USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 494 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 Single : A 7 LYS NZ :NH3+ -134:sc= 1.07 (180deg=-1.98!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.0256 (180deg=-0.252) USER MOD Single : A 12 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.26) USER MOD Single : A 14 THR OG1 : rot -101:sc= 0.0679 USER MOD Single : A 16 LYS NZ :NH3+ -150:sc= 1.23 (180deg=-0.0232!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -64:sc= 1.17 USER MOD Single : A 30 GLN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -3.74 K(o=-3.7,f=-4.7!) USER MOD Single : A 38 TYR OH : rot -139:sc= -0.716! USER MOD Single : A 42 LYS NZ :NH3+ 179:sc= 1.86 (180deg=1.86) USER MOD Single : A 44 GLN : amide:sc= -0.897 X(o=-0.9,f=-0.9) USER MOD Single : A 47 TYR OH : rot 180:sc= -1.69! USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 62 SER OG : rot 25:sc= 0.49 USER MOD ----------------------------------------------------------------- ATOM 55 N VAL A 5 6.174 7.522 -5.575 1.00 0.00 N ATOM 56 CA VAL A 5 5.185 8.430 -6.153 1.00 0.00 C ATOM 57 C VAL A 5 3.768 7.915 -5.909 1.00 0.00 C ATOM 58 O VAL A 5 2.787 8.655 -6.027 1.00 0.00 O ATOM 59 CB VAL A 5 5.411 8.620 -7.670 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.788 9.211 -7.937 1.00 0.00 C ATOM 61 CG2 VAL A 5 5.243 7.303 -8.419 1.00 0.00 C ATOM 0 HA VAL A 5 5.306 9.395 -5.661 1.00 0.00 H new ATOM 0 HB VAL A 5 4.657 9.316 -8.036 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.928 9.337 -9.011 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.870 10.180 -7.444 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.554 8.540 -7.548 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.408 7.467 -9.484 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.967 6.578 -8.047 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.234 6.921 -8.262 1.00 0.00 H new ATOM 71 N ILE A 6 3.681 6.639 -5.554 1.00 0.00 N ATOM 72 CA ILE A 6 2.411 5.988 -5.274 1.00 0.00 C ATOM 73 C ILE A 6 1.766 6.592 -4.030 1.00 0.00 C ATOM 74 O ILE A 6 0.544 6.620 -3.896 1.00 0.00 O ATOM 75 CB ILE A 6 2.612 4.469 -5.070 1.00 0.00 C ATOM 76 CG1 ILE A 6 3.465 3.891 -6.206 1.00 0.00 C ATOM 77 CG2 ILE A 6 1.265 3.761 -5.002 1.00 0.00 C ATOM 78 CD1 ILE A 6 3.821 2.431 -6.019 1.00 0.00 C ATOM 0 H ILE A 6 4.491 6.027 -5.453 1.00 0.00 H new ATOM 0 HA ILE A 6 1.753 6.146 -6.129 1.00 0.00 H new ATOM 0 HB ILE A 6 3.134 4.308 -4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.927 4.007 -7.147 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.384 4.472 -6.290 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.423 2.692 -4.858 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.687 4.158 -4.168 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.720 3.926 -5.932 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.425 2.093 -6.861 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.387 2.310 -5.095 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.908 1.838 -5.966 1.00 0.00 H new ATOM 90 N LYS A 7 2.611 7.103 -3.141 1.00 0.00 N ATOM 91 CA LYS A 7 2.167 7.726 -1.900 1.00 0.00 C ATOM 92 C LYS A 7 1.231 8.905 -2.175 1.00 0.00 C ATOM 93 O LYS A 7 0.274 9.132 -1.439 1.00 0.00 O ATOM 94 CB LYS A 7 3.388 8.199 -1.096 1.00 0.00 C ATOM 95 CG LYS A 7 3.051 8.927 0.197 1.00 0.00 C ATOM 96 CD LYS A 7 2.490 7.986 1.249 1.00 0.00 C ATOM 97 CE LYS A 7 2.164 8.726 2.537 1.00 0.00 C ATOM 98 NZ LYS A 7 1.727 7.800 3.608 1.00 0.00 N ATOM 0 H LYS A 7 3.624 7.097 -3.261 1.00 0.00 H new ATOM 0 HA LYS A 7 1.613 6.986 -1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.008 7.334 -0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.987 8.859 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.947 9.412 0.585 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.326 9.715 -0.009 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.590 7.505 0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.212 7.195 1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.042 9.279 2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.379 9.458 2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.879 8.182 4.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.507 6.871 3.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.488 7.696 4.309 1.00 0.00 H new ATOM 112 N GLY A 8 1.503 9.642 -3.245 1.00 0.00 N ATOM 113 CA GLY A 8 0.726 10.830 -3.536 1.00 0.00 C ATOM 114 C GLY A 8 -0.367 10.587 -4.558 1.00 0.00 C ATOM 115 O GLY A 8 -1.537 10.895 -4.314 1.00 0.00 O ATOM 0 H GLY A 8 2.246 9.439 -3.914 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.278 11.199 -2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.391 11.612 -3.902 1.00 0.00 H new ATOM 119 N LYS A 9 0.005 10.020 -5.700 1.00 0.00 N ATOM 120 CA LYS A 9 -0.931 9.837 -6.809 1.00 0.00 C ATOM 121 C LYS A 9 -1.658 8.495 -6.717 1.00 0.00 C ATOM 122 O LYS A 9 -2.067 7.932 -7.733 1.00 0.00 O ATOM 123 CB LYS A 9 -0.189 9.943 -8.147 1.00 0.00 C ATOM 124 CG LYS A 9 0.484 11.291 -8.367 1.00 0.00 C ATOM 125 CD LYS A 9 1.108 11.390 -9.751 1.00 0.00 C ATOM 126 CE LYS A 9 1.785 12.739 -9.958 1.00 0.00 C ATOM 127 NZ LYS A 9 2.296 12.900 -11.346 1.00 0.00 N ATOM 0 H LYS A 9 0.948 9.678 -5.885 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.680 10.627 -6.747 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.565 9.158 -8.198 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.893 9.761 -8.959 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.248 12.088 -8.240 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.253 11.442 -7.610 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.838 10.591 -9.881 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.339 11.246 -10.510 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.077 13.538 -9.738 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.610 12.842 -9.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.749 13.831 -11.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.991 12.154 -11.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.505 12.828 -12.018 1.00 0.00 H new ATOM 141 N TRP A 10 -1.851 8.017 -5.490 1.00 0.00 N ATOM 142 CA TRP A 10 -2.510 6.733 -5.231 1.00 0.00 C ATOM 143 C TRP A 10 -3.856 6.623 -5.954 1.00 0.00 C ATOM 144 O TRP A 10 -4.147 5.613 -6.589 1.00 0.00 O ATOM 145 CB TRP A 10 -2.706 6.552 -3.719 1.00 0.00 C ATOM 146 CG TRP A 10 -3.542 5.362 -3.347 1.00 0.00 C ATOM 147 CD1 TRP A 10 -4.813 5.382 -2.849 1.00 0.00 C ATOM 148 CD2 TRP A 10 -3.173 3.980 -3.441 1.00 0.00 C ATOM 149 NE1 TRP A 10 -5.254 4.102 -2.626 1.00 0.00 N ATOM 150 CE2 TRP A 10 -4.265 3.223 -2.981 1.00 0.00 C ATOM 151 CE3 TRP A 10 -2.024 3.309 -3.869 1.00 0.00 C ATOM 152 CZ2 TRP A 10 -4.242 1.831 -2.935 1.00 0.00 C ATOM 153 CZ3 TRP A 10 -2.004 1.927 -3.822 1.00 0.00 C ATOM 154 CH2 TRP A 10 -3.107 1.201 -3.359 1.00 0.00 C ATOM 0 H TRP A 10 -1.556 8.507 -4.645 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.868 5.942 -5.619 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.729 6.458 -3.246 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.172 7.450 -3.314 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.388 6.276 -2.658 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.170 3.846 -2.256 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.168 3.860 -4.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.092 1.270 -2.