 0.00 C ATOM 0 H MET A 52 -6.171 -8.600 -4.387 1.00 0.00 H new ATOM 0 HA MET A 52 -6.798 -11.243 -4.958 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.275 -9.608 -2.428 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.401 -11.354 -2.497 1.00 0.00 H new ATOM 0 HG2 MET A 52 -4.881 -9.764 -3.059 1.00 0.00 H new ATOM 0 HG3 MET A 52 -5.257 -10.561 -1.544 1.00 0.00 H new ATOM 0 HE1 MET A 52 -5.088 -14.315 -2.336 1.00 0.00 H new ATOM 0 HE2 MET A 52 -5.806 -13.031 -1.335 1.00 0.00 H new ATOM 0 HE3 MET A 52 -6.594 -13.521 -2.854 1.00 0.00 H new ATOM 508 N CYS A 53 -9.421 -9.444 -4.018 1.00 0.00 N ATOM 509 CA CYS A 53 -10.873 -9.446 -3.923 1.00 0.00 C ATOM 510 C CYS A 53 -11.497 -8.681 -5.087 1.00 0.00 C ATOM 511 O CYS A 53 -12.715 -8.537 -5.160 1.00 0.00 O ATOM 512 CB CYS A 53 -11.306 -8.841 -2.585 1.00 0.00 C ATOM 513 SG CYS A 53 -13.078 -8.972 -2.244 1.00 0.00 S ATOM 0 H CYS A 53 -8.975 -8.600 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 53 -11.224 -10.476 -3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -10.757 -9.334 -1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.022 -7.789 -2.567 1.00 0.00 H new ATOM 0 HG CYS A 53 -13.735 -8.991 -3.365 1.00 0.00 H new ATOM 519 N ASP A 54 -10.644 -8.214 -5.995 1.00 0.00 N ATOM 520 CA ASP A 54 -11.067 -7.440 -7.164 1.00 0.00 C ATOM 521 C ASP A 54 -11.631 -6.080 -6.767 1.00 0.00 C ATOM 522 O ASP A 54 -12.844 -5.902 -6.636 1.00 0.00 O ATOM 523 CB ASP A 54 -12.083 -8.210 -8.017 1.00 0.00 C ATOM 524 CG ASP A 54 -12.554 -7.407 -9.218 1.00 0.00 C ATOM 525 OD1 ASP A 54 -11.754 -7.199 -10.151 1.00 0.00 O ATOM 526 OD2 ASP A 54 -13.722 -6.970 -9.234 1.00 0.00 O ATOM 0 H ASP A 54 -9.636 -8.361 -5.943 1.00 0.00 H new ATOM 0 HA ASP A 54 -10.175 -7.274 -7.767 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.634 -9.142 -8.360 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.942 -8.477 -7.402 1.00 0.00 H new ATOM 531 N ARG A 55 -10.723 -5.143 -6.513 1.00 0.00 N ATOM 532 CA ARG A 55 -11.056 -3.725 -6.375 1.00 0.00 C ATOM 533 C ARG A 55 -11.972 -3.421 -5.186 1.00 0.00 C ATOM 534 O ARG A 55 -12.525 -2.325 -5.089 1.00 0.00 O ATOM 535 CB ARG A 55 -11.668 -3.230 -7.673 1.00 0.00 C ATOM 536 CG ARG A 55 -10.672 -3.287 -8.813 1.00 0.00 C ATOM 537 CD ARG A 55 -11.346 -3.220 -10.156 1.00 0.00 C ATOM 538 NE ARG A 55 -11.830 -1.882 -10.485 1.00 0.00 N ATOM 539 CZ ARG A 55 -13.006 -1.639 -11.060 1.00 0.00 C ATOM 540 NH1 ARG A 55 -13.845 -2.635 -11.317 1.00 0.00 N ATOM 541 NH2 ARG A 55 -13.346 -0.399 -11.381 1.00 0.00 N ATOM 0 H ARG A 55 -9.730 -5.345 -6.396 1.00 0.00 H new ATOM 0 HA ARG A 55 -10.128 -3.192 -6.168 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.540 -3.836 -7.920 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.017 -2.206 -7.544 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.967 -2.461 -8.720 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.094 -4.209 -8.743 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.645 -3.546 -10.925 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.184 -3.917 -10.171 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.232 -1.087 -10.261 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.590 -3.592 -11.074 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.745 -2.443 -11.758 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.706 0.372 -11.188 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -14.247 -0.215 -11.821 1.00 0.00 H new ATOM 555 N ASN A 56 -12.123 -4.374 -4.276 1.00 0.00 N ATOM 556 CA ASN A 56 -12.920 -4.149 -3.072 1.00 0.00 C ATOM 557 C ASN A 56 -12.096 -3.446 -2.002 1.00 0.00 C ATOM 558 O ASN A 56 -11.155 -4.016 -1.442 1.00 0.00 O ATOM 559 CB ASN A 56 -13.494 -5.458 -2.518 1.00 0.00 C ATOM 560 CG ASN A 56 -14.682 -5.962 -3.314 1.00 0.00 C ATOM 561 OD1 ASN A 56 -15.872 -5.522 -2.945 1.00 0.00 O flip ATOM 562 ND2 ASN A 56 -14.534 -6.744 -4.246 1.00 0.00 N flip ATOM 