USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 357 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 631 SER OG : rot 180:sc= 0 USER MOD Single : A 633 LYS NZ :NH3+ 151:sc= -0.0869 (180deg=-0.456) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.832 USER MOD Single : A 638 GLN : amide:sc=-0.00748 K(o=-0.0075,f=-0.76) USER MOD Single : A 641 ASN : amide:sc= -0.0652 X(o=-0.065,f=-0.00056) USER MOD Single : A 643 ASN : amide:sc= -1.02 K(o=-1,f=-5.1!) USER MOD Single : A 646 THR OG1 : rot -53:sc= 0.112 USER MOD Single : A 650 GLN : amide:sc= -0.442 K(o=-0.44,f=-3.2!) USER MOD Single : A 659 THR OG1 : rot 180:sc= -0.0108 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 9.817 -21.325 3.169 1.00 0.00 N ATOM 2 CA GLY A 630 9.937 -20.490 1.942 1.00 0.00 C ATOM 3 C GLY A 630 10.863 -19.306 2.135 1.00 0.00 C ATOM 4 O GLY A 630 11.923 -19.431 2.747 1.00 0.00 O ATOM 0 HA2 GLY A 630 10.306 -21.106 1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 630 8.949 -20.131 1.652 1.00 0.00 H new ATOM 10 N SER A 631 10.461 -18.152 1.610 1.00 0.00 N ATOM 11 CA SER A 631 11.263 -16.941 1.729 1.00 0.00 C ATOM 12 C SER A 631 10.544 -15.890 2.568 1.00 0.00 C ATOM 13 O SER A 631 11.162 -15.215 3.392 1.00 0.00 O ATOM 14 CB SER A 631 11.582 -16.376 0.344 1.00 0.00 C ATOM 15 OG SER A 631 12.838 -16.841 -0.120 1.00 0.00 O ATOM 0 H SER A 631 9.586 -18.031 1.099 1.00 0.00 H new ATOM 0 HA SER A 631 12.195 -17.202 2.230 1.00 0.00 H new ATOM 0 HB2 SER A 631 10.801 -16.666 -0.359 1.00 0.00 H new ATOM 0 HB3 SER A 631 11.586 -15.287 0.384 1.00 0.00 H new ATOM 0 HG SER A 631 13.018 -16.467 -1.008 1.00 0.00 H new ATOM 21 N ASP A 632 9.237 -15.755 2.360 1.00 0.00 N ATOM 22 CA ASP A 632 8.449 -14.783 3.109 1.00 0.00 C ATOM 23 C ASP A 632 7.051 -15.318 3.423 1.00 0.00 C ATOM 24 O ASP A 632 6.868 -16.080 4.373 1.00 0.00 O ATOM 25 CB ASP A 632 8.368 -13.458 2.349 1.00 0.00 C ATOM 26 CG ASP A 632 7.600 -12.397 3.113 1.00 0.00 C ATOM 27 OD1 ASP A 632 8.239 -11.613 3.845 1.00 0.00 O ATOM 28 OD2 ASP A 632 6.359 -12.351 2.979 1.00 0.00 O ATOM 0 H ASP A 632 8.705 -16.303 1.684 1.00 0.00 H new ATOM 0 HA ASP A 632 8.953 -14.606 4.059 1.00 0.00 H new ATOM 0 HB2 ASP A 632 9.376 -13.097 2.146 1.00 0.00 H new ATOM 0 HB3 ASP A 632 7.889 -13.625 1.384 1.00 0.00 H new ATOM 33 N LYS A 633 6.069 -14.909 2.629 1.00 0.00 N ATOM 34 CA LYS A 633 4.685 -15.334 2.820 1.00 0.00 C ATOM 35 C LYS A 633 4.580 -16.850 2.953 1.00 0.00 C ATOM 36 O LYS A 633 3.800 -17.358 3.758 1.00 0.00 O ATOM 37 CB LYS A 633 3.820 -14.853 1.654 1.00 0.00 C ATOM 38 CG LYS A 633 4.359 -15.254 0.290 1.00 0.00 C ATOM 39 CD LYS A 633 3.674 -14.484 -0.828 1.00 0.00 C ATOM 40 CE LYS A 633 3.890 -12.985 -0.688 1.00 0.00 C ATOM 41 NZ LYS A 633 2.681 -12.296 -0.158 1.00 