USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 379 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 46 TYR OH : rot 46:sc= 0.792 USER MOD Set 1.2: A 50 MET CE :methyl -162:sc= 0 (180deg=-0.595) USER MOD Set 2.1: A 12 ASN : amide:sc= 0.0806 K(o=0.057,f=-1.5) USER MOD Set 2.2: A 42 GLN : amide:sc= -0.0239 K(o=0.057,f=-1.8!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 1.06 (180deg=1.06) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 6 GLN : amide:sc= -0.0404 K(o=-0.04,f=-2.7!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot -68:sc= 1.25 USER MOD Single : A 18 GLN : amide:sc= 0.00851 X(o=0.0085,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0409 X(o=-0.041,f=-0.025) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0307 X(o=-0.031,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 34 GLN : amide:sc= 0.864 K(o=0.86,f=-0.6) USER MOD Single : A 35 GLN : amide:sc= -0.0516 X(o=-0.052,f=-0.052) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 HIS : no HD1:sc= -0.0101 X(o=-0.01,f=-0.33) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc=-0.00342 X(o=-0.0034,f=-0.005) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 53 N LYS A 4 5.110 -0.673 -5.151 1.00 25.00 N ATOM 54 CA LYS A 4 5.304 0.512 -5.998 1.00 25.00 C ATOM 55 C LYS A 4 4.733 0.428 -7.416 1.00 25.00 C ATOM 56 O LYS A 4 4.079 1.360 -7.875 1.00 25.00 O ATOM 57 CB LYS A 4 6.797 0.807 -6.106 1.00 25.00 C ATOM 58 CG LYS A 4 7.444 1.361 -4.828 1.00 25.00 C ATOM 59 CD LYS A 4 6.938 2.763 -4.469 1.00 25.00 C ATOM 60 CE LYS A 4 7.689 3.331 -3.273 1.00 25.00 C ATOM 61 NZ LYS A 4 7.134 4.667 -2.875 1.00 25.00 N ATOM 0 HA LYS A 4 4.743 1.303 -5.500 1.00 25.00 H new ATOM 0 HB2 LYS A 4 7.314 -0.110 -6.388 1.00 25.00 H new ATOM 0 HB3 LYS A 4 6.953 1.522 -6.914 1.00 25.00 H new ATOM 0 HG2 LYS A 4 7.241 0.683 -3.999 1.00 25.00 H new ATOM 0 HG3 LYS A 4 8.526 1.392 -4.957 1.00 25.00 H new ATOM 0 HD2 LYS A 4 7.059 3.426 -5.326 1.00 25.00 H new ATOM 0 HD3 LYS A 4 5.872 2.721 -4.246 1.00 25.00 H new ATOM 0 HE2 LYS A 4 7.619 2.639 -2.433 1.00 25.00 H new ATOM 0 HE3 LYS A 4 8.747 3.431 -3.517 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 7.663 5.033 -2.058 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 7.223 5.331 -3.671 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 6.131 4.564 -2.621 1.00 25.00 H new ATOM 75 N GLN A 5 4.982 -0.667 -8.121 1.00 25.00 N ATOM 76 CA GLN A 5 4.560 -0.770 -9.523 1.00 25.00 C ATOM 77 C GLN A 5 3.037 -0.821 -9.718 1.00 25.00 C ATOM 78 O GLN A 5 2.543 -0.462 -10.777 1.00 25.00 O ATOM 79 CB GLN A 5 5.242 -1.952 -10.234 1.00 25.00 C ATOM 80 CG GLN A 5 4.874 -3.338 -9.721 1.00 25.00 C ATOM 81 CD GLN A 5 5.517 -4.422 -10.562 1.00 25.00 C ATOM 82 OE1 GLN A 5 5.232 -4.551 -11.734 1.00 25.00 O ATOM 83 NE2 GLN A 5 6.385 -5.192 -9.967 1.00 25.00 N ATOM 0 H GLN A 5 5.466 -1.488 -7.758 1.00 25.00 H new ATOM 0 HA GLN A 5 4.891 0.159 -9.988 1.00 25.00 H new ATOM 0 HB2 GLN A 5 4.999 -1.902 -11.295 1.00 25.00 H new ATOM 0 HB3 GLN A 5 6.322 -1.829 -10.148 1.00 25.00 H new ATOM 0 HG2 GLN A 5 5.193 -3.441 -8.684 1.00 25.00 H new ATOM 0 HG3 GLN A 5 3.791 -3.458 -9.735 1.00 25.00 H new ATOM 0 HE21 GLN A 5 6.598 -5.052 -8.979 1.00 25.00 H new ATOM 0 HE22 GLN A 5 6.851 -5.934 -10.489 1.00 25.00 H new ATOM 92 N GLN A 6 2.292 -1.218 -8.692 1.00 25.00 N ATOM 93 CA GLN A 6 0.826 -1.244 -8.785 1.00 25.00 C ATOM 94 C GLN A 6 0.295 0.168 -9.028 1.00 25.00 C ATOM 95 O GLN A 6 -0.651 0.376 -9.774 1.00 25.00 O ATOM 96 CB GLN A 6 0.222 -1.774 -7.483 1.00 25.00 C ATOM 97 CG GLN A 6 0.459 -3.269 -7.236 1.00 25.00 C ATOM 98 CD GLN A 6 -0.535 -4.146 -7.979 1.00 25.00 C ATOM 99 OE1 GLN A 6 -0.860 -3.907 -9.124 1.00 25.00 O ATOM 100 NE2 GLN A 6 -1.009 -5.170 -7.323 1.00 25.00 N ATOM 0 H GLN A 6 2.667 -1.524 -7.794 1.00 25.00 H new ATOM 0 HA GLN A 6 0.546 -1.896 -9.612 1.00 25.00 H new ATOM 0 HB2 GLN A 6 0.638 -1.210 -6.648 1.00 25.00 H new ATOM 0 HB3 GLN A 6 -0.852 -1.586 -7.492 1.00 25.00 H new ATOM 0 HG2 GLN A 6 1.471 -3.529 -7.546 1.00 25.00 H new ATOM 0 HG3 GLN A 6 0.391 -3.473 -6.167 1.00 25.00 H new ATOM 0 HE21 GLN A 6 -0.714 -5.341 -6.362 1.00 25.00 H new ATOM 0 HE22 GLN A 6 -1.674 -5.799 -7.772 1.00 25.00 H new ATOM 109 N ILE A 7 0.942 1.134 -8.397 1.00 25.00 N ATOM 110 CA ILE A 7 0.539 2.527 -8.503 1.00 25.00 C ATOM 111 C ILE A 7 0.794 3.009 -9.935 1.00 25.00 C ATOM 112 O ILE A 7 -0.013 3.735 -10.501 1.00 25.00 O ATOM 113 CB ILE A 7 1.324 3.396 -7.481 1.00 25.00 C ATOM 114 CG1 ILE A 7 1.088 2.883 -6.046 1.00 25.00 C ATOM 115 CG2 ILE A 7 0.912 4.877 -7.575 1.00 25.00 C ATOM 116 CD1 ILE A 7 2.265 3.116 -5.118 1.00 25.00 C ATOM 0 H ILE A 7 1.755 0.977 -7.801 1.00 25.00 H new ATOM 0 HA ILE A 7 -0.523 2.621 -8.275 1.00 25.00 H new ATOM 0 HB ILE A 7 2.384 3.316 -7.724 1.00 25.00 H new ATOM 0 HG12 ILE A 7 0.207 3.375 -5.633 1.00 25.00 H new ATOM 0 HG13 ILE A 7 0.870 1.816 -6.082 1.00 25.00 H new ATOM 0 HG21 ILE A 7 1.478 5.459 -6.848 1.00 25.00 H new ATOM 0 HG22 ILE A 7 1.119 5.249 -8.578 1.00 25.00 H new ATOM 0 HG23 ILE A 7 -0.153 4.972 -7.365 1.00 25.00 H new ATOM 0 HD11 ILE A 7 2.028 2.730 -4.126 1.00 25.00 H new ATOM 0 HD12 ILE A 7 3.143 2.601 -5.508 1.00 25.00 H new ATOM 0 HD13 ILE A 7 2.470 4.184 -5.052 1.00 25.00 H new ATOM 128 N MET A 8 1.886 2.557 -10.544 1.00 25.00 N ATOM 129 CA MET A 8 2.196 2.933 -11.923 1.00 25.00 C ATOM 130 C MET A 8 1.164 2.370 -12.890 1.00 25.00 C ATOM 131 O MET A 8 0.793 3.024 -13.854 1.00 25.00 O ATOM 132 CB MET A 8 3.589 2.448 -12.333 1.00 25.00 C ATOM 133 CG MET A 8 4.699 3.013 -11.467 1.00 25.00 C ATOM 134 SD MET A 8 6.337 2.664 -12.106 1.00 25.00 S ATOM 