0 H ASN A 56 -11.709 -5.304 -4.345 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.756 -3.508 -3.354 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -12.714 -6.219 -2.516 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -13.795 -5.308 -1.481 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -13.599 -7.062 -4.502 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -15.346 -7.077 -4.766 1.00 0.00 H new ATOM 569 N VAL A 57 -12.466 -2.204 -1.718 1.00 0.00 N ATOM 570 CA VAL A 57 -11.753 -1.380 -0.748 1.00 0.00 C ATOM 571 C VAL A 57 -11.869 -1.972 0.655 1.00 0.00 C ATOM 572 O VAL A 57 -10.924 -1.919 1.447 1.00 0.00 O ATOM 573 CB VAL A 57 -12.298 0.067 -0.741 1.00 0.00 C ATOM 574 CG1 VAL A 57 -11.539 0.936 0.251 1.00 0.00 C ATOM 575 CG2 VAL A 57 -12.232 0.669 -2.136 1.00 0.00 C ATOM 0 H VAL A 57 -13.265 -1.740 -2.151 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.704 -1.361 -1.043 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.341 0.031 -0.426 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -11.945 1.948 0.233 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -11.644 0.520 1.253 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.484 0.963 -0.022 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -12.620 1.687 -2.112 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.197 0.683 -2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -12.832 0.069 -2.820 1.00 0.00 H new ATOM 585 N SER A 58 -13.028 -2.556 0.945 1.00 0.00 N ATOM 586 CA SER A 58 -13.297 -3.135 2.255 1.00 0.00 C ATOM 587 C SER A 58 -12.298 -4.247 2.584 1.00 0.00 C ATOM 588 O SER A 58 -11.683 -4.238 3.654 1.00 0.00 O ATOM 589 CB SER A 58 -14.722 -3.682 2.302 1.00 0.00 C ATOM 590 OG SER A 58 -15.653 -2.709 1.851 1.00 0.00 O ATOM 0 H SER A 58 -13.800 -2.640 0.284 1.00 0.00 H new ATOM 0 HA SER A 58 -13.187 -2.349 3.002 1.00 0.00 H new ATOM 0 HB2 SER A 58 -14.794 -4.575 1.681 1.00 0.00 H new ATOM 0 HB3 SER A 58 -14.968 -3.981 3.321 1.00 0.00 H new ATOM 0 HG SER A 58 -16.559 -3.081 1.888 1.00 0.00 H new ATOM 596 N GLU A 59 -12.124 -5.185 1.653 1.00 0.00 N ATOM 597 CA GLU A 59 -11.220 -6.307 1.870 1.00 0.00 C ATOM 598 C GLU A 59 -9.782 -5.822 1.886 1.00 0.00 C ATOM 599 O GLU A 59 -8.962 -6.308 2.666 1.00 0.00 O ATOM 600 CB GLU A 59 -11.398 -7.373 0.785 1.00 0.00 C ATOM 601 CG GLU A 59 -10.590 -8.642 1.027 1.00 0.00 C ATOM 602 CD GLU A 59 -11.118 -9.444 2.196 1.00 0.00 C ATOM 603 OE1 GLU A 59 -11.986 -10.315 1.980 1.00 0.00 O ATOM 604 OE2 GLU A 59 -10.663 -9.222 3.336 1.00 0.00 O ATOM 0 H GLU A 59 -12.595 -5.188 0.748 1.00 0.00 H new ATOM 0 HA GLU A 59 -11.460 -6.755 2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -12.454 -7.634 0.716 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -11.111 -6.949 -0.177 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -10.608 -9.259 0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -9.549 -8.378 1.211 1.00 0.00 H new ATOM 611 N THR A 60 -9.482 -4.856 1.025 1.00 0.00 N ATOM 612 CA THR A 60 -8.162 -4.269 0.997 1.00 0.00 C ATOM 613 C THR A 60 -7.798 -3.766 2.381 1.00 0.00 C ATOM 614 O THR A 60 -6.818 -4.207 2.965 1.00 0.00 O ATOM 615 CB THR A 60 -8.053 -3.114 -0.017 1.00 0.00 C ATOM 616 OG1 THR A 60 -8.480 -3.561 -1.313 1.00 0.00 O ATOM 617 CG2 THR A 60 -6.615 -2.610 -0.100 1.00 0.00 C ATOM 0 H THR A 60 -10.136 -4.470 0.344 1.00 0.00 H new ATOM 0 HA THR A 60 -7.467 -5.047 0.681 1.00 0.00 H new ATOM 0 HB THR A 60 -8.694 -2.298 0.317 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.459 -3.604 -1.338 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.556 -1.794 -0.821 1.00 0.00 H new ATOM 0 HG22 THR A 60 -6.298 -2.252 0.879 1.00 0.00 H new ATOM 0 HG23 THR A 60 -5.962 -3.423 -0.418 1.00 0.00 H new ATOM 625 N ALA A 61 -8.638 -2.896 2.923 1.00 0.00 N ATOM 626 CA ALA A 61 -8.391 -2.289 4.222 1.00 0.00 C ATOM 627 C ALA A 61 -8.206 -3.347 5.313 1.00 0.00 C ATOM 