0.00 N ATOM 0 H LYS A 633 6.206 -14.278 1.840 1.00 0.00 H new ATOM 0 HA LYS A 633 4.325 -14.888 3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 633 2.813 -15.254 1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 633 3.737 -13.767 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 633 5.433 -15.071 0.254 1.00 0.00 H new ATOM 0 HG3 LYS A 633 4.212 -16.324 0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 633 4.059 -14.819 -1.791 1.00 0.00 H new ATOM 0 HD3 LYS A 633 2.606 -14.701 -0.819 1.00 0.00 H new ATOM 0 HE2 LYS A 633 4.734 -12.801 -0.023 1.00 0.00 H new ATOM 0 HE3 LYS A 633 4.151 -12.564 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 2.969 -11.448 0.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 2.065 -12.018 -0.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 2.164 -12.940 0.474 1.00 0.00 H new ATOM 55 N THR A 634 5.371 -17.569 2.164 1.00 0.00 N ATOM 56 CA THR A 634 5.361 -19.031 2.207 1.00 0.00 C ATOM 57 C THR A 634 6.405 -19.638 1.284 1.00 0.00 C ATOM 58 O THR A 634 6.861 -20.763 1.489 1.00 0.00 O ATOM 59 CB THR A 634 3.971 -19.575 1.865 1.00 0.00 C ATOM 60 OG1 THR A 634 3.120 -18.537 1.410 1.00 0.00 O ATOM 61 CG2 THR A 634 3.289 -20.247 3.037 1.00 0.00 C ATOM 0 H THR A 634 6.024 -17.169 1.490 1.00 0.00 H new ATOM 0 HA THR A 634 5.615 -19.321 3.227 1.00 0.00 H new ATOM 0 HB THR A 634 4.136 -20.317 1.084 1.00 0.00 H new ATOM 0 HG1 THR A 634 2.238 -18.907 1.196 1.00 0.00 H new ATOM 0 HG21 THR A 634 2.309 -20.610 2.728 1.00 0.00 H new ATOM 0 HG22 THR A 634 3.896 -21.086 3.379 1.00 0.00 H new ATOM 0 HG23 THR A 634 3.171 -19.530 3.849 1.00 0.00 H new ATOM 69 N LEU A 635 6.777 -18.877 0.284 1.00 0.00 N ATOM 70 CA LEU A 635 7.780 -19.295 -0.688 1.00 0.00 C ATOM 71 C LEU A 635 7.966 -18.247 -1.778 1.00 0.00 C ATOM 72 O LEU A 635 9.065 -17.725 -1.960 1.00 0.00 O ATOM 73 CB LEU A 635 7.427 -20.651 -1.308 1.00 0.00 C ATOM 74 CG LEU A 635 8.372 -21.121 -2.420 1.00 0.00 C ATOM 75 CD1 LEU A 635 8.004 -20.472 -3.745 1.00 0.00 C ATOM 76 CD2 LEU A 635 9.822 -20.813 -2.061 1.00 0.00 C ATOM 0 H LEU A 635 6.397 -17.946 0.113 1.00 0.00 H new ATOM 0 HA LEU A 635 8.723 -19.401 -0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 635 7.417 -21.403 -0.519 1.00 0.00 H new ATOM 0 HB3 LEU A 635 6.415 -20.597 -1.710 1.00 0.00 H new ATOM 0 HG LEU A 635 8.265 -22.201 -2.523 1.00 0.00 H new ATOM 0 HD11 LEU A 635 8.686 -20.818 -4.522 1.00 0.00 H new ATOM 0 HD12 LEU A 635 6.983 -20.743 -4.012 1.00 0.00 H new ATOM 0 HD13 LEU A 635 8.079 -19.389 -3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 635 10.476 -21.155 -2.863 1.00 0.00 H new ATOM 0 HD22 LEU A 635 9.943 -19.738 -1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 635 10.085 -21.326 -1.136 1.00 0.00 H new ATOM 88 N