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.121 1.398 -4.149 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.060 0.122 -3.337 1.00 0.00 H new ATOM 165 N LYS A 11 -4.654 7.678 -5.881 1.00 0.00 N ATOM 166 CA LYS A 11 -6.004 7.657 -6.440 1.00 0.00 C ATOM 167 C LYS A 11 -6.000 7.677 -7.970 1.00 0.00 C ATOM 168 O LYS A 11 -7.034 7.454 -8.602 1.00 0.00 O ATOM 169 CB LYS A 11 -6.818 8.836 -5.904 1.00 0.00 C ATOM 170 CG LYS A 11 -7.131 8.742 -4.418 1.00 0.00 C ATOM 171 CD LYS A 11 -8.006 7.536 -4.105 1.00 0.00 C ATOM 172 CE LYS A 11 -8.375 7.472 -2.630 1.00 0.00 C ATOM 173 NZ LYS A 11 -9.154 8.662 -2.197 1.00 0.00 N ATOM 0 H LYS A 11 -4.393 8.561 -5.441 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.466 6.721 -6.127 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.270 9.759 -6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.754 8.902 -6.459 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.201 8.674 -3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.635 9.652 -4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.915 7.581 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.482 6.623 -4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.957 6.570 -2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.467 7.397 -2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.584 8.476 -1.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.521 9.484 -2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.902 8.859 -2.892 1.00 0.00 H new ATOM 187 N GLN A 12 -4.850 7.960 -8.563 1.00 0.00 N ATOM 188 CA GLN A 12 -4.727 7.946 -10.013 1.00 0.00 C ATOM 189 C GLN A 12 -4.115 6.630 -10.475 1.00 0.00 C ATOM 190 O GLN A 12 -4.388 6.151 -11.575 1.00 0.00 O ATOM 191 CB GLN A 12 -3.875 9.125 -10.491 1.00 0.00 C ATOM 192 CG GLN A 12 -3.832 9.271 -12.003 1.00 0.00 C ATOM 193 CD GLN A 12 -5.202 9.527 -12.600 1.00 0.00 C ATOM 194 OE1 GLN A 12 -5.924 8.596 -12.952 1.00 0.00 O ATOM 195 NE2 GLN A 12 -5.564 10.794 -12.723 1.00 0.00 N ATOM 0 H GLN A 12 -3.993 8.201 -8.066 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.722 8.042 -10.447 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.266 10.045 -10.057 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.858 9.003 -10.117 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.165 10.092 -12.267 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.412 8.365 -12.441 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.934 11.536 -12.418 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.473 11.028 -13.123 1.00 0.00 H new ATOM 204 N LEU A 13 -3.300 6.035 -9.616 1.00 0.00 N ATOM 205 CA LEU A 13 -2.595 4.808 -9.956 1.00 0.00 C ATOM 206 C LEU A 13 -3.465 3.581 -9.717 1.00 0.00 C ATOM 207 O LEU A 13 -3.032 2.456 -9.952 1.00 0.00 O ATOM 208 CB LEU A 13 -1.302 4.702 -9.147 1.00 0.00 C ATOM 209 CG LEU A 13 -0.295 5.829 -9.389 1.00 0.00 C ATOM 210 CD1 LEU A 13 0.931 5.644 -8.516 1.00 0.00 C ATOM 211 CD2 LEU A 13 0.103 5.882 -10.853 1.00 0.00 C ATOM 0 H LEU A 13 -3.110 6.383 -8.676 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.353 4.845 -11.018 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.555 4.682 -8.087 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.823 3.751 -9.379 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.769 6.774 -9.124 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.636 6.455 -8.702 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.635 5.654 -7.467 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.404 4.691 -8.751 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.819 6.689 -11.006 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.557 4.934 -11.141 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.782 6.061 -11.464 1.00 0.00 H new ATOM 223 N THR A 14 -4.692 3.804 -9.269 1.00 0.00 N ATOM 224 CA THR A 14 -5.647 2.724 -9.055 1.00 0.00 C ATOM 225 C THR A 14 -5.805 1.883 -10.321 1.00 0.00 C ATOM 226 O THR A 14 -5.591 0.668 -10.311 1.00 0.00 O ATOM 227 CB THR A 14 -7.015 3.294 -8.645 1.00 0.00 C ATOM 228 OG1 THR A 14 -7.348 4.399 -9.500 1.00 0.00 O ATOM 229 CG2 THR A 14 -6.998 3.756 -7.196 1.00 0.00 C ATOM 0 H THR A 14 -5.053 4.731 -9.045 1.00 0.00 H new ATOM 0 HA THR A 14 -5.265 2.090 -8.255 1.00 0.00 H new ATOM 0 HB THR A 14 -7.763 2.508 -8.747 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.163 5.241 -9.034 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.977 4.155 -6.930 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.762 2.912 -6.548 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.243 4.532 -7.070 1.00 0.00 H new ATOM 237 N GLY A 15 -6.127 2.553 -11.422 1.00 0.00 N ATOM 238 CA GLY A 15 -6.304 1.874 -12.690 1.00 0.00 C ATOM 239 C GLY A 15 -4.993 1.399 -13.288 1.00 0.00 C ATOM 240 O GLY A 15 -4.987 0.606 -14.226 1.00 0.00 O ATOM 0 H GLY A 15 -6.269 3.562 -11.457 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.966 1.019 -12.550 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.796 2.547 -13.392 1.00 0.00 H new ATOM 244 N LYS A 16 -3.883 1.884 -12.750 1.00 0.00 N ATOM 245 CA LYS A 16 -2.564 1.482 -13.221 1.00 0.00 C ATOM 246 C LYS A 16 -2.117 0.205 -12.511 1.00 0.00 C ATOM 247 O LYS A 16 -1.504 -0.674 -13.115 1.00 0.00 O ATOM 248 CB LYS A 16 -1.547 2.604 -12.989 1.00 0.00 C ATOM 249 CG LYS A 16 -0.858 3.082 -14.259 1.00 0.00 C ATOM 250 CD LYS A 16 -0.049 1.976 -14.917 1.00 0.00 C ATOM 251 CE LYS A 16 0.660 2.471 -16.170 1.00 0.00 C ATOM 252 NZ LYS A 16 -0.294 2.863 -17.242 1.00 0.00 N ATOM 0 H LYS A 16 -3.869 2.558 -11.985 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.622 1.285 -14.292 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.053 3.449 -12.521 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.791 2.256 -12.286 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.606 3.451 -14.961 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.202 3.920 -14.023 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.686 1.592 -14.210 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.707 1.146 -15.174 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.288 3.325 -15.916 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.321 1.689 -16.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.144 2.703 -18.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.159 2.291 -17.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.535 3.870 -17.141 1.00 0.00 H new ATOM 266 N ILE A 17 -2.432 0.109 -11.225 1.00 0.00 N ATOM 267 CA ILE A 17 -2.162 -1.098 -10.455 1.00 0.00 C ATOM 268 C ILE A 17 -3.020 -2.246 -10.980 1.00 0.00 C ATOM 269 O ILE A 17 -2.541 -3.367 -11.182 1.00 0.00 O ATOM 270 CB ILE A 17 -2.442 -0.876 -8.952 1.00 0.00 C ATOM 271 CG1 ILE A 17 -1.495 0.189 -8.391 1.00 0.00 C ATOM 272 CG2 ILE A 17 -2.304 -2.180 -8.182 1.00 0.00 C ATOM 273 CD1 ILE A 17 -1.734 0.514 -6.933 1.00 0.00 C ATOM 0 H ILE A 17 -2.877 0.856 -10.692 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.107 -1.348 -10.569 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.467 -0.524 -8.837 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.467 -0.152 -8.513 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.600 1.101 -8.979 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.505 -2.002 -7.126 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.016 -2.908 -8.569 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.291 -2.566 -8.298 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.025 1.276 -6.609 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.750 0.887 -6.805 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.599 -0.386 -6.333 1.00 0.00 H new ATOM 285 N LYS A 18 -4.289 -1.940 -11.209 1.00 0.00 N ATOM 286 CA LYS A 18 -5.217 -2.866 -11.844 1.00 0.00 C ATOM 287 C LYS A 18 -4.729 -3.238 -13.245 1.00 0.00 C ATOM 288 O LYS A 18 -4.907 -4.364 -13.700 1.00 0.00 O ATOM 289 CB LYS A 18 -6.601 -2.220 -11.921 1.00 0.00 C ATOM 290 CG LYS A 18 -7.678 -3.119 -12.498 1.00 0.00 C ATOM 291 CD LYS A 18 -8.975 -2.356 -12.693 1.00 0.00 C ATOM 292 CE LYS A 18 -10.063 -3.239 -13.276 1.00 0.00 C ATOM 293 NZ LYS A 18 -11.308 -2.472 -13.539 1.00 0.00 N ATOM 0 H LYS A 18 -4.705 -1.043 -10.960 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.274 -3.778 -11.250 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.901 -1.910 -10.920 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.534 -1.317 -12.528 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.344 -3.526 -13.452 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.846 -3.965 -11.832 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.307 -1.953 -11.736 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.802 -1.507 -13.354 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.709 -3.689 -14.204 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.277 -4.056 -12.