135 CE MET A 8 6.547 4.030 -13.312 1.00 25.00 C ATOM 0 H MET A 8 2.568 1.934 -10.110 1.00 25.00 H new ATOM 0 HA MET A 8 2.173 4.022 -11.969 1.00 25.00 H new ATOM 0 HB2 MET A 8 3.617 1.360 -12.283 1.00 25.00 H new ATOM 0 HB3 MET A 8 3.771 2.724 -13.372 1.00 25.00 H new ATOM 0 HG2 MET A 8 4.571 4.092 -11.382 1.00 25.00 H new ATOM 0 HG3 MET A 8 4.612 2.601 -10.462 1.00 25.00 H new ATOM 0 HE1 MET A 8 7.522 3.946 -13.791 1.00 25.00 H new ATOM 0 HE2 MET A 8 5.765 3.971 -14.069 1.00 25.00 H new ATOM 0 HE3 MET A 8 6.479 4.987 -12.794 1.00 25.00 H new ATOM 145 N ALA A 9 0.687 1.163 -12.619 1.00 25.00 N ATOM 146 CA ALA A 9 -0.328 0.532 -13.459 1.00 25.00 C ATOM 147 C ALA A 9 -1.653 1.294 -13.344 1.00 25.00 C ATOM 148 O ALA A 9 -2.346 1.517 -14.331 1.00 25.00 O ATOM 149 CB ALA A 9 -0.502 -0.937 -13.059 1.00 25.00 C ATOM 0 H ALA A 9 0.985 0.599 -11.824 1.00 25.00 H new ATOM 0 HA ALA A 9 -0.005 0.566 -14.499 1.00 25.00 H new ATOM 0 HB1 ALA A 9 -1.261 -1.399 -13.691 1.00 25.00 H new ATOM 0 HB2 ALA A 9 0.444 -1.463 -13.185 1.00 25.00 H new ATOM 0 HB3 ALA A 9 -0.814 -0.996 -12.016 1.00 25.00 H new ATOM 155 N ALA A 10 -1.997 1.713 -12.132 1.00 25.00 N ATOM 156 CA ALA A 10 -3.228 2.468 -11.915 1.00 25.00 C ATOM 157 C ALA A 10 -3.154 3.824 -12.629 1.00 25.00 C ATOM 158 O ALA A 10 -4.083 4.229 -13.320 1.00 25.00 O ATOM 159 CB ALA A 10 -3.476 2.657 -10.408 1.00 25.00 C ATOM 0 H ALA A 10 -1.447 1.545 -11.290 1.00 25.00 H new ATOM 0 HA ALA A 10 -4.064 1.907 -12.333 1.00 25.00 H new ATOM 0 HB1 ALA A 10 -4.397 3.221 -10.259 1.00 25.00 H new ATOM 0 HB2 ALA A 10 -3.566 1.682 -9.929 1.00 25.00 H new ATOM 0 HB3 ALA A 10 -2.641 3.202 -9.967 1.00 25.00 H new ATOM 165 N LEU A 11 -2.026 4.502 -12.467 1.00 25.00 N ATOM 166 CA LEU A 11 -1.810 5.805 -13.090 1.00 25.00 C ATOM 167 C LEU A 11 -1.826 5.685 -14.605 1.00 25.00 C ATOM 168 O LEU A 11 -2.290 6.589 -15.291 1.00 25.00 O ATOM 169 CB LEU A 11 -0.469 6.404 -12.650 1.00 25.00 C ATOM 170 CG LEU A 11 -0.417 6.980 -11.224 1.00 25.00 C ATOM 171 CD1 LEU A 11 1.029 7.297 -10.864 1.00 25.00 C ATOM 172 CD2 LEU A 11 -1.267 8.241 -11.083 1.00 25.00 C ATOM 0 H LEU A 11 -1.241 4.171 -11.906 1.00 25.00 H new ATOM 0 HA LEU A 11 -2.619 6.461 -12.770 1.00 25.00 H new ATOM 0 HB2 LEU A 11 0.296 5.632 -12.736 1.00 25.00 H new ATOM 0 HB3 LEU A 11 -0.202 7.196 -13.349 1.00 25.00 H new ATOM 0 HG LEU A 11 -0.824 6.231 -10.545 1.00 25.00 H new ATOM 0 HD11 LEU A 11 1.071 7.706 -9.854 1.00 25.00 H new ATOM 0 HD12 LEU A 11 1.624 6.385 -10.912 1.00 25.00 H new ATOM 0 HD13 LEU A 11 1.427 8.028 -11.568 1.00 25.00 H new ATOM 0 HD21 LEU A 11 -1.200 8.612 -10.060 1.00 25.00 H new ATOM 0 HD22 LEU A 11 -0.903 9.004 -11.771 1.00 25.00 H new ATOM 0 HD23 LEU A 11 -2.306 8.008 -11.317 1.00 25.00 H new ATOM 184 N ASN A 12 -1.356 4.558 -15.122 1.00 25.00 N ATOM 185 CA ASN A 12 -1.358 4.313 -16.562 1.00 25.00 C ATOM 186 C ASN A 12 -2.768 4.405 -17.106 1.00 25.00 C ATOM 187 O ASN A 12 -3.026 5.137 -18.050 1.00 25.00 O ATOM 188 CB ASN A 12 -0.784 2.932 -16.872 1.00 25.00 C ATOM 189 CG ASN A 12 0.458 3.006 -17.703 1.00 25.00 C ATOM 190 OD1 ASN A 12 0.408 3.003 -18.913 1.00 25.00 O ATOM 191 ND2 ASN A 12 1.586 3.097 -17.049 1.00 25.00 N ATOM 0 H ASN A 12 -0.967 3.796 -14.566 1.00 25.00 H new ATOM 0 HA ASN A 12 -0.736 5.071 -17.037 1.00 25.00 H new ATOM 0 HB2 ASN A 12 -0.563 2.415 -15.938 1.00 25.00 H new ATOM 0 HB3 ASN A 12 -1.534 2.339 -17.395 1.00 25.00 H new ATOM 0 HD21 ASN A 12 2.467 3.169 -17.559 1.00 25.00 H new ATOM 0 HD22 ASN A 12 1.586 3.096 -16.029 1.00 25.00 H new ATOM 198 N SER A 13 -3.693 3.690 -16.483 1.00 25.00 N ATOM 199 CA SER A 13 -5.085 3.709 -16.924 1.00 25.00 C ATOM 200 C SER A 13 -5.731 5.082 -16.746 1.00 25.00 C ATOM 201 O SER A 13 -6.535 5.510 -17.561 1.00 25.00 O ATOM 202 CB SER A 13 -5.882 2.674 -16.139 1.00 25.00 C ATOM 203 OG SER A 13 -5.257 1.409 -16.248 1.00 25.00 O ATOM 0 H SER A 13 -3.510 3.093 -15.677 1.00 25.00 H new ATOM 0 HA SER A 13 -5.093 3.474 -17.988 1.00 25.00 H new ATOM 0 HB2 SER A 13 -5.948 2.969 -15.092 1.00 25.00 H new ATOM 0 HB3 SER A 13 -6.902 2.621 -16.520 1.00 25.00 H new ATOM 0 HG SER A 13 -5.770 0.746 -15.741 1.00 25.00 H new ATOM 209 N GLN A 14 -5.381 5.770 -15.664 1.00 25.00 N ATOM 210 CA GLN A 14 -5.979 7.070 -15.354 1.00 25.00 C ATOM 211 C GLN A 14 -5.514 8.181 -16.296 1.00 25.00 C ATOM 212 O GLN A 14 -6.232 9.149 -16.510 1.00 25.00 O ATOM 213 CB GLN A 14 -5.646 7.477 -13.912 1.00 25.00 C ATOM 214 CG GLN A 14 -6.272 6.583 -12.851 1.00 25.00 C ATOM 215 CD GLN A 14 -7.687 6.983 -12.514 1.00 25.00 C ATOM 216 OE1 GLN A 14 -7.916 7.809 -11.650 1.00 25.00 O ATOM 217 NE2 GLN A 14 -8.644 6.395 -13.182 1.00 25.00 N ATOM 0 H GLN A 14 -4.688 5.452 -14.986 1.00 25.00 H new ATOM 0 HA GLN A 14 -7.055 6.950 -15.483 1.00 25.00 H new ATOM 0 HB2 GLN A 14 -4.563 7.469 -13.785 1.00 25.00 H new ATOM 0 HB3 GLN A 14 -5.979 8.502 -13.750 1.00 25.00 H new ATOM 0 HG2 GLN A 14 -6.264 5.551 -13.201 1.00 25.00 H new ATOM 0 HG3 GLN A 14 -5.664 6.618 -11.947 1.00 25.00 H new ATOM 0 HE21 GLN A 14 -8.417 5.707 -13.900 1.00 25.00 H new ATOM 0 HE22 GLN A 14 -9.618 6.624 -12.985 1.00 25.00 H new ATOM 226 N THR A 15 -4.313 8.056 -16.836 1.00 25.00 N ATOM 227 CA THR A 15 -3.735 9.113 -17.663 1.00 25.00 C ATOM 228 C THR A 15 -3.595 8.719 -19.125 1.00 25.00 C ATOM 229 O THR A 15 -3.021 9.458 -19.914 1.00 25.00 O ATOM 230 CB THR A 15 -2.340 9.527 -17.141 1.00 25.00 C ATOM 231 OG1 THR A 15 -1.468 8.391 -17.139 1.00 25.00 O ATOM 232 CG2 THR A 15 -2.423 10.071 -15.714 1.00 25.00 C ATOM 0 H THR A 15 -3.717 7.237 -16.719 1.00 25.00 H new ATOM 0 HA THR A 15 -4.434 9.947 -17.596 1.00 25.00 H new ATOM 0 