USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=13 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 -56:sc= 0.255 USER MOD Set 1.2: A 60 THR OG1 : rot 80:sc= 1.25 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN :FLIP amide:sc= 0 F(o=-0.72,f=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HE2:sc= -2.54! C(o=-2.5!,f=-2.7!) USER MOD Single : A 47 GLN : amide:sc= 0.148 K(o=0.15,f=-0.88) USER MOD Single : A 50 TYR OH : rot 30:sc= 0 USER MOD Single : A 52 MET CE :methyl -158:sc= -0.222 (180deg=-0.82) USER MOD Single : A 56 ASN : amide:sc= -0.39 K(o=-0.39,f=-13!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.19 K(o=-0.19,f=-2.7!) USER MOD Single : A 66 MET CE :methyl -178:sc= -1.74 (180deg=-1.79) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 THR OG1 : rot -170:sc= 0.00631 USER MOD Single : A 72 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 77 LYS NZ :NH3+ -158:sc= -0.0968 (180deg=-0.39) USER MOD Single : A 79 SER OG : rot 150:sc= 0.548 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 22.220 18.998 15.615 1.00 0.00 N ATOM 2 CA LEU A 22 22.706 18.370 16.864 1.00 0.00 C ATOM 3 C LEU A 22 22.262 16.913 16.941 1.00 0.00 C ATOM 4 O LEU A 22 21.139 16.576 16.549 1.00 0.00 O ATOM 5 CB LEU A 22 22.235 19.173 18.095 1.00 0.00 C ATOM 6 CG LEU A 22 20.749 19.557 18.138 1.00 0.00 C ATOM 7 CD1 LEU A 22 19.887 18.400 18.621 1.00 0.00 C ATOM 8 CD2 LEU A 22 20.546 20.775 19.027 1.00 0.00 C ATOM 0 HA LEU A 22 23.796 18.383 16.859 1.00 0.00 H new ATOM 0 HB2 LEU A 22 22.463 18.592 18.988 1.00 0.00 H new ATOM 0 HB3 LEU A 22 22.825 20.088 18.151 1.00 0.00 H new ATOM 0 HG LEU A 22 20.438 19.801 17.122 1.00 0.00 H new ATOM 0 HD11 LEU A 22 18.842 18.708 18.639 1.00 0.00 H new ATOM 0 HD12 LEU A 22 20.004 17.552 17.946 1.00 0.00 H new ATOM 0 HD13 LEU A 22 20.197 18.110 19.625 1.00 0.00 H new ATOM 0 HD21 LEU A 22 19.488 21.037 19.049 1.00 0.00 H new ATOM 0 HD22 LEU A 22 20.885 20.548 20.038 1.00 0.00 H new ATOM 0 HD23 LEU A 22 21.119 21.614 18.632 1.00 0.00 H new ATOM 22 N ALA A 23 23.170 16.055 17.412 1.00 0.00 N ATOM 23 CA ALA A 23 22.929 14.617 17.538 1.00 0.00 C ATOM 24 C ALA A 23 22.650 13.963 16.186 1.00 0.00 C ATOM 25 O ALA A 23 22.622 14.624 15.145 1.00 0.00 O ATOM 26 CB ALA A 23 21.787 14.333 18.505 1.00 0.00 C ATOM 0 H ALA A 23 24.100 16.341 17.719 1.00 0.00 H new ATOM 0 HA ALA A 23 23.843 14.179 17.938 1.00 0.00 H new ATOM 0 HB1 ALA A 23 21.631 13.257 18.578 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.036 14.731 19.489 1.00 0.00 H new ATOM 0 HB3 ALA A 23 20.876 14.808 18.141 1.00 0.00 H new ATOM 32 N LYS A 24 22.469 12.654 16.212 1.00 0.00 N ATOM 33 CA LYS A 24 22.128 11.893 15.021 1.00 0.00 C ATOM 34 C LYS A 24 21.032 10.893 15.363 1.00 0.00 C ATOM 35 O LYS A 24 20.356 11.031 16.387 1.00 0.00 O ATOM 36 CB LYS A 24 23.354 11.159 14.464 1.00 0.00 C ATOM 37 CG LYS A 24 24.466 12.077 13.982 1.00 0.00 C ATOM 38 CD LYS A 24 25.569 11.296 13.284 1.00 0.00 C ATOM 39 CE LYS A 24 25.073 10.662 11.990 1.00 0.00 C ATOM 40 NZ LYS A 24 26.137 9.881 11.307 1.00 0.00 N ATOM 0 H LYS A 24 22.554 12.089 17.057 1.00 0.00 H new ATOM 0 HA LYS A 24 21.774 12.582 14.254 1.00 0.00 H new ATOM 0 HB2 LYS A 24 23.751 10.501 15.237 1.00 0.00 H new ATOM 0 HB3 LYS A 24 23.038 10.524 13.636 1.00 0.00 H new ATOM 0 HG2 LYS A 24 24.055 12.820 13.298 1.00 0.00 H new ATOM 0 HG3 LYS A 24 24.884 12.621 14.829 1.00 0.00 H new ATOM 0 HD2 LYS A 24 26.405 11.961 13.067 1.00 0.00 H new ATOM 0 HD3 LYS A 24 25.944 10.519 13.951 1.00 0.00 H new ATOM 0 HE2 LYS A 24 24.228 10.009 12.207 1.00 0.00 H new ATOM 0 HE3 LYS A 24 24.710 11.442 11.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 25.757 9.467 10.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 26.934 10.508 11.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 26.466 9.120 11.935 1.00 0.00 H new ATOM 54 N GLY A 25 20.849 9.900 14.510 1.00 0.00 N ATOM 55 CA GLY A 25 19.862 8.881 14.764 1.00 0.00 C ATOM 56 C GLY A 25 18.458 9.389 14.549 1.00 0.00 C ATOM 57 O GLY A 25 18.047 9.637 13.414 1.00 0.00 O ATOM 0 H GLY A 25 21.371 9.783 13.642 1.00 0.00 H new ATOM 0 HA2 GLY A 25 20.044 8.029 14.109 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.965 8.523 15.788 1.00 0.00 H new ATOM 61 N GLU A 26 17.732 9.580 15.637 1.00 0.00 N ATOM 62 CA GLU A 26 16.342 10.001 15.553 1.00 0.00 C ATOM 63 C GLU A 26 16.225 11.513 15.708 1.00 0.00 C ATOM 64 O GLU A 26 15.154 12.085 15.523 1.00 0.00 O ATOM 65 CB GLU A 26 15.497 9.283 16.610 1.00 0.00 C ATOM 66 CG GLU A 26 15.913 9.572 18.042 1.00 0.00 C ATOM 67 CD GLU A 26 15.055 8.835 19.048 1.00 0.00 C ATOM 68 OE1 GLU A 26 13.830 9.081 19.086 1.00 0.00 O ATOM 69 OE2 GLU A 26 15.598 8.000 19.806 1.00 0.00 O ATOM 0 H GLU A 26 18.080 9.451 16.587 1.00 0.00 H new ATOM 0 HA GLU A 26 15.963 9.730 14.568 1.00 0.00 H new ATOM 0 HB2 GLU A 26 14.454 9.571 16.482 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.555 8.208 16.437 1.00 0.00 H new ATOM 0 HG2 GLU A 26 16.956 9.288 18.180 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.848 10.644 18.228 1.00 0.00 H new ATOM 76 N SER A 27 17.338 12.159 16.032 1.00 0.00 N ATOM 77 CA SER A 27 17.355 13.605 16.187 1.00 0.00 C ATOM 78 C SER A 27 17.456 14.296 14.830 1.00 0.00 C ATOM 79 O SER A 27 17.204 15.496 14.715 1.00 0.00 O ATOM 80 CB SER A 27 18.519 14.027 17.083 1.00 0.00 C ATOM 81 OG SER A 27 18.392 13.465 18.378 1.00 0.00 O ATOM 0 H SER A 27 18.237 11.705 16.192 1.00 0.00 H new ATOM 0 HA SER A 27 16.419 13.909 16.656 1.00 0.00 H new ATOM 0 HB2 SER A 27 19.461 13.710 16.636 1.00 0.00 H new ATOM 0 HB3 SER A 27 18.551 15.114 17.156 1.00 0.00 H new ATOM 0 HG SER A 27 19.149 13.747 18.933 1.00 0.00 H new ATOM 87 N LEU A 28 17.816 13.535 13.807 1.00 0.00 N ATOM 88 CA LEU A 28 17.923 14.071 12.461 1.00 0.00 C ATOM 89 C LEU A 28 17.200 13.138 11.489 1.00 0.00 C ATOM 90 O LEU A 28 17.753 12.115 11.077 1.00 0.00 O ATOM 91 CB LEU A 28 19.399 14.237 12.076 1.00 0.00 C ATOM 92 CG LEU A 28 19.703 15.312 11.025 1.00 0.00 C ATOM 93 CD1 LEU A 28 21.204 15.504 10.892 1.00 0.00 C ATOM 94 CD2 LEU A 28 19.098 14.955 9.675 1.00 0.00 C ATOM 0 H LEU A 28 18.039 12.543 13.885 1.00 0.00 H new ATOM 0 HA LEU A 28 17.454 15.054 12.416 1.00 0.00 H new ATOM 0 HB2 LEU A 28 19.965 14.469 12.978 1.00 0.00 H new ATOM 0 HB3 LEU A 28 19.767 13.280 11.705 1.00 0.00 H new ATOM 0 HG LEU A 28 19.250 16.246 11.359 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.408 16.269 10.143 1.00 0.00 H new ATOM 0 HD12 LEU A 28 21.617 15.816 11.851 1.00 0.00 H new ATOM 0 HD13 LEU A 28 21.665 14.565 10.586 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.332 15.737 8.953 1.00 0.00 H new ATOM 0 HD22 LEU A 28 19.512 14.007 9.330 1.00 0.00 H new ATOM 0 HD23 LEU A 28 18.016 14.864 9.774 1.00 0.00 H new ATOM 106 N PRO A 29 15.929 13.462 11.181 1.00 0.00 N ATOM 107 CA PRO A 29 15.071 12.718 10.261 1.00 0.00 C ATOM 108 C PRO A 29 15.806 12.043 9.101 1.00 0.00 C ATOM 109 O PRO A 29 16.474 12.704 8.298 1.00 0.00 O ATOM 110 CB PRO A 29 14.158 13.809 9.726 1.00 0.00 C ATOM 111 CG PRO A 29 13.976 14.742 10.873 1.00 0.00 C ATOM 112 CD PRO A 29 15.186 14.587 11.767 1.00 0.00 C ATOM 0 HA PRO A 29 14.578 11.889 10.768 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.604 14.315 8.870 1.00 0.00 H new ATOM 0 HB3 PRO A 29 13.204 13.400 9.393 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.885 15.770 10.523 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.061 14.509 11.418 1.00 0.00 H new ATOM 0 HD2 PRO A 29 15.788 15.496 11.783 1.00 0.00 H new ATOM 0 HD3 PRO A 29 14.896 14.379 12.797 1.00 0.00 H new ATOM 120 N PRO A 30 15.701 10.710 9.017 1.00 