USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 303 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: B 931 TYR OH : rot 165:sc= 0.157 USER MOD Set 1.2: B 933 THR OG1 : rot -59:sc= 0.761 USER MOD Single : A 485 MET CE :methyl -141:sc= -0.33 (180deg=-1.4!) USER MOD Single : A 490 ASN : amide:sc= -0.146 X(o=-0.15,f=-0.61) USER MOD Single : A 498 HIS : no HD1:sc= -3.32 K(o=-3.3,f=-4.9!) USER MOD Single : A 499 ASN : amide:sc= -1.8 K(o=-1.8,f=-2.5!) USER MOD Single : A 500 THR OG1 : rot -32:sc= -1.64! USER MOD Single : A 501 LYS NZ :NH3+ 156:sc= -0.547 (180deg=-1.51!) USER MOD Single : A 502 THR OG1 : rot 180:sc= 0 USER MOD Single : A 503 THR OG1 : rot 177:sc= 0.105 USER MOD Single : A 504 THR OG1 : rot 180:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 479 -8.579 6.286 -0.363 1.00 15.00 N ATOM 22 CA LEU A 479 -7.783 6.007 0.824 1.00 15.00 C ATOM 23 C LEU A 479 -7.460 7.289 1.608 1.00 15.00 C ATOM 24 O LEU A 479 -7.341 8.372 1.028 1.00 15.00 O ATOM 25 CB LEU A 479 -6.489 5.305 0.405 1.00 15.00 C ATOM 26 CG LEU A 479 -6.341 3.852 0.862 1.00 15.00 C ATOM 27 CD1 LEU A 479 -7.458 2.991 0.301 1.00 15.00 C ATOM 28 CD2 LEU A 479 -4.994 3.295 0.432 1.00 15.00 C ATOM 0 HA LEU A 479 -8.363 5.361 1.483 1.00 15.00 H new ATOM 0 HB2 LEU A 479 -6.419 5.333 -0.682 1.00 15.00 H new ATOM 0 HB3 LEU A 479 -5.646 5.876 0.794 1.00 15.00 H new ATOM 0 HG LEU A 479 -6.402 3.834 1.950 1.00 15.00 H new ATOM 0 HD11 LEU A 479 -7.330 1.963 0.640 1.00 15.00 H new ATOM 0 HD12 LEU A 479 -8.419 3.371 0.648 1.00 15.00 H new ATOM 0 HD13 LEU A 479 -7.428 3.020 -0.788 1.00 15.00 H new ATOM 0 HD21 LEU A 479 -4.905 2.261 0.765 1.00 15.00 H new ATOM 0 HD22 LEU A 479 -4.914 3.335 -0.654 1.00 15.00 H new ATOM 0 HD23 LEU A 479 -4.196 3.889 0.877 1.00 15.00 H new ATOM 40 N PRO A 480 -7.353 7.165 2.949 1.00 15.00 N ATOM 41 CA PRO A 480 -6.897 8.244 3.857 1.00 15.00 C ATOM 42 C PRO A 480 -5.662 9.006 3.339 1.00 15.00 C ATOM 43 O PRO A 480 -4.896 8.485 2.539 1.00 15.00 O ATOM 44 CB PRO A 480 -6.543 7.452 5.115 1.00 15.00 C ATOM 45 CG PRO A 480 -7.541 6.353 5.137 1.00 15.00 C ATOM 46 CD PRO A 480 -7.709 5.943 3.702 1.00 15.00 C ATOM 0 HA PRO A 480 -7.649 9.023 3.987 1.00 15.00 H new ATOM 0 HB2 PRO A 480 -5.525 7.066 5.071 1.00 15.00 H new ATOM 0 HB3 PRO A 480 -6.611 8.071 6.009 1.00 15.00 H new ATOM 0 HG2 PRO A 480 -7.194 5.519 5.747 1.00 15.00 H new ATOM 0 HG3 PRO A 480 -8.486 6.688 5.564 1.00 15.00 H new ATOM 0 HD2 PRO A 480 -7.057 5.109 3.444 1.00 15.00 H new ATOM 0 HD3 PRO A 480 -8.731 5.626 3.492 1.00 15.00 H new ATOM 54 N PRO A 481 -5.427 10.229 3.860 1.00 15.00 N ATOM 55 CA PRO A 481 -4.395 11.156 3.344 1.00 15.00 C ATOM 56 C PRO A 481 -2.961 10.608 3.336 1.00 15.00 C ATOM 57 O PRO A 481 -2.099 11.158 2.654 1.00 15.00 O ATOM 58 CB PRO A 481 -4.485 12.361 4.288 1.00 15.00 C ATOM 59 CG PRO A 481 -5.196 11.857 5.494 1.00 15.00 C ATOM 60 CD PRO A 481 -6.153 10.817 4.994 1.00 15.00 C ATOM 0 HA PRO A 481 -4.590 11.372 2.294 1.00 15.00 H new ATOM 0 HB2 PRO A 481 -3.494 12.737 4.543 1.00 15.00 H new ATOM 0 HB3 PRO A 481 -5.029 13.184 3.825 1.00 15.00 H new ATOM 0 HG2 PRO A 481 -4.495 11.432 6.213 1.00 15.00 H new ATOM 0 HG3 PRO A 481 -5.724 12.663 6.003 1.00 15.00 H new ATOM 0 HD2 PRO A 481 -6.380 10.074 5.759 1.00 15.00 H new ATOM 0 HD3 PRO A 481 -7.102 11.255 4.684 1.00 15.00 H new ATOM 68 N GLY A 482 -2.686 9.574 4.122 1.00 15.00 N ATOM 69 CA GLY A 482 -1.365 8.965 4.084 1.00 15.00 C ATOM 70 C GLY A 482 -1.440 7.508 3.724 1.00 15.00 C ATOM 71 O GLY A 482 -0.438 6.791 3.769 1.00 15.00 O ATOM 0 H GLY A 482 -3.342 9.149 4.777 1.00 15.00 H new ATOM 0 HA2 GLY A 482 -0.743 9.489 3.358 1.00 15.00 H new ATOM 0 HA3 GLY A 482 -0.884 9.076 5.056 1.00 15.00 H new ATOM 75 N TRP A 483 -2.639 7.068 3.393 1.00 15.00 N ATOM 76 CA TRP A 483 -2.846 5.739 2.873 1.00 15.00 C ATOM 77 C TRP A 483 -2.874 5.832 1.366 1.00 15.00 C ATOM 78 O TRP A 483 -3.783 6.409 0.777 1.00 15.00 O ATOM 79 CB TRP A 483 -4.139 5.124 3.402 1.00 15.00 C ATOM 80 CG TRP A 483 -4.039 4.632 4.810 1.00 15.00 C ATOM 81 CD1 TRP A 483 -4.039 5.384 5.947 1.00 15.00 C ATOM 82 CD2 TRP A 483 -3.927 3.269 5.228 1.00 15.00 C ATOM 83 NE1 TRP A 483 -3.952 4.576 7.048 1.00 15.00 N ATOM 84 CE2 TRP A 483 -3.876 3.270 6.635 1.00 15.00 C ATOM 85 CE3 TRP A 483 -3.870 2.045 4.550 1.00 15.00 C ATOM 86 CZ2 TRP A 483 -3.770 2.096 7.375 1.00 15.00 C ATOM 87 CZ3 TRP A 483 -3.763 0.883 5.285 1.00 15.00 C ATOM 88 CH2 TRP A 483 -3.717 0.915 6.686 1.00 15.00 C ATOM 0 H TRP A 483 -3.491 7.623 3.478 