HB THR A 15 -1.956 10.306 -17.800 1.00 25.00 H new ATOM 0 HG1 THR A 15 -1.772 7.746 -16.467 1.00 25.00 H new ATOM 0 HG21 THR A 15 -1.427 10.354 -15.374 1.00 25.00 H new ATOM 0 HG22 THR A 15 -3.075 10.945 -15.695 1.00 25.00 H new ATOM 0 HG23 THR A 15 -2.827 9.303 -15.055 1.00 25.00 H new ATOM 240 N ALA A 16 -4.108 7.548 -19.488 1.00 25.00 N ATOM 241 CA ALA A 16 -3.934 7.006 -20.838 1.00 25.00 C ATOM 242 C ALA A 16 -4.362 7.972 -21.949 1.00 25.00 C ATOM 243 O ALA A 16 -3.521 8.489 -22.685 1.00 25.00 O ATOM 244 CB ALA A 16 -4.702 5.675 -20.965 1.00 25.00 C ATOM 0 H ALA A 16 -4.651 6.951 -18.865 1.00 25.00 H new ATOM 0 HA ALA A 16 -2.865 6.843 -20.975 1.00 25.00 H new ATOM 0 HB1 ALA A 16 -4.571 5.274 -21.970 1.00 25.00 H new ATOM 0 HB2 ALA A 16 -4.317 4.962 -20.236 1.00 25.00 H new ATOM 0 HB3 ALA A 16 -5.762 5.847 -20.778 1.00 25.00 H new ATOM 250 N VAL A 17 -5.657 8.238 -22.063 1.00 25.00 N ATOM 251 CA VAL A 17 -6.136 9.110 -23.136 1.00 25.00 C ATOM 252 C VAL A 17 -5.718 10.561 -22.879 1.00 25.00 C ATOM 253 O VAL A 17 -5.512 11.336 -23.808 1.00 25.00 O ATOM 254 CB VAL A 17 -7.680 8.974 -23.327 1.00 25.00 C ATOM 255 CG1 VAL A 17 -8.467 9.622 -22.176 1.00 25.00 C ATOM 256 CG2 VAL A 17 -8.118 9.563 -24.678 1.00 25.00 C ATOM 0 H VAL A 17 -6.382 7.874 -21.444 1.00 25.00 H new ATOM 0 HA VAL A 17 -5.670 8.793 -24.069 1.00 25.00 H new ATOM 0 HB VAL A 17 -7.909 7.908 -23.318 1.00 25.00 H new ATOM 0 HG11 VAL A 17 -9.536 9.502 -22.353 1.00 25.00 H new ATOM 0 HG12 VAL A 17 -8.199 9.141 -21.236 1.00 25.00 H new ATOM 0 HG13 VAL A 17 -8.225 10.683 -22.122 1.00 25.00 H new ATOM 0 HG21 VAL A 17 -9.197 9.457 -24.789 1.00 25.00 H new ATOM 0 HG22 VAL A 17 -7.851 10.619 -24.718 1.00 25.00 H new ATOM 0 HG23 VAL A 17 -7.616 9.031 -25.487 1.00 25.00 H new ATOM 266 N GLN A 18 -5.542 10.908 -21.606 1.00 25.00 N ATOM 267 CA GLN A 18 -5.129 12.258 -21.215 1.00 25.00 C ATOM 268 C GLN A 18 -3.777 12.601 -21.838 1.00 25.00 C ATOM 269 O GLN A 18 -3.605 13.663 -22.429 1.00 25.00 O ATOM 270 CB GLN A 18 -5.046 12.328 -19.685 1.00 25.00 C ATOM 271 CG GLN A 18 -4.693 13.692 -19.131 1.00 25.00 C ATOM 272 CD GLN A 18 -4.604 13.680 -17.619 1.00 25.00 C ATOM 273 OE1 GLN A 18 -5.589 13.493 -16.933 1.00 25.00 O ATOM 274 NE2 GLN A 18 -3.418 13.858 -17.104 1.00 25.00 N ATOM 0 H GLN A 18 -5.679 10.270 -20.822 1.00 25.00 H new ATOM 0 HA GLN A 18 -5.860 12.983 -21.574 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -6.005 12.019 -19.268 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -4.303 11.608 -19.342 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -3.740 14.018 -19.548 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -5.444 14.417 -19.445 1.00 25.00 H new ATOM 0 HE21 GLN A 18 -2.615 14.012 -17.714 1.00 25.00 H new ATOM 0 HE22 GLN A 18 -3.294 13.843 -16.092 1.00 25.00 H new ATOM 283 N PHE A 19 -2.824 11.688 -21.721 1.00 25.00 N ATOM 284 CA PHE A 19 -1.501 11.912 -22.280 1.00 25.00 C ATOM 285 C PHE A 19 -1.473 11.588 -23.768 1.00 25.00 C ATOM 286 O PHE A 19 -0.662 12.138 -24.495 1.00 25.00 O ATOM 287 CB PHE A 19 -0.463 11.062 -21.547 1.00 25.00 C ATOM 288 CG PHE A 19 -0.166 11.523 -20.131 1.00 25.00 C ATOM 289 CD1 PHE A 19 -0.421 12.850 -19.699 1.00 25.00 C ATOM 290 CD2 PHE A 19 0.416 10.617 -19.219 1.00 25.00 C ATOM 291 CE1 PHE A 19 -0.113 13.249 -18.380 1.00 25.00 C ATOM 292 CE2 PHE A 19 0.734 11.014 -17.901 1.00 25.00 C ATOM 293 CZ PHE A 19 0.468 12.329 -17.478 1.00 25.00 C ATOM 0 H PHE A 19 -2.941 10.792 -21.248 1.00 25.00 H new ATOM 0 HA PHE A 19 -1.258 12.967 -22.151 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -0.813 10.030 -21.515 1.00 25.00 H new ATOM 0 HB3 PHE A 19 0.464 11.067 -22.120 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.855 13.562 -20.386 1.00 25.00 H new ATOM 0 HD2 PHE A 19 0.622 9.604 -19.533 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -0.322 14.259 -18.060 1.00 25.00 H new ATOM 0 HE2 PHE A 19 1.182 10.307 -17.218 1.00 25.00 H new ATOM 0 HZ PHE A 19 0.706 12.634 -16.470 1.00 25.00 H new ATOM 303 N GLN A 20 -2.368 10.732 -24.235 1.00 25.00 N ATOM 304 CA GLN A 20 -2.428 10.397 -25.660 1.00 25.00 C ATOM 305 C GLN A 20 -2.755 11.624 -26.497 1.00 25.00 C ATOM 306 O GLN A 20 -2.158 11.840 -27.548 1.00 25.00 O ATOM 307 CB GLN A 20 -3.475 9.313 -25.918 1.00 25.00 C ATOM 308 CG GLN A 20 -3.444 8.742 -27.330 1.00 25.00 C ATOM 309 CD GLN A 20 -4.557 7.750 -27.568 1.00 25.00 C ATOM 310 OE1 GLN A 20 -4.974 7.042 -26.670 1.00 25.00 O ATOM 311 NE2 GLN A 20 -5.039 7.688 -28.782 1.00 25.00 N ATOM 0 H GLN A 20 -3.061 10.256 -23.657 1.00 25.00 H new ATOM 0 HA GLN A 20 -1.446 10.024 -25.950 1.00 25.00 H new ATOM 0 HB2 GLN A 20 -3.325 8.501 -25.206 1.00 25.00 H new ATOM 0 HB3 GLN A 20 -4.465 9.726 -25.726 1.00 25.00 H new ATOM 0 HG2 GLN A 20 -3.524 9.556 -28.051 1.00 25.00 H new ATOM 0 HG3 GLN A 20 -2.484 8.256 -27.503 1.00 25.00 H new ATOM 0 HE21 GLN A 20 -4.666 8.296 -29.511 1.00 25.00 H new ATOM 0 HE22 GLN A 20 -5.788 7.031 -29.000 1.00 25.00 H new ATOM 320 N GLN A 21 -3.678 12.448 -26.023 1.00 25.00 N ATOM 321 CA GLN A 21 -4.058 13.658 -26.751 1.00 25.00 C ATOM 322 C GLN A 21 -2.858 14.596 -26.860 1.00 25.00 C ATOM 323 O GLN A 21 -2.616 15.189 -27.909 1.00 25.00 O ATOM 324 CB GLN A 21 -5.208 14.372 -26.030 1.00 25.00 C ATOM 325 CG GLN A 21 -6.538 13.623 -26.070 1.00 25.00 C ATOM 326 CD GLN A 21 -7.243 13.752 -27.402 1.00 25.00 C ATOM 327 OE1 GLN A 21 -6.889 13.105 -28.369 1.00 25.00 O ATOM 328 NE2 GLN A 21 -8.252 14.580 -27.449 1.00 25.00 N ATOM 0 H GLN A 21 -4.177 12.306 -25.145 1.00 25.00 H new ATOM 0 HA GLN A 21 -4.388 13.376 -27.751 1.00 25.00 H new ATOM 0 HB2 GLN A 21 -4.925 