628 O ALA A 61 -7.420 -3.163 6.242 1.00 0.00 O ATOM 629 CB ALA A 61 -9.542 -1.364 4.575 1.00 0.00 C ATOM 0 H ALA A 61 -9.504 -2.593 2.478 1.00 0.00 H new ATOM 0 HA ALA A 61 -7.465 -1.717 4.162 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.358 -0.909 5.548 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.626 -0.583 3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.470 -1.935 4.611 1.00 0.00 H new ATOM 635 N ARG A 62 -8.922 -4.458 5.182 1.00 0.00 N ATOM 636 CA ARG A 62 -8.825 -5.559 6.134 1.00 0.00 C ATOM 637 C ARG A 62 -7.440 -6.205 6.076 1.00 0.00 C ATOM 638 O ARG A 62 -6.933 -6.720 7.074 1.00 0.00 O ATOM 639 CB ARG A 62 -9.900 -6.602 5.821 1.00 0.00 C ATOM 640 CG ARG A 62 -10.001 -7.720 6.846 1.00 0.00 C ATOM 641 CD ARG A 62 -10.477 -7.202 8.193 1.00 0.00 C ATOM 642 NE ARG A 62 -10.787 -8.293 9.111 1.00 0.00 N ATOM 643 CZ ARG A 62 -11.907 -8.366 9.821 1.00 0.00 C ATOM 644 NH1 ARG A 62 -12.807 -7.397 9.733 1.00 0.00 N ATOM 645 NH2 ARG A 62 -12.137 -9.410 10.609 1.00 0.00 N ATOM 0 H ARG A 62 -9.581 -4.621 4.420 1.00 0.00 H new ATOM 0 HA ARG A 62 -8.978 -5.167 7.139 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -10.866 -6.102 5.749 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -9.694 -7.038 4.844 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -10.690 -8.484 6.485 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -9.028 -8.197 6.962 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -9.708 -6.565 8.631 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -11.362 -6.582 8.052 1.00 0.00 H new ATOM 0 HE ARG A 62 -10.104 -9.043 9.213 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -12.638 -6.598 9.121 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.668 -7.450 10.277 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.451 -10.162 10.672 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.999 -9.459 11.151 1.00 0.00 H new ATOM 659 N ARG A 63 -6.835 -6.162 4.899 1.00 0.00 N ATOM 660 CA ARG A 63 -5.532 -6.765 4.672 1.00 0.00 C ATOM 661 C ARG A 63 -4.425 -5.942 5.330 1.00 0.00 C ATOM 662 O ARG A 63 -3.616 -6.466 6.092 1.00 0.00 O ATOM 663 CB ARG A 63 -5.267 -6.850 3.171 1.00 0.00 C ATOM 664 CG ARG A 63 -4.434 -8.038 2.740 1.00 0.00 C ATOM 665 CD ARG A 63 -5.270 -9.301 2.702 1.00 0.00 C ATOM 666 NE ARG A 63 -4.683 -10.327 1.844 1.00 0.00 N ATOM 667 CZ ARG A 63 -4.650 -11.624 2.156 1.00 0.00 C ATOM 668 NH1 ARG A 63 -5.141 -12.047 3.316 1.00 0.00 N ATOM 669 NH2 ARG A 63 -4.130 -12.498 1.303 1.00 0.00 N ATOM 0 H ARG A 63 -7.233 -5.709 4.076 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.534 -7.762 5.112 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.223 -6.886 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -4.764 -5.937 2.853 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -4.008 -7.850 1.755 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -3.599 -8.171 3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -5.378 -9.694 3.713 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -6.271 -9.061 2.345 1.00 0.00 H new ATOM 0 HE ARG A 63 -4.275 -10.035 0.956 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -5.545 -11.379 3.972 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -5.113 -13.039 3.550 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -3.756 -12.178 0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.104 -13.490 1.541 1.00 0.00 H new ATOM 683 N LEU A 64 -4.393 -4.649 5.020 1.00 0.00 N ATOM 684 CA LEU A 64 -3.325 -3.762 5.500 1.00 0.00 C ATOM 685 C LEU A 64 -3.684 -3.173 6.864 1.00 0.00 C ATOM 686 O LEU A 64 -3.028 -2.248 7.341 1.00 0.00 O ATOM 687 CB LEU A 64 -2.955 -2.632 4.480 1.00 0.00 C ATOM 688 CG LEU A 64 -3.977 -2.287 3.375 1.00 0.00 C ATOM 689 CD1 LEU A 64 -4.127 -3.430 2.391 1.00 0.00 C ATOM 690 CD2 LEU A 64 -5.294 -1.876 3.997 1.00 0.00 C ATOM 0 H LEU A 64 -5.092 -4.187 4.439 