0.00 N ATOM 121 CA PRO A 30 16.239 9.932 7.911 1.00 0.00 C ATOM 122 C PRO A 30 15.264 9.873 6.736 1.00 0.00 C ATOM 123 O PRO A 30 14.074 9.607 6.921 1.00 0.00 O ATOM 124 CB PRO A 30 16.428 8.528 8.515 1.00 0.00 C ATOM 125 CG PRO A 30 15.923 8.609 9.924 1.00 0.00 C ATOM 126 CD PRO A 30 15.070 9.839 10.003 1.00 0.00 C ATOM 0 HA PRO A 30 17.158 10.363 7.513 1.00 0.00 H new ATOM 0 HB2 PRO A 30 15.875 7.781 7.945 1.00 0.00 H new ATOM 0 HB3 PRO A 30 17.477 8.233 8.494 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.346 7.720 10.181 1.00 0.00 H new ATOM 0 HG3 PRO A 30 16.752 8.666 10.630 1.00 0.00 H new ATOM 0 HD2 PRO A 30 14.029 9.630 9.756 1.00 0.00 H new ATOM 0 HD3 PRO A 30 15.079 10.278 11.001 1.00 0.00 H new ATOM 134 N PRO A 31 15.749 10.134 5.517 1.00 0.00 N ATOM 135 CA PRO A 31 14.938 10.034 4.296 1.00 0.00 C ATOM 136 C PRO A 31 14.548 8.582 3.996 1.00 0.00 C ATOM 137 O PRO A 31 15.011 7.660 4.672 1.00 0.00 O ATOM 138 CB PRO A 31 15.867 10.579 3.196 1.00 0.00 C ATOM 139 CG PRO A 31 16.970 11.276 3.916 1.00 0.00 C ATOM 140 CD PRO A 31 17.121 10.560 5.223 1.00 0.00 C ATOM 0 HA PRO A 31 13.999 10.581 4.378 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.253 9.772 2.573 1.00 0.00 H new ATOM 0 HB3 PRO A 31 15.334 11.264 2.536 1.00 0.00 H new ATOM 0 HG2 PRO A 31 17.896 11.241 3.342 1.00 0.00 H new ATOM 0 HG3 PRO A 31 16.732 12.328 4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.800 9.711 5.144 1.00 0.00 H new ATOM 0 HD3 PRO A 31 17.517 11.214 6.000 1.00 0.00 H new ATOM 148 N PRO A 32 13.683 8.352 2.990 1.00 0.00 N ATOM 149 CA PRO A 32 13.310 6.997 2.553 1.00 0.00 C ATOM 150 C PRO A 32 14.455 6.285 1.832 1.00 0.00 C ATOM 151 O PRO A 32 14.303 5.806 0.708 1.00 0.00 O ATOM 152 CB PRO A 32 12.148 7.239 1.594 1.00 0.00 C ATOM 153 CG PRO A 32 12.352 8.623 1.084 1.00 0.00 C ATOM 154 CD PRO A 32 12.977 9.390 2.215 1.00 0.00 C ATOM 0 HA PRO A 32 13.057 6.353 3.396 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.150 6.514 0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 32 11.189 7.143 2.103 1.00 0.00 H new ATOM 0 HG2 PRO A 32 12.999 8.625 0.206 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.405 9.072 0.783 1.00 0.00 H new ATOM 0 HD2 PRO A 32 13.663 10.154 1.850 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.225 9.899 2.818 1.00 0.00 H new ATOM 162 N GLU A 33 15.587 6.211 2.508 1.00 0.00 N ATOM 163 CA GLU A 33 16.802 5.611 1.964 1.00 0.00 C ATOM 164 C GLU A 33 16.599 4.130 1.664 1.00 0.00 C ATOM 165 O GLU A 33 17.143 3.599 0.699 1.00 0.00 O ATOM 166 CB GLU A 33 17.944 5.770 2.970 1.00 0.00 C ATOM 167 CG GLU A 33 18.161 7.200 3.444 1.00 0.00 C ATOM 168 CD GLU A 33 18.800 8.083 2.396 1.00 0.00 C ATOM 169 OE1 GLU A 33 18.080 8.599 1.517 1.00 0.00 O ATOM 170 OE2 GLU A 33 20.034 8.273 2.455 1.00 0.00 O ATOM 0 H GLU A 33 15.695 6.567 3.458 1.00 0.00 H new ATOM 0 HA GLU A 33 17.047 6.121 1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.742 5.139 3.835 1.00 0.00 H new ATOM 0 HB3 GLU A 33 18.866 5.405 2.517 1.00 0.00 H new ATOM 0 HG2 GLU A 33 17.202 7.629 3.736 1.00 0.00 H new ATOM 0 HG3 GLU A 33 18.790 7.190 4.334 1.00 0.00 H new ATOM 177 N ASN A 34 15.812 3.468 2.499 1.00 0.00 N ATOM 178 CA ASN A 34 15.600 2.033 2.371 1.00 0.00 C ATOM 179 C ASN A 34 14.453 1.741 1.411 1.00 0.00 C ATOM 180 O ASN A 34 13.407 2.390 1.474 1.00 0.00 O ATOM 181 CB ASN A 34 15.288 1.410 3.734 1.00 0.00 C ATOM 182 CG ASN A 34 16.389 1.621 4.757 1.00 0.00 C ATOM 183 OD1 ASN A 34 17.632 1.630 4.308 1.00 0.00 O flip ATOM 184 ND2 ASN A 34 16.118 1.758 5.949 1.00 0.00 N flip ATOM 0 H ASN A 34 15.309 3.902 3.273 1.00 0.00 H new ATOM 0 HA ASN A 34 16.517 1.595 1.977 1.00 0.00 H new ATOM 0 HB2 ASN A 34 14.360 1.835 4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 34 15.120 0.341 3.607 1.00 0.00 H new ATOM 0 HD21 ASN A 34 15.145 1.745 6.256 1.00 0.00 H new ATOM 0 HD22 ASN A 34 16.866 1.884 6.631 1.00 0.00 H new ATOM 191 N PRO A 35 14.653 0.780 0.492 1.00 0.00 N ATOM 192 CA PRO A 35 13.611 0.299 -0.414 1.00 0.00 C ATOM 193 C PRO A 35 12.314 -0.032 0.322 1.00 0.00 C ATOM 194 O PRO A 35 11.228 0.388 -0.079 1.00 0.00 O ATOM 195 CB PRO A 35 14.212 -0.978 -1.029 1.00 0.00 C ATOM 196 CG PRO A 35 15.478 -1.225 -0.277 1.00 0.00 C ATOM 197 CD PRO A 35 15.923 0.119 0.211 1.00 0.00 C ATOM 0 HA PRO A 35 13.344 1.054 -1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 35 13.527 -1.820 -0.932 1.00 0.00 H new ATOM 0 HB3 PRO A 35 14.407 -0.847 -2.093 1.00 0.00 H new ATOM 0 HG2 PRO A 35 15.313 -1.910 0.555 1.00 0.00 H new ATOM 0 HG3 PRO A 35 16.233 -1.679 -0.919 1.00 0.00 H new ATOM 0 HD2 PRO A 35 16.548 0.043 1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 35 16.503 0.654 -0.541 1.00 0.00 H new ATOM 205 N MET A 36 12.438 -0.779 1.412 1.00 0.00 N ATOM 206 CA MET A 36 11.282 -1.152 2.213 1.00 0.00 C ATOM 207 C MET A 36 10.976 -0.075 3.247 1.00 0.00 C ATOM 208 O MET A 36 11.268 -0.231 4.434 1.00 0.00 O ATOM 209 CB MET A 36 11.500 -2.500 2.907 1.00 0.00 C ATOM 210 CG MET A 36 11.591 -3.678 1.953 1.00 0.00 C ATOM 211 SD MET A 36 11.787 -5.252 2.816 1.00 0.00 S ATOM 212 CE MET A 36 11.878 -6.381 1.427 1.00 0.00 C ATOM 0 H MET A 36 13.327 -1.138 1.760 1.00 0.00 H new ATOM 0 HA MET A 36 10.430 -1.248 1.540 1.00 0.00 H new ATOM 0 HB2 MET A 36 12.416 -2.450 3.495 1.00 0.00 H new ATOM 0 HB3 MET A 36 10.682 -2.674 3.606 1.00 0.00 H new ATOM 0 HG2 MET A 36 10.692 -3.714 1.338 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.433 -3.530 1.277 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.000 -7.400 1.794 1.00 0.00 H new ATOM 0 HE2 MET A 36 10.961 -6.313 0.842 1.00 0.00 H new ATOM 0 HE3 MET A 36 12.729 -6.117 0.799 1.00 0.00 H new ATOM 222 N SER A 37 10.417 1.032 2.778 1.00 0.00 N ATOM 223 CA SER A 37 9.999 2.112 3.659 1.00 0.00 C ATOM 224 C SER A 37 8.743 1.695 4.419 1.00 0.00 C ATOM 225 O SER A 37 8.033 0.777 3.997 1.00 0.00 O ATOM 226 CB SER A 37 9.746 3.388 2.850 1.00 0.00 C ATOM 227 OG SER A 37 9.470 4.491 3.695 1.00 0.00 O ATOM 0 H SER A 37 10.242 1.205 1.788 1.00 0.00 H new ATOM 0 HA SER A 37 10.792 2.318 4.378 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.618 3.609 2.234 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.908 3.230 2.171 1.00 0.00 H new ATOM 0 HG SER A 37 9.315 5.290 3.149 1.00 0.00 H new ATOM 233 N ALA A 38 8.450 2.393 5.509 1.00 0.00 N ATOM 234 CA ALA A 38 7.376 2.004 6.406 1.00 0.00 C ATOM 235 C ALA A 38 6.039 2.084 5.702 1.00 0.00 C ATOM 236 O ALA A 38 5.193 1.200 5.842 1.00 0.00 O ATOM 237 CB ALA A 38 7.374 2.884 7.646 1.00 0.00 C ATOM 0 H ALA A 38 8.947 3.237 5.792 1.00 0.00 H new ATOM 0 HA ALA A 38 7.543 0.972 6.713 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.563 2.579 8.307 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.326 2.780 8.167 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.232 3.924 7.354 1.00 0.00 H new ATOM 243 N ASP A 39 5.852 3.137 4.926 1.00 0.00 N ATOM 244 CA ASP A 39 4.605 3.306 4.215 1.00 0.00 C ATOM 245 C ASP A 39 4.670 2.591 2.875 1.00 0.00 C ATOM 246 O ASP A 39 3.653 2.161 2.331 1.00 0.00 O ATOM 247 CB ASP A 39 4.289 4.781 3.999 1.00 0.00 C ATOM 248 CG ASP A 39 2.796 5.052 3.981 1.00 0.00 C ATOM 249 OD1 ASP A 39 2.014 4.122 3.701 1.00 0.00 O ATOM 250 OD2 ASP A 39 2.395 6.199 4.268 1.00 0.00 O ATOM 0 H ASP A 39 6.539 3.876 4.776 1.00 0.00 H new ATOM 0 HA ASP A 39 3.809 2.872 4.821 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.754 5.370 4.790 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.727 5.110 3.057 1.00 0.00 H new ATOM 255 N ARG A 40 5.887 2.454 2.355 1.00 0.00 N ATOM 256 CA ARG A 40 6.105 1.777 1.086 1.00 0.00 C ATOM 257 C ARG A 40 