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.029 -3.107 -13.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.659 -2.064 -12.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.109 -1.708 -14.216 1.00 0.00 H new ATOM 307 N GLU A 19 -4.090 -2.282 -13.909 1.00 0.00 N ATOM 308 CA GLU A 19 -3.557 -2.489 -15.252 1.00 0.00 C ATOM 309 C GLU A 19 -2.406 -3.497 -15.230 1.00 0.00 C ATOM 310 O GLU A 19 -2.132 -4.173 -16.223 1.00 0.00 O ATOM 311 CB GLU A 19 -3.060 -1.157 -15.816 1.00 0.00 C ATOM 312 CG GLU A 19 -2.668 -1.201 -17.280 1.00 0.00 C ATOM 313 CD GLU A 19 -1.796 -0.027 -17.668 1.00 0.00 C ATOM 314 OE1 GLU A 19 -2.309 1.110 -17.725 1.00 0.00 O ATOM 315 OE2 GLU A 19 -0.588 -0.230 -17.896 1.00 0.00 O ATOM 0 H GLU A 19 -3.927 -1.347 -13.535 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.352 -2.884 -15.884 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.840 -0.407 -15.684 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.200 -0.828 -15.232 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.137 -2.131 -17.486 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.567 -1.204 -17.896 1.00 0.00 H new ATOM 322 N ARG A 20 -1.725 -3.586 -14.095 1.00 0.00 N ATOM 323 CA ARG A 20 -0.586 -4.479 -13.962 1.00 0.00 C ATOM 324 C ARG A 20 -1.022 -5.849 -13.463 1.00 0.00 C ATOM 325 O ARG A 20 -1.024 -6.823 -14.213 1.00 0.00 O ATOM 326 CB ARG A 20 0.455 -3.886 -13.008 1.00 0.00 C ATOM 327 CG ARG A 20 1.692 -4.756 -12.848 1.00 0.00 C ATOM 328 CD ARG A 20 2.715 -4.111 -11.932 1.00 0.00 C ATOM 329 NE ARG A 20 3.900 -4.945 -11.753 1.00 0.00 N ATOM 330 CZ ARG A 20 5.095 -4.650 -12.254 1.00 0.00 C ATOM 331 NH1 ARG A 20 5.249 -3.578 -13.022 1.00 0.00 N ATOM 332 NH2 ARG A 20 6.130 -5.433 -12.001 1.00 0.00 N ATOM 0 H ARG A 20 -1.943 -3.050 -13.255 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.138 -4.595 -14.949 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.755 -2.904 -13.374 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.003 -3.735 -12.030 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.404 -5.728 -12.446 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.140 -4.935 -13.825 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.011 -3.146 -12.343 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.259 -3.917 -10.961 1.00 0.00 H new ATOM 0 HE ARG A 20 3.805 -5.804 -11.212 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.449 -2.979 -13.228 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.167 -3.353 -13.406 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.011 -6.264 -11.421 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.047 -5.206 -12.386 1.00 0.00 H new ATOM 346 N TRP A 21 -1.408 -5.917 -12.198 1.00 0.00 N ATOM 347 CA TRP A 21 -1.724 -7.188 -11.573 1.00 0.00 C ATOM 348 C TRP A 21 -3.150 -7.610 -11.893 1.00 0.00 C ATOM 349 O TRP A 21 -3.403 -8.750 -12.283 1.00 0.00 O ATOM 350 CB TRP A 21 -1.482 -7.105 -10.064 1.00 0.00 C ATOM 351 CG TRP A 21 -0.039 -6.861 -9.726 1.00 0.00 C ATOM 352 CD1 TRP A 21 1.020 -7.664 -10.048 1.00 0.00 C ATOM 353 CD2 TRP A 21 0.511 -5.746 -9.007 1.00 0.00 C ATOM 354 NE1 TRP A 21 2.190 -7.113 -9.584 1.00 0.00 N ATOM 355 CE2 TRP A 21 1.904 -5.941 -8.940 1.00 0.00 C ATOM 356 CE3 TRP A 21 -0.033 -4.603 -8.416 1.00 0.00 C ATOM 357 CZ2 TRP A 21 2.756 -5.039 -8.310 1.00 0.00 C ATOM 358 CZ3 TRP A 21 0.816 -3.707 -7.790 1.00 0.00 C ATOM 359 CH2 TRP A 21 2.197 -3.931 -7.742 1.00 0.00 C ATOM 0 H TRP A 21 -1.509 -5.107 -11.586 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.064 -7.955 -11.978 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.091 -6.304 -9.645 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.810 -8.033 -9.595 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.947 -8.596 -10.589 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.121 -7.513 -9.701 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.097 -4.422 -8.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 3.822 -5.210 -8.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 0.406 -2.820 -7.331 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.833 -3.213 -7.246 1.00 0.00 H new ATOM 370 N GLY A 22 -4.072 -6.688 -11.729 1.00 0.00 N ATOM 371 CA GLY A 22 -5.441 -6.918 -12.154 1.00 0.00 C ATOM 372 C GLY A 22 -6.293 -7.662 -11.144 1.00 0.00 C ATOM 373 O GLY A 22 -7.468 -7.342 -10.976 1.00 0.00 O ATOM 0 H GLY A 22 -3.904 -5.775 -11.307 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.909 -5.957 -12.368 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.429 -7.482 -13.087 1.00 0.00 H new ATOM 377 N ASP A 23 -5.712 -8.654 -10.474 1.00 0.00 N ATOM 378 CA ASP A 23 -6.467 -9.486 -9.535 1.00 0.00 C ATOM 379 C ASP A 23 -6.917 -8.666 -8.330 1.00 0.00 C ATOM 380 O ASP A 23 -7.944 -8.956 -7.712 1.00 0.00 O ATOM 381 CB ASP A 23 -5.627 -10.680 -9.078 1.00 0.00 C ATOM 382 CG ASP A 23 -6.481 -11.831 -8.587 1.00 0.00 C ATOM 383 OD1 ASP A 23 -6.901 -12.653 -9.423 1.00 0.00 O ATOM 384 OD2 ASP A 23 -6.738 -11.925 -7.374 1.00 0.00 O ATOM 0 H ASP A 23 -4.727 -8.902 -10.561 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.352 -9.860 -10.049 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.004 -11.020 -9.905 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.954 -10.364 -8.281 1.00 0.00 H new ATOM 389 N LEU A 24 -6.136 -7.638 -8.010 1.00 0.00 N ATOM 390 CA LEU A 24 -6.504 -6.677 -6.978 1.00 0.00 C ATOM 391 C LEU A 24 -7.781 -5.953 -7.378 1.00 0.00 C ATOM 392 O LEU A 24 -7.866 -5.392 -8.474 1.00 0.00 O ATOM 393 CB LEU A 24 -5.375 -5.664 -6.763 1.00 0.00 C ATOM 394 CG LEU A 24 -4.075 -6.247 -6.207 1.00 0.00 C ATOM 395 CD1 LEU A 24 -3.005 -5.172 -6.116 1.00 0.00 C ATOM 396 CD2 LEU A 24 -4.316 -6.871 -4.841 1.00 0.00 C ATOM 0 H LEU A 24 -5.238 -7.450 -8.455 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.673 -7.214 -6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.159 -5.178 -7.714 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.728 -4.890 -6.082 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.727 -7.024 -6.888 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.087 -5.605 -5.718 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.814 -4.764 -7.109 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.346 -4.375 -5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.382 -7.282 -4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.686 -6.110 -4.154 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.053 -7.669 -4.930 1.00 0.00 H new ATOM 408 N THR A 25 -8.772 -5.974 -6.503 1.00 0.00 N ATOM 409 CA THR A 25 -10.045 -5.347 -6.806 1.00 0.00 C ATOM 410 C THR A 25 -9.977 -3.851 -6.530 1.00 0.00 C ATOM 411 O THR A 25 -9.031 -3.368 -5.903 1.00 0.00 O ATOM 412 CB THR