PRO A 636 6.896 -17.908 -2.511 1.00 0.00 N ATOM 89 CA PRO A 636 6.975 -16.902 -3.566 1.00 0.00 C ATOM 90 C PRO A 636 7.499 -15.584 -3.014 1.00 0.00 C ATOM 91 O PRO A 636 8.012 -14.745 -3.754 1.00 0.00 O ATOM 92 CB PRO A 636 5.533 -16.757 -4.069 1.00 0.00 C ATOM 93 CG PRO A 636 4.673 -17.456 -3.066 1.00 0.00 C ATOM 94 CD PRO A 636 5.545 -18.455 -2.357 1.00 0.00 C ATOM 0 HA PRO A 636 7.660 -17.188 -4.364 1.00 0.00 H new ATOM 0 HB2 PRO A 636 5.254 -15.707 -4.157 1.00 0.00 H new ATOM 0 HB3 PRO A 636 5.418 -17.201 -5.058 1.00 0.00 H new ATOM 0 HG2 PRO A 636 4.249 -16.743 -2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 636 3.836 -17.954 -3.556 1.00 0.00 H new ATOM 0 HD2 PRO A 636 5.270 -18.553 -1.307 1.00 0.00 H new ATOM 0 HD3 PRO A 636 5.461 -19.447 -2.802 1.00 0.00 H new ATOM 102 N ASP A 637 7.380 -15.435 -1.692 1.00 0.00 N ATOM 103 CA ASP A 637 7.846 -14.251 -0.978 1.00 0.00 C ATOM 104 C ASP A 637 7.792 -12.992 -1.837 1.00 0.00 C ATOM 105 O ASP A 637 8.781 -12.273 -1.981 1.00 0.00 O ATOM 106 CB ASP A 637 9.261 -14.495 -0.458 1.00 0.00 C ATOM 107 CG ASP A 637 10.307 -14.455 -1.557 1.00 0.00 C ATOM 108 OD1 ASP A 637 11.068 -13.466 -1.618 1.00 0.00 O ATOM 109 OD2 ASP A 637 10.366 -15.414 -2.356 1.00 0.00 O ATOM 0 H ASP A 637 6.955 -16.138 -1.087 1.00 0.00 H new ATOM 0 HA ASP A 637 7.172 -14.079 -0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 637 9.502 -13.743 0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 637 9.299 -15.465 0.038 1.00 0.00 H new ATOM 114 N GLN A 638 6.619 -12.738 -2.395 1.00 0.00 N ATOM 115 CA GLN A 638 6.392 -11.570 -3.242 1.00 0.00 C ATOM 116 C GLN A 638 7.555 -11.342 -4.207 1.00 0.00 C ATOM 117 O GLN A 638 8.278 -10.351 -4.105 1.00 0.00 O ATOM 118 CB GLN A 638 6.174 -10.326 -2.378 1.00 0.00 C ATOM 119 CG GLN A 638 7.283 -10.079 -1.369 1.00 0.00 C ATOM 120 CD GLN A 638 7.127 -8.757 -0.642 1.00 0.00 C ATOM 121 OE1 GLN A 638 6.648 -7.776 -1.211 1.00 0.00 O ATOM 122 NE2 GLN A 638 7.532 -8.725 0.622 1.00 0.00 N ATOM 0 H GLN A 638 5.798 -13.331 -2.276 1.00 0.00 H new ATOM 0 HA GLN A 638 5.497 -11.758 -3.835 1.00 0.00 H new ATOM 0 HB2 GLN A 638 6.085 -9.455 -3.027 1.00 0.00 H new ATOM 0 HB3 GLN A 638 5.227 -10.425 -1.847 1.00 0.00 H new ATOM 0 HG2 GLN A 638 7.294 -10.890 -0.641 1.00 0.00 H new ATOM 0 HG3 GLN A 638 8.245 -10.097 -1.881 1.00 0.00 H new ATOM 0 HE21 GLN A 638 7.923 -9.562 1.054 1.00 0.00 H new ATOM 0 HE22 GLN A 638 7.452 -7.863 1.161 1.00 0.00 H new ATOM 131 N GLY A 639 7.727 -12.269 -5.144 1.00 0.00 N ATOM 132 CA GLY A 639 8.800 -12.154 -6.114 1.00 0.00 C ATOM 133 C GLY A 639 8.338 -12.461 -7.525 1.00 0.00 C ATOM 134 O GLY A 639 8.432 -11.615 -8.415 1.00 0.00 O ATOM 0 H GLY A 639 7.142 -13.098 -5.249 1.00 0.00 H new ATOM 0 HA2 GLY A 639 9.210 -11.145 -6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 639 9.607 -12.835 -5.842 1.00 0.00 H new ATOM 138 N ASP A 640 7.833 -13.673 -7.727 1.00 0.00 N ATOM 139 CA ASP A 640 7.348 -14.092 -9.036 1.00 0.00 C ATOM 140 C ASP A 640 5.890 -13.687 -9.228 1.00 0.00 C ATOM 141 O ASP A 640 5.439 -13.462 -10.351 1.00 0.00 O ATOM 142 CB ASP A 640 7.496 -15.607 -9.197 1.00 0.00 C ATOM 143 CG ASP A 640 8.724 -15.986 -10.001 1.00 0.00 C ATOM 144 OD1 ASP A 640 9.740 -15.265 -9.910 1.00 0.00 O ATOM 145 OD2 ASP A 640 8.670 -17.004 -10.723 1.00 0.00 O ATOM 0 H ASP A 640 7.749 -14.383 -7.000 1.00 0.00 H new ATOM 0 HA ASP A 640 7.949 -13.594 -9.797 1.00 0.00 H new ATOM 0 HB2 ASP A 640 7.553 -16.070 -8.212 1.00 0.00 H new ATOM 0 HB3 ASP A 640 6.607 -16.006 -9.686 1.00 0.00 H new ATOM 150 N ASN A 641 5.157 -13.597 -8.122 1.00 0.00 N ATOM 151 CA ASN A 641 3.752 -13.220 -8.165 1.00 0.00 C ATOM 152 C ASN A 641 3.327 -12.571 -6.851 1.00 0.00 C ATOM 153 O ASN A 641 2.865 -13.249 -5.933 1.00 0.00 O ATOM 154 CB ASN A 641 2.881 -14.445 -8.450 1.00 0.00 C ATOM 155 CG ASN A 641 1.690 -14.117 -9.328 1.00 0.00 C ATOM 156 OD1 ASN A 641 0.539 -14.274 -8.919 1.00 0.00 O ATOM 157 ND2 ASN A 641 1.960 -13.657 -10.545 1.00 0.00 N ATOM 0 H ASN A 641 5.515 -13.781 -7.185 1.00 0.00 H new ATOM 0 HA ASN A 641 3.618 -12.496 -8.969 1.00 0.00 H new ATOM 0 HB2 ASN A 641 3.485 -15.212 -8.934 1.00 0.00 H new ATOM 0 HB3 ASN A 641 2.529 -14.864 -7.507 1.00 0.00 H new ATOM 0 HD21 ASN A 641 1.199 -13.419 -11.181 1.00 0.00 H new ATOM 0 HD22 ASN A 641 2.929 -13.542 -10.844 1.00 0.00 H new ATOM 164 N ASP A 642 3.490 -11.255 -6.769 1.00 0.00 N ATOM 165 CA ASP A 642 3.128 -10.510 -5.570 1.00 0.00 C ATOM 166 C ASP A 642 1.896 -9.642 -5.819 1.00 0.00 C ATOM 167 O ASP A 642 1.111 -9.380 -4.908 1.00 0.00 O ATOM 168 CB ASP A 642 4.303 -9.639 -5.117 1.00 0.00 C ATOM 169 CG ASP A 642 4.592 -8.501 -6.078 1.00 0.00 C ATOM 170 OD1 ASP A 642 3.825 -7.516 -6.080 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.586 -8.597 -6.828 1.00 0.00 O ATOM 0 H ASP A 642 3.872 -10.681 -7.521 1.00 0.00 H new ATOM 0 HA ASP A 642 2.889 -11.225 -4.782 1.00 0.00 H new ATOM 0 HB2 ASP A 642 4.087 -9.230 -4.130 1.00 0.00 H new ATOM 0 HB3 ASP A 642 5.193 -10.260 -5.017 1.00 0.00 H new ATOM 176 N ASN A 643 1.735 -9.204 -7.062 1.00 0.00 N ATOM 177 CA ASN A 643 0.606 -8.365 -7.447 1.00 0.00 C ATOM 178 C ASN A 643 -0.729 -8.994 -7.056 1.00 0.00 C ATOM 179 O ASN A 643 -1.706 -8.288 -6.809 1.00 0.00 O ATOM 180 CB ASN A 643 0.635 -8.113 -8.953 1.00 0.00 C ATOM 181 CG ASN A 643 0.731 -9.397 -9.752 1.00 0.00 C ATOM 182 OD1 ASN A 643 -0.075 -10.311 -9.580 1.00 0.00 O ATOM 183 ND2 ASN A 643 1.722 -9.473 -10.633 1.00 0.00 N ATOM 0 H ASN A 643 2.377 -9.418 -7.825 1.00 0.00 H new ATOM 0 HA ASN A 643 