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.433 -4.380 5.605 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -2.757 -1.722 5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.021 -2.914 3.994 1.00 0.00 H new ATOM 0 HG LEU A 64 -3.607 -1.438 2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.853 -3.158 1.625 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.165 -3.635 1.922 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -4.472 -4.320 2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -6.008 -1.635 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -5.683 -2.696 4.601 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -5.141 -1.001 4.629 1.00 0.00 H new ATOM 702 N ASN A 65 -4.728 -3.734 7.481 1.00 0.00 N ATOM 703 CA ASN A 65 -5.123 -3.395 8.853 1.00 0.00 C ATOM 704 C ASN A 65 -5.442 -1.904 8.972 1.00 0.00 C ATOM 705 O ASN A 65 -5.168 -1.260 9.986 1.00 0.00 O ATOM 706 CB ASN A 65 -4.005 -3.796 9.828 1.00 0.00 C ATOM 707 CG ASN A 65 -4.512 -4.044 11.237 1.00 0.00 C ATOM 708 OD1 ASN A 65 -4.874 -5.169 11.592 1.00 0.00 O ATOM 709 ND2 ASN A 65 -4.539 -3.004 12.049 1.00 0.00 N ATOM 0 H ASN A 65 -5.324 -4.437 7.044 1.00 0.00 H new ATOM 0 HA ASN A 65 -6.027 -3.949 9.108 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -3.514 -4.697 9.460 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.251 -3.009 9.852 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -4.868 -3.114 13.008 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -4.231 -2.090 11.717 1.00 0.00 H new ATOM 716 N MET A 66 -6.060 -1.372 7.933 1.00 0.00 N ATOM 717 CA MET A 66 -6.341 0.050 7.850 1.00 0.00 C ATOM 718 C MET A 66 -7.827 0.332 7.915 1.00 0.00 C ATOM 719 O MET A 66 -8.665 -0.561 7.766 1.00 0.00 O ATOM 720 CB MET A 66 -5.763 0.618 6.557 1.00 0.00 C ATOM 721 CG MET A 66 -4.358 1.174 6.704 1.00 0.00 C ATOM 722 SD MET A 66 -3.435 1.146 5.155 1.00 0.00 S ATOM 723 CE MET A 66 -4.644 1.817 4.020 1.00 0.00 C ATOM 0 H MET A 66 -6.380 -1.910 7.127 1.00 0.00 H new ATOM 0 HA MET A 66 -5.872 0.533 8.707 1.00 0.00 H new ATOM 0 HB2 MET A 66 -5.756 -0.165 5.799 1.00 0.00 H new ATOM 0 HB3 MET A 66 -6.420 1.408 6.193 1.00 0.00 H new ATOM 0 HG2 MET A 66 -4.413 2.199 7.071 1.00 0.00 H new ATOM 0 HG3 MET A 66 -3.819 0.595 7.454 1.00 0.00 H new ATOM 0 HE1 MET A 66 -4.163 2.044 3.068 1.00 0.00 H new ATOM 0 HE2 MET A 66 -5.438 1.087 3.861 1.00 0.00 H new ATOM 0 HE3 MET A 66 -5.069 2.729 4.438 1.00 0.00 H new ATOM 733 N HIS A 67 -8.134 1.591 8.145 1.00 0.00 N ATOM 734 CA HIS A 67 -9.501 2.060 8.190 1.00 0.00 C ATOM 735 C HIS A 67 -9.979 2.316 6.759 1.00 0.00 C ATOM 736 O HIS A 67 -9.161 2.574 5.873 1.00 0.00 O ATOM 737 CB HIS A 67 -9.545 3.332 9.040 1.00 0.00 C ATOM 738 CG HIS A 67 -10.904 3.708 9.540 1.00 0.00 C ATOM 739 ND1 HIS A 67 -11.491 3.116 10.636 1.00 0.00 N ATOM 740 CD2 HIS A 67 -11.787 4.632 9.098 1.00 0.00 C ATOM 741 CE1 HIS A 67 -12.676 3.657 10.846 1.00 0.00 C ATOM 742 NE2 HIS A 67 -12.880 4.581 9.926 1.00 0.00 N ATOM 0 H HIS A 67 -7.439 2.320 8.307 1.00 0.00 H new ATOM 0 HA HIS A 67 -10.164 1.321 8.640 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -8.882 3.203 9.895 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -9.149 4.159 8.451 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -11.656 5.288 8.250 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -13.362 3.389 11.636 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -13.714 5.162 9.844 1.00 0.00 H new ATOM 751 N ARG A 68 -11.284 2.225 6.527 1.00 0.00 N ATOM 752 CA ARG A 68 -11.835 2.345 5.174 1.00 0.00 C ATOM 753 C ARG A 68 -11.415 3.664 4.516 1.00 0.00 C ATOM 754 O ARG A 68 -10.968 3.678 3.366 1.00 0.00 O ATOM 755 CB ARG A 68 -13.360 2.243 5.206 1.00 0.00 C ATOM 756 CG ARG A 68 -13.940 1.415 4.074 1.00 0.00 C ATOM 757 CD ARG A 68 -13.730 -0.073 4.318 1.00 0.00 C ATOM 758 NE ARG A 68 -14.432 -0.525 5.521 1.00 0.00 N ATOM 759 CZ ARG A 68 -14.173 -1.665 6.162 