A 25 -11.202 -5.977 -6.000 1.00 0.00 C ATOM 413 OG1 THR A 25 -10.978 -5.828 -4.591 1.00 0.00 O ATOM 414 CG2 THR A 25 -11.355 -7.452 -6.337 1.00 0.00 C ATOM 0 H THR A 25 -8.720 -6.415 -5.585 1.00 0.00 H new ATOM 0 HA THR A 25 -10.246 -5.512 -7.865 1.00 0.00 H new ATOM 0 HB THR A 25 -12.119 -5.455 -6.272 1.00 0.00 H new ATOM 0 HG1 THR A 25 -10.176 -6.329 -4.333 1.00 0.00 H new ATOM 0 HG21 THR A 25 -12.176 -7.874 -5.757 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.567 -7.562 -7.400 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.432 -7.978 -6.095 1.00 0.00 H new ATOM 422 N ASP A 26 -10.983 -3.122 -6.987 1.00 0.00 N ATOM 423 CA ASP A 26 -11.019 -1.680 -6.800 1.00 0.00 C ATOM 424 C ASP A 26 -11.153 -1.351 -5.319 1.00 0.00 C ATOM 425 O ASP A 26 -10.687 -0.316 -4.853 1.00 0.00 O ATOM 426 CB ASP A 26 -12.179 -1.074 -7.589 1.00 0.00 C ATOM 427 CG ASP A 26 -12.139 0.436 -7.615 1.00 0.00 C ATOM 428 OD1 ASP A 26 -11.324 0.995 -8.374 1.00 0.00 O ATOM 429 OD2 ASP A 26 -12.923 1.071 -6.880 1.00 0.00 O ATOM 0 H ASP A 26 -11.784 -3.504 -7.489 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.088 -1.251 -7.171 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.155 -1.452 -8.611 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -13.122 -1.401 -7.150 1.00 0.00 H new ATOM 434 N ASP A 27 -11.768 -2.268 -4.580 1.00 0.00 N ATOM 435 CA ASP A 27 -11.925 -2.124 -3.137 1.00 0.00 C ATOM 436 C ASP A 27 -10.575 -2.193 -2.431 1.00 0.00 C ATOM 437 O ASP A 27 -10.372 -1.556 -1.395 1.00 0.00 O ATOM 438 CB ASP A 27 -12.849 -3.211 -2.588 1.00 0.00 C ATOM 439 CG ASP A 27 -14.311 -2.934 -2.871 1.00 0.00 C ATOM 440 OD1 ASP A 27 -14.708 -2.920 -4.057 1.00 0.00 O ATOM 441 OD2 ASP A 27 -15.078 -2.744 -1.904 1.00 0.00 O ATOM 0 H ASP A 27 -12.169 -3.125 -4.960 1.00 0.00 H new ATOM 0 HA ASP A 27 -12.369 -1.147 -2.946 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.574 -4.171 -3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.702 -3.298 -1.511 1.00 0.00 H new ATOM 446 N ASP A 28 -9.652 -2.957 -3.002 1.00 0.00 N ATOM 447 CA ASP A 28 -8.304 -3.074 -2.452 1.00 0.00 C ATOM 448 C ASP A 28 -7.536 -1.780 -2.660 1.00 0.00 C ATOM 449 O ASP A 28 -6.729 -1.376 -1.826 1.00 0.00 O ATOM 450 CB ASP A 28 -7.521 -4.220 -3.113 1.00 0.00 C ATOM 451 CG ASP A 28 -8.040 -5.600 -2.759 1.00 0.00 C ATOM 452 OD1 ASP A 28 -7.831 -6.045 -1.609 1.00 0.00 O ATOM 453 OD2 ASP A 28 -8.648 -6.250 -3.632 1.00 0.00 O ATOM 0 H ASP A 28 -9.811 -3.506 -3.847 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.408 -3.284 -1.388 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.557 -4.095 -4.195 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.474 -4.149 -2.819 1.00 0.00 H new ATOM 458 N LEU A 29 -7.812 -1.123 -3.774 1.00 0.00 N ATOM 459 CA LEU A 29 -7.034 0.031 -4.198 1.00 0.00 C ATOM 460 C LEU A 29 -7.734 1.350 -3.863 1.00 0.00 C ATOM 461 O LEU A 29 -7.253 2.423 -4.214 1.00 0.00 O ATOM 462 CB LEU A 29 -6.777 -0.067 -5.702 1.00 0.00 C ATOM 463 CG LEU A 29 -6.121 -1.374 -6.161 1.00 0.00 C ATOM 464 CD1 LEU A 29 -6.005 -1.412 -7.674 1.00 0.00 C ATOM 465 CD2 LEU A 29 -4.752 -1.538 -5.516 1.00 0.00 C ATOM 0 H LEU A 29 -8.574 -1.371 -4.405 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.089 0.026 -3.655 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.725 0.050 -6.226 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.142 0.766 -6.002 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.753 -2.204 -5.845 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.537 -2.348 -7.980 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.998 -1.342 -8.117 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.396 -0.574 -8.013 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.301 -2.471 -5.853 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.113 -0.702 -5.801 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.861 -1.558 -4.432 1.00 0.00 H new ATOM 477 N GLN A 30 -8.865 1.270 -3.177 1.00 0.00 N ATOM 478 CA GLN A 30 -9.617 2.467 -2.811 1.00 0.00 C ATOM 479 C GLN A 30 -9.802 2.539 -1.295 1.00 0.00 C ATOM 480 O GLN A 30 -10.663 3.259 -0.791 1.00 0.00 O ATOM 481 CB GLN A 30 -10.983 2.461 -3.509 1.00 0.00 C ATOM 482 CG GLN A 30 -11.707 3.799 -3.460 1.00 0.00 C ATOM 483 CD GLN A 30 -13.170 3.699 -3.850 1.00 0.00 C ATOM 484 OE1 GLN A 30 -14.005 4.449 -3.347 1.00 0.00 O ATOM 485 NE2 GLN A 30 -13.496 2.785 -4.750 1.00 0.00 N ATOM 0 H GLN A 30 -9.283 0.394 -2.863 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.056 3.344 -3.134 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -10.846 2.171 -4.551 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.613 1.701 -3.047 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.633 4.209 -2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -11.206 4.501 -4.127 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -12.777 2.180 -5.146 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.467 2.686 -5.048 1.00 0.00 H new ATOM 494 N ALA A 31 -8.975 1.807 -0.566 1.00 0.00 N ATOM 495 CA ALA A 31 -9.135 1.719 0.877 1.00 0.00 C ATOM 496 C ALA A 31 -8.174 2.639 1.631 1.00 0.00 C ATOM 497 O ALA A 31 -8.536 3.755 2.003 1.00 0.00 O ATOM 498 CB ALA A 31 -8.965 0.282 1.338 1.00 0.00 C ATOM 0 H ALA A 31 -8.194 1.270 -0.944 1.00 0.00 H new ATOM 0 HA ALA A 31 -10.145 2.056 1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.087 0.230 2.420 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.716 -0.345 0.858 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.970 -0.071 1.068 1.00 0.00 H new ATOM 504 N ALA A 32 -6.948 2.176 1.840 1.00 0.00 N ATOM 505 CA ALA A 32 -6.011 2.877 2.712 1.00 0.00 C ATOM 506 C ALA A 32 -5.012 3.735 1.934 1.00 0.00 C ATOM 507 O ALA A 32 -5.208 4.031 0.754 1.00 0.00 O ATOM 508 CB ALA A 32 -5.281 1.872 3.589 1.00 0.00 C ATOM 0 H ALA A 32 -6.580 1.322 1.420 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.589 3.560 3.335 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -4.582 2.397 4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.003 1.327 4.197 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.734 1.170 2.960 1.00 0.00 H new ATOM 514 N ASP A 33 -3.952 4.142 2.629 1.00 0.00 N ATOM 515 CA ASP A 33 -2.910 4.996 2.067 1.00 0.00 C ATOM 516 C ASP A 33 -2.064 4.249 1.038 1.00 0.00 C ATOM 517 O ASP A 33 -1.958 3.025 1.086 1.00 0.00 O ATOM 518 CB ASP A 33 -2.027 5.516 3.202 1.00 0.00 C ATOM 519 CG ASP A 33 -0.832 6.300 2.716 1.00 0.00 C ATOM 520 OD1 ASP A 33 -0.996 7.470 2.325 1.00 0.00 O ATOM 521 OD2 ASP A 33 0.284 5.750 2.733 1.00 0.00 O ATOM 0 H ASP A 33 -3.792 3.887 3.603 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.385 5.831 1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.625 6.148 3.858 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.681 4.673 3.800 1.00 0.00 H new ATOM 526 N GLY A 34 -1.442 4.994 0.130 1.00 0.00 N ATOM 527 CA GLY A 34 -0.699 4.382 -0.957 1.00 0.00 C ATOM 528 C GLY A 34 0.776 4.186 -0.653 1.00 0.00 C ATOM 529 O GLY A 34 1.598 4.126 -1.568 1.00 0.00 O ATOM 0 H GLY A 34 -1.439 6.014 0.128 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.144 3.415 -1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.798 5.002 -1.848 1.00 0.00 H new ATOM 533 N HIS A 35 1.119 4.099 0.626 1.00 0.00 N ATOM 534 CA HIS A 35 2.491 3.798 1.028 1.00 0.00 C ATOM 535 C HIS A 35 2.899 2.411 0.533 1.00 0.00 C ATOM 536 O HIS A 35 2.059 1.518 0.414 1.00 0.00 O ATOM 537 CB HIS A 35 2.665 3.903 2.553 1.00 0.00 C ATOM 538 CG HIS A 35 1.833 2.943 3.363 1.00 0.00 C ATOM 539 ND1 HIS A 35 2.380 2.063 4.269 1.00 0.00 N ATOM 540 CD2 HIS A 35 0.493 2.762 3.434 1.00 0.00 C ATOM 541 CE1 HIS A 35 