5.609 0.339 1.178 1.00 0.00 C ATOM 258 O ARG A 40 4.936 -0.159 0.274 1.00 0.00 O ATOM 259 CB ARG A 40 7.594 1.821 0.705 1.00 0.00 C ATOM 260 CG ARG A 40 7.901 1.396 -0.727 1.00 0.00 C ATOM 261 CD ARG A 40 7.936 -0.117 -0.884 1.00 0.00 C ATOM 262 NE ARG A 40 8.217 -0.515 -2.262 1.00 0.00 N ATOM 263 CZ ARG A 40 8.112 -1.763 -2.719 1.00 0.00 C ATOM 264 NH1 ARG A 40 7.765 -2.750 -1.906 1.00 0.00 N ATOM 265 NH2 ARG A 40 8.372 -2.016 -3.994 1.00 0.00 N ATOM 0 H ARG A 40 6.737 2.805 2.796 1.00 0.00 H new ATOM 0 HA ARG A 40 5.543 2.290 0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.963 2.836 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.148 1.176 1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.148 1.811 -1.397 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.861 1.813 -1.030 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.697 -0.533 -0.224 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.979 -0.537 -0.573 1.00 0.00 H new ATOM 0 HE ARG A 40 8.513 0.209 -2.917 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.576 -2.558 -0.922 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.687 -3.702 -2.264 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.650 -1.258 -4.618 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.294 -2.968 -4.351 1.00 0.00 H new ATOM 279 N VAL A 41 5.937 -0.315 2.288 1.00 0.00 N ATOM 280 CA VAL A 41 5.495 -1.679 2.533 1.00 0.00 C ATOM 281 C VAL A 41 3.969 -1.750 2.566 1.00 0.00 C ATOM 282 O VAL A 41 3.372 -2.725 2.096 1.00 0.00 O ATOM 283 CB VAL A 41 6.072 -2.229 3.860 1.00 0.00 C ATOM 284 CG1 VAL A 41 5.505 -3.605 4.179 1.00 0.00 C ATOM 285 CG2 VAL A 41 7.590 -2.288 3.804 1.00 0.00 C ATOM 0 H VAL A 41 6.510 0.082 3.033 1.00 0.00 H new ATOM 0 HA VAL A 41 5.866 -2.296 1.715 1.00 0.00 H new ATOM 0 HB VAL A 41 5.777 -1.545 4.656 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.929 -3.965 5.116 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.421 -3.539 4.273 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.758 -4.298 3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.974 -2.677 4.747 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.899 -2.942 2.989 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.987 -1.287 3.636 1.00 0.00 H new ATOM 295 N ARG A 42 3.341 -0.705 3.102 1.00 0.00 N ATOM 296 CA ARG A 42 1.887 -0.673 3.201 1.00 0.00 C ATOM 297 C ARG A 42 1.260 -0.597 1.818 1.00 0.00 C ATOM 298 O ARG A 42 0.393 -1.399 1.491 1.00 0.00 O ATOM 299 CB ARG A 42 1.408 0.512 4.043 1.00 0.00 C ATOM 300 CG ARG A 42 1.917 0.503 5.473 1.00 0.00 C ATOM 301 CD ARG A 42 1.073 1.402 6.364 1.00 0.00 C ATOM 302 NE ARG A 42 0.968 2.763 5.838 1.00 0.00 N ATOM 303 CZ ARG A 42 0.223 3.722 6.392 1.00 0.00 C ATOM 304 NH1 ARG A 42 -0.475 3.480 7.497 1.00 0.00 N ATOM 305 NH2 ARG A 42 0.181 4.927 5.839 1.00 0.00 N ATOM 0 H ARG A 42 3.812 0.121 3.470 1.00 0.00 H new ATOM 0 HA ARG A 42 1.574 -1.595 3.692 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.725 1.437 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.318 0.517 4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.901 -0.516 5.861 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.955 0.836 5.494 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.075 0.976 6.465 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.509 1.433 7.362 1.00 0.00 H new ATOM 0 HE ARG A 42 1.496 2.993 4.996 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.444 2.556 7.928 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.042 4.218 7.914 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.717 5.119 4.993 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.387 5.662 6.260 1.00 0.00 H new ATOM 319 N TRP A 43 1.738 0.333 0.989 1.00 0.00 N ATOM 320 CA TRP A 43 1.193 0.517 -0.359 1.00 0.00 C ATOM 321 C TRP A 43 1.328 -0.780 -1.154 1.00 0.00 C ATOM 322 O TRP A 43 0.438 -1.164 -1.910 1.00 0.00 O ATOM 323 CB TRP A 43 1.924 1.657 -1.085 1.00 0.00 C ATOM 324 CG TRP A 43 1.032 2.576 -1.886 1.00 0.00 C ATOM 325 CD1 TRP A 43 1.278 3.886 -2.181 1.00 0.00 C ATOM 326 CD2 TRP A 43 -0.249 2.280 -2.470 1.00 0.00 C ATOM 327 NE1 TRP A 43 0.257 4.405 -2.935 1.00 0.00 N ATOM 328 CE2 TRP A 43 -0.694 3.448 -3.114 1.00 0.00 C ATOM 329 CE3 TRP A 43 -1.057 1.147 -2.522 1.00 0.00 C ATOM 330 CZ2 TRP A 43 -1.907 3.510 -3.791 1.00 0.00 C ATOM 331 CZ3 TRP A 43 -2.260 1.212 -3.185 1.00 0.00 C ATOM 332 CH2 TRP A 43 -2.675 2.382 -3.810 1.00 0.00 C ATOM 0 H TRP A 43 2.499 0.969 1.226 1.00 0.00 H new ATOM 0 HA TRP A 43 0.138 0.779 -0.276 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.464 2.251 -0.347 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.669 1.224 -1.753 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.153 4.436 -1.865 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.217 5.356 -3.303 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.743 0.229 -2.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -2.229 4.416 -4.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.894 0.338 -3.221 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.626 2.399 -4.322 1.00 0.00 H new ATOM 343 N GLU A 44 2.439 -1.472 -0.957 1.00 0.00 N ATOM 344 CA GLU A 44 2.665 -2.739 -1.632 1.00 0.00 C ATOM 345 C GLU A 44 1.621 -3.772 -1.207 1.00 0.00 C ATOM 346 O GLU A 44 1.223 -4.625 -2.003 1.00 0.00 O ATOM 347 CB GLU A 44 4.071 -3.266 -1.342 1.00 0.00 C ATOM 348 CG GLU A 44 4.369 -4.598 -2.010 1.00 0.00 C ATOM 349 CD GLU A 44 5.729 -5.140 -1.637 1.00 0.00 C ATOM 350 OE1 GLU A 44 5.888 -5.598 -0.489 1.00 0.00 O ATOM 351 OE2 GLU A 44 6.647 -5.099 -2.486 1.00 0.00 O ATOM 0 H GLU A 44 3.195 -1.179 -0.338 1.00 0.00 H new ATOM 0 HA GLU A 44 2.572 -2.568 -2.704 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.802 -2.530 -1.675 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.195 -3.373 -0.264 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.603 -5.321 -1.729 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.313 -4.479 -3.092 1.00 0.00 H new ATOM 358 N HIS A 45 1.136 -3.672 0.031 1.00 0.00 N ATOM 359 CA HIS A 45 0.225 -4.667 0.539 1.00 0.00 C ATOM 360 C HIS A 45 -1.162 -4.333 0.037 1.00 0.00 C ATOM 361 O HIS A 45 -1.969 -5.218 -0.222 1.00 0.00 O ATOM 362 CB HIS A 45 0.263 -4.710 2.067 1.00 0.00 C ATOM 363 CG HIS A 45 -0.343 -5.942 2.664 1.00 0.00 C ATOM 364 ND1 HIS A 45 0.407 -6.890 3.318 1.00 0.00 N ATOM 365 CD2 HIS A 45 -1.630 -6.374 2.730 1.00 0.00 C ATOM 366 CE1 HIS A 45 -0.378 -7.843 3.767 1.00 0.00 C ATOM 367 NE2 HIS A 45 -1.623 -7.560 3.426 1.00 0.00 N ATOM 0 H HIS A 45 1.361 -2.920 0.683 1.00 0.00 H new ATOM 0 HA HIS A 45 0.517 -5.656 0.186 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.300 -4.633 2.395 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.260 -3.837 2.457 1.00 0.00 H new ATOM 0 HD1 HIS A 45 1.420 -6.858 3.437 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.495 -5.879 2.314 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.059 -8.713 4.322 1.00 0.00 H new ATOM 376 N ILE A 46 -1.405 -3.033 -0.120 1.00 0.00 N ATOM 377 CA ILE A 46 -2.664 -2.528 -0.647 1.00 0.00 C ATOM 378 C ILE A 46 -2.902 -3.062 -2.050 1.00 0.00 C ATOM 379 O ILE A 46 -4.019 -3.410 -2.415 1.00 0.00 O ATOM 380 CB ILE A 46 -2.683 -0.986 -0.715 1.00 0.00 C ATOM 381 CG1 ILE A 46 -2.175 -0.364 0.578 1.00 0.00 C ATOM 382 CG2 ILE A 46 -4.083 -0.493 -0.988 1.00 0.00 C ATOM 383 CD1 ILE A 46 -2.298 1.138 0.594 1.00 0.00 C ATOM 0 H ILE A 46 -0.733 -2.303 0.116 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.446 -2.866 0.033 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.020 -0.686 -1.527 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.733 -0.778 1.418 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.130 -0.640 0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.083 0.596 -1.034 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.432 -0.896 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.747 -0.823 -0.189 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.920 1.524 1.541 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.718 1.559 -0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.345 1.419 0.480 1.00 0.00 H new ATOM 395 N GLN A 47 -1.832 -3.166 -2.814 1.00 0.00 N ATOM 396 CA GLN A 47 -1.928 -3.565 -4.207 1.00 0.00 C ATOM 397 C GLN A 47 -2.213 -5.052 -4.325 1.00 0.00 C ATOM 398 O GLN A 47 -3.136 -5.458 -5.028 1.00 0.00 O ATOM 399 CB GLN A 47 -0.644 -3.209 -4.959 1.00 0.00 C ATOM 400 CG GLN A 47 -0.486 -1.718 -5.235 1.00 0.00 C ATOM 401 CD GLN A 47 -1.554 -1.182 -6.173 1.00 0.00 C ATOM 402 OE1 GLN A 47 -2.078 -1.912 -7.017 1.00 0.00 O ATOM 403 NE2 GLN A 47 -1.874 0.101 -6.052 1.00 0.00 N ATOM 0 H GLN A 47 -0.882 -2.979 -2.493 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.757 -3.020 -4.658 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.213 -3.555 -4.380 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.627 -3.748 -5.906 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.527 -1.171 -4.293 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.498 -1.534 -5.667 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.420 0.675 -5.342 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.574 0.512 -6.669 1.00 0.00 H new ATOM 412 N ARG A 48 -1.442 -5.857 -3.607 1.00 0.00 N ATOM 413 CA ARG A 48 -1.582 -7.310 -3.672 1.00 0.00 C ATOM 414 C ARG A 48 -2.973 -7.764 -3.223 1.00 0.00 C ATOM 415 O ARG A 48 -3.474 -8.793 -3.673 1.00 0.00 O ATOM 416 CB ARG A 48 -0.487 -7.990 -2.841 1.00 0.00 C ATOM 417 CG ARG A 48 -0.422 -7.529 -1.398 1.00 0.00 C ATOM 418 CD ARG A 48 -1.307 -8.378 -0.505 1.00 0.00 C ATOM 419 NE ARG A 48 -0.760 -9.722 -0.335 1.00 0.00 N ATOM 420 CZ ARG A 48 -1.287 -10.829 -0.859 1.00 0.00 C ATOM 421 NH1 ARG A 48 -2.372 -10.767 -1.627 1.00 0.00 N ATOM 422 NH2 ARG A 48 -0.709 -12.001 -0.631 1.00 0.00 N ATOM 0 H ARG A 48 -0.713 -5.531 -2.972 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.465 -7.611 -4.713 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.650 -9.068 -2.859 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.478 -7.806 -3.313 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.608 -7.578 -1.045 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.731 -6.486 -1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.410 -7.899 0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.306 -8.442 -0.936 1.00 0.00 H new ATOM 0 HE ARG A 48 0.087 -9.821 0.225 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.809 -9.866 -1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.766 -11.621 -2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.133 -12.051 -0.058 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.107 -12.852 -1.029 1.00 0.00 H new ATOM 436 N ILE A 49 -3.601 -7.009 -2.329 1.00 0.00 N ATOM 437 CA ILE A 49 -4.954 -7.336 -1.909 1.00 0.00 C ATOM 438 C ILE A 49 -5.980 -6.744 -2.872 1.00 0.00 C ATOM 439 O ILE A 49 -6.939 -7.416 -3.252 1.00 0.00 O ATOM 440 CB ILE A 49 -5.245 -6.885 -0.458 1.00 0.00 C ATOM 441 CG1 ILE A 49 -6.727 -7.047 -0.113 1.00 0.00 C ATOM 442 CG2 ILE A 49 -4.810 -5.461 -0.245 1.00 0.00 C ATOM 443 CD1 ILE A 49 -7.239 -8.452 -0.322 1.00 0.00 C ATOM 0 H ILE A 49 -3.202 -6.180 -1.889 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.039 -8.422 -1.931 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.671 -7.527 0.209 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.884 -6.762 0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.312 -6.360 -0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.024 -5.165 0.782 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.739 -5.376 -0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.351 -4.809 -0.931 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -8.296 -8.497 -0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.113 -8.733 -1.368 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.678 -9.141 0.309 1.00 0.00 H new ATOM 455 N TYR A 50 -5.754 -5.504 -3.293 1.00 0.00 N ATOM 456 CA TYR A 50 -6.675 -4.809 -4.189 1.00 0.00 C ATOM 457 C TYR A 50 -6.866 -5.605 -5.479 1.00 0.00 C ATOM 458 O TYR A 50 -7.938 -5.583 -6.088 1.00 0.00 O ATOM 459 CB TYR A 50 -6.136 -3.407 -4.495 1.00 0.00 C ATOM 460 CG TYR A 50 -7.171 -2.430 -5.003 1.00 0.00 C ATOM 461 CD1 TYR A 50 -8.195 -1.983 -4.177 1.00 0.00 C ATOM 462 CD2 TYR A 50 -7.118 -1.947 -6.301 1.00 0.00 C ATOM 463 CE1 TYR A 50 -9.134 -1.079 -4.632 1.00 0.00 C ATOM 464 CE2 TYR A 50 -8.052 -1.041 -6.763 1.00 0.00 C ATOM 465 CZ TYR A 50 -9.059 -0.612 -5.927 1.00 0.00 C ATOM 466 OH TYR A 50 -9.993 0.289 -6.387 1.00 0.00 O ATOM 0 H TYR A 50 -4.936 -4.956 -3.027 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.645 -4.716 -3.701 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.685 -3.000 -3.590 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.341 -3.492 -5.236 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.257 -2.349 -3.163 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.333 -2.285 -6.962 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -9.923 -0.740 -3.977 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -7.993 -0.670 -7.776 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.311 0.840 -5.642 1.00 0.00 H new ATOM 476 N GLU A 51 -5.818 -6.316 -5.884 1.00 0.00 N ATOM 477 CA GLU A 51 -5.877 -7.185 -7.051 1.00 0.00 C ATOM 478 C GLU A 51 -6.714 -8.435 -6.774 1.00 0.00 C ATOM 479 O GLU A 51 -7.607 -8.777 -7.552 1.00 0.00 O ATOM 480 CB GLU A 51 -4.466 -7.592 -7.481 1.00 0.00 C ATOM 481 CG GLU A 51 -3.597 -6.426 -7.933 1.00 0.00 C ATOM 482 CD GLU A 51 -4.105 -5.769 -9.198 1.00 0.00 C ATOM 483 OE1 GLU A 51 -5.020 -4.923 -9.111 1.00 0.00 O ATOM 484 OE2 GLU A 51 -3.582 -6.085 -10.287 1.00 0.00 O ATOM 0 H GLU A 51 -4.912 -6.306 -5.416 1.00 0.00 H new ATOM 0 HA GLU A 51 -6.354 -6.627 -7.856 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.975 -8.097 -6.649 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.539 -8.314 -8.294 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.552 -5.683 -7.137 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.579 -6.780 -8.097 1.00 0.00 H new ATOM 491 N MET A 52 -6.445 -9.101 -5.652 1.00 0.00 N ATOM 492 CA MET A 52 -7.056 -10.400 -5.371 1.00 0.00 C ATOM 493 C MET A 52 -8.529 -10.274 -4.975 1.00 0.00 C ATOM 494 O MET A 52 -9.329 -11.166 -5.261 1.00 0.00 O ATOM 495 CB MET A 52 -6.276 -11.159 -4.284 1.00 0.00 C ATOM 496 CG MET A 52 -6.396 -10.573 -2.883 1.00 0.00 C ATOM 497 SD MET A 52 -5.457 -11.501 -1.651 1.00 0.00 S ATOM 498 CE MET A 52 -6.179 -13.134 -1.827 1.00 0.00 C ATOM 0 H MET A 52 -5.812 -8.765 -4.926 1.00 0.00 H new ATOM 0 HA MET A 52 -7.011 -10.972 -6.298 1.00 0.00 H new ATOM 0 HB2 MET A 52 -6.624 -12.192 -4.261 1.00 0.00 H new ATOM 0 HB3 MET A 52 -5.223 -11.184 -4.563 1.00 0.00 H new ATOM 0 HG2 MET A 52 -6.048 -9.540 -2.896 1.00 0.00 H new ATOM 0 HG3 MET A 52 -7.446 -10.552 -2.592 1.00 0.00 H new ATOM 0 HE1 MET A 52 -6.009 -13.707 -0.915 1.00 0.00 H new ATOM 0 HE2 MET A 52 -7.251 -13.041 -2.003 1.00 0.00 H new ATOM 0 HE3 MET A 52 -5.716 -13.647 -2.670 1.00 0.00 H new ATOM 508 N CYS A 53 -8.900 -9.175 -4.330 1.00 0.00 N ATOM 509 CA CYS A 53 -10.285 -8.982 -3.918 1.00 0.00 C ATOM 510 C CYS A 53 -11.079 -8.282 -5.014 1.00 0.00 C ATOM 511 O CYS A 53 -12.268 -8.016 -4.856 1.00 0.00 O ATOM 512 