14.531 -24.989 1.00 25.00 H new ATOM 0 HB3 GLN A 21 -5.346 15.357 -26.477 1.00 25.00 H new ATOM 0 HG2 GLN A 21 -6.362 12.568 -25.858 1.00 25.00 H new ATOM 0 HG3 GLN A 21 -7.188 14.003 -25.282 1.00 25.00 H new ATOM 0 HE21 GLN A 21 -8.520 15.106 -26.617 1.00 25.00 H new ATOM 0 HE22 GLN A 21 -8.772 14.701 -28.318 1.00 25.00 H new ATOM 337 N TYR A 22 -2.079 14.698 -25.795 1.00 25.00 N ATOM 338 CA TYR A 22 -0.880 15.530 -25.810 1.00 25.00 C ATOM 339 C TYR A 22 0.202 14.946 -26.713 1.00 25.00 C ATOM 340 O TYR A 22 0.842 15.659 -27.472 1.00 25.00 O ATOM 341 CB TYR A 22 -0.323 15.670 -24.397 1.00 25.00 C ATOM 342 CG TYR A 22 0.977 16.443 -24.366 1.00 25.00 C ATOM 343 CD1 TYR A 22 0.991 17.842 -24.538 1.00 25.00 C ATOM 344 CD2 TYR A 22 2.207 15.771 -24.203 1.00 25.00 C ATOM 345 CE1 TYR A 22 2.219 18.558 -24.548 1.00 25.00 C ATOM 346 CE2 TYR A 22 3.430 16.492 -24.198 1.00 25.00 C ATOM 347 CZ TYR A 22 3.419 17.876 -24.374 1.00 25.00 C ATOM 348 OH TYR A 22 4.599 18.576 -24.393 1.00 25.00 O ATOM 0 H TYR A 22 -2.252 14.218 -24.911 1.00 25.00 H new ATOM 0 HA TYR A 22 -1.167 16.506 -26.201 1.00 25.00 H new ATOM 0 HB2 TYR A 22 -1.057 16.173 -23.768 1.00 25.00 H new ATOM 0 HB3 TYR A 22 -0.164 14.679 -23.972 1.00 25.00 H new ATOM 0 HD1 TYR A 22 0.060 18.375 -24.663 1.00 25.00 H new ATOM 0 HD2 TYR A 22 2.218 14.698 -24.081 1.00 25.00 H new ATOM 0 HE1 TYR A 22 2.220 19.629 -24.690 1.00 25.00 H new ATOM 0 HE2 TYR A 22 4.366 15.971 -24.058 1.00 25.00 H new ATOM 0 HH TYR A 22 5.348 17.959 -24.257 1.00 25.00 H new ATOM 358 N ALA A 23 0.406 13.641 -26.634 1.00 25.00 N ATOM 359 CA ALA A 23 1.443 12.988 -27.416 1.00 25.00 C ATOM 360 C ALA A 23 1.195 13.155 -28.913 1.00 25.00 C ATOM 361 O ALA A 23 2.130 13.346 -29.688 1.00 25.00 O ATOM 362 CB ALA A 23 1.522 11.519 -27.046 1.00 25.00 C ATOM 0 H ALA A 23 -0.132 13.013 -26.037 1.00 25.00 H new ATOM 0 HA ALA A 23 2.397 13.463 -27.186 1.00 25.00 H new ATOM 0 HB1 ALA A 23 2.301 11.037 -27.636 1.00 25.00 H new ATOM 0 HB2 ALA A 23 1.758 11.423 -25.986 1.00 25.00 H new ATOM 0 HB3 ALA A 23 0.564 11.040 -27.250 1.00 25.00 H new ATOM 368 N ALA A 24 -0.065 13.116 -29.311 1.00 25.00 N ATOM 369 CA ALA A 24 -0.437 13.276 -30.710 1.00 25.00 C ATOM 370 C ALA A 24 -0.125 14.686 -31.219 1.00 25.00 C ATOM 371 O ALA A 24 0.108 14.877 -32.404 1.00 25.00 O ATOM 372 CB ALA A 24 -1.922 12.959 -30.885 1.00 25.00 C ATOM 0 H ALA A 24 -0.855 12.974 -28.681 1.00 25.00 H new ATOM 0 HA ALA A 24 0.155 12.579 -31.303 1.00 25.00 H new ATOM 0 HB1 ALA A 24 -2.199 13.079 -31.932 1.00 25.00 H new ATOM 0 HB2 ALA A 24 -2.114 11.932 -30.575 1.00 25.00 H new ATOM 0 HB3 ALA A 24 -2.514 13.640 -30.273 1.00 25.00 H new ATOM 378 N GLN A 25 -0.099 15.659 -30.317 1.00 25.00 N ATOM 379 CA GLN A 25 0.221 17.040 -30.681 1.00 25.00 C ATOM 380 C GLN A 25 1.729 17.191 -30.895 1.00 25.00 C ATOM 381 O GLN A 25 2.176 18.029 -31.669 1.00 25.00 O ATOM 382 CB GLN A 25 -0.248 17.977 -29.557 1.00 25.00 C ATOM 383 CG GLN A 25 -0.251 19.452 -29.914 1.00 25.00 C ATOM 384 CD GLN A 25 -0.842 20.293 -28.808 1.00 25.00 C ATOM 385 OE1 GLN A 25 -0.156 20.721 -27.898 1.00 25.00 O ATOM 386 NE2 GLN A 25 -2.126 20.523 -28.878 1.00 25.00 N ATOM 0 H GLN A 25 -0.295 15.520 -29.326 1.00 25.00 H new ATOM 0 HA GLN A 25 -0.288 17.300 -31.609 1.00 25.00 H new ATOM 0 HB2 GLN A 25 -1.256 17.688 -29.260 1.00 25.00 H new ATOM 0 HB3 GLN A 25 0.395 17.830 -28.689 1.00 25.00 H new ATOM 0 HG2 GLN A 25 0.769 19.780 -30.115 1.00 25.00 H new ATOM 0 HG3 GLN A 25 -0.821 19.603 -30.831 1.00 25.00 H new ATOM 0 HE21 GLN A 25 -2.670 20.148 -29.655 1.00 25.00 H new ATOM 0 HE22 GLN A 25 -2.585 21.077 -28.155 1.00 25.00 H new ATOM 395 N GLN A 26 2.498 16.373 -30.197 1.00 25.00 N ATOM 396 CA GLN A 26 3.961 16.454 -30.237 1.00 25.00 C ATOM 397 C GLN A 26 4.577 15.605 -31.347 1.00 25.00 C ATOM 398 O GLN A 26 5.481 16.047 -32.046 1.00 25.00 O ATOM 399 CB GLN A 26 4.529 15.977 -28.901 1.00 25.00 C ATOM 400 CG GLN A 26 4.257 16.911 -27.725 1.00 25.00 C ATOM 401 CD GLN A 26 4.931 18.263 -27.863 1.00 25.00 C ATOM 402 OE1 GLN A 26 4.290 19.298 -27.822 1.00 25.00 O ATOM 403 NE2 GLN A 26 6.235 18.259 -28.015 1.00 25.00 N ATOM 0 H GLN A 26 2.137 15.638 -29.589 1.00 25.00 H new ATOM 0 HA GLN A 26 4.213 17.496 -30.434 1.00 25.00 H new ATOM 0 HB2 GLN A 26 4.112 14.996 -28.673 1.00 25.00 H new ATOM 0 HB3 GLN A 26 5.606 15.849 -29.004 1.00 25.00 H new ATOM 0 HG2 GLN A 26 3.181 17.057 -27.628 1.00 25.00 H new ATOM 0 HG3 GLN A 26 4.598 16.435 -26.806 1.00 25.00 H new ATOM 0 HE21 GLN A 26 6.742 17.375 -28.045 1.00 25.00 H new ATOM 0 HE22 GLN A 26 6.741 19.140 -28.103 1.00 25.00 H new ATOM 412 N TYR A 27 4.087 14.382 -31.487 1.00 25.00 N ATOM 413 CA TYR A 27 4.568 13.452 -32.516 1.00 25.00 C ATOM 414 C TYR A 27 3.405 13.013 -33.403 1.00 25.00 C ATOM 415 O TYR A 27 2.991 11.843 -33.374 1.00 25.00 O ATOM 416 CB TYR A 27 5.240 12.231 -31.871 1.00 25.00 C ATOM 417 CG TYR A 27 6.475 12.548 -31.038 1.00 25.00 C ATOM 418 CD1 TYR A 27 7.426 13.506 -31.470 1.00 25.00 C ATOM 419 CD2 TYR A 27 6.728 11.869 -29.824 1.00 25.00 C ATOM 420 CE1 TYR A 27 8.586 13.777 -30.702 1.00 25.00 C ATOM 421 CE2 TYR A 27 7.891 12.136 -29.065 1.00 25.00 C ATOM 422 CZ TYR A 27 8.808 13.089 -29.510 1.00 25.00 C ATOM 423 OH TYR A 27 9.941 13.339 -28.772 1.00 25.00 O ATOM 0 H TYR A 27 3.348 14.001 -30.897 1.00 25.00 H new ATOM 0 HA TYR A 27 5.309 13.963 -33.130 1.00 25.00 H new ATOM 0 HB2 TYR A 27 4.511 11.725 -31.237 1.00 25.00 H new ATOM 0 HB3 TYR A 27 5.519 11.530 -32.657 1.00 25.00 H new ATOM 0 HD1 TYR A 27 7.265 14.037 -32.397 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.021 11.134 -29.470 1.00 25.00 