1.414 1.383 4.860 1.00 0.00 C ATOM 542 NE2 HIS A 35 0.258 1.788 4.371 1.00 0.00 N ATOM 0 H HIS A 35 0.470 4.232 1.402 1.00 0.00 H new ATOM 0 HA HIS A 35 3.145 4.539 0.569 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.715 3.741 2.794 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.420 4.920 2.861 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.254 3.288 2.858 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.548 0.624 5.616 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.659 1.435 4.644 1.00 0.00 H new ATOM 551 N ALA A 36 4.190 2.239 0.261 1.00 0.00 N ATOM 552 CA ALA A 36 4.710 1.012 -0.347 1.00 0.00 C ATOM 553 C ALA A 36 4.309 -0.239 0.437 1.00 0.00 C ATOM 554 O ALA A 36 3.933 -1.252 -0.154 1.00 0.00 O ATOM 555 CB ALA A 36 6.224 1.096 -0.477 1.00 0.00 C ATOM 0 H ALA A 36 4.904 2.941 0.454 1.00 0.00 H new ATOM 0 HA ALA A 36 4.265 0.924 -1.338 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.602 0.179 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.489 1.947 -1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.668 1.222 0.511 1.00 0.00 H new ATOM 561 N GLU A 37 4.370 -0.152 1.764 1.00 0.00 N ATOM 562 CA GLU A 37 4.007 -1.268 2.640 1.00 0.00 C ATOM 563 C GLU A 37 2.586 -1.764 2.370 1.00 0.00 C ATOM 564 O GLU A 37 2.286 -2.940 2.566 1.00 0.00 O ATOM 565 CB GLU A 37 4.131 -0.845 4.103 1.00 0.00 C ATOM 566 CG GLU A 37 5.565 -0.672 4.574 1.00 0.00 C ATOM 567 CD GLU A 37 6.277 -1.994 4.781 1.00 0.00 C ATOM 568 OE1 GLU A 37 6.023 -2.650 5.817 1.00 0.00 O ATOM 569 OE2 GLU A 37 7.109 -2.370 3.928 1.00 0.00 O ATOM 0 H GLU A 37 4.670 0.687 2.261 1.00 0.00 H new ATOM 0 HA GLU A 37 4.695 -2.087 2.431 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.596 0.094 4.246 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.640 -1.590 4.729 1.00 0.00 H new ATOM 0 HG2 GLU A 37 6.114 -0.079 3.843 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.571 -0.111 5.508 1.00 0.00 H new ATOM 576 N TYR A 38 1.723 -0.871 1.909 1.00 0.00 N ATOM 577 CA TYR A 38 0.335 -1.219 1.642 1.00 0.00 C ATOM 578 C TYR A 38 0.241 -2.125 0.422 1.00 0.00 C ATOM 579 O TYR A 38 -0.505 -3.105 0.418 1.00 0.00 O ATOM 580 CB TYR A 38 -0.489 0.048 1.429 1.00 0.00 C ATOM 581 CG TYR A 38 -1.967 -0.195 1.249 1.00 0.00 C ATOM 582 CD1 TYR A 38 -2.730 -0.759 2.265 1.00 0.00 C ATOM 583 CD2 TYR A 38 -2.605 0.158 0.067 1.00 0.00 C ATOM 584 CE1 TYR A 38 -4.087 -0.961 2.105 1.00 0.00 C ATOM 585 CE2 TYR A 38 -3.959 -0.043 -0.098 1.00 0.00 C ATOM 586 CZ TYR A 38 -4.694 -0.602 0.921 1.00 0.00 C ATOM 587 OH TYR A 38 -6.047 -0.792 0.759 1.00 0.00 O ATOM 0 H TYR A 38 1.960 0.101 1.712 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.064 -1.757 2.502 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.343 0.710 2.283 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -0.109 0.571 0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.255 -1.043 3.192 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.031 0.597 -0.736 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.669 -1.398 2.903 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.440 0.237 -1.023 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.225 -1.120 -0.147 1.00 0.00 H new ATOM 597 N LEU A 39 1.014 -1.802 -0.605 1.00 0.00 N ATOM 598 CA LEU A 39 1.072 -2.635 -1.794 1.00 0.00 C ATOM 599 C LEU A 39 1.718 -3.968 -1.456 1.00 0.00 C ATOM 600 O LEU A 39 1.203 -5.023 -1.815 1.00 0.00 O ATOM 601 CB LEU A 39 1.849 -1.948 -2.926 1.00 0.00 C ATOM 602 CG LEU A 39 1.115 -0.813 -3.645 1.00 0.00 C ATOM 603 CD1 LEU A 39 1.033 0.428 -2.772 1.00 0.00 C ATOM 604 CD2 LEU A 39 1.800 -0.497 -4.966 1.00 0.00 C ATOM 0 H LEU A 39 1.607 -0.973 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 39 0.052 -2.799 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.778 -1.552 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.123 -2.703 -3.663 1.00 0.00 H new ATOM 0 HG LEU A 39 0.096 -1.142 -3.849 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.507 1.217 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.494 0.192 -1.854 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.039 0.766 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.268 0.312 -5.467 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.830 -0.193 -4.778 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.794 -1.383 -5.600 1.00 0.00 H new ATOM 616 N VAL A 40 2.838 -3.905 -0.742 1.00 0.00 N ATOM 617 CA VAL A 40 3.536 -5.102 -0.290 1.00 0.00 C ATOM 618 C VAL A 40 2.588 -6.019 0.481 1.00 0.00 C ATOM 619 O VAL A 40 2.494 -7.213 0.195 1.00 0.00 O ATOM 620 CB VAL A 40 4.745 -4.735 0.601 1.00 0.00 C ATOM 621 CG1 VAL A 40 5.397 -5.976 1.193 1.00 0.00 C ATOM 622 CG2 VAL A 40 5.761 -3.927 -0.193 1.00 0.00 C ATOM 0 H VAL A 40 3.283 -3.031 -0.463 1.00 0.00 H new ATOM 0 HA VAL A 40 3.900 -5.627 -1.173 1.00 0.00 H new ATOM 0 HB VAL A 40 4.379 -4.126 1.428 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.243 -5.681 1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.670 -6.514 1.802 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.745 -6.623 0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.607 -3.676 0.447 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.110 -4.515 -1.042 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.295 -3.010 -0.554 1.00 0.00 H new ATOM 632 N GLY A 41 1.870 -5.439 1.434 1.00 0.00 N ATOM 633 CA GLY A 41 0.924 -6.199 2.227 1.00 0.00 C ATOM 634 C GLY A 41 -0.176 -6.825 1.390 1.00 0.00 C ATOM 635 O GLY A 41 -0.504 -7.997 1.567 1.00 0.00 O ATOM 0 H GLY A 41 1.927 -4.449 1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.456 -6.984 2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.477 -5.545 2.976 1.00 0.00 H new ATOM 639 N LYS A 42 -0.741 -6.055 0.466 1.00 0.00 N ATOM 640 CA LYS A 42 -1.848 -6.545 -0.348 1.00 0.00 C ATOM 641 C LYS A 42 -1.388 -7.571 -1.375 1.00 0.00 C ATOM 642 O LYS A 42 -2.161 -8.443 -1.776 1.00 0.00 O ATOM 643 CB LYS A 42 -2.594 -5.395 -1.024 1.00 0.00 C ATOM 644 CG LYS A 42 -3.490 -4.646 -0.062 1.00 0.00 C ATOM 645 CD LYS A 42 -4.676 -4.025 -0.769 1.00 0.00 C ATOM 646 CE LYS A 42 -5.877 -3.944 0.158 1.00 0.00 C ATOM 647 NZ LYS A 42 -6.374 -5.295 0.544 1.00 0.00 N ATOM 0 H LYS A 42 -0.454 -5.097 0.263 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.541 -7.046 0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.873 -4.703 -1.459 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.194 -5.787 -1.845 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.844 -5.328 0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.916 -3.866 0.438 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.414 -3.027 -1.119 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.930 -4.615 -1.649 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.606 -3.387 1.055 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.677 -3.389 -0.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.183 -5.196 1.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -6.672 -5.812 -0.