1.00 0.00 C ATOM 760 NH1 ARG A 68 -13.205 -2.469 5.738 1.00 0.00 N ATOM 761 NH2 ARG A 68 -14.882 -1.992 7.237 1.00 0.00 N ATOM 0 H ARG A 68 -11.982 2.069 7.254 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.434 1.524 4.580 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -13.666 1.807 6.157 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.783 3.247 5.164 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -15.005 1.624 3.976 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -13.471 1.702 3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -14.084 -0.638 3.455 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -12.664 -0.279 4.418 1.00 0.00 H new ATOM 0 HE ARG A 68 -15.169 0.073 5.894 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -12.655 -2.216 4.917 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -13.012 -3.340 6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -15.621 -1.372 7.569 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -14.687 -2.863 7.731 1.00 0.00 H new ATOM 775 N ARG A 69 -11.556 4.767 5.251 1.00 0.00 N ATOM 776 CA ARG A 69 -11.166 6.084 4.741 1.00 0.00 C ATOM 777 C ARG A 69 -9.661 6.162 4.486 1.00 0.00 C ATOM 778 O ARG A 69 -9.216 6.868 3.575 1.00 0.00 O ATOM 779 CB ARG A 69 -11.593 7.195 5.706 1.00 0.00 C ATOM 780 CG ARG A 69 -13.097 7.337 5.832 1.00 0.00 C ATOM 781 CD ARG A 69 -13.475 8.609 6.568 1.00 0.00 C ATOM 782 NE ARG A 69 -14.919 8.712 6.790 1.00 0.00 N ATOM 783 CZ ARG A 69 -15.562 9.859 7.013 1.00 0.00 C ATOM 784 NH1 ARG A 69 -14.903 11.010 6.989 1.00 0.00 N ATOM 785 NH2 ARG A 69 -16.867 9.853 7.266 1.00 0.00 N ATOM 0 H ARG A 69 -11.936 4.777 6.198 1.00 0.00 H new ATOM 0 HA ARG A 69 -11.681 6.228 3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -11.171 6.993 6.690 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -11.173 8.142 5.367 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.548 7.342 4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.502 6.475 6.362 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -12.959 8.639 7.528 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -13.135 9.472 5.996 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.468 7.852 6.773 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -13.901 11.020 6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -15.398 11.885 7.160 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.378 8.970 7.290 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -17.357 10.731 7.436 1.00 0.00 H new ATOM 799 N THR A 70 -8.885 5.432 5.287 1.00 0.00 N ATOM 800 CA THR A 70 -7.435 5.358 5.114 1.00 0.00 C ATOM 801 C THR A 70 -7.097 4.793 3.743 1.00 0.00 C ATOM 802 O THR A 70 -6.315 5.380 2.996 1.00 0.00 O ATOM 803 CB THR A 70 -6.791 4.486 6.208 1.00 0.00 C ATOM 804 OG1 THR A 70 -7.355 4.824 7.481 1.00 0.00 O ATOM 805 CG2 THR A 70 -5.284 4.690 6.250 1.00 0.00 C ATOM 0 H THR A 70 -9.240 4.880 6.068 1.00 0.00 H new ATOM 0 HA THR A 70 -7.035 6.368 5.197 1.00 0.00 H new ATOM 0 HB THR A 70 -6.991 3.439 5.978 1.00 0.00 H new ATOM 0 HG1 THR A 70 -6.947 4.268 8.178 1.00 0.00 H new ATOM 0 HG21 THR A 70 -4.854 4.063 7.031 1.00 0.00 H new ATOM 0 HG22 THR A 70 -4.853 4.417 5.287 1.00 0.00 H new ATOM 0 HG23 THR A 70 -5.064 5.736 6.463 1.00 0.00 H new ATOM 813 N LEU A 71 -7.722 3.671 3.410 1.00 0.00 N ATOM 814 CA LEU A 71 -7.524 3.034 2.115 1.00 0.00 C ATOM 815 C LEU A 71 -7.937 3.991 1.004 1.00 0.00 C ATOM 816 O LEU A 71 -7.205 4.189 0.042 1.00 0.00 O ATOM 817 CB LEU A 71 -8.363 1.750 2.037 1.00 0.00 C ATOM 818 CG LEU A 71 -7.810 0.622 1.155 1.00 0.00 C ATOM 819 CD1 LEU A 71 -7.670 1.059 -0.299 1.00 0.00 C ATOM 820 CD2 LEU A 71 -6.482 0.136 1.705 1.00 0.00 C ATOM 0 H LEU A 71 -8.374 3.181 4.023 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.471 2.781 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -8.488 1.362 3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -9.356 