H new ATOM 0 HE1 TYR A 27 9.297 14.516 -31.040 1.00 25.00 H new ATOM 0 HE2 TYR A 27 8.069 11.603 -28.143 1.00 25.00 H new ATOM 0 HH TYR A 27 9.940 12.776 -27.970 1.00 25.00 H new ATOM 433 N PRO A 28 2.831 13.942 -34.194 1.00 25.00 N ATOM 434 CA PRO A 28 1.677 13.488 -34.976 1.00 25.00 C ATOM 435 C PRO A 28 2.087 12.496 -36.063 1.00 25.00 C ATOM 436 O PRO A 28 3.161 12.597 -36.652 1.00 25.00 O ATOM 437 CB PRO A 28 1.130 14.789 -35.563 1.00 25.00 C ATOM 438 CG PRO A 28 2.308 15.665 -35.676 1.00 25.00 C ATOM 439 CD PRO A 28 3.111 15.371 -34.433 1.00 25.00 C ATOM 0 HA PRO A 28 0.940 12.948 -34.382 1.00 25.00 H new ATOM 0 HB2 PRO A 28 0.665 14.622 -36.534 1.00 25.00 H new ATOM 0 HB3 PRO A 28 0.370 15.227 -34.917 1.00 25.00 H new ATOM 0 HG2 PRO A 28 2.879 15.449 -36.579 1.00 25.00 H new ATOM 0 HG3 PRO A 28 2.020 16.715 -35.724 1.00 25.00 H new ATOM 0 HD2 PRO A 28 4.175 15.555 -34.585 1.00 25.00 H new ATOM 0 HD3 PRO A 28 2.798 15.991 -33.593 1.00 25.00 H new ATOM 447 N GLY A 29 1.244 11.497 -36.285 1.00 25.00 N ATOM 448 CA GLY A 29 1.537 10.469 -37.276 1.00 25.00 C ATOM 449 C GLY A 29 2.455 9.357 -36.793 1.00 25.00 C ATOM 450 O GLY A 29 2.517 8.306 -37.415 1.00 25.00 O ATOM 0 H GLY A 29 0.357 11.376 -35.796 1.00 25.00 H new ATOM 0 HA2 GLY A 29 0.598 10.026 -37.608 1.00 25.00 H new ATOM 0 HA3 GLY A 29 1.991 10.943 -38.146 1.00 25.00 H new ATOM 454 N ASN A 30 3.154 9.557 -35.680 1.00 25.00 N ATOM 455 CA ASN A 30 4.078 8.541 -35.171 1.00 25.00 C ATOM 456 C ASN A 30 3.519 7.922 -33.908 1.00 25.00 C ATOM 457 O ASN A 30 3.880 8.305 -32.802 1.00 25.00 O ATOM 458 CB ASN A 30 5.459 9.144 -34.893 1.00 25.00 C ATOM 459 CG ASN A 30 6.333 9.182 -36.114 1.00 25.00 C ATOM 460 OD1 ASN A 30 6.668 10.234 -36.622 1.00 25.00 O ATOM 461 ND2 ASN A 30 6.732 8.024 -36.586 1.00 25.00 N ATOM 0 H ASN A 30 3.102 10.405 -35.115 1.00 25.00 H new ATOM 0 HA ASN A 30 4.191 7.769 -35.932 1.00 25.00 H new ATOM 0 HB2 ASN A 30 5.338 10.156 -34.507 1.00 25.00 H new ATOM 0 HB3 ASN A 30 5.954 8.563 -34.115 1.00 25.00 H new ATOM 0 HD21 ASN A 30 7.342 7.989 -37.403 1.00 25.00 H new ATOM 0 HD22 ASN A 30 6.432 7.159 -36.136 1.00 25.00 H new ATOM 468 N TYR A 31 2.660 6.934 -34.087 1.00 25.00 N ATOM 469 CA TYR A 31 2.057 6.215 -32.963 1.00 25.00 C ATOM 470 C TYR A 31 3.131 5.650 -32.036 1.00 25.00 C ATOM 471 O TYR A 31 3.036 5.753 -30.824 1.00 25.00 O ATOM 472 CB TYR A 31 1.186 5.077 -33.487 1.00 25.00 C ATOM 473 CG TYR A 31 0.781 4.102 -32.404 1.00 25.00 C ATOM 474 CD1 TYR A 31 -0.310 4.373 -31.549 1.00 25.00 C ATOM 475 CD2 TYR A 31 1.502 2.902 -32.221 1.00 25.00 C ATOM 476 CE1 TYR A 31 -0.674 3.454 -30.528 1.00 25.00 C ATOM 477 CE2 TYR A 31 1.144 1.987 -31.201 1.00 25.00 C ATOM 478 CZ TYR A 31 0.058 2.270 -30.366 1.00 25.00 C ATOM 479 OH TYR A 31 -0.280 1.386 -29.372 1.00 25.00 O ATOM 0 H TYR A 31 2.359 6.605 -35.004 1.00 25.00 H new ATOM 0 HA TYR A 31 1.445 6.917 -32.397 1.00 25.00 H new ATOM 0 HB2 TYR A 31 0.290 5.494 -33.948 1.00 25.00 H new ATOM 0 HB3 TYR A 31 1.727 4.542 -34.268 1.00 25.00 H new ATOM 0 HD1 TYR A 31 -0.873 5.287 -31.672 1.00 25.00 H new ATOM 0 HD2 TYR A 31 2.338 2.679 -32.868 1.00 25.00 H new ATOM 0 HE1 TYR A 31 -1.511 3.667 -29.880 1.00 25.00 H new ATOM 0 HE2 TYR A 31 1.707 1.075 -31.068 1.00 25.00 H new ATOM 0 HH TYR A 31 0.327 0.617 -29.398 1.00 25.00 H new ATOM 489 N GLU A 32 4.183 5.093 -32.619 1.00 25.00 N ATOM 490 CA GLU A 32 5.283 4.533 -31.835 1.00 25.00 C ATOM 491 C GLU A 32 5.922 5.573 -30.896 1.00 25.00 C ATOM 492 O GLU A 32 6.106 5.318 -29.716 1.00 25.00 O ATOM 493 CB GLU A 32 6.337 3.939 -32.789 1.00 25.00 C ATOM 494 CG GLU A 32 6.891 4.936 -33.803 1.00 25.00 C ATOM 495 CD GLU A 32 7.637 4.283 -34.927 1.00 25.00 C ATOM 496 OE1 GLU A 32 8.848 4.043 -34.788 1.00 25.00 O ATOM 497 OE2 GLU A 32 7.014 4.063 -35.985 1.00 25.00 O ATOM 0 H GLU A 32 4.301 5.015 -33.629 1.00 25.00 H new ATOM 0 HA GLU A 32 4.878 3.747 -31.198 1.00 25.00 H new ATOM 0 HB2 GLU A 32 7.162 3.541 -32.199 1.00 25.00 H new ATOM 0 HB3 GLU A 32 5.894 3.100 -33.325 1.00 25.00 H new ATOM 0 HG2 GLU A 32 6.068 5.522 -34.213 1.00 25.00 H new ATOM 0 HG3 GLU A 32 7.555 5.633 -33.292 1.00 25.00 H new ATOM 504 N GLN A 33 6.207 6.758 -31.413 1.00 25.00 N ATOM 505 CA GLN A 33 6.843 7.798 -30.621 1.00 25.00 C ATOM 506 C GLN A 33 5.883 8.384 -29.617 1.00 25.00 C ATOM 507 O GLN A 33 6.269 8.727 -28.504 1.00 25.00 O ATOM 508 CB GLN A 33 7.363 8.915 -31.512 1.00 25.00 C ATOM 509 CG GLN A 33 8.492 8.495 -32.445 1.00 25.00 C ATOM 510 CD GLN A 33 8.958 9.624 -33.341 1.00 25.00 C ATOM 511 OE1 GLN A 33 8.823 10.783 -33.016 1.00 25.00 O ATOM 512 NE2 GLN A 33 9.502 9.283 -34.475 1.00 25.00 N ATOM 0 H GLN A 33 6.008 7.023 -32.378 1.00 25.00 H new ATOM 0 HA GLN A 33 7.676 7.334 -30.092 1.00 25.00 H new ATOM 0 HB2 GLN A 33 6.538 9.302 -32.110 1.00 25.00 H new ATOM 0 HB3 GLN A 33 7.712 9.734 -30.883 1.00 25.00 H new ATOM 0 HG2 GLN A 33 9.333 8.136 -31.852 1.00 25.00 H new ATOM 0 HG3 GLN A 33 8.157 7.661 -33.062 1.00 25.00 H new ATOM 0 HE21 GLN A 33 9.600 8.297 -34.717 1.00 25.00 H new ATOM 0 HE22 GLN A 33 9.830 10.002 -35.120 1.00 25.00 H new ATOM 521 N GLN A 34 4.614 8.449 -29.989 1.00 25.00 N ATOM 522 CA GLN A 34 3.584 8.912 -29.070 1.00 25.00 C ATOM 523 C GLN A 34 3.577 8.019 -27.833 1.00 25.00 C ATOM 524 O GLN A 34 3.434 8.505 -26.718 1.00 25.00 O ATOM 525 CB GLN A 34 2.210 8.863 -29.751 1.00 25.00 C ATOM 526 CG GLN A 34 1.951 9.993 -30.724 1.00 25.00 C ATOM 527 CD GLN A 34 0.691 9.766 -31.537 1.00 25.00 C ATOM 528 OE1 GLN A 34 -0.196 9.031 -31.133 1.00 25.00 O ATOM 529 NE2 GLN A 34 0.615 10.380 -32.684 1.00 25.00 N ATOM 0 H GLN A 34 4.273 8.189 -30.915 1.00 