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.614 -5.822 1.020 1.00 0.00 H new ATOM 661 N LEU A 43 -0.135 -7.483 -1.795 1.00 0.00 N ATOM 662 CA LEU A 43 0.430 -8.496 -2.675 1.00 0.00 C ATOM 663 C LEU A 43 0.585 -9.803 -1.913 1.00 0.00 C ATOM 664 O LEU A 43 0.448 -10.888 -2.480 1.00 0.00 O ATOM 665 CB LEU A 43 1.773 -8.037 -3.251 1.00 0.00 C ATOM 666 CG LEU A 43 1.688 -6.810 -4.161 1.00 0.00 C ATOM 667 CD1 LEU A 43 3.068 -6.411 -4.655 1.00 0.00 C ATOM 668 CD2 LEU A 43 0.755 -7.071 -5.336 1.00 0.00 C ATOM 0 H LEU A 43 0.505 -6.729 -1.544 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.249 -8.652 -3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.451 -7.816 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.213 -8.861 -3.813 1.00 0.00 H new ATOM 0 HG LEU A 43 1.280 -5.984 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.985 -5.537 -5.300 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.705 -6.174 -3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.506 -7.236 -5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.710 -6.185 -5.969 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.129 -7.914 -5.917 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.243 -7.302 -4.964 1.00 0.00 H new ATOM 680 N GLN A 44 0.844 -9.689 -0.616 1.00 0.00 N ATOM 681 CA GLN A 44 0.923 -10.852 0.258 1.00 0.00 C ATOM 682 C GLN A 44 -0.478 -11.362 0.603 1.00 0.00 C ATOM 683 O GLN A 44 -0.665 -12.549 0.863 1.00 0.00 O ATOM 684 CB GLN A 44 1.694 -10.515 1.537 1.00 0.00 C ATOM 685 CG GLN A 44 3.139 -10.109 1.287 1.00 0.00 C ATOM 686 CD GLN A 44 3.885 -9.744 2.558 1.00 0.00 C ATOM 687 OE1 GLN A 44 4.776 -8.895 2.546 1.00 0.00 O ATOM 688 NE2 GLN A 44 3.541 -10.388 3.662 1.00 0.00 N ATOM 0 H GLN A 44 1.003 -8.798 -0.145 1.00 0.00 H new ATOM 0 HA GLN A 44 1.459 -11.640 -0.272 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.182 -9.705 2.057 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.678 -11.380 2.200 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.659 -10.928 0.790 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.158 -9.259 0.605 1.00 0.00 H new ATOM 0 HE21 GLN A 44 2.797 -11.086 3.635 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.019 -10.187 4.540 1.00 0.00 H new ATOM 697 N GLU A 45 -1.455 -10.457 0.613 1.00 0.00 N ATOM 698 CA GLU A 45 -2.852 -10.837 0.828 1.00 0.00 C ATOM 699 C GLU A 45 -3.390 -11.623 -0.361 1.00 0.00 C ATOM 700 O GLU A 45 -3.743 -12.796 -0.241 1.00 0.00 O ATOM 701 CB GLU A 45 -3.749 -9.607 1.034 1.00 0.00 C ATOM 702 CG GLU A 45 -3.583 -8.899 2.368 1.00 0.00 C ATOM 703 CD GLU A 45 -4.607 -7.789 2.560 1.00 0.00 C ATOM 704 OE1 GLU A 45 -4.490 -6.742 1.891 1.00 0.00 O ATOM 705 OE2 GLU A 45 -5.533 -7.951 3.382 1.00 0.00 O ATOM 0 H GLU A 45 -1.307 -9.457 0.475 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.872 -11.454 1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.548 -8.893 0.235 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.789 -9.915 0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.679 -9.624 3.177 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.579 -8.480 2.433 1.00 0.00 H new ATOM 712 N ARG A 46 -3.433 -10.966 -1.512 1.00 0.00 N ATOM 713 CA ARG A 46 -4.122 -11.497 -2.678 1.00 0.00 C ATOM 714 C ARG A 46 -3.312 -12.584 -3.381 1.00 0.00 C ATOM 715 O ARG A 46 -3.846 -13.633 -3.738 1.00 0.00 O ATOM 716 CB ARG A 46 -4.432 -10.364 -3.659 1.00 0.00 C ATOM 717 CG ARG A 46 -5.467 -10.740 -4.698 1.00 0.00 C ATOM 718 CD ARG A 46 -6.816 -11.007 -4.051 1.00 0.00 C ATOM 719 NE ARG A 46 -7.772 -11.560 -5.000 1.00 0.00 N ATOM 720 CZ ARG A 46 -9.046 -11.803 -4.714 1.00 0.00 C ATOM 721 NH1 ARG A 46 -9.538 -11.478 -3.521 1.00 0.00 N ATOM 722 NH2 ARG A 46 -9.831 -12.368 -5.621 1.00 0.00 N ATOM 0 H ARG A 46 -2.995 -10.057 -1.663 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.050 -11.952 -2.331 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.785 -9.496 -3.102 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.512 -10.067 -4.163 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.563 -9.937 -5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.138 -11.626 -5.240 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.689 -11.699 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.210 -10.079 -3.637 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.443 -11.774 -5.942 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.936 -11.041 -2.823 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.517 -11.666 -3.305 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -9.456 -12.615 -6.537 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.810 -12.555 -5.403 1.00 0.00 H new ATOM 736 N TYR A 47 -2.027 -12.330 -3.589 1.00 0.00 N ATOM 737 CA TYR A 47 -1.181 -13.261 -4.324 1.00 0.00 C ATOM 738 C TYR A 47 -0.421 -14.180 -3.378 1.00 0.00 C ATOM 739 O TYR A 47 -0.245 -15.366 -3.653 1.00 0.00 O ATOM 740 CB TYR A 47 -0.197 -12.500 -5.214 1.00 0.00 C ATOM 741 CG TYR A 47 -0.843 -11.829 -6.407 1.00 0.00 C ATOM 742 CD1 TYR A 47 -1.469 -10.593 -6.287 1.00 0.00 C ATOM 743 CD2 TYR A 47 -0.824 -12.436 -7.655 1.00 0.00 C ATOM 744 CE1 TYR A 47 -2.054 -9.983 -7.380 1.00 0.00 C ATOM 745 CE2 TYR A 47 -1.406 -11.833 -8.752 1.00 0.00 C ATOM 746 CZ TYR A 47 -2.022 -10.608 -8.610 1.00 0.00 C ATOM 747 OH TYR A 47 -2.598 -10.000 -9.702 1.00 0.00 O ATOM 0 H TYR A 47 -1.549 -11.491 -3.261 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.828 -13.875 -4.951 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.310 -11.744 -4.615 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.567 -13.192 -5.568 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.498 -10.103 -5.325 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -0.345 -13.397 -7.770 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.534 -9.022 -7.272 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.379 -12.318 -9.716 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.487 -10.571 -10.491 1.00 0.00 H new ATOM 757 N GLY A 48 0.027 -13.625 -2.266 1.00 0.00 N ATOM 758 CA GLY A 48 0.777 -14.400 -1.303 1.00 0.00 C ATOM 759 C GLY A 48 2.240 -14.493 -1.673 1.00 0.00 C ATOM 760 O GLY A 48 2.857 -15.551 -1.552 1.00 0.00 O ATOM 0 H GLY A 48 -0.116 -12.648 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.680 -13.946 -0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.355 -15.403 -1.236 1.00 0.00 H new ATOM 764 N TRP A 49 2.794 -13.385 -2.143 1.00 0.00 N ATOM 765 CA TRP A 49 4.202 -13.338 -2.504 1.00 0.00 C ATOM 766 C TRP A 49 5.061 -13.090 -1.277 1.00 0.00 C ATOM 767 O TRP A 49 4.553 -12.761 -0.205 1.00 0.00 O ATOM 768 CB TRP A 49 4.477 -12.234 -3.525 1.00 0.00 C ATOM 769 CG TRP A 49 3.838 -12.451 -4.859 1.00 0.00 C ATOM 770 CD1 TRP A 49 3.455 -13.640 -5.410 1.00 0.00 C ATOM 771 CD2 TRP A 49 3.532 -11.441 -5.826 1.00 0.00 C ATOM 772 NE1 TRP A 49 2.916 -13.427 -6.654 1.00 0.00 N ATOM 773 CE2 TRP A 49 2.955 -12.086 -6.933 1.00 0.00 C ATOM 774 CE3 TRP A 49 3.686 -10.054 -5.858 1.00 0.00 C ATOM 775 CZ2 TRP A 49 2.532 -11.387 -8.063 1.00 0.00 C ATOM 776 CZ3 TRP A 49 3.268 -9.363 -6.978 1.00 0.00 C ATOM 777 CH2 TRP A 49 2.696 -10.031 -8.067 1.00 0.00 C ATOM 0 H TRP A 49 2.291 -12.509 -2.283 1.00 0.00 H new ATOM 0 HA TRP A 49 4.454 -14.303 -2.944 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.127 -11.285 -3.119 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.555 -12.144 -3.663 1.00 0.00 H new ATOM 0 HD1 TRP A 49 3.561 -14.605 -4.937 1.00 0.00 H new ATOM 0 HE1 TRP A 49 2.546 -14.150 -7.271 1.00 0.00 H new ATOM 0 HE3 TRP A 49 4.124 -9.530 -5.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 2.090 -11.899 -8.