1.00 15.00 H new ATOM 0 HA TRP A 483 -2.035 5.088 3.199 1.00 15.00 H new ATOM 0 HB2 TRP A 483 -4.935 5.866 3.342 1.00 15.00 H new ATOM 0 HB3 TRP A 483 -4.427 4.294 2.756 1.00 15.00 H new ATOM 0 HD1 TRP A 483 -4.099 6.462 5.975 1.00 15.00 H new ATOM 0 HE1 TRP A 483 -3.945 4.893 8.017 1.00 15.00 H new ATOM 0 HE3 TRP A 483 -3.909 2.012 3.471 1.00 15.00 H new ATOM 0 HZ2 TRP A 483 -3.731 2.116 8.454 1.00 15.00 H new ATOM 0 HZ3 TRP A 483 -3.714 -0.067 4.773 1.00 15.00 H new ATOM 0 HH2 TRP A 483 -3.638 -0.013 7.233 1.00 15.00 H new ATOM 99 N GLU A 484 -1.859 5.294 0.754 1.00 15.00 N ATOM 100 CA GLU A 484 -1.640 5.476 -0.655 1.00 15.00 C ATOM 101 C GLU A 484 -1.626 4.136 -1.369 1.00 15.00 C ATOM 102 O GLU A 484 -0.838 3.267 -1.050 1.00 15.00 O ATOM 103 CB GLU A 484 -0.343 6.256 -0.832 1.00 15.00 C ATOM 104 CG GLU A 484 -0.537 7.744 -0.569 1.00 15.00 C ATOM 105 CD GLU A 484 0.748 8.506 -0.323 1.00 15.00 C ATOM 106 OE1 GLU A 484 1.720 8.315 -1.087 1.00 15.00 O ATOM 107 OE2 GLU A 484 0.803 9.280 0.656 1.00 15.00 O1- ATOM 0 H GLU A 484 -1.158 4.716 1.217 1.00 15.00 H new ATOM 0 HA GLU A 484 -2.452 6.046 -1.107 1.00 15.00 H new ATOM 0 HB2 GLU A 484 0.413 5.862 -0.153 1.00 15.00 H new ATOM 0 HB3 GLU A 484 0.032 6.112 -1.845 1.00 15.00 H new ATOM 0 HG2 GLU A 484 -1.051 8.188 -1.422 1.00 15.00 H new ATOM 0 HG3 GLU A 484 -1.189 7.866 0.296 1.00 15.00 H new ATOM 114 N MET A 485 -2.518 3.980 -2.328 1.00 15.00 N ATOM 115 CA MET A 485 -2.763 2.684 -2.954 1.00 15.00 C ATOM 116 C MET A 485 -2.095 2.603 -4.324 1.00 15.00 C ATOM 117 O MET A 485 -2.286 3.479 -5.167 1.00 15.00 O ATOM 118 CB MET A 485 -4.282 2.478 -3.065 1.00 15.00 C ATOM 119 CG MET A 485 -4.713 1.108 -3.568 1.00 15.00 C ATOM 120 SD MET A 485 -4.627 0.948 -5.363 1.00 15.00 S ATOM 121 CE MET A 485 -5.774 2.235 -5.866 1.00 15.00 C ATOM 0 H MET A 485 -3.092 4.738 -2.697 1.00 15.00 H new ATOM 0 HA MET A 485 -2.330 1.892 -2.343 1.00 15.00 H new ATOM 0 HB2 MET A 485 -4.728 2.645 -2.085 1.00 15.00 H new ATOM 0 HB3 MET A 485 -4.688 3.237 -3.733 1.00 15.00 H new ATOM 0 HG2 MET A 485 -4.082 0.346 -3.111 1.00 15.00 H new ATOM 0 HG3 MET A 485 -5.734 0.913 -3.241 1.00 15.00 H new ATOM 0 HE1 MET A 485 -6.357 1.889 -6.719 1.00 15.00 H new ATOM 0 HE2 MET A 485 -6.444 2.469 -5.039 1.00 15.00 H new ATOM 0 HE3 MET A 485 -5.217 3.130 -6.146 1.00 15.00 H new ATOM 131 N ARG A 486 -1.307 1.552 -4.542 1.00 15.00 N ATOM 132 CA ARG A 486 -0.643 1.345 -5.826 1.00 15.00 C ATOM 133 C ARG A 486 -0.538 -0.143 -6.133 1.00 15.00 C ATOM 134 O ARG A 486 -0.444 -0.971 -5.225 1.00 15.00 O ATOM 135 CB ARG A 486 0.756 1.963 -5.848 1.00 15.00 C ATOM 136 CG ARG A 486 1.812 1.097 -5.190 1.00 15.00 C ATOM 137 CD ARG A 486 3.210 1.480 -5.637 1.00 15.00 C ATOM 138 NE ARG A 486 3.457 1.183 -7.050 1.00 15.00 N ATOM 139 CZ ARG A 486 3.453 2.100 -8.021 1.00 15.00 C ATOM 140 NH1 ARG A 486 3.104 3.354 -7.759 1.00 15.00 N1+ ATOM 141 NH2 ARG A 486 3.786 1.758 -9.256 1.00 15.00 N ATOM 0 H ARG A 486 -1.113 0.832 -3.846 1.00 15.00 H new ATOM 0 HA ARG A 486 -1.249 1.839 -6.586 1.00 15.00 H new ATOM 0 HB2 ARG A 486 1.045 2.151 -6.882 1.00 15.00 H new ATOM 0 HB3 ARG A 486 0.725 2.929 -5.345 1.00 15.00 H new ATOM 0 HG2 ARG A 486 1.737 1.192 -4.107 1.00 15.00 H new ATOM 0 HG3 ARG A 486 1.627 0.050 -5.432 1.00 15.00 H new ATOM 0 HD2 ARG A 486 3.363 2.545 -5.462 1.00 15.00 H new ATOM 0 HD3 ARG A 486 3.940 0.949 -5.026 1.00 15.00 H new ATOM 0 HE ARG A 486 3.644 0.214 -7.309 1.00 15.00 H new ATOM 0 HH11 ARG A 486 2.837 3.622 -6.812 1.00 15.00 H new ATOM 0 HH12 ARG A 486 3.103 4.050 -8.505 1.00 15.00 H new ATOM 0 HH21 ARG A 486 4.046 0.794 -9.466 1.00 15.00 H new ATOM 0 HH22 ARG A 486 3.783 2.458 -9.998 1.00 15.00 H new ATOM 155 N ILE A 487 -0.544 -0.474 -7.410 1.00 15.00 N ATOM 156 CA ILE A 487 -0.458 -1.860 -7.829 1.00 15.00 C ATOM 157 C ILE A 487 0.882 -2.152 -8.489 1.00 15.00 C ATOM 158 O ILE A 487 1.414 -1.338 -9.246 1.00 15.00 O ATOM 159 CB ILE A 487 -1.635 -2.246 -8.762 1.00 15.00 C ATOM 160 CG1 ILE A 487 -1.473 -3.673 -9.299 1.00 15.00 C ATOM 161 CG2 ILE A 487 -1.768 -1.256 -9.907 1.00 15.00 C ATOM 162 CD1 ILE A 487 -2.631 -4.141 -10.155 1.00 15.00 C ATOM 0 H ILE A 487 -0.607 0.198 -8.175 1.00 15.00 H new ATOM 0 HA ILE A 487 -0.533 -2.477 -6.934 1.00 15.00 H new ATOM 0 HB ILE A 487 -2.550 -2.210 -8.171 1.00 15.00 H new ATOM 0 HG12 ILE A 487 -0.555 -3.728 -9.885 1.00 15.00 H new ATOM 0 HG13 ILE A 487 -1.356 -4.356 -8.458 1.00 15.00 H new ATOM 0 HG21 ILE A 487 -2.600 -1.549 -10.547 1.00 15.00 H new ATOM 0 HG22 