0.699 -7.420 -6.912 1.00 0.00 H new ATOM 0 HB2 ASN A 643 -0.265 -7.573 -9.246 1.00 0.00 H new ATOM 0 HB3 ASN A 643 1.484 -7.473 -9.195 1.00 0.00 H new ATOM 0 HD21 ASN A 643 1.837 -10.313 -11.200 1.00 0.00 H new ATOM 0 HD22 ASN A 643 2.368 -8.691 -10.743 1.00 0.00 H new ATOM 190 N TRP A 644 -0.770 -10.322 -7.008 1.00 0.00 N ATOM 191 CA TRP A 644 -1.995 -11.037 -6.655 1.00 0.00 C ATOM 192 C TRP A 644 -2.631 -10.462 -5.390 1.00 0.00 C ATOM 193 O TRP A 644 -3.844 -10.548 -5.203 1.00 0.00 O ATOM 194 CB TRP A 644 -1.707 -12.528 -6.461 1.00 0.00 C ATOM 195 CG TRP A 644 -0.843 -12.813 -5.273 1.00 0.00 C ATOM 196 CD1 TRP A 644 0.435 -12.385 -5.074 1.00 0.00 C ATOM 197 CD2 TRP A 644 -1.195 -13.585 -4.119 1.00 0.00 C ATOM 198 NE1 TRP A 644 0.902 -12.839 -3.865 1.00 0.00 N ATOM 199 CE2 TRP A 644 -0.080 -13.580 -3.260 1.00 0.00 C ATOM 200 CE3 TRP A 644 -2.344 -14.278 -3.729 1.00 0.00 C ATOM 201 CZ2 TRP A 644 -0.082 -14.242 -2.035 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -2.344 -14.935 -2.512 1.00 0.00 C ATOM 203 CH2 TRP A 644 -1.220 -14.912 -1.678 1.00 0.00 C ATOM 0 H TRP A 644 0.028 -10.925 -7.208 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.699 -10.912 -7.478 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -2.651 -13.062 -6.352 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -1.222 -12.917 -7.356 1.00 0.00 H new ATOM 0 HD1 TRP A 644 0.999 -11.777 -5.766 1.00 0.00 H new ATOM 0 HE1 TRP A 644 1.828 -12.655 -3.480 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -3.216 -14.300 -4.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 0.784 -14.227 -1.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -3.226 -15.475 -2.200 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -1.252 -15.434 -0.733 1.00 0.00 H new ATOM 214 N TRP A 645 -1.807 -9.878 -4.523 1.00 0.00 N ATOM 215 CA TRP A 645 -2.303 -9.295 -3.281 1.00 0.00 C ATOM 216 C TRP A 645 -1.424 -8.136 -2.818 1.00 0.00 C ATOM 217 O TRP A 645 -1.357 -7.837 -1.626 1.00 0.00 O ATOM 218 CB TRP A 645 -2.376 -10.360 -2.185 1.00 0.00 C ATOM 219 CG TRP A 645 -3.622 -10.275 -1.355 1.00 0.00 C ATOM 220 CD1 TRP A 645 -4.490 -9.223 -1.281 1.00 0.00 C ATOM 221 CD2 TRP A 645 -4.139 -11.284 -0.479 1.00 0.00 C ATOM 222 NE1 TRP A 645 -5.514 -9.516 -0.414 1.00 0.00 N ATOM 223 CE2 TRP A 645 -5.321 -10.775 0.091 1.00 0.00 C ATOM 224 CE3 TRP A 645 -3.717 -12.568 -0.122 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -6.085 -11.506 0.998 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -4.476 -13.292 0.779 1.00 0.00 C ATOM 227 CH2 TRP A 645 -5.648 -12.759 1.329 1.00 0.00 C ATOM 0 H TRP A 645 -0.799 -9.797 -4.657 1.00 0.00 H new ATOM 0 HA TRP A 645 -3.303 -8.907 -3.475 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -2.320 -11.347 -2.644 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -1.507 -10.261 -1.534 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -4.386 -8.296 -1.825 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -6.291 -8.897 -0.184 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -2.815 -12.987 -0.