2.013 1.672 1.00 0.00 H new ATOM 0 HG LEU A 71 -8.523 -0.202 1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -7.276 0.233 -0.891 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.646 1.350 -0.687 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.988 1.907 -0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.097 -0.664 1.073 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.770 0.961 1.719 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -6.623 -0.239 2.719 1.00 0.00 H new ATOM 832 N GLN A 72 -9.099 4.607 1.178 1.00 0.00 N ATOM 833 CA GLN A 72 -9.698 5.456 0.148 1.00 0.00 C ATOM 834 C GLN A 72 -8.767 6.601 -0.240 1.00 0.00 C ATOM 835 O GLN A 72 -8.525 6.827 -1.419 1.00 0.00 O ATOM 836 CB GLN A 72 -11.040 6.018 0.628 1.00 0.00 C ATOM 837 CG GLN A 72 -11.770 6.835 -0.429 1.00 0.00 C ATOM 838 CD GLN A 72 -12.225 5.991 -1.606 1.00 0.00 C ATOM 839 OE1 GLN A 72 -12.574 4.822 -1.449 1.00 0.00 O ATOM 840 NE2 GLN A 72 -12.222 6.577 -2.793 1.00 0.00 N ATOM 0 H GLN A 72 -9.653 4.535 2.031 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.864 4.836 -0.733 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -11.679 5.193 0.943 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -10.870 6.642 1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -12.636 7.318 0.024 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.114 7.628 -0.787 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -11.925 7.549 -2.881 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -12.516 6.057 -3.619 1.00 0.00 H new ATOM 849 N ARG A 73 -8.237 7.306 0.752 1.00 0.00 N ATOM 850 CA ARG A 73 -7.355 8.438 0.486 1.00 0.00 C ATOM 851 C ARG A 73 -6.091 7.977 -0.222 1.00 0.00 C ATOM 852 O ARG A 73 -5.701 8.531 -1.246 1.00 0.00 O ATOM 853 CB ARG A 73 -6.980 9.152 1.786 1.00 0.00 C ATOM 854 CG ARG A 73 -6.061 10.340 1.573 1.00 0.00 C ATOM 855 CD ARG A 73 -6.763 11.455 0.815 1.00 0.00 C ATOM 856 NE ARG A 73 -7.946 11.948 1.525 1.00 0.00 N ATOM 857 CZ ARG A 73 -8.813 12.818 1.008 1.00 0.00 C ATOM 858 NH1 ARG A 73 -8.642 13.279 -0.224 1.00 0.00 N ATOM 859 NH2 ARG A 73 -9.852 13.225 1.727 1.00 0.00 N ATOM 0 H ARG A 73 -8.400 7.117 1.741 1.00 0.00 H new ATOM 0 HA ARG A 73 -7.892 9.134 -0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -7.890 9.489 2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -6.495 8.442 2.456 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -5.718 10.714 2.538 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -5.176 10.023 1.021 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -6.067 12.279 0.657 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -7.057 11.093 -0.170 1.00 0.00 H new ATOM 0 HE ARG A 73 -8.116 11.605 2.471 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -7.845 12.968 -0.779 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -9.308 13.945 -0.616 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -9.986 12.872 2.674 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -10.516 13.891 1.332 1.00 0.00 H new ATOM 873 N ILE A 74 -5.467 6.955 0.339 1.00 0.00 N ATOM 874 CA ILE A 74 -4.245 6.386 -0.209 1.00 0.00 C ATOM 875 C ILE A 74 -4.466 5.890 -1.635 1.00 0.00 C ATOM 876 O ILE A 74 -3.719 6.239 -2.552 1.00 0.00 O ATOM 877 CB ILE A 74 -3.776 5.229 0.696 1.00 0.00 C ATOM 878 CG1 ILE A 74 -3.280 5.795 2.026 1.00 0.00 C ATOM 879 CG2 ILE A 74 -2.705 4.380 0.026 1.00 0.00 C ATOM 880 CD1 ILE A 74 -3.211 4.765 3.124 1.00 0.00 C ATOM 0 H ILE A 74 -5.793 6.495 1.189 1.00 0.00 H new ATOM 0 HA ILE A 74 -3.477 7.159 -0.242 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.624 4.570 0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -2.291 6.229 1.882 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -3.941 6.604 2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -2.404 3.577 0.699 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -3.103 3.952 -0.894 