25.00 H new ATOM 0 HA GLN A 34 3.796 9.941 -28.779 1.00 25.00 H new ATOM 0 HB2 GLN A 34 2.115 7.915 -30.281 1.00 25.00 H new ATOM 0 HB3 GLN A 34 1.437 8.878 -28.983 1.00 25.00 H new ATOM 0 HG2 GLN A 34 1.864 10.931 -30.175 1.00 25.00 H new ATOM 0 HG3 GLN A 34 2.803 10.095 -31.396 1.00 25.00 H new ATOM 0 HE21 GLN A 34 1.376 10.987 -32.989 1.00 25.00 H new ATOM 0 HE22 GLN A 34 -0.206 10.254 -33.277 1.00 25.00 H new ATOM 538 N GLN A 35 3.783 6.723 -28.020 1.00 25.00 N ATOM 539 CA GLN A 35 3.745 5.778 -26.896 1.00 25.00 C ATOM 540 C GLN A 35 4.963 5.945 -26.000 1.00 25.00 C ATOM 541 O GLN A 35 4.859 5.894 -24.770 1.00 25.00 O ATOM 542 CB GLN A 35 3.694 4.326 -27.404 1.00 25.00 C ATOM 543 CG GLN A 35 2.388 3.946 -28.098 1.00 25.00 C ATOM 544 CD GLN A 35 1.202 3.975 -27.164 1.00 25.00 C ATOM 545 OE1 GLN A 35 1.167 3.272 -26.171 1.00 25.00 O ATOM 546 NE2 GLN A 35 0.221 4.783 -27.484 1.00 25.00 N ATOM 0 H GLN A 35 3.977 6.298 -28.927 1.00 25.00 H new ATOM 0 HA GLN A 35 2.844 5.994 -26.321 1.00 25.00 H new ATOM 0 HB2 GLN A 35 4.519 4.168 -28.098 1.00 25.00 H new ATOM 0 HB3 GLN A 35 3.852 3.653 -26.561 1.00 25.00 H new ATOM 0 HG2 GLN A 35 2.209 4.631 -28.927 1.00 25.00 H new ATOM 0 HG3 GLN A 35 2.485 2.948 -28.525 1.00 25.00 H new ATOM 0 HE21 GLN A 35 0.287 5.357 -28.325 1.00 25.00 H new ATOM 0 HE22 GLN A 35 -0.608 4.838 -26.892 1.00 25.00 H new ATOM 555 N ILE A 36 6.117 6.174 -26.608 1.00 25.00 N ATOM 556 CA ILE A 36 7.365 6.385 -25.873 1.00 25.00 C ATOM 557 C ILE A 36 7.244 7.646 -25.024 1.00 25.00 C ATOM 558 O ILE A 36 7.649 7.667 -23.859 1.00 25.00 O ATOM 559 CB ILE A 36 8.558 6.545 -26.870 1.00 25.00 C ATOM 560 CG1 ILE A 36 8.727 5.266 -27.700 1.00 25.00 C ATOM 561 CG2 ILE A 36 9.875 6.881 -26.125 1.00 25.00 C ATOM 562 CD1 ILE A 36 9.588 5.457 -28.962 1.00 25.00 C ATOM 0 H ILE A 36 6.220 6.220 -27.622 1.00 25.00 H new ATOM 0 HA ILE A 36 7.550 5.523 -25.232 1.00 25.00 H new ATOM 0 HB ILE A 36 8.331 7.376 -27.537 1.00 25.00 H new ATOM 0 HG12 ILE A 36 9.179 4.495 -27.076 1.00 25.00 H new ATOM 0 HG13 ILE A 36 7.743 4.901 -27.994 1.00 25.00 H new ATOM 0 HG21 ILE A 36 10.685 6.986 -26.847 1.00 25.00 H new ATOM 0 HG22 ILE A 36 9.755 7.815 -25.577 1.00 25.00 H new ATOM 0 HG23 ILE A 36 10.113 6.079 -25.427 1.00 25.00 H new ATOM 0 HD11 ILE A 36 9.663 4.511 -29.498 1.00 25.00 H new ATOM 0 HD12 ILE A 36 9.126 6.204 -29.608 1.00 25.00 H new ATOM 0 HD13 ILE A 36 10.585 5.792 -28.675 1.00 25.00 H new ATOM 574 N LEU A 37 6.664 8.691 -25.597 1.00 25.00 N ATOM 575 CA LEU A 37 6.500 9.946 -24.883 1.00 25.00 C ATOM 576 C LEU A 37 5.596 9.764 -23.670 1.00 25.00 C ATOM 577 O LEU A 37 5.966 10.131 -22.567 1.00 25.00 O ATOM 578 CB LEU A 37 5.926 11.015 -25.819 1.00 25.00 C ATOM 579 CG LEU A 37 5.730 12.418 -25.232 1.00 25.00 C ATOM 580 CD1 LEU A 37 7.023 13.010 -24.664 1.00 25.00 C ATOM 581 CD2 LEU A 37 5.188 13.330 -26.321 1.00 25.00 C ATOM 0 H LEU A 37 6.301 8.694 -26.550 1.00 25.00 H new ATOM 0 HA LEU A 37 7.479 10.273 -24.533 1.00 25.00 H new ATOM 0 HB2 LEU A 37 6.585 11.098 -26.684 1.00 25.00 H new ATOM 0 HB3 LEU A 37 4.962 10.663 -26.185 1.00 25.00 H new ATOM 0 HG LEU A 37 5.028 12.336 -24.402 1.00 25.00 H new ATOM 0 HD11 LEU A 37 6.823 14.003 -24.263 1.00 25.00 H new ATOM 0 HD12 LEU A 37 7.399 12.366 -23.869 1.00 25.00 H new ATOM 0 HD13 LEU A 37 7.769 13.082 -25.456 1.00 25.00 H new ATOM 0 HD21 LEU A 37 5.043 14.332 -25.918 1.00 25.00 H new ATOM 0 HD22 LEU A 37 5.897 13.370 -27.148 1.00 25.00 H new ATOM 0 HD23 LEU A 37 4.234 12.942 -26.679 1.00 25.00 H new ATOM 593 N ILE A 38 4.443 9.146 -23.871 1.00 25.00 N ATOM 594 CA ILE A 38 3.489 8.889 -22.782 1.00 25.00 C ATOM 595 C ILE A 38 4.149 8.094 -21.660 1.00 25.00 C ATOM 596 O ILE A 38 3.950 8.389 -20.480 1.00 25.00 O ATOM 597 CB ILE A 38 2.244 8.114 -23.314 1.00 25.00 C ATOM 598 CG1 ILE A 38 1.463 9.011 -24.283 1.00 25.00 C ATOM 599 CG2 ILE A 38 1.314 7.655 -22.160 1.00 25.00 C ATOM 600 CD1 ILE A 38 0.542 8.270 -25.233 1.00 25.00 C ATOM 0 H ILE A 38 4.135 8.807 -24.783 1.00 25.00 H new ATOM 0 HA ILE A 38 3.165 9.852 -22.387 1.00 25.00 H new ATOM 0 HB ILE A 38 2.597 7.221 -23.829 1.00 25.00 H new ATOM 0 HG12 ILE A 38 0.871 9.719 -23.703 1.00 25.00 H new ATOM 0 HG13 ILE A 38 2.173 9.594 -24.869 1.00 25.00 H new ATOM 0 HG21 ILE A 38 0.459 7.119 -22.573 1.00 25.00 H new ATOM 0 HG22 ILE A 38 1.865 6.997 -21.489 1.00 25.00 H new ATOM 0 HG23 ILE A 38 0.963 8.526 -21.607 1.00 25.00 H new ATOM 0 HD11 ILE A 38 0.033 8.986 -25.879 1.00 25.00 H new ATOM 0 HD12 ILE A 38 1.127 7.582 -25.844 1.00 25.00 H new ATOM 0 HD13 ILE A 38 -0.196 7.709 -24.660 1.00 25.00 H new ATOM 612 N ARG A 39 4.981 7.125 -22.022 1.00 25.00 N ATOM 613 CA ARG A 39 5.691 6.323 -21.029 1.00 25.00 C ATOM 614 C ARG A 39 6.525 7.210 -20.103 1.00 25.00 C ATOM 615 O ARG A 39 6.519 7.025 -18.887 1.00 25.00 O ATOM 616 CB ARG A 39 6.595 5.321 -21.751 1.00 25.00 C ATOM 617 CG ARG A 39 7.168 4.250 -20.874 1.00 25.00 C ATOM 618 CD ARG A 39 8.147 3.397 -21.669 1.00 25.00 C ATOM 619 NE ARG A 39 8.616 2.241 -20.885 1.00 25.00 N ATOM 620 CZ ARG A 39 9.530 1.365 -21.287 1.00 25.00 C ATOM 621 NH1 ARG A 39 10.133 1.461 -22.450 1.00 25.00 N ATOM 622 NH2 ARG A 39 9.847 0.375 -20.501 1.00 25.00 N ATOM 0 H ARG A 39 5.181 6.875 -22.990 1.00 25.00 H new ATOM 0 HA ARG A 39 4.963 5.791 -20.417 1.00 25.00 H new ATOM 0 HB2 ARG A 39 6.025 4.850 -22.552 1.00 25.00 H new ATOM 0 HB3 ARG A 39 7.415 5.865 -22.220 1.00 25.00 H new ATOM 0 HG2 ARG A 39 7.674 4.700 -20.020 1.00 25.00 H new ATOM 0 HG3 ARG A 39 6.367 3.626 -20.477 1.00 25.00 H new ATOM 0 HD2 ARG A 39 7.667 3.047 -22.583 1.00 25.00 H new ATOM 0 HD3 ARG A 39 9.001 4.005 -21.969 1.00 25.00 H new ATOM 0 HE ARG A 39 8.207 2.103 -19.961 1.00 25.00 H new ATOM 0 HH11 ARG A 39 9.905 2.229 -23.081 1.00 25.00 H new ATOM 0 HH12 ARG A 39 10.830 0.767 -22.722 1.00 25.00 H new ATOM 0 HH21 ARG A 39 9.395 0.281 -19.591 1.00 25.00 H new ATOM 0 HH22 ARG A 39 10.547 -0.306 -20.795 1.00 25.00 H new ATOM 636 N GLN A 40 7.221 8.182 -20.667 1.00 25.00 N ATOM 637 CA GLN A 40 8.051 9.086 -19.868 1.00 25.00 C ATOM 638 C GLN A 40 7.196 10.085 -19.071 1.00 25.00 C ATOM 639 O GLN A 40 7.531 10.430 -17.940 1.00 25.00 O ATOM 640 CB GLN A 40 9.029 9.837 -20.778 1.00 25.00 C ATOM 641 CG GLN A 40 10.147 10.538 -19.993 1.00 25.00 C ATOM 642 CD GLN A 40 11.101 11.316 -20.880 1.00 25.00 C ATOM 643 OE1 GLN A 40 11.234 11.046 -22.059 1.00 25.00 O ATOM 644 NE2 GLN A 40 11.763 12.291 -20.312 1.00 25.00 N ATOM 0 H GLN A 40 7.233 8.370 -21.669 1.00 25.00 H new ATOM 0 HA GLN A 40 8.610 8.484 -19.152 1.00 25.00 H new ATOM 0 HB2 GLN A 40 9.472 9.136 -21.486 1.00 25.00 H new ATOM 0 HB3 GLN A 40 8.481 10.577 -21.362 1.00 25.00 H new ATOM 0 HG2 GLN A 40 9.701 11.217 -19.266 1.00 25.00 H new ATOM 0 HG3 GLN A 40 10.710 9.793 -19.430 1.00 25.00 H new ATOM 0 HE21 GLN A 40 11.627 12.490 -19.321 1.00 25.00 H new ATOM 0 HE22 GLN A 40 12.415 12.852 -20.860 1.00 25.00 H new ATOM 653 N LEU A 41 6.074 10.519 -19.638 1.00 25.00 N ATOM 654 CA LEU A 41 5.186 11.459 -18.941 1.00 25.00 C ATOM 655 C LEU A 41 4.659 10.800 -17.664 1.00 25.00 C ATOM 656 O LEU A 41 4.576 11.427 -16.614 1.00 25.00 O ATOM 657 CB LEU A 41 3.994 11.858 -19.824 1.00 25.00 C ATOM 658 CG LEU A 41 4.279 12.617 -21.137 1.00 25.00 C ATOM 659 CD1 LEU A 41 2.976 12.844 -21.885 1.00 25.00 C ATOM 660 CD2 LEU A 41 4.972 13.941 -20.927 1.00 25.00 C ATOM 0 H LEU A 41 5.756 10.242 -20.567 1.00 25.00 H new ATOM 0 HA LEU A 41 5.757 12.356 -18.703 1.00 25.00 H new ATOM 0 HB2 LEU A 41 3.448 10.949 -20.077 1.00 25.00 H new ATOM 0 HB3 LEU A 41 3.326 12.474 -19.222 1.00 25.00 H new ATOM 0 HG LEU A 41 4.959 11.993 -21.717 1.00 25.00 H new ATOM 0 HD11 LEU A 41 3.177 13.380 -22.812 1.00 25.00 H new ATOM 0 HD12 LEU A 41 2.516 11.883 -22.114 1.00 25.00 H new ATOM 0 HD13 LEU A 41 2.299 13.432 -21.266 1.00 25.00 H new ATOM 0 HD21 LEU A 41 5.141 14.420 -21.891 1.00 25.00 H new ATOM 0 HD22 LEU A 41 4.348 14.584 -20.307 1.00 25.00 H new ATOM 0 HD23 LEU A 41 5.928 13.776 -20.431 1.00 25.00 H new ATOM 672 N GLN A 42 4.343 9.518 -17.748 1.00 25.00 N ATOM 673 CA GLN A 42 3.843 8.773 -16.597 1.00 25.00 C ATOM 674 C GLN A 42 4.925 8.603 -15.538 1.00 25.00 C ATOM 675 O GLN A 42 4.639 8.672 -14.342 1.00 25.00 O ATOM 676 CB GLN A 42 3.348 7.400 -17.057 1.00 25.00 C ATOM 677 CG GLN A 42 2.093 7.472 -17.921 1.00 25.00 C ATOM 678 CD GLN A 42 1.819 6.174 -18.648 1.00 25.00 C ATOM 679 OE1 GLN A 42 2.693 5.325 -18.779 1.00 25.00 O ATOM 680 NE2 GLN A 42 0.610 6.012 -19.120 1.00 25.00 N ATOM 0 H GLN A 42 4.423 8.967 -18.603 1.00 25.00 H new ATOM 0 HA GLN A 42 3.021 9.335 -16.153 1.00 25.00 H new ATOM 0 HB2 GLN A 42 4.140 6.905 -17.619 1.00 25.00 H new ATOM 0 HB3 GLN A 42 3.144 6.783 -16.182 1.00 25.00 H new ATOM 0 HG2 GLN A 42 1.237 7.722 -17.294 1.00 25.00 H new ATOM 0 HG3 GLN A 42 2.201 8.277 -18.648 1.00 25.00 H new ATOM 0 HE21 GLN A 42 -0.090 6.742 -18.990 1.00 25.00 H new ATOM 0 HE22 GLN A 42 0.367 5.155 -19.618 1.00 25.00 H new ATOM 689 N GLU A 43 6.164 8.418 -15.959 1.00 25.00 N ATOM 690 CA GLU A 43 7.270 8.260 -15.016 1.00 25.00 C ATOM 691 C GLU A 43 7.539 9.580 -14.284 1.00 25.00 C ATOM 692 O GLU A 43 7.750 9.602 -13.070 1.00 25.00 O ATOM 693 CB GLU A 43 8.525 7.798 -15.763 1.00 25.00 C ATOM 694 CG GLU A 43 9.666 7.393 -14.840 1.00 25.00 C ATOM 695 CD GLU A 43 10.867 6.876 -15.612 1.00 25.00 C ATOM 696 OE1 GLU A 43 10.747 5.827 -16.280 1.00 25.00 O ATOM 697 OE2 GLU A 43 11.945 7.505 -15.531 1.00 25.00 O ATOM 0 H GLU A 43 6.434 8.373 -16.942 1.00 25.00 H new ATOM 0 HA GLU A 43 7.001 7.506 -14.276 1.00 25.00 H new ATOM 0 HB2 GLU A 43 8.268 6.953 -16.402 1.00 25.00 H new ATOM 0 HB3 GLU A 43 8.865 8.601 -16.417 1.00 25.00 H new ATOM 0 HG2 GLU A 43 9.965 8.250 -14.236 1.00 25.00 H new ATOM 0 HG3 GLU A 43 9.319 6.623 -14.151 1.00 25.00 H new ATOM 704 N GLN A 44 7.482 10.692 -15.001 1.00 25.00 N ATOM 705 CA GLN A 44 7.698 11.997 -14.384 1.00 25.00 C ATOM 706 C GLN A 44 6.532 12.324 -13.452 1.00 25.00 C ATOM 707 O GLN A 44 6.721 12.836 -12.347 1.00 25.00 O ATOM 708 CB GLN A 44 7.856 13.072 -15.459 1.00 25.00 C ATOM 709 CG GLN A 44 8.398 14.384 -14.913 1.00 25.00 C ATOM 710 CD GLN A 44 8.704 15.377 -16.008 1.00 25.00 C ATOM 711 OE1 GLN A 44 7.849 16.107 -16.456 1.00 25.00 O ATOM 712 NE2 GLN A 44 9.942 15.400 -16.440 1.00 25.00 N ATOM 0 H GLN A 44 7.290 10.720 -16.002 1.00 25.00 H new ATOM 0 HA GLN A 44 8.616 11.971 -13.797 1.00 25.00 H new ATOM 0 HB2 GLN A 44 8.525 12.704 -16.237 1.00 25.00 H new ATOM 0 HB3 GLN A 44 6.889 13.252 -15.929 1.00 25.00 H new ATOM 0 HG2 GLN A 44 7.671 14.817 -14.226 1.00 25.00 H new ATOM 0 HG3 GLN A 44 9.304 14.189 -14.338 1.00 25.00 H new ATOM 0 HE21 GLN A 44 10.635 14.769 -16.037 1.00 25.00 H new ATOM 0 HE22 GLN A 44 10.212 16.049 -17.179 1.00 25.00 H new ATOM 721 N HIS A 45 5.326 11.944 -13.850 1.00 25.00 N ATOM 722 CA HIS A 45 4.146 12.117 -13.005 1.00 25.00 C ATOM 723 C HIS A 45 4.303 11.303 -11.715 1.00 25.00 C ATOM 724 O HIS A 45 3.847 11.710 -10.658 1.00 25.00 O ATOM 725 CB HIS A 45 2.885 11.684 -13.764 1.00 25.00 C ATOM 726 CG HIS A 45 1.606 12.040 -13.073 1.00 25.00 C ATOM 727 ND1 HIS A 45 1.098 11.374 -11.984 1.00 25.00 N ATOM 728 CD2 HIS A 45 0.701 13.027 -13.337 1.00 25.00 C ATOM 729 CE1 HIS A 45 -0.043 11.958 -11.635 1.00 25.00 C ATOM 730 