CB CYS A 53 -10.351 -8.171 -2.625 1.00 0.00 C ATOM 513 SG CYS A 53 -9.633 -6.517 -2.764 1.00 0.00 S ATOM 0 H CYS A 53 -8.270 -8.412 -4.083 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.726 -9.963 -3.740 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -11.393 -8.080 -2.317 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -9.832 -8.717 -1.837 1.00 0.00 H new ATOM 0 HG CYS A 53 -8.405 -6.611 -3.181 1.00 0.00 H new ATOM 519 N ASP A 54 -10.400 -7.997 -6.122 1.00 0.00 N ATOM 520 CA ASP A 54 -10.990 -7.295 -7.261 1.00 0.00 C ATOM 521 C ASP A 54 -11.571 -5.948 -6.833 1.00 0.00 C ATOM 522 O ASP A 54 -12.778 -5.715 -6.912 1.00 0.00 O ATOM 523 CB ASP A 54 -12.055 -8.148 -7.959 1.00 0.00 C ATOM 524 CG ASP A 54 -12.470 -7.572 -9.302 1.00 0.00 C ATOM 525 OD1 ASP A 54 -11.609 -7.493 -10.207 1.00 0.00 O ATOM 526 OD2 ASP A 54 -13.657 -7.221 -9.472 1.00 0.00 O ATOM 0 H ASP A 54 -9.420 -8.247 -6.257 1.00 0.00 H new ATOM 0 HA ASP A 54 -10.191 -7.110 -7.979 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.671 -9.158 -8.103 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.931 -8.229 -7.315 1.00 0.00 H new ATOM 531 N ARG A 55 -10.686 -5.083 -6.341 1.00 0.00 N ATOM 532 CA ARG A 55 -11.018 -3.696 -6.020 1.00 0.00 C ATOM 533 C ARG A 55 -11.938 -3.566 -4.804 1.00 0.00 C ATOM 534 O ARG A 55 -12.581 -2.532 -4.617 1.00 0.00 O ATOM 535 CB ARG A 55 -11.637 -3.001 -7.230 1.00 0.00 C ATOM 536 CG ARG A 55 -10.679 -2.892 -8.401 1.00 0.00 C ATOM 537 CD ARG A 55 -11.251 -2.040 -9.513 1.00 0.00 C ATOM 538 NE ARG A 55 -12.373 -2.686 -10.196 1.00 0.00 N ATOM 539 CZ ARG A 55 -12.647 -2.506 -11.486 1.00 0.00 C ATOM 540 NH1 ARG A 55 -11.849 -1.749 -12.234 1.00 0.00 N ATOM 541 NH2 ARG A 55 -13.690 -3.114 -12.040 1.00 0.00 N ATOM 0 H ARG A 55 -9.713 -5.326 -6.153 1.00 0.00 H new ATOM 0 HA ARG A 55 -10.081 -3.205 -5.758 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.525 -3.550 -7.543 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.965 -2.002 -6.941 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.736 -2.463 -8.062 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.456 -3.888 -8.783 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.581 -1.086 -9.102 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.467 -1.820 -10.238 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.976 -3.306 -9.655 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.029 -1.308 -11.819 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.058 -1.610 -13.223 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.285 -3.722 -11.476 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.896 -2.973 -13.029 1.00 0.00 H new ATOM 555 N ASN A 56 -11.985 -4.590 -3.962 1.00 0.00 N ATOM 556 CA ASN A 56 -12.738 -4.500 -2.716 1.00 0.00 C ATOM 557 C ASN A 56 -11.933 -3.703 -1.692 1.00 0.00 C ATOM 558 O ASN A 56 -11.005 -4.222 -1.066 1.00 0.00 O ATOM 559 CB ASN A 56 -13.079 -5.895 -2.170 1.00 0.00 C ATOM 560 CG ASN A 56 -13.965 -5.856 -0.932 1.00 0.00 C ATOM 561 OD1 ASN A 56 -13.939 -4.905 -0.153 1.00 0.00 O ATOM 562 ND2 ASN A 56 -14.756 -6.899 -0.733 1.00 0.00 N ATOM 0 H ASN A 56 -11.517 -5.483 -4.115 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.679 -3.987 -2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -13.580 -6.470 -2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -12.154 -6.420 -1.930 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -15.366 -6.928 0.084 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -14.756 -7.673 -1.397 1.00 0.00 H new ATOM 569 N VAL A 57 -12.292 -2.437 -1.534 1.00 0.00 N ATOM 570 CA VAL A 57 -11.570 -1.533 -0.645 1.00 0.00 C ATOM 571 C VAL A 57 -11.700 -1.968 0.815 1.00 0.00 C ATOM 572 O VAL A 57 -10.797 -1.745 1.623 1.00 0.00 O ATOM 573 CB VAL A 57 -12.073 -0.081 -0.807 1.00 0.00 C ATOM 574 CG1 VAL A 57 -11.274 0.880 0.062 1.00 0.00 C ATOM 575 CG2 VAL A 57 -12.011 0.344 -2.268 1.00 0.00 C ATOM 0 H VAL A 57 -13.084 -2.009 -2.013 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.517 -1.574 -0.925 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.111 -0.047 -0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -11.652 1.893 -0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -11.374 0.593 1.109 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.223 0.843 -0.226 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -12.369 1.369 -2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -10.981 0.284 -2.621 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -12.638 -0.317 -2.866 1.00 0.00 H new ATOM 585 N SER A 58 -12.810 -2.622 1.142 1.00 0.00 N ATOM 586 CA SER A 58 -13.052 -3.071 2.506 1.00 0.00 C ATOM 587 C SER A 58 -12.085 -4.191 2.889 1.00 0.00 C ATOM 588 O SER A 58 -11.458 -4.136 3.946 1.00 0.00 O ATOM 589 CB SER A 58 -14.501 -3.533 2.665 1.00 0.00 C ATOM 590 OG SER A 58 -15.398 -2.498 2.291 1.00 0.00 O ATOM 0 H SER A 58 -13.553 -2.852 0.482 1.00 0.00 H new ATOM 0 HA SER A 58 -12.880 -2.231 3.179 1.00 0.00 H new ATOM 0 HB2 SER A 58 -14.677 -4.415 2.049 1.00 0.00 H new ATOM 0 HB3 SER A 58 -14.684 -3.825 3.699 1.00 0.00 H new ATOM 0 HG SER A 58 -16.321 -2.811 2.397 1.00 0.00 H new ATOM 596 N GLU A 59 -11.949 -5.193 2.018 1.00 0.00 N ATOM 597 CA GLU A 59 -11.011 -6.287 2.262 1.00 0.00 C ATOM 598 C GLU A 59 -9.596 -5.747 2.322 1.00 0.00 C ATOM 599 O GLU A 59 -8.808 -6.131 3.182 1.00 0.00 O ATOM 600 CB GLU A 59 -11.098 -7.357 1.163 1.00 0.00 C ATOM 601 CG GLU A 59 -10.241 -8.593 1.430 1.00 0.00 C ATOM 602 CD GLU A 59 -10.720 -9.379 2.631 1.00 0.00 C ATOM 603 OE1 GLU A 59 -11.676 -10.171 2.484 1.00 0.00 O ATOM 604 OE2 GLU A 59 -10.156 -9.206 3.728 1.00 0.00 O ATOM 0 H GLU A 59 -12.472 -5.268 1.145 1.00 0.00 H new ATOM 0 HA GLU A 59 -11.276 -6.748 3.213 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -12.138 -7.665 1.052 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -10.794 -6.915 0.214 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -10.252 -9.236 0.550 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -9.207 -8.287 1.588 1.00 0.00 H new ATOM 611 N THR A 60 -9.291 -4.838 1.409 1.00 0.00 N ATOM 612 CA THR A 60 -7.968 -4.257 1.322 1.00 0.00 C ATOM 613 C THR A 60 -7.590 -3.559 2.628 1.00 0.00 C ATOM 614 O THR A 60 -6.571 -3.876 3.227 1.00 0.00 O ATOM 615 CB THR A 60 -7.882 -3.266 0.148 1.00 0.00 C ATOM 616 OG1 THR A 60 -8.342 -3.898 -1.057 1.00 0.00 O ATOM 617 CG2 THR A 60 -6.453 -2.795 -0.051 1.00 0.00 C ATOM 0 H THR A 60 -9.950 -4.487 0.714 1.00 0.00 H new ATOM 0 HA THR A 60 -7.260 -5.067 1.146 1.00 0.00 H new ATOM 0 HB THR A 60 -8.511 -2.406 0.378 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.322 -3.899 -1.072 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.413 -2.095 -0.886 1.00 0.00 H new ATOM 0 HG22 THR A 60 -6.104 -2.300 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 60 -5.814 -3.652 -0.265 1.00 0.00 H new ATOM 625 N ALA A 61 -8.434 -2.644 3.082 1.00 0.00 N ATOM 626 CA ALA A 61 -8.168 -1.892 4.305 1.00 0.00 C ATOM 627 C ALA A 61 -8.067 -2.809 5.519 1.00 0.00 C ATOM 628 O ALA A 61 -7.273 -2.569 6.425 1.00 0.00 O ATOM 629 CB ALA A 61 -9.267 -0.869 4.528 1.00 0.00 C ATOM 0 H ALA A 61 -9.312 -2.402 2.622 1.00 0.00 H new ATOM 0 HA ALA A 61 -7.210 -1.387 4.185 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.064 -0.310 5.442 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.301 -0.182 3.683 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.226 -1.379 4.620 1.00 0.00 H new ATOM 635 N ARG A 62 -8.864 -3.866 5.533 1.00 0.00 N ATOM 636 CA ARG A 62 -8.875 -4.787 6.661 1.00 0.00 C ATOM 637 C ARG A 62 -7.629 -5.663 6.623 1.00 0.00 C ATOM 638 O ARG A 62 -7.094 -6.063 7.656 1.00 0.00 O ATOM 639 CB ARG A 62 -10.139 -5.651 6.627 1.00 0.00 C ATOM 640 CG ARG A 62 -10.320 -6.546 7.846 1.00 0.00 C ATOM 641 CD ARG A 62 -10.374 -5.742 9.134 1.00 0.00 C ATOM 642 NE ARG A 62 -9.219 -6.011 9.989 1.00 0.00 N ATOM 643 CZ ARG A 62 -8.899 -5.298 11.065 1.00 0.00 C ATOM 644 NH1 ARG A 62 -9.658 -4.276 11.441 1.00 0.00 N ATOM 645 NH2 ARG A 62 -7.819 -5.617 11.772 1.00 0.00 N ATOM 0 H ARG A 62 -9.509 -4.108 4.781 1.00 0.00 H new ATOM 0 HA ARG A 62 -8.875 -4.215 7.589 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -11.008 -4.999 6.537 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -10.115 -6.275 5.733 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -11.238 -7.124 7.740 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -9.498 -7.260 7.898 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -10.412 -4.679 8.898 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -11.290 -5.981 9.674 1.00 0.00 H new ATOM 0 HE ARG A 62 -8.618 -6.798 9.744 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -10.491 -4.035 10.904 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -9.408 -3.732 12.267 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -7.239 -6.407 11.489 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.571 -5.072 12.598 1.00 0.00 H new ATOM 659 N ARG A 63 -7.163 -5.931 5.417 1.00 0.00 N ATOM 660 CA ARG A 63 -5.983 -6.754 5.201 1.00 0.00 C ATOM 661 C ARG A 63 -4.718 -5.909 5.348 1.00 0.00 C ATOM 662 O ARG A 63 -3.613 -6.432 5.490 1.00 0.00 O ATOM 663 CB ARG A 63 -6.075 -7.369 3.809 1.00 0.00 C ATOM 664 CG ARG A 63 -5.101 -8.494 3.536 1.00 0.00 C ATOM 665 CD ARG A 63 -5.538 -9.264 2.308 1.00 0.00 C ATOM 666 NE ARG A 63 -4.603 -10.308 1.924 1.00 0.00 N ATOM 667 CZ ARG A 63 -4.634 -11.551 2.407 1.00 0.00 C ATOM 668 NH1 ARG A 63 -5.543 -11.895 3.312 1.00 0.00 N ATOM 669 NH2 ARG A 63 -3.753 -12.450 1.984 1.00 0.00 N ATOM 0 H ARG A 63 -7.591 -5.585 4.558 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.934 -7.550 5.944 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -7.088 -7.743 3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -5.914 -6.583 3.071 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -4.099 -8.092 3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -5.052 -9.161 4.396 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -6.514 -9.711 2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -5.660 -8.570 1.476 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.879 -10.076 1.244 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -6.221 -11.208 3.640 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -5.563 -12.847 3.679 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -3.052 -12.190 1.290 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.777 -13.400 2.353 1.00 0.00 H new ATOM 683 N LEU A 64 -4.904 -4.598 5.295 1.00 0.00 N ATOM 684 CA LEU A 64 -3.829 -3.639 5.516 1.00 0.00 C ATOM 685 C LEU A 64 -3.829 -3.181 6.971 1.00 0.00 C ATOM 686 O LEU A 64 -2.879 -2.543 7.431 1.00 0.00 O ATOM 687 CB LEU A 64 -4.003 -2.426 4.588 1.00 0.00 C ATOM 688 CG LEU A 64 -3.289 -2.506 3.232 1.00 0.00 C ATOM 689 CD1 LEU A 64 -1.787 -2.456 3.441 1.00 0.00 C ATOM 690 CD2 LEU A 64 -3.681 -3.771 2.491 1.00 0.00 C ATOM 0 H LEU A 64 -5.807 -4.167 5.097 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.877 -4.122 5.294 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.068 -2.282 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -3.646 -1.539 5.112 1.00 0.00 H new ATOM 0 HG LEU A 64 -3.592 -1.653 2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.283 -2.513 2.476 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -1.519 -1.522 3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.478 -3.297 4.062 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.163 -3.807 1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.404 -4.642 3.086 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.758 -3.775 2.322 1.00 0.00 H new ATOM 702 N ASN A 65 -4.894 -3.547 7.685 1.00 0.00 N ATOM 703 CA ASN A 65 -5.119 -3.118 9.067 1.00 0.00 C ATOM 704 C ASN A 65 -5.277 -1.601 9.125 1.00 0.00 C ATOM 705 O ASN A 65 -4.402 -0.881 9.617 1.00 0.00 O ATOM 706 CB ASN A 65 -3.980 -3.584 9.987 1.00 0.00 C ATOM 707 CG ASN A 65 -4.309 -3.448 11.465 1.00 0.00 C ATOM 708 OD1 ASN A 65 -5.088 -2.587 11.878 1.00 0.00 O ATOM 709 ND2 ASN A 65 -3.704 -4.298 12.276 1.00 0.00 N ATOM 0 H ASN A 65 -5.629 -4.153 7.320 1.00 0.00 H new ATOM 0 HA ASN A 65 -6.039 -3.580 9.424 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -3.748 -4.626 9.768 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.083 -3.005 9.766 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -3.876 -4.255 13.281 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -3.065 -4.997 11.897 1.00 0.00 H new ATOM 716 N MET A 66 -6.391 -1.122 8.588 1.00 0.00 N ATOM 717 CA MET A 66 -6.668 0.305 8.515 1.00 0.00 C ATOM 718 C MET A 66 -8.155 0.541 8.317 1.00 0.00 C ATOM 719 O MET A 66 -8.932 -0.399 8.133 1.00 0.00 O ATOM 720 CB MET A 66 -5.883 0.934 7.359 1.00 0.00 C ATOM 721 CG MET A 66 -6.618 0.917 6.036 1.00 0.00 C ATOM 722 SD MET A 66 -5.621 0.257 4.705 1.00 0.00 S ATOM 723 CE MET A 66 -4.383 1.527 4.529 1.00 0.00 C ATOM 0 H MET A 66 -7.125 -1.709 8.192 1.00 0.00 H new ATOM 0 HA MET A 66 -6.358 0.770 9.451 1.00 0.00 H new ATOM 0 HB2 MET A 66 -5.642 1.965 7.616 1.00 0.00 H new ATOM 0 HB3 MET A 66 -4.937 0.404 7.245 1.00 0.00 H new ATOM 0 HG2 MET A 66 -7.525 0.321 6.136 1.00 0.00 H new ATOM 0 HG3 MET A 66 -6.929 1.931 5.784 1.00 0.00 H new ATOM 0 HE1 MET A 66 -3.711 1.269 3.710 1.00 0.00 H new ATOM 0 HE2 MET A 66 -4.867 2.480 4.315 1.00 0.00 H new ATOM 0 HE3 MET A 66 -3.813 1.610 5.454 1.00 0.00 H new ATOM 733 N HIS A 67 -8.532 1.801 8.354 1.00 0.00 N ATOM 734 CA HIS A 67 -9.905 2.204 8.147 1.00 0.00 C ATOM 735 C HIS A 67 -10.195 2.283 6.648 1.00 0.00 C ATOM 736 O HIS A 67 -9.282 2.516 5.852 1.00 0.00 O ATOM 737 CB HIS A 67 -10.106 3.559 8.818 1.00 0.00 C ATOM 738 CG HIS A 67 -11.269 3.618 9.760 1.00 0.00 C ATOM 739 ND1 HIS A 67 -11.176 3.273 11.089 1.00 0.00 N ATOM 740 CD2 HIS A 67 -12.553 3.984 9.561 1.00 0.00 C ATOM 741 CE1 HIS A 67 -12.354 3.425 11.664 1.00 0.00 C ATOM 742 NE2 HIS A 67 -13.209 3.854 10.758 1.00 0.00 N ATOM 0 H HIS A 67 -7.893 2.576 8.529 1.00 0.00 H new ATOM 0 HA HIS A 67 -10.593 1.480 8.582 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -9.199 3.818 9.364 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -10.241 4.316 8.046 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -12.985 4.318 8.629 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -12.579 3.231 12.702 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -14.196 4.056 10.920 1.00 0.00 H new ATOM 751 N ARG A 68 -11.451 2.083 6.263 1.00 0.00 N ATOM 752 CA ARG A 68 -11.832 2.097 4.852 1.00 0.00 C ATOM 753 C ARG A 68 -11.422 3.425 4.209 1.00 0.00 C ATOM 754 O ARG A 68 -10.975 3.459 3.062 1.00 0.00 O ATOM 755 CB ARG A 68 -13.347 1.854 4.713 1.00 0.00 C ATOM 756 CG ARG A 68 -13.792 1.339 3.347 1.00 0.00 C ATOM 757 CD ARG A 68 -13.812 2.431 2.287 1.00 0.00 C ATOM 758 NE ARG A 68 -14.836 3.444 2.546 1.00 0.00 N ATOM 759 CZ ARG A 68 -15.292 4.290 1.617 1.00 0.00 C ATOM 760 NH1 ARG A 68 -14.887 4.185 0.357 1.00 0.00 N ATOM 761 NH2 ARG A 68 -16.191 5.214 1.932 1.00 0.00 N ATOM 0 H ARG A 68 -12.223 1.909 6.906 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.310 1.295 4.330 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -13.657 1.138 5.474 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.871 2.787 4.922 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -13.122 