ILE A 487 -1.952 -0.259 -9.506 1.00 15.00 H new ATOM 0 HG23 ILE A 487 -0.847 -1.249 -10.490 1.00 15.00 H new ATOM 0 HD11 ILE A 487 -2.443 -5.159 -10.497 1.00 15.00 H new ATOM 0 HD12 ILE A 487 -3.549 -4.120 -9.568 1.00 15.00 H new ATOM 0 HD13 ILE A 487 -2.736 -3.482 -11.017 1.00 15.00 H new ATOM 174 N ALA A 488 1.431 -3.314 -8.162 1.00 15.00 N ATOM 175 CA ALA A 488 2.683 -3.771 -8.734 1.00 15.00 C ATOM 176 C ALA A 488 2.401 -4.564 -10.000 1.00 15.00 C ATOM 177 O ALA A 488 1.345 -5.190 -10.110 1.00 15.00 O ATOM 178 CB ALA A 488 3.441 -4.639 -7.735 1.00 15.00 C ATOM 0 H ALA A 488 1.018 -3.964 -7.493 1.00 15.00 H new ATOM 0 HA ALA A 488 3.299 -2.905 -8.976 1.00 15.00 H new ATOM 0 HB1 ALA A 488 4.378 -4.973 -8.181 1.00 15.00 H new ATOM 0 HB2 ALA A 488 3.653 -4.059 -6.837 1.00 15.00 H new ATOM 0 HB3 ALA A 488 2.835 -5.506 -7.473 1.00 15.00 H new ATOM 184 N PRO A 489 3.331 -4.549 -10.973 1.00 15.00 N ATOM 185 CA PRO A 489 3.191 -5.293 -12.242 1.00 15.00 C ATOM 186 C PRO A 489 2.976 -6.798 -12.041 1.00 15.00 C ATOM 187 O PRO A 489 2.735 -7.536 -12.997 1.00 15.00 O ATOM 188 CB PRO A 489 4.522 -5.035 -12.956 1.00 15.00 C ATOM 189 CG PRO A 489 5.030 -3.767 -12.363 1.00 15.00 C ATOM 190 CD PRO A 489 4.593 -3.789 -10.927 1.00 15.00 C ATOM 0 HA PRO A 489 2.314 -4.963 -12.800 1.00 15.00 H new ATOM 0 HB2 PRO A 489 5.222 -5.855 -12.797 1.00 15.00 H new ATOM 0 HB3 PRO A 489 4.382 -4.940 -14.033 1.00 15.00 H new ATOM 0 HG2 PRO A 489 6.115 -3.705 -12.441 1.00 15.00 H new ATOM 0 HG3 PRO A 489 4.623 -2.900 -12.883 1.00 15.00 H new ATOM 0 HD2 PRO A 489 5.332 -4.273 -10.288 1.00 15.00 H new ATOM 0 HD3 PRO A 489 4.443 -2.783 -10.536 1.00 15.00 H new ATOM 198 N ASN A 490 3.092 -7.247 -10.798 1.00 15.00 N ATOM 199 CA ASN A 490 2.800 -8.632 -10.438 1.00 15.00 C ATOM 200 C ASN A 490 1.287 -8.863 -10.394 1.00 15.00 C ATOM 201 O ASN A 490 0.814 -9.999 -10.341 1.00 15.00 O ATOM 202 CB ASN A 490 3.441 -8.956 -9.080 1.00 15.00 C ATOM 203 CG ASN A 490 3.119 -10.351 -8.572 1.00 15.00 C ATOM 204 OD1 ASN A 490 2.144 -10.552 -7.847 1.00 15.00 O ATOM 205 ND2 ASN A 490 3.941 -11.319 -8.941 1.00 15.00 N ATOM 0 H ASN A 490 3.389 -6.667 -10.014 1.00 15.00 H new ATOM 0 HA ASN A 490 3.220 -9.297 -11.193 1.00 15.00 H new ATOM 0 HB2 ASN A 490 4.523 -8.850 -9.164 1.00 15.00 H new ATOM 0 HB3 ASN A 490 3.105 -8.224 -8.345 1.00 15.00 H new ATOM 0 HD21 ASN A 490 3.778 -12.275 -8.624 1.00 15.00 H new ATOM 0 HD22 ASN A 490 4.738 -11.110 -9.543 1.00 15.00 H new ATOM 212 N GLY A 491 0.533 -7.770 -10.425 1.00 15.00 N ATOM 213 CA GLY A 491 -0.910 -7.856 -10.349 1.00 15.00 C ATOM 214 C GLY A 491 -1.402 -7.759 -8.921 1.00 15.00 C ATOM 215 O GLY A 491 -2.368 -8.415 -8.545 1.00 15.00 O ATOM 0 H GLY A 491 0.900 -6.821 -10.502 1.00 15.00 H new ATOM 0 HA2 GLY A 491 -1.354 -7.056 -10.942 1.00 15.00 H new ATOM 0 HA3 GLY A 491 -1.242 -8.798 -10.785 1.00 15.00 H new ATOM 219 N ARG A 492 -0.731 -6.939 -8.121 1.00 15.00 N ATOM 220 CA ARG A 492 -1.061 -6.821 -6.708 1.00 15.00 C ATOM 221 C ARG A 492 -1.158 -5.359 -6.267 1.00 15.00 C ATOM 222 O ARG A 492 -0.172 -4.624 -6.320 1.00 15.00 O ATOM 223 CB ARG A 492 -0.026 -7.561 -5.851 1.00 15.00 C ATOM 224 CG ARG A 492 1.420 -7.175 -6.129 1.00 15.00 C ATOM 225 CD ARG A 492 2.379 -8.086 -5.382 1.00 15.00 C ATOM 226 NE ARG A 492 3.764 -7.612 -5.428 1.00 15.00 N ATOM 227 CZ ARG A 492 4.805 -8.341 -5.018 1.00 15.00 C ATOM 228 NH1 ARG A 492 4.616 -9.586 -4.598 1.00 15.00 N1+ ATOM 229 NH2 ARG A 492 6.028 -7.827 -5.040 1.00 15.00 N ATOM 0 H ARG A 492 0.042 -6.348 -8.426 1.00 15.00 H new ATOM 0 HA ARG A 492 -2.040 -7.279 -6.564 1.00 15.00 H new ATOM 0 HB2 ARG A 492 -0.243 -7.372 -4.800 1.00 15.00 H new ATOM 0 HB3 ARG A 492 -0.140 -8.633 -6.013 1.00 15.00 H new ATOM 0 HG2 ARG A 492 1.617 -7.233 -7.200 1.00 15.00 H new ATOM 0 HG3 ARG A 492 1.588 -6.140 -5.830 1.00 15.00 H new ATOM 0 HD2 ARG A 492 2.062 -8.166 -4.342 1.00 15.00 H new ATOM 0 HD3 ARG A 492 2.328 -9.088 -5.809 1.00 15.00 H new ATOM 0 HE ARG A 492 3.943 -6.676 -5.792 1.00 15.00 H new ATOM 0 HH11 ARG A 492 3.677 -9.984 -4.589 1.00 15.00 H new ATOM 0 HH12 ARG A 492 5.410 -10.145 -4.284 1.00 15.00 H new ATOM 0 HH21 ARG A 492 6.174 -6.873 -5.371 1.00 15.00 H new ATOM 0 HH22 ARG A 492 6.822 -8.386 -4.726 1.00 15.00 H new ATOM 243 N PRO A 493 -2.356 -4.915 -5.843 1.00 15.00 N ATOM 244 CA PRO A 493 -2.552 -3.598 -5.249 1.00 15.00 C ATOM 245 C PRO A 493 -2.365 -3.620 -3.738 1.00 15.00 C ATOM 246 O PRO A 493 -3.114 -4.274 -3.012 1.00 15.00 O ATOM 247 CB PRO A 493 -4.009 -3.252 -5.599 1.00 15.00 C ATOM 248 CG PRO A 493 -4.607 -4.490 -6.204 1.00 15.00 C ATOM 249 CD PRO A 493 -3.634 -5.615 -5.977 1.00 15.00 C ATOM 0 HA PRO A 493 -1.829 -2.873 -5.623 1.00 15.00 H new ATOM 0 HB2 PRO A 493 -4.561 -2.950 -4.709 1.00 15.00 H new ATOM 0 HB3 PRO A 493 -4.052 -2.418 -6.299 1.00 15.00 H new ATOM 0 HG2 PRO A 493 -5.569 -4.716 -5.744 1.00 15.00 H new ATOM 0 HG3 PRO A 493 -4.788 -4.348 -7.269 1.00 15.00 H new ATOM 0 HD2 PRO A 493 -3.878 -6.187 -5.082 1.00 15.00 H new ATOM 0 HD3 PRO A 493 -3.625 -6.317 -6.811 1.00 15.00 H new ATOM 257 N PHE A 494 -1.342 -2.918 -3.276 1.00 15.00 N ATOM 258 CA PHE A 494 -1.025 -2.873 -1.861 1.00 15.00 C ATOM 259 C PHE A 494 -1.209 -1.460 -1.322 1.00 15.00 C ATOM 260 O PHE A 494 -0.884 -0.478 -1.993 1.00 15.00 O ATOM 261 CB PHE A 494 0.404 -3.386 -1.595 1.00 15.00 C ATOM 262 CG PHE A 494 1.502 -2.729 -2.403 1.00 15.00 C ATOM 263 CD1 PHE A 494 2.122 -1.572 -1.950 1.00 15.00 C ATOM 264 CD2 PHE A 494 1.942 -3.290 -3.593 1.00 15.00 C ATOM 265 CE1 PHE A 494 3.150 -0.984 -2.673 1.00 15.00 C ATOM 266 CE2 PHE A 494 2.968 -2.711 -4.310 1.00 15.00 C ATOM 267 CZ PHE A 494 3.571 -1.558 -3.853 1.00 15.00 C ATOM 0 H PHE A 494 -0.716 -2.370 -3.865 1.00 15.00 H new ATOM 0 HA PHE A 494 -1.714 -3.534 -1.335 1.00 15.00 H new ATOM 0 HB2 PHE A 494 0.627 -3.250 -0.537 1.00 15.00 H new ATOM 0 HB3 PHE A 494 0.427 -4.458 -1.791 1.00 15.00 H new ATOM 0 HD1 PHE A 494 1.800 -1.124 -1.022 1.00 15.00 H new ATOM 0 HD2 PHE A 494 1.475 -4.191 -3.962 1.00 15.00 H new ATOM 0 HE1 PHE A 494 3.618 -0.080 -2.312 1.00 15.00 H new ATOM 0 HE2 PHE A 494 3.301 -3.162 -5.233 1.00 15.00 H new ATOM 0 HZ PHE A 494 4.372 -1.106 -4.419 1.00 15.00 H new ATOM 277 N PHE A 495 -1.740 -1.367 -0.113 1.00 15.00 N ATOM 278 CA PHE A 495 -1.972 -0.081 0.519 1.00 15.00 C ATOM 279 C PHE A 495 -0.745 0.328 1.323 1.00 15.00 C ATOM 280 O PHE A 495 -0.316 -0.388 2.228 1.00 15.00 O ATOM 281 CB PHE A 495 -3.201 -0.141 1.430 1.00 15.00 C ATOM 282 CG PHE A 495 -4.377 -0.851 0.813 1.00 15.00 C ATOM 283 CD1 PHE A 495 -5.161 -0.228 -0.145 1.00 15.00 C ATOM 284 CD2 PHE A 495 -4.697 -2.143 1.196 1.00 15.00 C ATOM 285 CE1 PHE A 495 -6.240 -0.882 -0.709 1.00 15.00 C ATOM 286 CE2 PHE A 495 -5.773 -2.800 0.635 1.00 15.00 C ATOM 287 CZ PHE A 495 -6.547 -2.169 -0.318 1.00 15.00 C ATOM 0 H PHE A 495 -2.019 -2.170 0.450 1.00 15.00 H new ATOM 0 HA PHE A 495 -2.156 0.661 -0.258 1.00 15.00 H new ATOM 0 HB2 PHE A 495 -2.930 -0.644 2.358 1.00 15.00 H new ATOM 0 HB3 PHE A 495 -3.498 0.874 1.693 1.00 15.00 H new ATOM 0 HD1 PHE A 495 -4.926 0.780 -0.454 1.00 15.00 H new ATOM 0 HD2 PHE A 495 -4.097 -2.642 1.943 1.00 15.00 H new ATOM 0 HE1 PHE A 495 -6.843 -0.386 -1.455 1.00 15.00 H new ATOM 0 HE2 PHE A 495 -6.010 -3.808 0.942 1.00 15.00 H new ATOM 0 HZ PHE A 495 -7.391 -2.681 -0.756 1.00 15.00 H new ATOM 297 N ILE A 496 -0.176 1.465 0.966 1.00 15.00 N ATOM 298 CA ILE A 496 0.989 1.998 1.648 1.00 15.00 C ATOM 299 C ILE A 496 0.578 3.071 2.628 1.00 15.00 C ATOM 300 O ILE A 496 0.233 4.174 2.216 1.00 15.00 O ATOM 301 CB ILE A 496 2.004 2.648 0.669 1.00 15.00 C ATOM 302 CG1 ILE A 496 2.428 1.677 -0.432 1.00 15.00 C ATOM 303 CG2 ILE A 496 3.231 3.135 1.429 1.00 15.00 C ATOM 304 CD1 ILE A 496 1.544 1.714 -1.660 1.00 15.00 C ATOM 0 H ILE A 496 -0.508 2.045 0.195 1.00 15.00 H new ATOM 0 HA ILE A 496 1.457 1.151 2.150 1.00 15.00 H new ATOM 0 HB ILE A 496 1.508 3.496 0.197 1.00 15.00 H new ATOM 0 HG12 ILE A 496 3.452 1.904 -0.727 1.00 15.00 H new ATOM 0 HG13 ILE A 496 2.429 0.664 -0.028 1.00 15.00 H new ATOM 0 HG21 ILE A 496 3.935 3.589 0.731 1.00 15.00 H new ATOM 0 HG22 ILE A 496 2.929 3.874 2.172 1.00 15.00 H new ATOM 0 HG23 ILE A 496 3.708 2.292 1.929 1.00 15.00 H new ATOM 0 HD11 ILE A 496 1.911 0.997 -2.394 1.00 15.00 H new ATOM 0 HD12 ILE A 496 0.522 1.457 -1.381 1.00 15.00 H new ATOM 0 HD13 ILE A 496 1.561 2.715 -2.091 1.00 15.00 H new ATOM 316 N ASP A 497 0.602 2.785 3.913 1.00 15.00 N ATOM 317 CA ASP A 497 0.443 3.862 4.861 1.00 15.00 C ATOM 318 C ASP A 497 1.816 4.406 5.182 1.00 15.00 C ATOM 319 O ASP A 497 2.713 3.696 5.654 1.00 15.00 O ATOM 320 CB ASP A 497 -0.329 3.470 6.122 1.00 15.00 C ATOM 321 CG ASP A 497 0.498 2.758 7.169 1.00 15.00 C ATOM 322 OD1 ASP A 497 1.156 3.451 7.979 1.00 15.00 O1- ATOM 323 OD2 ASP A 497 0.470 1.514 7.206 1.00 15.00 O ATOM 0 H ASP A 497 0.725 1.854 4.312 1.00 15.00 H new ATOM 0 HA ASP A 497 -0.175 4.635 4.404 1.00 15.00 H new ATOM 0 HB2 ASP A 497 -0.756 4.369 6.565 1.00 15.00 H new ATOM 0 HB3 ASP A 497 -1.162 