NE2 HIS A 45 -0.337 12.970 -12.430 1.00 25.00 N ATOM 0 H HIS A 45 5.136 11.513 -14.754 1.00 25.00 H new ATOM 0 HA HIS A 45 4.047 13.170 -12.743 1.00 25.00 H new ATOM 0 HB2 HIS A 45 2.892 12.144 -14.752 1.00 25.00 H new ATOM 0 HB3 HIS A 45 2.917 10.605 -13.914 1.00 25.00 H new ATOM 0 HD2 HIS A 45 0.785 13.747 -14.138 1.00 25.00 H new ATOM 0 HE1 HIS A 45 -0.655 11.643 -10.803 1.00 25.00 H new ATOM 0 HE2 HIS A 45 -1.155 13.578 -12.384 1.00 25.00 H new ATOM 738 N TYR A 46 4.973 10.161 -11.791 1.00 25.00 N ATOM 739 CA TYR A 46 5.195 9.331 -10.609 1.00 25.00 C ATOM 740 C TYR A 46 6.049 10.065 -9.573 1.00 25.00 C ATOM 741 O TYR A 46 5.835 9.920 -8.371 1.00 25.00 O ATOM 742 CB TYR A 46 5.880 8.023 -11.007 1.00 25.00 C ATOM 743 CG TYR A 46 5.716 6.939 -9.976 1.00 25.00 C ATOM 744 CD1 TYR A 46 4.518 6.214 -9.898 1.00 25.00 C ATOM 745 CD2 TYR A 46 6.747 6.628 -9.066 1.00 25.00 C ATOM 746 CE1 TYR A 46 4.348 5.189 -8.949 1.00 25.00 C ATOM 747 CE2 TYR A 46 6.581 5.591 -8.110 1.00 25.00 C ATOM 748 CZ TYR A 46 5.383 4.883 -8.062 1.00 25.00 C ATOM 749 OH TYR A 46 5.218 3.878 -7.140 1.00 25.00 O ATOM 0 H TYR A 46 5.371 9.787 -12.653 1.00 25.00 H new ATOM 0 HA TYR A 46 4.225 9.112 -10.163 1.00 25.00 H new ATOM 0 HB2 TYR A 46 5.471 7.679 -11.957 1.00 25.00 H new ATOM 0 HB3 TYR A 46 6.942 8.209 -11.166 1.00 25.00 H new ATOM 0 HD1 TYR A 46 3.712 6.446 -10.578 1.00 25.00 H new ATOM 0 HD2 TYR A 46 7.672 7.184 -9.096 1.00 25.00 H new ATOM 0 HE1 TYR A 46 3.419 4.640 -8.906 1.00 25.00 H new ATOM 0 HE2 TYR A 46 7.380 5.353 -7.424 1.00 25.00 H new ATOM 0 HH TYR A 46 4.829 3.092 -7.578 1.00 25.00 H new ATOM 759 N GLN A 47 6.989 10.876 -10.032 1.00 25.00 N ATOM 760 CA GLN A 47 7.835 11.647 -9.120 1.00 25.00 C ATOM 761 C GLN A 47 6.967 12.667 -8.375 1.00 25.00 C ATOM 762 O GLN A 47 7.082 12.833 -7.156 1.00 25.00 O ATOM 763 CB GLN A 47 8.954 12.367 -9.884 1.00 25.00 C ATOM 764 CG GLN A 47 9.887 11.440 -10.662 1.00 25.00 C ATOM 765 CD GLN A 47 10.957 12.216 -11.411 1.00 25.00 C ATOM 766 OE1 GLN A 47 10.669 13.088 -12.207 1.00 25.00 O ATOM 767 NE2 GLN A 47 12.198 11.900 -11.142 1.00 25.00 N ATOM 0 H GLN A 47 7.189 11.020 -11.022 1.00 25.00 H new ATOM 0 HA GLN A 47 8.300 10.965 -8.408 1.00 25.00 H new ATOM 0 HB2 GLN A 47 8.504 13.076 -10.579 1.00 25.00 H new ATOM 0 HB3 GLN A 47 9.546 12.947 -9.176 1.00 25.00 H new ATOM 0 HG2 GLN A 47 10.360 10.740 -9.974 1.00 25.00 H new ATOM 0 HG3 GLN A 47 9.305 10.848 -11.369 1.00 25.00 H new ATOM 0 HE21 GLN A 47 12.402 11.162 -10.468 1.00 25.00 H new ATOM 0 HE22 GLN A 47 12.962 12.392 -11.606 1.00 25.00 H new ATOM 776 N GLN A 48 6.071 13.319 -9.106 1.00 25.00 N ATOM 777 CA GLN A 48 5.153 14.292 -8.506 1.00 25.00 C ATOM 778 C GLN A 48 4.223 13.587 -7.524 1.00 25.00 C ATOM 779 O GLN A 48 3.961 14.085 -6.433 1.00 25.00 O ATOM 780 CB GLN A 48 4.314 14.959 -9.597 1.00 25.00 C ATOM 781 CG GLN A 48 3.405 16.071 -9.084 1.00 25.00 C ATOM 782 CD GLN A 48 2.527 16.629 -10.177 1.00 25.00 C ATOM 783 OE1 GLN A 48 2.995 17.019 -11.227 1.00 25.00 O ATOM 784 NE2 GLN A 48 1.244 16.661 -9.933 1.00 25.00 N ATOM 0 H GLN A 48 5.957 13.196 -10.112 1.00 25.00 H new ATOM 0 HA GLN A 48 5.737 15.048 -7.981 1.00 25.00 H new ATOM 0 HB2 GLN A 48 4.981 15.369 -10.355 1.00 25.00 H new ATOM 0 HB3 GLN A 48 3.703 14.201 -10.087 1.00 25.00 H new ATOM 0 HG2 GLN A 48 2.781 15.686 -8.278 1.00 25.00 H new ATOM 0 HG3 GLN A 48 4.013 16.871 -8.662 1.00 25.00 H new ATOM 0 HE21 GLN A 48 0.886 16.325 -9.039 1.00 25.00 H new ATOM 0 HE22 GLN A 48 0.600 17.022 -10.637 1.00 25.00 H new ATOM 793 N TYR A 49 3.754 12.414 -7.904 1.00 25.00 N ATOM 794 CA TYR A 49 2.863 11.616 -7.065 1.00 25.00 C ATOM 795 C TYR A 49 3.546 11.265 -5.740 1.00 25.00 C ATOM 796 O TYR A 49 2.931 11.309 -4.677 1.00 25.00 O ATOM 797 CB TYR A 49 2.474 10.341 -7.823 1.00 25.00 C ATOM 798 CG TYR A 49 1.229 9.663 -7.306 1.00 25.00 C ATOM 799 CD1 TYR A 49 -0.052 10.088 -7.727 1.00 25.00 C ATOM 800 CD2 TYR A 49 1.312 8.583 -6.401 1.00 25.00 C ATOM 801 CE1 TYR A 49 -1.227 9.438 -7.260 1.00 25.00 C ATOM 802 CE2 TYR A 49 0.135 7.933 -5.933 1.00 25.00 C ATOM 803 CZ TYR A 49 -1.118 8.362 -6.376 1.00 25.00 C ATOM 804 OH TYR A 49 -2.240 7.726 -5.934 1.00 25.00 O ATOM 0 H TYR A 49 3.976 11.982 -8.801 1.00 25.00 H new ATOM 0 HA TYR A 49 1.966 12.191 -6.838 1.00 25.00 H new ATOM 0 HB2 TYR A 49 2.328 10.588 -8.874 1.00 25.00 H new ATOM 0 HB3 TYR A 49 3.304 9.636 -7.774 1.00 25.00 H new ATOM 0 HD1 TYR A 49 -0.139 10.918 -8.413 1.00 25.00 H new ATOM 0 HD2 TYR A 49 2.280 8.246 -6.060 1.00 25.00 H new ATOM 0 HE1 TYR A 49 -2.200 9.775 -7.587 1.00 25.00 H new ATOM 0 HE2 TYR A 49 0.211 7.110 -5.237 1.00 25.00 H new ATOM 0 HH TYR A 49 -1.987 7.000 -5.327 1.00 25.00 H new ATOM 814 N MET A 50 4.833 10.947 -5.792 1.00 25.00 N ATOM 815 CA MET A 50 5.576 10.617 -4.576 1.00 25.00 C ATOM 816 C MET A 50 5.764 11.839 -3.682 1.00 25.00 C ATOM 817 O MET A 50 5.657 11.737 -2.461 1.00 25.00 O ATOM 818 CB MET A 50 6.937 10.011 -4.935 1.00 25.00 C ATOM 819 CG MET A 50 7.318 8.822 -4.055 1.00 25.00 C ATOM 820 SD MET A 50 7.114 7.223 -4.910 1.00 25.00 S ATOM 821 CE MET A 50 5.306 7.162 -5.250 1.00 25.00 C ATOM 0 H MET A 50 5.382 10.910 -6.651 1.00 25.00 H new ATOM 0 HA MET A 50 4.992 9.884 -4.019 1.00 25.00 H new ATOM 0 HB2 MET A 50 6.922 9.693 -5.977 1.00 25.00 H new ATOM 0 HB3 MET A 50 7.704 10.780 -4.847 1.00 25.00 H new ATOM 0 HG2 MET A 50 8.354 8.929 -3.735 1.00 25.00 H new ATOM 0 HG3 MET A 50 6.704 8.829 -3.155 1.00 25.00 H new ATOM 0 HE1 MET A 50 5.011 6.135 -5.466 1.00 25.00 H new ATOM 0 HE2 MET A 50 4.759 7.521 -4.378 1.00 25.00 H new ATOM 0 HE3 MET A 50 5.076 7.794 -6.108 1.00 25.00 H new