0.541 3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -14.788 0.904 3.434 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -12.834 2.910 2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -13.989 1.981 1.310 1.00 0.00 H new ATOM 0 HE ARG A 68 -15.223 3.508 3.488 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -14.224 3.456 0.093 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -15.239 4.834 -0.347 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -16.539 5.282 2.888 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -16.534 5.856 1.218 1.00 0.00 H new ATOM 775 N ARG A 69 -11.561 4.509 4.970 1.00 0.00 N ATOM 776 CA ARG A 69 -11.159 5.837 4.511 1.00 0.00 C ATOM 777 C ARG A 69 -9.662 5.888 4.214 1.00 0.00 C ATOM 778 O ARG A 69 -9.238 6.536 3.259 1.00 0.00 O ATOM 779 CB ARG A 69 -11.503 6.896 5.562 1.00 0.00 C ATOM 780 CG ARG A 69 -12.980 6.975 5.896 1.00 0.00 C ATOM 781 CD ARG A 69 -13.810 7.330 4.675 1.00 0.00 C ATOM 782 NE ARG A 69 -15.229 7.452 5.002 1.00 0.00 N ATOM 783 CZ ARG A 69 -16.087 8.204 4.316 1.00 0.00 C ATOM 784 NH1 ARG A 69 -15.673 8.871 3.245 1.00 0.00 N ATOM 785 NH2 ARG A 69 -17.354 8.279 4.698 1.00 0.00 N ATOM 0 H ARG A 69 -11.951 4.493 5.912 1.00 0.00 H new ATOM 0 HA ARG A 69 -11.707 6.046 3.592 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -10.945 6.683 6.474 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -11.169 7.870 5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.314 6.019 6.299 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.138 7.722 6.674 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -13.452 8.269 4.252 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -13.677 6.565 3.910 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.583 6.930 5.804 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -14.699 8.807 2.949 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -16.329 9.448 2.718 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.671 7.761 5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -18.012 8.855 4.173 1.00 0.00 H new ATOM 799 N THR A 70 -8.872 5.198 5.033 1.00 0.00 N ATOM 800 CA THR A 70 -7.425 5.151 4.857 1.00 0.00 C ATOM 801 C THR A 70 -7.069 4.565 3.499 1.00 0.00 C ATOM 802 O THR A 70 -6.339 5.179 2.721 1.00 0.00 O ATOM 803 CB THR A 70 -6.758 4.328 5.972 1.00 0.00 C ATOM 804 OG1 THR A 70 -7.342 4.674 7.237 1.00 0.00 O ATOM 805 CG2 THR A 70 -5.257 4.594 6.016 1.00 0.00 C ATOM 0 H THR A 70 -9.214 4.661 5.830 1.00 0.00 H new ATOM 0 HA THR A 70 -7.051 6.174 4.911 1.00 0.00 H new ATOM 0 HB THR A 70 -6.918 3.270 5.766 1.00 0.00 H new ATOM 0 HG1 THR A 70 -6.817 4.273 7.961 1.00 0.00 H new ATOM 0 HG21 THR A 70 -4.806 4.002 6.812 1.00 0.00 H new ATOM 0 HG22 THR A 70 -4.810 4.318 5.061 1.00 0.00 H new ATOM 0 HG23 THR A 70 -5.081 5.653 6.207 1.00 0.00 H new ATOM 813 N LEU A 71 -7.622 3.396 3.210 1.00 0.00 N ATOM 814 CA LEU A 71 -7.401 2.730 1.935 1.00 0.00 C ATOM 815 C LEU A 71 -7.878 3.631 0.797 1.00 0.00 C ATOM 816 O LEU A 71 -7.181 3.816 -0.201 1.00 0.00 O ATOM 817 CB LEU A 71 -8.167 1.400 1.921 1.00 0.00 C ATOM 818 CG LEU A 71 -7.534 0.261 1.116 1.00 0.00 C ATOM 819 CD1 LEU A 71 -7.434 0.613 -0.356 1.00 0.00 C ATOM 820 CD2 LEU A 71 -6.167 -0.093 1.679 1.00 0.00 C ATOM 0 H LEU A 71 -8.232 2.885 3.848 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.338 2.530 1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -8.289 1.064 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -9.166 1.585 1.526 1.00 0.00 H new ATOM 0 HG LEU A 71 -8.182 -0.611 1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -6.980 -0.217 -0.898 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.431 0.804 -0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.819 1.505 -0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.732 -0.904 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.516 0.780 1.629 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -6.272 -0.409 2.717 1.00 0.00 H new ATOM 832 N GLN A 72 -9.060 4.209 0.980 1.00 0.00 N ATOM 833 CA GLN A 72 -9.667 5.075 -0.023 1.00 0.00 C ATOM 834 C GLN A 72 -8.786 6.271 -0.327 1.00 0.00 C ATOM 835 O GLN A 72 -8.512 6.553 -1.486 1.00 0.00 O ATOM 836 CB GLN A 72 -11.041 5.552 0.440 1.00 0.00 C ATOM 837 CG GLN A 72 -11.755 6.401 -0.593 1.00 0.00 C ATOM 838 CD GLN A 72 -13.107 6.888 -0.121 1.00 0.00 C ATOM 839 OE1 GLN A 72 -13.325 7.117 1.068 1.00 0.00 O ATOM 840 NE2 GLN A 72 -14.028 7.032 -1.056 1.00 0.00 N ATOM 0 H GLN A 72 -9.622 4.091 1.823 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.779 4.490 -0.936 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -11.658 4.686 0.679 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -10.929 6.127 1.359 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -11.132 7.260 -0.844 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.882 5.822 -1.507 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -13.802 6.830 -2.030 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -14.966 7.345 -0.804 1.00 0.00 H new ATOM 849 N ARG A 73 -8.337 6.964 0.708 1.00 0.00 N ATOM 850 CA ARG A 73 -7.519 8.153 0.522 1.00 0.00 C ATOM 851 C ARG A 73 -6.218 7.803 -0.188 1.00 0.00 C ATOM 852 O ARG A 73 -5.750 8.550 -1.045 1.00 0.00 O ATOM 853 CB ARG A 73 -7.231 8.826 1.865 1.00 0.00 C ATOM 854 CG ARG A 73 -6.606 10.206 1.729 1.00 0.00 C ATOM 855 CD ARG A 73 -7.471 11.117 0.869 1.00 0.00 C ATOM 856 NE ARG A 73 -8.831 11.236 1.395 1.00 0.00 N ATOM 857 CZ ARG A 73 -9.878 11.673 0.695 1.00 0.00 C ATOM 858 NH1 ARG A 73 -9.750 11.996 -0.587 1.00 0.00 N ATOM 859 NH2 ARG A 73 -11.056 11.779 1.285 1.00 0.00 N ATOM 0 H ARG A 73 -8.524 6.725 1.682 1.00 0.00 H new ATOM 0 HA ARG A 73 -8.074 8.854 -0.101 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -8.161 8.911 2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -6.564 8.189 2.446 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -6.476 10.649 2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -5.614 10.117 1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -7.015 12.106 0.815 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -7.508 10.728 -0.148 1.00 0.00 H new ATOM 0 HE ARG A 73 -8.989 10.966 2.366 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -8.843 11.911 -1.046 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -10.558 12.329 -1.112 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -11.158 11.527 2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -11.863 12.112 0.757 1.00 0.00 H new ATOM 873 N ILE A 74 -5.656 6.654 0.160 1.00 0.00 N ATOM 874 CA ILE A 74 -4.438 6.166 -0.470 1.00 0.00 C ATOM 875 C ILE A 74 -4.662 5.928 -1.967 1.00 0.00 C ATOM 876 O ILE A 74 -3.817 6.273 -2.795 1.00 0.00 O ATOM 877 CB ILE A 74 -3.953 4.876 0.225 1.00 0.00 C ATOM 878 CG1 ILE A 74 -3.488 5.203 1.647 1.00 0.00 C ATOM 879 CG2 ILE A 74 -2.835 4.209 -0.560 1.00 0.00 C ATOM 880 CD1 ILE A 74 -3.305 3.988 2.527 1.00 0.00 C ATOM 0 H ILE A 74 -6.029 6.038 0.882 1.00 0.00 H new ATOM 0 HA ILE A 74 -3.664 6.925 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.786 4.174 0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -2.545 5.746 1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -4.214 5.870 2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -2.517 3.304 -0.043 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -3.194 3.951 -1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.991 4.894 -0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -2.975 4.302 3.517 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -4.252 3.455 2.613 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -2.556 