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.841 5.002 -0.207 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -2.851 5.233 4.040 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -4.204 4.348 3.295 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -2.528 3.967 2.832 1.00 0.00 H new ATOM 892 N LEU A 75 -5.519 5.107 -1.807 1.00 0.00 N ATOM 893 CA LEU A 75 -5.867 4.506 -3.087 1.00 0.00 C ATOM 894 C LEU A 75 -6.165 5.581 -4.133 1.00 0.00 C ATOM 895 O LEU A 75 -5.787 5.456 -5.298 1.00 0.00 O ATOM 896 CB LEU A 75 -7.095 3.611 -2.889 1.00 0.00 C ATOM 897 CG LEU A 75 -7.367 2.574 -3.975 1.00 0.00 C ATOM 898 CD1 LEU A 75 -6.267 1.524 -4.002 1.00 0.00 C ATOM 899 CD2 LEU A 75 -8.726 1.926 -3.753 1.00 0.00 C ATOM 0 H LEU A 75 -6.164 4.868 -1.054 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.025 3.915 -3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -6.986 3.088 -1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -7.973 4.251 -2.802 1.00 0.00 H new ATOM 0 HG LEU A 75 -7.377 3.077 -4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -6.480 0.794 -4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -5.310 2.005 -4.206 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -6.222 1.020 -3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.909 1.188 -4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -8.741 1.436 -2.780 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -9.503 2.690 -3.786 1.00 0.00 H new ATOM 911 N ALA A 76 -6.827 6.645 -3.699 1.00 0.00 N ATOM 912 CA ALA A 76 -7.271 7.706 -4.598 1.00 0.00 C ATOM 913 C ALA A 76 -6.146 8.688 -4.920 1.00 0.00 C ATOM 914 O ALA A 76 -6.213 9.430 -5.900 1.00 0.00 O ATOM 915 CB ALA A 76 -8.444 8.438 -3.969 1.00 0.00 C ATOM 0 H ALA A 76 -7.071 6.798 -2.721 1.00 0.00 H new ATOM 0 HA ALA A 76 -7.579 7.249 -5.538 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.779 9.231 -4.637 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.262 7.737 -3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -8.135 8.871 -3.018 1.00 0.00 H new ATOM 921 N LYS A 77 -5.110 8.673 -4.098 1.00 0.00 N ATOM 922 CA LYS A 77 -4.044 9.665 -4.178 1.00 0.00 C ATOM 923 C LYS A 77 -3.068 9.363 -5.313 1.00 0.00 C ATOM 924 O LYS A 77 -2.340 10.254 -5.755 1.00 0.00 O ATOM 925 CB LYS A 77 -3.316 9.725 -2.826 1.00 0.00 C ATOM 926 CG LYS A 77 -2.223 10.776 -2.741 1.00 0.00 C ATOM 927 CD LYS A 77 -0.861 10.209 -3.110 1.00 0.00 C ATOM 928 CE LYS A 77 0.156 11.327 -3.269 1.00 0.00 C ATOM 929 NZ LYS A 77 1.503 10.827 -3.641 1.00 0.00 N ATOM 0 H LYS A 77 -4.982 7.980 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 77 -4.486 10.636 -4.400 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -4.049 9.918 -2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -2.879 8.748 -2.620 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -2.464 11.605 -3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -2.186 11.180 -1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -0.529 9.514 -2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -0.936 9.643 -4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.192 12.023 -4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.225 11.885 -2.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 2.106 11.628 -3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 1.928 10.337 -2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 1.419 10.165 -4.439 1.00 0.00 H new ATOM 943 N ARG A 78 -3.089 8.126 -5.796 1.00 0.00 N ATOM 944 CA ARG A 78 -2.099 7.630 -6.758 1.00 0.00 C ATOM 945 C ARG A 78 -1.866 8.568 -7.941 1.00 0.00 C ATOM 946 O ARG A 78 -2.617 8.569 -8.916 1.00 0.00 O ATOM 947 CB ARG A 78 -2.504 6.263 -7.264 1.00 0.00 C ATOM 948 CG ARG A 78 -2.536 5.231 -6.165 1.00 0.00 C ATOM 949 CD ARG A 78 -2.806 3.848 -6.721 1.00 0.00 C ATOM 950 NE ARG A 78 -4.085 3.784 -7.433 1.00 0.00 N ATOM 951 CZ ARG A 78 -4.513 2.727 -8.125 1.00 0.00 