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 3.384 -8.290 -7.014 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.378 -9.462 -8.928 1.00 0.00 H new ATOM 788 N SER A 50 6.359 -13.260 -1.445 1.00 0.00 N ATOM 789 CA SER A 50 7.314 -12.907 -0.414 1.00 0.00 C ATOM 790 C SER A 50 7.490 -11.392 -0.396 1.00 0.00 C ATOM 791 O SER A 50 7.295 -10.736 -1.421 1.00 0.00 O ATOM 792 CB SER A 50 8.645 -13.596 -0.700 1.00 0.00 C ATOM 793 OG SER A 50 8.440 -14.965 -1.013 1.00 0.00 O ATOM 0 H SER A 50 6.777 -13.643 -2.293 1.00 0.00 H new ATOM 0 HA SER A 50 6.953 -13.235 0.561 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.148 -13.099 -1.530 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.300 -13.509 0.167 1.00 0.00 H new ATOM 0 HG SER A 50 9.303 -15.392 -1.195 1.00 0.00 H new ATOM 799 N LYS A 51 7.856 -10.840 0.750 1.00 0.00 N ATOM 800 CA LYS A 51 8.009 -9.396 0.886 1.00 0.00 C ATOM 801 C LYS A 51 9.093 -8.876 -0.052 1.00 0.00 C ATOM 802 O LYS A 51 8.949 -7.807 -0.642 1.00 0.00 O ATOM 803 CB LYS A 51 8.334 -9.005 2.328 1.00 0.00 C ATOM 804 CG LYS A 51 8.550 -7.509 2.500 1.00 0.00 C ATOM 805 CD LYS A 51 8.723 -7.122 3.954 1.00 0.00 C ATOM 806 CE LYS A 51 9.026 -5.640 4.092 1.00 0.00 C ATOM 807 NZ LYS A 51 9.033 -5.205 5.512 1.00 0.00 N ATOM 0 H LYS A 51 8.053 -11.368 1.600 1.00 0.00 H new ATOM 0 HA LYS A 51 7.058 -8.939 0.613 1.00 0.00 H new ATOM 0 HB2 LYS A 51 7.521 -9.327 2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.230 -9.536 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.432 -7.203 1.937 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.701 -6.970 2.080 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.816 -7.364 4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.532 -7.705 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.995 -5.424 3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.283 -5.065 3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.244 -4.188 5.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 8.101 -5.387 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.760 -5.735 6.034 1.00 0.00 H new ATOM 821 N GLU A 52 10.171 -9.642 -0.188 1.00 0.00 N ATOM 822 CA GLU A 52 11.246 -9.301 -1.111 1.00 0.00 C ATOM 823 C GLU A 52 10.696 -9.145 -2.525 1.00 0.00 C ATOM 824 O GLU A 52 11.014 -8.185 -3.232 1.00 0.00 O ATOM 825 CB GLU A 52 12.320 -10.389 -1.082 1.00 0.00 C ATOM 826 CG GLU A 52 13.490 -10.122 -2.011 1.00 0.00 C ATOM 827 CD GLU A 52 14.499 -11.246 -1.995 1.00 0.00 C ATOM 828 OE1 GLU A 52 15.313 -11.306 -1.051 1.00 0.00 O ATOM 829 OE2 GLU A 52 14.488 -12.079 -2.927 1.00 0.00 O ATOM 0 H GLU A 52 10.323 -10.506 0.332 1.00 0.00 H new ATOM 0 HA GLU A 52 11.690 -8.355 -0.803 1.00 0.00 H new ATOM 0 HB2 GLU A 52 12.693 -10.490 -0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 52 11.865 -11.342 -1.351 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.121 -9.982 -3.027 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.979 -9.193 -1.719 1.00 0.00 H new ATOM 836 N ARG A 53 9.843 -10.084 -2.913 1.00 0.00 N ATOM 837 CA ARG A 53 9.241 -10.070 -4.234 1.00 0.00 C ATOM 838 C ARG A 53 8.240 -8.929 -4.354 1.00 0.00 C ATOM 839 O ARG A 53 8.189 -8.246 -5.374 1.00 0.00 O ATOM 840 CB ARG A 53 8.563 -11.409 -4.535 1.00 0.00 C ATOM 841 CG ARG A 53 7.783 -11.392 -5.838 1.00 0.00 C ATOM 842 CD ARG A 53 7.589 -12.787 -6.407 1.00 0.00 C ATOM 843 NE ARG A 53 6.845 -12.750 -7.665 1.00 0.00 N ATOM 844 CZ ARG A 53 7.327 -12.254 -8.811 1.00 0.00 C ATOM 845 NH1 ARG A 53 8.582 -11.820 -8.884 1.00 0.00 N ATOM 846 NH2 ARG A 53 6.557 -12.220 -9.889 1.00 0.00 N ATOM 0 H ARG A 53 9.553 -10.867 -2.327 1.00 0.00 H new ATOM 0 HA ARG A 53 10.033 -9.914 -4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.319 -12.193 -4.579 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.889 -11.662 -3.716 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.810 -10.931 -5.671 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.308 -10.774 -6.566 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.560 -13.254 -6.570 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.056 -13.405 -5.685 1.00 0.00 H new ATOM 0 HE ARG A 53 5.897 -13.127 -7.670 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.185 -11.864 -8.063 1.00 0.00 H new ATOM 0 HH12 ARG A 53 8.941 -11.444 -9.761 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.600 -12.571 -9.844 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.921 -11.843 -10.764 1.00 0.00 H new ATOM 860 N ALA A 54 7.452 -8.724 -3.304 1.00 0.00 N ATOM 861 CA ALA A 54 6.488 -7.633 -3.273 1.00 0.00 C ATOM 862 C ALA A 54 7.196 -6.295 -3.450 1.00 0.00 C ATOM 863 O ALA A 54 6.834 -5.505 -4.320 1.00 0.00 O ATOM 864 CB ALA A 54 5.698 -7.658 -1.974 1.00 0.00 C ATOM 0 H ALA A 54 7.463 -9.301 -2.463 1.00 0.00 H new ATOM 0 HA ALA A 54 5.789 -7.762 -4.099 1.00 0.00 H new ATOM 0 HB1 ALA A 54 4.982 -6.836 -1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 54 5.164 -8.605 -1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 54 6.381 -7.551 -1.131 1.00 0.00 H new ATOM 870 N GLU A 55 8.225 -6.065 -2.639 1.00 0.00 N ATOM 871 CA GLU A 55 9.050 -4.867 -2.755 1.00 0.00 C ATOM 872 C GLU A 55 9.601 -4.723 -4.166 1.00 0.00 C ATOM 873 O GLU A 55 9.542 -3.647 -4.760 1.00 0.00 O ATOM 874 CB GLU A 55 10.209 -4.913 -1.754 1.00 0.00 C ATOM 875 CG GLU A 55 9.881 -4.315 -0.398 1.00 0.00 C ATOM 876 CD GLU A 55 9.700 -2.811 -0.462 1.00 0.00 C ATOM 877 OE1 GLU A 55 8.564 -2.352 -0.690 1.00 0.00 O ATOM 878 OE2 GLU A 55 10.696 -2.079 -0.285 1.00 0.00 O ATOM 0 H GLU A 55 8.508 -6.697 -1.890 1.00 0.00 H new ATOM 0 HA GLU A 55 8.420 -4.006 -2.534 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.516 -5.950 -1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.061 -4.381 -2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.970 -4.772 -0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 55 10.680 -4.553 0.305 1.00 0.00 H new ATOM 885 N GLN A 56 10.123 -5.817 -4.706 1.00 0.00 N ATOM 886 CA GLN A 56 10.700 -5.811 -6.042 1.00 0.00 C ATOM 887 C GLN A 56 9.652 -5.431 -7.085 1.00 0.00 C ATOM 888 O GLN A 56 9.912 -4.604 -7.957 1.00 0.00 O ATOM 889 CB GLN A 56 11.303 -7.179 -6.360 1.00 0.00 C ATOM 890 CG GLN A 56 12.117 -7.197 -7.641 1.00 0.00 C ATOM 891 CD GLN A 56 12.788 -8.532 -7.887 1.00 0.00 C ATOM 892 OE1 GLN A 56 13.141 -9.251 -6.950 1.00 0.00 O ATOM 893 NE2 GLN A 56 12.974 -8.865 -9.150 1.00 0.00 N ATOM 0 H GLN A 56 10.158 -6.722 -4.237 1.00 0.00 H new ATOM 0 HA GLN A 56 11.492 -5.063 -6.073 1.00 0.00 H new ATOM 0 HB2 GLN A 56 11.938 -7.489 -5.530 1.00 0.00 H new ATOM 0 HB3 GLN A 56 10.500 -7.912 -6.438 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.467 -6.961 -8.483 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.876 -6.416 -7.596 1.00 0.00 H new ATOM 0 HE21 GLN A 56 12.665 -8.238 -9.893 1.00 0.00 H new ATOM 0 HE22 GLN A 56 13.426 -9.749 -9.383 1.00 0.00 H new ATOM 902 N GLU A 57 8.467 -6.018 -6.970 1.00 0.00 N ATOM 903 CA GLU A 57 7.365 -5.719 -7.880 1.00 0.00 C ATOM 904 C GLU A 57 6.901 -4.268 -7.739 1.00 0.00 C ATOM 905 O GLU A 57 6.645 -3.600 -8.735 1.00 0.00 O ATOM 906 CB GLU A 57 6.193 -6.675 -7.639 1.00 0.00 C ATOM 907 CG GLU A 57 6.325 -8.002 -8.366 1.00 0.00 C ATOM 908 CD GLU A 57 6.235 -7.848 -9.873 1.00 0.00 C ATOM 909 OE1 GLU A 57 5.154 -7.468 -10.377 1.00 0.00 O ATOM 910 OE2 GLU A 57 7.245 -8.092 -10.566 1.00 0.00 O ATOM 0 H GLU A 57 8.243 -6.707 -6.252 1.00 0.00 H new ATOM 0 HA GLU A 57 7.731 -5.858 -8.897 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.105 -6.865 -6.569 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.269 -6.189 -7.954 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.279 -8.462 -8.107 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.542 -8.679 -8.025 1.00 0.00 H new ATOM 917 N VAL A 58 6.805 -3.778 -6.506 1.00 0.00 N ATOM 918 CA VAL A 58 6.386 -2.396 -6.261 1.00 0.00 C ATOM 919 C VAL A 58 7.402 -1.411 -6.840 1.00 0.00 C ATOM 920 O VAL A 58 7.038 -0.469 -7.546 1.00 0.00 O ATOM 921 CB VAL A 58 6.194 -2.114 -4.753 1.00 0.00 C ATOM 922 CG1 VAL A 58 5.863 -0.647 -4.511 1.00 0.00 C ATOM 923 CG2 VAL A 58 5.100 -3.003 -4.178 1.00 0.00 C ATOM 0 H VAL A 58 7.010 -4.313 -5.662 1.00 0.00 H new ATOM 0 HA VAL A 58 5.426 -2.260 -6.760 1.00 0.00 H new ATOM 0 