3.329 2.087 1.00 0.00 H new ATOM 892 N LEU A 75 -5.812 5.360 -2.312 1.00 0.00 N ATOM 893 CA LEU A 75 -6.181 5.167 -3.713 1.00 0.00 C ATOM 894 C LEU A 75 -6.488 6.511 -4.366 1.00 0.00 C ATOM 895 O LEU A 75 -6.107 6.778 -5.504 1.00 0.00 O ATOM 896 CB LEU A 75 -7.431 4.289 -3.826 1.00 0.00 C ATOM 897 CG LEU A 75 -7.368 2.929 -3.136 1.00 0.00 C ATOM 898 CD1 LEU A 75 -8.751 2.292 -3.125 1.00 0.00 C ATOM 899 CD2 LEU A 75 -6.368 2.019 -3.836 1.00 0.00 C ATOM 0 H LEU A 75 -6.505 5.025 -1.643 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.342 4.684 -4.214 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -8.276 4.842 -3.415 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -7.640 4.127 -4.883 1.00 0.00 H new ATOM 0 HG LEU A 75 -7.035 3.071 -2.108 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -8.701 1.321 -2.631 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.445 2.938 -2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.099 2.160 -4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -6.337 1.054 -3.329 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -6.671 1.875 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -5.379 2.475 -3.807 1.00 0.00 H new ATOM 911 N ALA A 76 -7.174 7.354 -3.610 1.00 0.00 N ATOM 912 CA ALA A 76 -7.737 8.593 -4.120 1.00 0.00 C ATOM 913 C ALA A 76 -6.677 9.666 -4.364 1.00 0.00 C ATOM 914 O ALA A 76 -6.908 10.610 -5.115 1.00 0.00 O ATOM 915 CB ALA A 76 -8.801 9.094 -3.154 1.00 0.00 C ATOM 0 H ALA A 76 -7.357 7.196 -2.619 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.186 8.383 -5.091 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.227 10.024 -3.532 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.588 8.346 -3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -8.351 9.272 -2.177 1.00 0.00 H new ATOM 921 N LYS A 77 -5.534 9.558 -3.701 1.00 0.00 N ATOM 922 CA LYS A 77 -4.443 10.495 -3.942 1.00 0.00 C ATOM 923 C LYS A 77 -3.625 10.110 -5.181 1.00 0.00 C ATOM 924 O LYS A 77 -2.829 10.909 -5.673 1.00 0.00 O ATOM 925 CB LYS A 77 -3.550 10.651 -2.699 1.00 0.00 C ATOM 926 CG LYS A 77 -3.004 9.356 -2.119 1.00 0.00 C ATOM 927 CD LYS A 77 -1.781 8.858 -2.865 1.00 0.00 C ATOM 928 CE LYS A 77 -1.045 7.801 -2.063 1.00 0.00 C ATOM 929 NZ LYS A 77 -0.425 8.368 -0.835 1.00 0.00 N ATOM 0 H LYS A 77 -5.338 8.842 -3.001 1.00 0.00 H new ATOM 0 HA LYS A 77 -4.892 11.467 -4.145 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -2.710 11.297 -2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -4.121 11.163 -1.925 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -2.749 9.510 -1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -3.781 8.592 -2.149 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -2.082 8.445 -3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.112 9.693 -3.072 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.739 7.007 -1.786 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.272 7.347 -2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.350 7.750 -0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -0.050 9.316 -1.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -1.141 8.435 -0.084 1.00 0.00 H new ATOM 943 N ARG A 78 -3.821 8.896 -5.687 1.00 0.00 N ATOM 944 CA ARG A 78 -3.072 8.436 -6.857 1.00 0.00 C ATOM 945 C ARG A 78 -3.993 8.249 -8.061 1.00 0.00 C ATOM 946 O ARG A 78 -3.563 7.805 -9.126 1.00 0.00 O ATOM 947 CB ARG A 78 -2.298 7.142 -6.535 1.00 0.00 C ATOM 948 CG ARG A 78 -3.157 5.992 -6.020 1.00 0.00 C ATOM 949 CD ARG A 78 -3.753 5.166 -7.150 1.00 0.00 C ATOM 950 NE ARG A 78 -2.740 4.377 -7.849 1.00 0.00 N ATOM 951 CZ ARG A 78 -2.749 4.144 -9.162 1.00 0.00 C ATOM 952 NH1 ARG A 78 -3.699 4.665 -9.928 1.00 0.00 N ATOM 953 NH2 ARG A 78 -1.804 3.390 -9.706 1.00 0.00 N ATOM 0 H ARG A 78 -4.484 8.218 -5.312 1.00 0.00 H new ATOM 0 HA ARG A 78 -2.345 9.205 -7.118 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.778 6.813 -7.435 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.535 7.368 -5.790 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.553 5.348 -5.381 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -3.961 6.391 -5.401 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -4.516 4.500 -6.748 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -4.249 5.828 -7.860 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.979 3.980 -7.298 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -4.427 5.247 -9.513 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -3.701 4.484 -10.932 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -1.071 2.989 -9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -1.810 3.211 -10.710 1.00 0.00 H new ATOM 967 N SER A 79 -5.259 8.602 -7.885 1.00 0.00 N ATOM 968 CA SER A 79 -6.250 8.512 -8.952 1.00 0.00 C ATOM 969 C SER A 79 -7.308 9.599 -8.781 1.00 0.00 C ATOM 970 O SER A 79 -7.538 10.072 -7.674 1.00 0.00 O ATOM 971 CB SER A 79 -6.904 7.123 -8.960 1.00 0.00 C ATOM 972 OG SER A 79 -5.990 6.138 -9.408 1.00 0.00 O ATOM 0 H SER A 79 -5.628 8.957 -7.003 1.00 0.00 H new ATOM 0 HA SER A 79 -5.748 8.661 -9.908 1.00 0.00 H new ATOM 0 HB2 SER A 79 -7.251 6.874 -7.957 1.00 0.00 H new ATOM 0 HB3 SER A 79 -7.781 7.133 -9.607 1.00 0.00 H new ATOM 0 HG SER A 79 -6.199 5.280 -8.983 1.00 0.00 H new ATOM 978 N PRO A 80 -7.971 10.014 -9.874 1.00 0.00 N ATOM 979 CA PRO A 80 -9.027 11.036 -9.824 1.00 0.00 C ATOM 980 C PRO A 80 -10.355 10.475 -9.309 1.00 0.00 C ATOM 981 O PRO A 80 -11.432 10.956 -9.672 1.00 0.00 O ATOM 982 CB PRO A 80 -9.161 11.449 -11.288 1.00 0.00 C ATOM 983 CG PRO A 80 -8.832 10.208 -12.040 1.00 0.00 C ATOM 984 CD PRO A 80 -7.747 9.528 -11.251 1.00 0.00 C ATOM 0 HA PRO A 80 -8.782 11.853 -9.146 1.00 0.00 H new ATOM 0 HB2 PRO A 80 -10.168 11.798 -11.514 1.00 0.00 H new ATOM 0 HB3 PRO A 80 -8.478 12.261 -11.538 1.00 0.00 H new ATOM 0 HG2 PRO A 80 -9.707 9.565 -12.136 1.00 0.00 H new ATOM 0 HG3 PRO A 80 -8.494 10.440 -13.050 1.00 0.00 H new ATOM 0 HD2 PRO A 80 -7.826 8.443 -11.312 1.00 0.00 H new ATOM 0 HD3 PRO A 80 -6.756 9.797 -11.616 1.00 0.00 H new ATOM 992 N ARG A 81 -10.261 9.468 -8.456 1.00 0.00 N ATOM 993 CA ARG A 81 -11.423 8.772 -7.936 1.00 0.00 C ATOM 994 C ARG A 81 -11.584 9.048 -6.445 1.00 0.00 C ATOM 995 O ARG A 81 -10.858 8.426 -5.649 1.00 0.00 O ATOM 996 CB ARG A 81 -11.264 7.271 -8.173 1.00 0.00 C ATOM 997 CG ARG A 81 -12.427 6.440 -7.658 1.00 0.00 C ATOM 998 CD ARG A 81 -12.144 4.954 -7.783 1.00 0.00 C ATOM 999 NE ARG A 81 -10.930 4.572 -7.062 1.00 0.00 N ATOM 1000 CZ ARG A 81 -10.219 3.483 -7.331 1.00 0.00 C ATOM 1001 NH1 ARG A 81 -10.594 2.660 -8.304 1.00 0.00 N ATOM 1002 NH2 ARG A 81 -9.118 3.226 -6.635 1.00 0.00 N ATOM 1003 OXT ARG A 81 -12.441 9.882 -6.077 1.00 0.00 O ATOM 0 H ARG A 81 -9.373 9.110 -8.105 1.00 0.00 H new ATOM 0 HA ARG A 81 -12.313 9.130 -8.453 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -11.148 7.092 -9.242 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -10.347 6.932 -7.691 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -12.620 6.689 -6.614 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -13.329 6.688 -8.217 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -12.991 4.388 -7.395 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -12.040 4.691 -8.836 1.00 0.00 H new ATOM 0 HE ARG A 81 -10.610 5.179 -6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -11.432 2.863 -8.849 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -10.044 1.825 -8.506 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -8.821 3.864 -5.897 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -8.569 2.391 -6.839 1.00 0.00 H new TER 1017 ARG A 81