2.828 5.837 1.00 15.00 H new ATOM 328 N HIS A 498 1.992 5.661 4.864 1.00 15.00 N ATOM 329 CA HIS A 498 3.301 6.281 4.922 1.00 15.00 C ATOM 330 C HIS A 498 3.668 6.677 6.347 1.00 15.00 C ATOM 331 O HIS A 498 4.805 7.060 6.612 1.00 15.00 O ATOM 332 CB HIS A 498 3.376 7.483 3.972 1.00 15.00 C ATOM 333 CG HIS A 498 3.371 7.104 2.514 1.00 15.00 C ATOM 334 ND1 HIS A 498 4.523 6.941 1.769 1.00 15.00 N ATOM 335 CD2 HIS A 498 2.347 6.869 1.651 1.00 15.00 C ATOM 336 CE1 HIS A 498 4.199 6.627 0.527 1.00 15.00 C ATOM 337 NE2 HIS A 498 2.893 6.574 0.428 1.00 15.00 N ATOM 0 H HIS A 498 1.243 6.283 4.559 1.00 15.00 H new ATOM 0 HA HIS A 498 4.034 5.545 4.592 1.00 15.00 H new ATOM 0 HB2 HIS A 498 2.532 8.144 4.169 1.00 15.00 H new ATOM 0 HB3 HIS A 498 4.282 8.050 4.188 1.00 15.00 H new ATOM 0 HD2 HIS A 498 1.294 6.908 1.886 1.00 15.00 H new ATOM 0 HE1 HIS A 498 4.897 6.444 -0.276 1.00 15.00 H new ATOM 0 HE2 HIS A 498 2.370 6.350 -0.418 1.00 15.00 H new ATOM 346 N ASN A 499 2.706 6.597 7.262 1.00 15.00 N ATOM 347 CA ASN A 499 2.950 7.013 8.636 1.00 15.00 C ATOM 348 C ASN A 499 3.684 5.943 9.442 1.00 15.00 C ATOM 349 O ASN A 499 4.678 6.249 10.098 1.00 15.00 O ATOM 350 CB ASN A 499 1.640 7.422 9.331 1.00 15.00 C ATOM 351 CG ASN A 499 0.552 6.367 9.248 1.00 15.00 C ATOM 352 OD1 ASN A 499 0.419 5.521 10.131 1.00 15.00 O ATOM 353 ND2 ASN A 499 -0.248 6.424 8.191 1.00 15.00 N ATOM 0 H ASN A 499 1.763 6.253 7.079 1.00 15.00 H new ATOM 0 HA ASN A 499 3.602 7.885 8.593 1.00 15.00 H new ATOM 0 HB2 ASN A 499 1.847 7.637 10.379 1.00 15.00 H new ATOM 0 HB3 ASN A 499 1.274 8.345 8.883 1.00 15.00 H new ATOM 0 HD21 ASN A 499 -1.007 5.750 8.089 1.00 15.00 H new ATOM 0 HD22 ASN A 499 -0.104 7.142 7.481 1.00 15.00 H new ATOM 360 N THR A 500 3.211 4.699 9.423 1.00 15.00 N ATOM 361 CA THR A 500 3.947 3.622 10.079 1.00 15.00 C ATOM 362 C THR A 500 5.085 3.122 9.194 1.00 15.00 C ATOM 363 O THR A 500 5.984 2.421 9.665 1.00 15.00 O ATOM 364 CB THR A 500 3.051 2.446 10.516 1.00 15.00 C ATOM 365 OG1 THR A 500 2.479 1.794 9.385 1.00 15.00 O ATOM 366 CG2 THR A 500 1.944 2.926 11.441 1.00 15.00 C ATOM 0 H THR A 500 2.341 4.416 8.971 1.00 15.00 H new ATOM 0 HA THR A 500 4.362 4.053 10.990 1.00 15.00 H new ATOM 0 HB THR A 500 3.679 1.735 11.053 1.00 15.00 H new ATOM 0 HG1 THR A 500 2.328 2.449 8.672 1.00 15.00 H new ATOM 0 HG21 THR A 500 1.324 2.079 11.737 1.00 15.00 H new ATOM 0 HG22 THR A 500 2.383 3.382 12.328 1.00 15.00 H new ATOM 0 HG23 THR A 500 1.330 3.662 10.922 1.00 15.00 H new ATOM 374 N LYS A 501 5.014 3.471 7.903 1.00 15.00 N ATOM 375 CA LYS A 501 6.031 3.091 6.922 1.00 15.00 C ATOM 376 C LYS A 501 5.944 1.589 6.612 1.00 15.00 C ATOM 377 O LYS A 501 6.958 0.893 6.518 1.00 15.00 O ATOM 378 CB LYS A 501 7.435 3.475 7.430 1.00 15.00 C ATOM 379 CG LYS A 501 8.544 3.282 6.405 1.00 15.00 C ATOM 380 CD LYS A 501 9.923 3.528 6.999 1.00 15.00 C ATOM 381 CE LYS A 501 10.348 4.986 6.897 1.00 15.00 C ATOM 382 NZ LYS A 501 9.483 5.901 7.691 1.00 15.00 N1+ ATOM 0 H LYS A 501 4.251 4.024 7.513 1.00 15.00 H new ATOM 0 HA LYS A 501 5.846 3.635 5.996 1.00 15.00 H new ATOM 0 HB2 LYS A 501 7.423 4.519 7.743 1.00 15.00 H new ATOM 0 HB3 LYS A 501 7.665 2.880 8.314 1.00 15.00 H new ATOM 0 HG2 LYS A 501 8.497 2.268 6.007 1.00 15.00 H new ATOM 0 HG3 LYS A 501 8.385 3.961 5.567 1.00 15.00 H new ATOM 0 HD2 LYS A 501 9.924 3.225 8.046 1.00 15.00 H new ATOM 0 HD3 LYS A 501 10.653 2.903 6.485 1.00 15.00 H new ATOM 0 HE2 LYS A 501 11.379 5.083 7.238 1.00 15.00 H new ATOM 0 HE3 LYS A 501 10.328 5.292 5.851 1.00 15.00 H new ATOM 0 HZ1 LYS A 501 10.013 6.765 7.924 1.00 15.00 H new ATOM 0 HZ2 LYS A 501 8.640 6.151 7.135 1.00 15.00 H new ATOM 0 HZ3 LYS A 501 9.191 5.427 8.569 1.00 15.00 H new ATOM 396 N THR A 502 4.729 1.090 6.418 1.00 15.00 N ATOM 397 CA THR A 502 4.551 -0.320 6.105 1.00 15.00 C ATOM 398 C THR A 502 3.489 -0.535 5.034 1.00 15.00 C ATOM 399 O THR A 502 2.558 0.257 4.871 1.00 15.00 O ATOM 400 CB THR A 502 4.205 -1.172 7.348 1.00 15.00 C ATOM 401 OG1 THR A 502 4.261 -2.569 7.023 1.00 15.00 O ATOM 402 CG2 THR A 502 2.822 -0.842 7.888 1.00 15.00 C ATOM 0 H THR A 502 3.866 1.631 6.471 1.00 15.00 H new ATOM 0 HA THR A 502 5.516 -0.654 5.723 1.00 15.00 H new ATOM 0 HB THR A 502 4.941 -0.938 8.117 1.00 15.00 H new ATOM 0 HG1 THR A 502 4.042 -3.099 7.818 1.00 15.00 H new ATOM 0 HG21 THR A 502 2.615 -1.461 8.761 1.00 15.00 H new ATOM 0 HG22 THR A 502 2.784 0.210 8.171 1.00 15.00 H new ATOM 0 HG23 THR A 502 2.075 -1.038 7.119 1.00 15.00 H new ATOM 410 