C ATOM 952 NH1 ARG A 78 -3.779 1.623 -8.201 1.00 0.00 N ATOM 953 NH2 ARG A 78 -5.680 2.783 -8.751 1.00 0.00 N ATOM 0 H ARG A 78 -3.792 7.434 -5.534 1.00 0.00 H new ATOM 0 HA ARG A 78 -1.155 7.572 -6.217 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -3.488 6.327 -7.728 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.807 5.944 -8.039 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -1.585 5.233 -5.633 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -3.307 5.491 -5.440 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -2.000 3.565 -7.398 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -2.808 3.124 -5.907 1.00 0.00 H new ATOM 0 HE ARG A 78 -4.690 4.604 -7.397 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -2.877 1.577 -7.727 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -4.117 0.821 -8.733 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -6.245 3.631 -8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -6.013 1.978 -9.282 1.00 0.00 H new ATOM 967 N SER A 79 -0.817 9.366 -7.820 1.00 0.00 N ATOM 968 CA SER A 79 -0.359 10.264 -8.868 1.00 0.00 C ATOM 969 C SER A 79 1.081 10.673 -8.560 1.00 0.00 C ATOM 970 O SER A 79 1.550 10.455 -7.443 1.00 0.00 O ATOM 971 CB SER A 79 -1.259 11.510 -8.948 1.00 0.00 C ATOM 972 OG SER A 79 -2.586 11.163 -9.306 1.00 0.00 O ATOM 0 H SER A 79 -0.249 9.408 -6.974 1.00 0.00 H new ATOM 0 HA SER A 79 -0.406 9.755 -9.831 1.00 0.00 H new ATOM 0 HB2 SER A 79 -1.261 12.022 -7.986 1.00 0.00 H new ATOM 0 HB3 SER A 79 -0.853 12.208 -9.680 1.00 0.00 H new ATOM 0 HG SER A 79 -2.618 10.220 -9.570 1.00 0.00 H new ATOM 978 N PRO A 80 1.804 11.265 -9.523 1.00 0.00 N ATOM 979 CA PRO A 80 3.168 11.786 -9.299 1.00 0.00 C ATOM 980 C PRO A 80 3.164 13.056 -8.442 1.00 0.00 C ATOM 981 O PRO A 80 3.979 13.957 -8.632 1.00 0.00 O ATOM 982 CB PRO A 80 3.646 12.106 -10.716 1.00 0.00 C ATOM 983 CG PRO A 80 2.394 12.415 -11.454 1.00 0.00 C ATOM 984 CD PRO A 80 1.371 11.460 -10.919 1.00 0.00 C ATOM 0 HA PRO A 80 3.801 11.079 -8.764 1.00 0.00 H new ATOM 0 HB2 PRO A 80 4.334 12.952 -10.724 1.00 0.00 H new ATOM 0 HB3 PRO A 80 4.174 11.262 -11.160 1.00 0.00 H new ATOM 0 HG2 PRO A 80 2.088 13.449 -11.293 1.00 0.00 H new ATOM 0 HG3 PRO A 80 2.529 12.286 -12.528 1.00 0.00 H new ATOM 0 HD2 PRO A 80 0.364 11.873 -10.976 1.00 0.00 H new ATOM 0 HD3 PRO A 80 1.363 10.522 -11.475 1.00 0.00 H new ATOM 992 N ARG A 81 2.233 13.102 -7.506 1.00 0.00 N ATOM 993 CA ARG A 81 2.043 14.239 -6.625 1.00 0.00 C ATOM 994 C ARG A 81 2.820 14.027 -5.330 1.00 0.00 C ATOM 995 O ARG A 81 3.841 14.707 -5.124 1.00 0.00 O ATOM 996 CB ARG A 81 0.547 14.398 -6.333 1.00 0.00 C ATOM 997 CG ARG A 81 0.182 15.633 -5.531 1.00 0.00 C ATOM 998 CD ARG A 81 -1.327 15.745 -5.390 1.00 0.00 C ATOM 999 NE ARG A 81 -1.743 16.972 -4.716 1.00 0.00 N ATOM 1000 CZ ARG A 81 -2.940 17.536 -4.871 1.00 0.00 C ATOM 1001 NH1 ARG A 81 -3.830 17.013 -5.707 1.00 0.00 N ATOM 1002 NH2 ARG A 81 -3.246 18.635 -4.198 1.00 0.00 N ATOM 1003 OXT ARG A 81 2.415 13.154 -4.533 1.00 0.00 O ATOM 0 H ARG A 81 1.578 12.339 -7.335 1.00 0.00 H new ATOM 0 HA ARG A 81 2.414 15.145 -7.104 1.00 0.00 H new ATOM 0 HB2 ARG A 81 0.007 14.424 -7.280 1.00 0.00 H new ATOM 0 HB3 ARG A 81 0.201 13.516 -5.793 1.00 0.00 H new ATOM 0 HG2 ARG A 81 0.643 15.584 -4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 81 0.575 16.523 -6.022 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -1.784 15.706 -6.379 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -1.700 14.886 -4.833 1.00 0.00 H new ATOM 0 HE ARG A 81 -1.077 17.424 -4.089 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -3.599 16.172 -6.237 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -4.744 17.452 -5.819 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -2.565 19.049 -3.561 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -4.162 19.067 -4.316 1.00 0.00 H new TER 1017 ARG A 81