HB VAL A 58 7.132 -2.341 -4.246 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.733 -0.475 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 58 6.677 -0.024 -4.882 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.942 -0.391 -5.035 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.979 -2.790 -3.116 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.162 -2.807 -4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 58 5.375 -4.050 -4.309 1.00 0.00 H new ATOM 933 N ARG A 59 8.676 -1.651 -6.553 1.00 0.00 N ATOM 934 CA ARG A 59 9.756 -0.809 -7.063 1.00 0.00 C ATOM 935 C ARG A 59 9.805 -0.864 -8.583 1.00 0.00 C ATOM 936 O ARG A 59 10.163 0.107 -9.250 1.00 0.00 O ATOM 937 CB ARG A 59 11.093 -1.265 -6.483 1.00 0.00 C ATOM 938 CG ARG A 59 11.179 -1.083 -4.981 1.00 0.00 C ATOM 939 CD ARG A 59 12.489 -1.608 -4.416 1.00 0.00 C ATOM 940 NE ARG A 59 12.594 -3.064 -4.530 1.00 0.00 N ATOM 941 CZ ARG A 59 13.379 -3.820 -3.757 1.00 0.00 C ATOM 942 NH1 ARG A 59 14.123 -3.261 -2.810 1.00 0.00 N ATOM 943 NH2 ARG A 59 13.414 -5.137 -3.926 1.00 0.00 N ATOM 0 H ARG A 59 8.989 -2.425 -5.967 1.00 0.00 H new ATOM 0 HA ARG A 59 9.565 0.220 -6.758 1.00 0.00 H new ATOM 0 HB2 ARG A 59 11.249 -2.316 -6.726 1.00 0.00 H new ATOM 0 HB3 ARG A 59 11.899 -0.705 -6.958 1.00 0.00 H new ATOM 0 HG2 ARG A 59 11.078 -0.025 -4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 59 10.346 -1.601 -4.505 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.323 -1.143 -4.942 1.00 0.00 H new ATOM 0 HD3 ARG A 59 12.573 -1.320 -3.368 1.00 0.00 H new ATOM 0 HE ARG A 59 12.033 -3.530 -5.243 1.00 0.00 H new ATOM 0 HH11 ARG A 59 14.097 -2.251 -2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 59 14.721 -3.842 -2.222 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.841 -5.574 -4.648 1.00 0.00 H new ATOM 0 HH22 ARG A 59 14.014 -5.711 -3.334 1.00 0.00 H new ATOM 957 N ASP A 60 9.448 -2.015 -9.121 1.00 0.00 N ATOM 958 CA ASP A 60 9.397 -2.206 -10.565 1.00 0.00 C ATOM 959 C ASP A 60 8.160 -1.532 -11.158 1.00 0.00 C ATOM 960 O ASP A 60 8.185 -1.056 -12.289 1.00 0.00 O ATOM 961 CB ASP A 60 9.410 -3.698 -10.905 1.00 0.00 C ATOM 962 CG ASP A 60 9.414 -3.962 -12.395 1.00 0.00 C ATOM 963 OD1 ASP A 60 10.302 -3.430 -13.098 1.00 0.00 O ATOM 964 OD2 ASP A 60 8.540 -4.720 -12.867 1.00 0.00 O ATOM 0 H ASP A 60 9.187 -2.839 -8.579 1.00 0.00 H new ATOM 0 HA ASP A 60 10.280 -1.741 -11.004 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.290 -4.160 -10.457 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.537 -4.175 -10.459 1.00 0.00 H new ATOM 969 N PHE A 61 7.081 -1.482 -10.387 1.00 0.00 N ATOM 970 CA PHE A 61 5.859 -0.814 -10.821 1.00 0.00 C ATOM 971 C PHE A 61 6.102 0.681 -11.001 1.00 0.00 C ATOM 972 O PHE A 61 5.695 1.265 -12.005 1.00 0.00 O ATOM 973 CB PHE A 61 4.729 -1.059 -9.813 1.00 0.00 C ATOM 974 CG PHE A 61 3.452 -0.339 -10.141 1.00 0.00 C ATOM 975 CD1 PHE A 61 2.741 -0.649 -11.290 1.00 0.00 C ATOM 976 CD2 PHE A 61 2.965 0.649 -9.301 1.00 0.00 C ATOM 977 CE1 PHE A 61 1.567 0.013 -11.591 1.00 0.00 C ATOM 978 CE2 PHE A 61 1.793 1.312 -9.597 1.00 0.00 C ATOM 979 CZ PHE A 61 1.093 0.995 -10.743 1.00 0.00 C ATOM 0 H PHE A 61 7.027 -1.896 -9.457 1.00 0.00 H new ATOM 0 HA PHE A 61 5.560 -1.231 -11.783 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.528 -2.129 -9.761 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.065 -0.749 -8.823 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.109 -1.416 -11.956 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.510 0.903 -8.404 1.00 0.00 H new ATOM 0 HE1 PHE A 61 1.020 -0.237 -12.488 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.423 2.079 -8.932 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.175 1.514 -10.977 1.00 0.00 H new ATOM 989 N SER A 62 6.797 1.288 -10.042 1.00 0.00 N ATOM 990 CA SER A 62 7.101 2.714 -10.098 1.00 0.00 C ATOM 991 C SER A 62 8.079 3.027 -11.232 1.00 0.00 C ATOM 992 O SER A 62 8.235 4.182 -11.631 1.00 0.00 O ATOM 993 CB SER A 62 7.668 3.179 -8.753 1.00 0.00 C ATOM 994 OG SER A 62 8.614 2.251 -8.251 1.00 0.00 O ATOM 0 H SER A 62 7.160 0.813 -9.216 1.00 0.00 H new ATOM 0 HA SER A 62 6.177 3.255 -10.300 1.00 0.00 H new ATOM 0 HB2 SER A 62 8.138 4.155 -8.871 1.00 0.00 H new ATOM 0 HB3 SER A 62 6.857 3.301 -8.035 1.00 0.00 H new ATOM 0 HG SER A 62 9.002 1.744 -8.995 1.00 0.00 H new ATOM 1000 N ASP A 63 8.710 1.985 -11.758 1.00 0.00 N ATOM 1001 CA ASP A 63 9.675 2.125 -12.844 1.00 0.00 C ATOM 1002 C ASP A 63 8.982 2.559 -14.137 1.00 0.00 C ATOM 1003 O ASP A 63 9.564 3.264 -14.958 1.00 0.00 O ATOM 1004 CB ASP A 63 10.409 0.795 -13.048 1.00 0.00 C ATOM 1005 CG ASP A 63 11.402 0.821 -14.192 1.00 0.00 C ATOM 1006 OD1 ASP A 63 12.550 1.262 -13.977 1.00 0.00 O ATOM 1007 OD2 ASP A 63 11.046 0.368 -15.300 1.00 0.00 O ATOM 0 H ASP A 63 8.569 1.024 -11.447 1.00 0.00 H new ATOM 0 HA ASP A 63 10.397 2.897 -12.578 1.00 0.00 H new ATOM 0 HB2 ASP A 63 10.933 0.534 -12.129 1.00 0.00 H new ATOM 0 HB3 ASP A 63 9.676 0.009 -13.231 1.00 0.00 H new ATOM 1012 N ARG A 64 7.726 2.156 -14.300 1.00 0.00 N ATOM 1013 CA ARG A 64 6.968 2.485 -15.505 1.00 0.00 C ATOM 1014 C ARG A 64 5.913 3.553 -15.224 1.00 0.00 C ATOM 1015 O ARG A 64 4.955 3.705 -15.984 1.00 0.00 O ATOM 1016 CB ARG A 64 6.299 1.233 -16.076 1.00 0.00 C ATOM 1017 CG ARG A 64 7.283 0.211 -16.626 1.00 0.00 C ATOM 1018 CD ARG A 64 6.566 -0.993 -17.218 1.00 0.00 C ATOM 1019 NE ARG A 64 5.712 -0.632 -18.350 1.00 0.00 N ATOM 1020 CZ ARG A 64 4.960 -1.502 -19.023 1.00 0.00 C ATOM 1021 NH1 ARG A 64 4.943 -2.786 -18.683 1.00 0.00 N ATOM 1022 NH2 ARG A 64 4.228 -1.081 -20.041 1.00 0.00 N ATOM 0 H ARG A 64 7.211 1.602 -13.615 1.00 0.00 H new ATOM 0 HA ARG A 64 7.671 2.882 -16.238 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.700 0.764 -15.296 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.613 1.528 -16.870 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.904 0.678 -17.391 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.951 -0.118 -15.830 1.00 0.00 H new ATOM 0 HD2 ARG A 64 7.303 -1.728 -17.542 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.960 -1.468 -16.446 1.00 0.00 H new ATOM 0 HE ARG A 64 5.691 0.345 -18.642 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.509 -3.114 -17.900 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.364 -3.444 -19.205 1.00 0.00 H new ATOM 0 HH21 ARG A 64 4.242 -0.096 -20.306 1.00 0.00 H new ATOM 0 HH22 ARG A 64 3.650 -1.741 -20.561 1.00 0.00 H new ATOM 1036 N LEU A 65 6.090 4.295 -14.144 1.00 0.00 N ATOM 1037 CA LEU A 65 5.163 5.363 -13.801 1.00 0.00 C ATOM 1038 C LEU A 65 5.739 6.714 -14.205 1.00 0.00 C ATOM 1039 O LEU A 65 6.291 7.413 -13.331 1.00 0.00 O ATOM 1040 CB LEU A 65 4.852 5.351 -12.301 1.00 0.00 C ATOM 1041 CG LEU A 65 4.154 4.091 -11.789 1.00 0.00 C ATOM 1042 CD1 LEU A 65 3.898 4.199 -10.293 1.00 0.00 C ATOM 1043 CD2 LEU A 65 2.849 3.856 -12.540 1.00 0.00 C ATOM 1044 OXT LEU A 65 5.657 7.064 -15.401 1.00 0.00 O ATOM 0 H LEU A 65 6.864 4.179 -13.490 1.00 0.00 H new ATOM 0 HA LEU A 65 4.235 5.197 -14.348 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.785 5.478 -11.752 1.00 0.00 H new ATOM 0 HB3 LEU A 65 4.226 6.213 -12.069 1.00 0.00 H new ATOM 0 HG LEU A 65 4.808 3.238 -11.968 1.00 0.00 H new ATOM 0 HD11 LEU A 65 3.401 3.295 -9.943 1.00 0.00 H new ATOM 0 HD12 LEU A 65 4.847 4.317 -9.769 1.00 0.00 H new ATOM 0 HD13 LEU A 65 3.263 5.062 -10.094 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.368 2.955 -12.160 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.187 4.709 -12.394 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.058 3.736 -13.603 1.00 0.00 H new