N THR A 503 3.681 -1.599 4.284 1.00 15.00 N ATOM 411 CA THR A 503 2.729 -2.030 3.278 1.00 15.00 C ATOM 412 C THR A 503 1.719 -3.001 3.889 1.00 15.00 C ATOM 413 O THR A 503 2.033 -3.701 4.853 1.00 15.00 O ATOM 414 CB THR A 503 3.466 -2.702 2.106 1.00 15.00 C ATOM 415 OG1 THR A 503 4.604 -3.429 2.600 1.00 15.00 O ATOM 416 CG2 THR A 503 3.920 -1.671 1.091 1.00 15.00 C ATOM 0 H THR A 503 4.506 -2.194 4.354 1.00 15.00 H new ATOM 0 HA THR A 503 2.194 -1.157 2.904 1.00 15.00 H new ATOM 0 HB THR A 503 2.777 -3.390 1.616 1.00 15.00 H new ATOM 0 HG1 THR A 503 5.043 -3.894 1.857 1.00 15.00 H new ATOM 0 HG21 THR A 503 4.438 -2.170 0.272 1.00 15.00 H new ATOM 0 HG22 THR A 503 3.053 -1.138 0.701 1.00 15.00 H new ATOM 0 HG23 THR A 503 4.596 -0.962 1.570 1.00 15.00 H new ATOM 424 N THR A 504 0.502 -3.021 3.364 1.00 15.00 N ATOM 425 CA THR A 504 -0.506 -3.953 3.846 1.00 15.00 C ATOM 426 C THR A 504 -1.454 -4.363 2.721 1.00 15.00 C ATOM 427 O THR A 504 -1.680 -3.606 1.773 1.00 15.00 O ATOM 428 CB THR A 504 -1.313 -3.365 5.030 1.00 15.00 C ATOM 429 OG1 THR A 504 -2.204 -4.357 5.568 1.00 15.00 O ATOM 430 CG2 THR A 504 -2.111 -2.142 4.599 1.00 15.00 C ATOM 0 H THR A 504 0.191 -2.408 2.611 1.00 15.00 H new ATOM 0 HA THR A 504 0.022 -4.837 4.203 1.00 15.00 H new ATOM 0 HB THR A 504 -0.602 -3.061 5.798 1.00 15.00 H new ATOM 0 HG1 THR A 504 -2.707 -3.973 6.317 1.00 15.00 H new ATOM 0 HG21 THR A 504 -2.667 -1.751 5.451 1.00 15.00 H new ATOM 0 HG22 THR A 504 -1.430 -1.376 4.228 1.00 15.00 H new ATOM 0 HG23 THR A 504 -2.808 -2.422 3.809 1.00 15.00 H new ATOM 438 N TRP A 505 -1.978 -5.577 2.820 1.00 15.00 N ATOM 439 CA TRP A 505 -2.936 -6.085 1.846 1.00 15.00 C ATOM 440 C TRP A 505 -4.358 -5.865 2.339 1.00 15.00 C ATOM 441 O TRP A 505 -5.324 -6.161 1.635 1.00 15.00 O ATOM 442 CB TRP A 505 -2.737 -7.585 1.611 1.00 15.00 C ATOM 443 CG TRP A 505 -1.394 -7.960 1.070 1.00 15.00 C ATOM 444 CD1 TRP A 505 -0.411 -8.642 1.725 1.00 15.00 C ATOM 445 CD2 TRP A 505 -0.891 -7.686 -0.240 1.00 15.00 C ATOM 446 NE1 TRP A 505 0.670 -8.818 0.898 1.00 15.00 N ATOM 447 CE2 TRP A 505 0.403 -8.233 -0.311 1.00 15.00 C ATOM 448 CE3 TRP A 505 -1.408 -7.030 -1.358 1.00 15.00 C ATOM 449 CZ2 TRP A 505 1.184 -8.146 -1.457 1.00 15.00 C ATOM 450 CZ3 TRP A 505 -0.633 -6.945 -2.495 1.00 15.00 C ATOM 451 CH2 TRP A 505 0.653 -7.499 -2.538 1.00 15.00 C ATOM 0 H TRP A 505 -1.755 -6.232 3.569 1.00 15.00 H new ATOM 0 HA TRP A 505 -2.772 -5.544 0.914 1.00 15.00 H new ATOM 0 HB2 TRP A 505 -2.894 -8.110 2.553 1.00 15.00 H new ATOM 0 HB3 TRP A 505 -3.503 -7.935 0.919 1.00 15.00 H new ATOM 0 HD1 TRP A 505 -0.474 -8.992 2.745 1.00 15.00 H new ATOM 0 HE1 TRP A 505 1.532 -9.305 1.144 1.00 15.00 H new ATOM 0 HE3 TRP A 505 -2.397 -6.597 -1.333 1.00 15.00 H new ATOM 0 HZ2 TRP A 505 2.175 -8.574 -1.492 1.00 15.00 H new ATOM 0 HZ3 TRP A 505 -1.024 -6.443 -3.367 1.00 15.00 H new ATOM 0 HH2 TRP A 505 1.236 -7.413 -3.443 1.00 15.00 H new ATOM 462 N GLU A 506 -4.487 -5.362 3.556 1.00 15.00 N ATOM 463 CA GLU A 506 -5.784 -5.314 4.210 1.00 15.00 C ATOM 464 C GLU A 506 -6.476 -3.996 4.009 1.00 15.00 C ATOM 465 O GLU A 506 -5.879 -2.926 4.130 1.00 15.00 O ATOM 466 CB GLU A 506 -5.644 -5.617 5.699 1.00 15.00 C ATOM 467 CG GLU A 506 -6.946 -6.067 6.338 1.00 15.00 C ATOM 468 CD GLU A 506 -7.423 -7.394 5.784 1.00 15.00 C ATOM 469 OE1 GLU A 506 -7.957 -7.422 4.656 1.00 15.00 O ATOM 470 OE2 GLU A 506 -7.260 -8.420 6.474 1.00 15.00 O1- ATOM 0 H GLU A 506 -3.716 -4.984 4.107 1.00 15.00 H new ATOM 0 HA GLU A 506 -6.405 -6.080 3.745 1.00 15.00 H new ATOM 0 HB2 GLU A 506 -4.891 -6.393 5.837 1.00 15.00 H new ATOM 0 HB3 GLU A 506 -5.282 -4.726 6.213 1.00 15.00 H new ATOM 0 HG2 GLU A 506 -6.810 -6.152 7.416 1.00 15.00 H new ATOM 0 HG3 GLU A 506 -7.712 -5.309 6.173 1.00 15.00 H new ATOM 477 N ASP A 507 -7.763 -4.102 3.735 1.00 15.00 N ATOM 478 CA ASP A 507 -8.579 -2.949 3.466 1.00 15.00 C ATOM 479 C ASP A 507 -8.983 -2.272 4.779 1.00 15.00 C ATOM 480 O ASP A 507 -9.725 -2.846 5.579 1.00 15.00 O ATOM 481 CB ASP A 507 -9.811 -3.357 2.653 1.00 15.00 C ATOM 482 CG ASP A 507 -10.753 -2.205 2.379 1.00 15.00 C ATOM 483 OD1 ASP A 507 -10.407 -1.330 1.563 1.00 15.00 O ATOM 484 OD2 ASP A 507 -11.862 -2.195 2.955 1.00 15.00 O1- ATOM 0 H ASP A 507 -8.264 -4.990 3.694 1.00 15.00 H new ATOM 0 HA ASP A 507 -8.006 -2.232 2.878 1.00 15.00 H new ATOM 0 HB2 ASP A 507 -9.487 -3.786 1.705 1.00 15.00 H new ATOM 0 HB3 ASP A 507 -10.349 -4.139 3.189 1.00 15.00 H new ATOM 585 N LEU B 928 4.019 -10.408 1.305 1.00 15.00 N ATOM 586 CA LEU B 928 4.108 -8.960 1.213 1.00 15.00 C ATOM 587 C LEU B 928 5.552 -8.532 0.992 1.00 15.00 C ATOM 588 O LEU B 928 6.436 -8.918 1.760 1.00 15.00 O ATOM 589 CB LEU B 928 3.585 -8.339 2.513 1.00 15.00 C ATOM 590 CG LEU B 928 3.688 -6.818 2.610 1.00 15.00 C ATOM 591 CD1 LEU B 928 2.708 -6.150 1.661 1.00 15.00 C ATOM 592 CD2 LEU B 928 3.445 -6.365 4.038 1.00 15.00 C ATOM 0 HA LEU B 928 3.507 -8.619 0.370 1.00 15.00 H new ATOM 0 HB2 LEU B 928 2.539 -8.622 2.634 1.00 15.00 H new ATOM 0 HB3 LEU B 928 4.132 -8.776 3.348 1.00 15.00 H new ATOM 0 HG LEU B 928 4.695 -6.521 2.318 1.00 15.00 H new ATOM 0 HD11 LEU B 928 2.799 -5.067 1.747 1.00 15.00 H new ATOM 0 HD12 LEU B 928 2.929 -6.453 0.637 1.00 15.00 H new ATOM 0 HD13 LEU B 928 1.692 -6.450 1.917 1.00 15.00 H new ATOM 0 HD21 LEU B 928 3.521 -5.279 4.093 1.00 15.00 H new ATOM 0 HD22 LEU B 928 2.449 -6.675 4.354 1.00 15.00 H new ATOM 0 HD23 LEU B 928 4.190 -6.815 4.694 1.00 15.00 H new ATOM 604 N PRO B 929 5.820 -7.734 -0.052 1.00 15.00 N ATOM 605 CA PRO B 929 7.155 -7.194 -0.282 1.00 15.00 C ATOM 606 C PRO B 929 7.532 -6.170 0.786 1.00 15.00 C ATOM 607 O PRO B 929 6.743 -5.270 1.099 1.00 15.00 O ATOM 608 CB PRO B 929 7.045 -6.523 -1.656 1.00 15.00 C ATOM 609 CG PRO B 929 5.596 -6.219 -1.825 1.00 15.00 C ATOM 610 CD PRO B 929 4.855 -7.297 -1.086 1.00 15.00 C ATOM 0 HA PRO B 929 7.926 -7.963 -0.241 1.00 15.00 H new ATOM 0 HB2 PRO B 929 7.646 -5.615 -1.700 1.00 15.00 H new ATOM 0 HB3 PRO B 929 7.404 -7.182 -2.446 1.00 15.00 H new ATOM 0 HG2 PRO B 929 5.355 -5.235 -1.423 1.00 15.00 H new ATOM 0 HG3 PRO B 929 5.320 -6.209 -2.880 1.00 15.00 H new ATOM 0 HD2 PRO B 929 3.934 -6.919 -0.641 1.00 15.00 H new ATOM 0 HD3 PRO B 929 4.576 -8.118 -1.747 1.00 15.00 H new ATOM 618 N PRO B 930 8.736 -6.304 1.373 1.00 15.00 N ATOM 619 CA PRO B 930 9.264 -5.330 2.332 1.00 15.00 C ATOM 620 C PRO B 930 9.193 -3.925 1.751 1.00 15.00 C ATOM 621 O PRO B 930 9.542 -3.719 0.585 1.00 15.00 O ATOM 622 CB PRO B 930 10.725 -5.764 2.538 1.00 15.00 C ATOM 623 CG PRO B 930 10.999 -6.783 1.480 1.00 15.00 C ATOM 624 CD PRO B 930 9.676 -7.406 1.144 1.00 15.00 C ATOM 0 HA PRO B 930 8.702 -5.305 3.266 1.00 15.00 H new ATOM 0 HB2 PRO B 930 11.402 -4.914 2.448 1.00 15.00 H new ATOM 0 HB3 PRO B 930 10.872 -6.184 3.533 1.00 15.00 H new ATOM 0 HG2 PRO B 930 11.445 -6.320 0.600 1.00 15.00 H new ATOM 0 HG3 PRO B 930 11.703 -7.534 1.837 1.00 15.00 H new ATOM 0 HD2 PRO B 930 9.644 -7.758 0.113 1.00 15.00 H new ATOM 0 HD3 PRO B 930 9.458 -8.263 1.781 1.00 15.00 H new ATOM 632 N TYR B 931 8.736 -2.966 2.554 1.00 15.00 N ATOM 633 CA TYR B 931 8.450 -1.638 2.034 1.00 15.00 C ATOM 634 C TYR B 931 9.684 -0.999 1.415 1.00 15.00 C ATOM 635 O TYR B 931 10.700 -0.783 2.078 1.00 15.00 O ATOM 636 CB TYR B 931 7.897 -0.740 3.150 1.00 15.00 C ATOM 637 CG TYR B 931 7.773 0.728 2.770 1.00 15.00 C ATOM 638 CD1 TYR B 931 6.752 1.180 1.938 1.00 15.00 C ATOM 639 CD2 TYR B 931 8.679 1.665 3.254 1.00 15.00 C ATOM 640 CE1 TYR B 931 6.643 2.515 1.602 1.00 15.00 C ATOM 641 CE2 TYR B 931 8.574 3.002 2.920 1.00 15.00 C ATOM 642 CZ TYR B 931 7.555 3.420 2.095 1.00 15.00 C ATOM 643 OH TYR B 931 7.447 4.750 1.763 1.00 15.00 O ATOM 0 H TYR B 931 8.559 -3.084 3.552 1.00 15.00 H new ATOM 0 HA TYR B 931 7.700 -1.744 1.250 1.00 15.00 H new ATOM 0 HB2 TYR B 931 6.915 -1.111 3.446 1.00 15.00 H new ATOM 0 HB3 TYR B 931 8.545 -0.824 4.022 1.00 15.00 H new ATOM 0 HD1 TYR B 931 6.033 0.474 1.549 1.00 15.00 H new ATOM 0 HD2 TYR B 931 9.480 1.342 3.903 1.00 15.00 H new ATOM 0 HE1 TYR B 931 5.845 2.848 0.955 1.00 15.00 H new ATOM 0 HE2 TYR B 931 9.288 3.715 3.305 1.00 15.00 H new ATOM 0 HH TYR B 931 8.003 5.284 2.368 1.00 15.00 H new ATOM 653 N GLU B 932 9.558 -0.710 0.135 1.00 15.00 N ATOM 654 CA GLU B 932 10.488 0.130 -0.589 1.00 15.00 C ATOM 655 C GLU B 932 9.771 1.430 -0.892 1.00 15.00 C ATOM 656 O GLU B 932 8.557 1.414 -1.107 1.00 15.00 O ATOM 657 CB GLU B 932 10.919 -0.562 -1.889 1.00 15.00 C ATOM 658 CG GLU B 932 9.758 -0.914 -2.811 1.00 15.00 C ATOM 659 CD GLU B 932 10.207 -1.508 -4.129 1.00 15.00 C ATOM 660 OE1 GLU B 932 10.595 -0.734 -5.032 1.00 15.00 O ATOM 661 OE2 GLU B 932 10.167 -2.747 -4.274 1.00 15.00 O1- ATOM 0 H GLU B 932 8.792 -1.059 -0.441 1.00 15.00 H new ATOM 0 HA GLU B 932 11.386 0.317 -0.001 1.00 15.00 H new ATOM 0 HB2 GLU B 932 11.611 0.088 -2.424 1.00 15.00 H new ATOM 0 HB3 GLU B 932 11.464 -1.473 -1.642 1.00 15.00 H new ATOM 0 HG2 GLU B 932 9.101 -1.622 -2.305 1.00 15.00 H new ATOM 0 HG3 GLU B 932 9.170 -0.017 -3.005 1.00 15.00 H new ATOM 668 N THR B 933 10.459 2.554 -0.927 1.00 15.00 N ATOM 669 CA THR B 933 9.751 3.763 -1.275 1.00 15.00 C ATOM 670 C THR B 933 9.758 3.976 -2.777 1.00 15.00 C ATOM 671 O THR B 933 10.801 4.088 -3.420 1.00 15.00 O ATOM 672 CB THR B 933 10.259 5.026 -0.565 1.00 15.00 C ATOM 673 OG1 THR B 933 10.367 4.788 0.847 1.00 15.00 O ATOM 674 CG2 THR B 933 9.282 6.175 -0.815 1.00 15.00 C ATOM 0 H THR B 933 11.455 2.654 -0.730 1.00 15.00 H new ATOM 0 HA THR B 933 8.732 3.608 -0.921 1.00 15.00 H new ATOM 0 HB THR B 933 11.242 5.286 -0.958 1.00 15.00 H new ATOM 0 HG1 THR B 933 9.492 4.528 1.203 1.00 15.00 H new ATOM 0 HG21 THR B 933 9.640 7.073 -0.312 1.00 15.00 H new ATOM 0 HG22 THR B 933 9.209 6.364 -1.886 1.00 15.00 H new ATOM 0 HG23 THR B 933 8.299 5.908 -0.425 1.00 15.00 H new ATOM 682 N PHE B 934 8.558 4.009 -3.295 1.00 15.00 N ATOM 683 CA PHE B 934 8.266 4.269 -4.686 1.00 15.00 C ATOM 684 C PHE B 934 7.801 5.726 -4.786 1.00 15.00 C ATOM 685 O PHE B 934 7.828 6.436 -3.778 1.00 15.00 O ATOM 686 CB PHE B 934 7.189 3.296 -5.175 1.00 15.00 C ATOM 687 CG PHE B 934 5.864 3.612 -4.581 1.00 15.00 C ATOM 688 CD1 PHE B 934 5.563 3.265 -3.274 1.00 15.00 C ATOM 689 CD2 PHE B 934 4.948 4.330 -5.311 1.00 15.00 C ATOM 690 CE1 PHE B 934 4.363 3.631 -2.720 1.00 15.00 C ATOM 691 CE2 PHE B 934 3.758 4.710 -4.757 1.00 15.00 C ATOM 692 CZ PHE B 934 3.467 4.363 -3.465 1.00 15.00 C ATOM 0 H PHE B 934 7.719 3.849 -2.737 1.00 15.00 H new ATOM 0 HA PHE B 934 9.143 4.121 -5.316 1.00 15.00 H new ATOM 0 HB2 PHE B 934 7.122 3.341 -6.262 1.00 15.00 H new ATOM 0 HB3 PHE B 934 7.472 2.276 -4.915 1.00 15.00 H new ATOM 0 HD1 PHE B 934 6.276 2.704 -2.689 1.00 15.00 H new ATOM 0 HD2 PHE B 934 5.171 4.597 -6.334 1.00 15.00 H new ATOM 0 HE1 PHE B 934 4.123 3.347 -1.706 1.00 15.00 H new ATOM 0 HE2 PHE B 934 3.049 5.282 -5.337 1.00 15.00 H new ATOM 0 HZ PHE B 934 2.527 4.666 -3.027 1.00 15.00 H new ATOM 702 N GLU B 935 7.451 6.188 -5.979 1.00 15.00 N ATOM 703 CA GLU B 935 7.051 7.586 -6.190 1.00 15.00 C ATOM 704 C GLU B 935 6.019 8.060 -5.162 1.00 15.00 C ATOM 705 O GLU B 935 5.091 7.338 -4.809 1.00 15.00 O ATOM 706 CB GLU B 935 6.437 7.743 -7.580 1.00 15.00 C ATOM 707 CG GLU B 935 5.277 6.785 -7.856 1.00 15.00 C ATOM 708 CD GLU B 935 5.714 5.571 -8.649 1.00 15.00 C ATOM 709 OE1 GLU B 935 6.446 4.720 -8.104 1.00 15.00 O ATOM 710 OE2 GLU B 935 5.329 5.468 -9.832 1.00 15.00 O1- ATOM 0 H GLU B 935 7.434 5.617 -6.824 1.00 15.00 H new ATOM 0 HA GLU B 935 7.952 8.191 -6.083 1.00 15.00 H new ATOM 0 HB2 GLU B 935 6.085 8.768 -7.697 1.00 15.00 H new ATOM 0 HB3 GLU B 935 7.213 7.585 -8.329 1.00 15.00 H new ATOM 0 HG2 GLU B 935 4.842 6.462 -6.910 1.00 15.00 H new ATOM 0 HG3 GLU B 935 4.495 7.312 -8.403 1.00 15.00 H new ATOM 717 N ASP B 936 6.180 9.295 -4.703 1.00 15.00 N ATOM 718 CA ASP B 936 5.263 9.880 -3.730 1.00 15.00 C ATOM 719 C ASP B 936 3.914 10.173 -4.382 1.00 15.00 C ATOM 720 O ASP B 936 3.850 10.731 -5.482 1.00 15.00 O ATOM 721 CB ASP B 936 5.860 11.161 -3.131 1.00 15.00 C ATOM 722 CG ASP B 936 6.084 12.259 -4.157 1.00 15.00 C ATOM 723 OD1 ASP B 936 7.031 12.143 -4.966 1.00 15.00 O ATOM 724 OD2 ASP B 936 5.326 13.256 -4.148 1.00 15.00 O1- ATOM 0 H ASP B 936 6.939 9.913 -4.989 1.00 15.00 H new ATOM 0 HA ASP B 936 5.110 9.163 -2.924 1.00 15.00 H new ATOM 0 HB2 ASP B 936 5.195 11.533 -2.351 1.00 15.00 H new ATOM 0 HB3 ASP B 936 6.810 10.921 -2.653 1.00 15.00 H new ATOM 729 N LEU B 937 2.834 9.801 -3.701 1.00 15.00 N ATOM 730 CA LEU B 937 1.494 9.963 -4.254 1.00 15.00 C ATOM 731 C LEU B 937 0.960 11.371 -3.999 1.00 15.00 C ATOM 732 O LEU B 937 0.035 11.569 -3.210 1.00 15.00 O ATOM 733 CB LEU B 937 0.534 8.930 -3.653 1.00 15.00 C ATOM 734 CG LEU B 937 0.843 7.454 -3.927 1.00 15.00 C ATOM 735 CD1 LEU B 937 -0.448 6.672 -4.114 1.00 15.00 C ATOM 736 CD2 LEU B 937 1.734 7.286 -5.149 1.00 15.00 C ATOM 0 H LEU B 937 2.860 9.387 -2.769 1.00 15.00 H new ATOM 0 HA LEU B 937 1.560 9.806 -5.331 1.00 15.00 H new ATOM 0 HB2 LEU B 937 0.510 9.077 -2.573 1.00 15.00 H new ATOM 0 HB3 LEU B 937 -0.468 9.142 -4.025 1.00 15.00 H new ATOM 0 HG LEU B 937 1.380 7.063 -3.063 1.00 15.00 H new ATOM 0 HD11 LEU B 937 -0.214 5.625 -4.308 1.00 15.00 H new ATOM 0 HD12 LEU B 937 -1.053 6.747 -3.211 1.00 15.00 H new ATOM 0 HD13 LEU B 937 -1.003 7.082 -4.958 1.00 15.00 H new ATOM 0 HD21 LEU B 937 1.932 6.227 -5.312 1.00 15.00 H new ATOM 0 HD22 LEU B 937 1.234 7.701 -6.024 1.00 15.00 H new ATOM 0 HD23 LEU B 937 2.676 7.810 -4.987 1.00 15.00 H new