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -6.990 -11.098 1.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -4.160 -14.285 1.063 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -6.219 -13.350 2.030 1.00 0.00 H new ATOM 238 N THR A 646 -0.754 -7.481 -3.762 1.00 0.00 N ATOM 239 CA THR A 646 0.110 -6.353 -3.433 1.00 0.00 C ATOM 240 C THR A 646 0.541 -5.603 -4.692 1.00 0.00 C ATOM 241 O THR A 646 1.641 -5.053 -4.753 1.00 0.00 O ATOM 242 CB THR A 646 1.336 -6.833 -2.644 1.00 0.00 C ATOM 243 OG1 THR A 646 1.939 -5.753 -1.955 1.00 0.00 O ATOM 244 CG2 THR A 646 2.405 -7.482 -3.499 1.00 0.00 C ATOM 0 H THR A 646 -0.792 -7.711 -4.755 1.00 0.00 H new ATOM 0 HA THR A 646 -0.458 -5.661 -2.810 1.00 0.00 H new ATOM 0 HB THR A 646 0.949 -7.585 -1.956 1.00 0.00 H new ATOM 0 HG1 THR A 646 2.116 -5.022 -2.583 1.00 0.00 H new ATOM 0 HG21 THR A 646 3.237 -7.793 -2.867 1.00 0.00 H new ATOM 0 HG22 THR A 646 1.988 -8.353 -4.005 1.00 0.00 H new ATOM 0 HG23 THR A 646 2.761 -6.767 -4.241 1.00 0.00 H new ATOM 252 N GLY A 647 -0.334 -5.584 -5.692 1.00 0.00 N ATOM 253 CA GLY A 647 -0.029 -4.897 -6.935 1.00 0.00 C ATOM 254 C GLY A 647 -1.270 -4.345 -7.607 1.00 0.00 C ATOM 255 O GLY A 647 -1.704 -3.233 -7.307 1.00 0.00 O ATOM 0 H GLY A 647 -1.250 -6.032 -5.664 1.00 0.00 H new ATOM 0 HA2 GLY A 647 0.667 -4.082 -6.736 1.00 0.00 H new ATOM 0 HA3 GLY A 647 0.473 -5.586 -7.614 1.00 0.00 H new ATOM 259 N TRP A 648 -1.846 -5.125 -8.516 1.00 0.00 N ATOM 260 CA TRP A 648 -3.048 -4.708 -9.228 1.00 0.00 C ATOM 261 C TRP A 648 -4.229 -4.563 -8.269 1.00 0.00 C ATOM 262 O TRP A 648 -5.196 -3.862 -8.565 1.00 0.00 O ATOM 263 CB TRP A 648 -3.384 -5.706 -10.341 1.00 0.00 C ATOM 264 CG TRP A 648 -3.866 -7.034 -9.839 1.00 0.00 C ATOM 265 CD1 TRP A 648 -3.124 -8.169 -9.680 1.00 0.00 C ATOM 266 CD2 TRP A 648 -5.200 -7.366 -9.437 1.00 0.00 C ATOM 267 NE1 TRP A 648 -3.915 -9.186 -9.203 1.00 0.00 N ATOM 268 CE2 TRP A 648 -5.193 -8.718 -9.045 1.00 0.00 C ATOM 269 CE3 TRP A 648 -6.399 -6.651 -9.370 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -6.338 -9.368 -8.592 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -7.536 -7.298 -8.920 1.00 0.00 C ATOM 272 CH2 TRP A 648 -7.498 -8.644 -8.536 1.00 0.00 C ATOM 0 H TRP A 648 -1.500 -6.048 -8.777 1.00 0.00 H new ATOM 0 HA TRP A 648 -2.854 -3.734 -9.678 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -4.149 -5.273 -10.986 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -2.498 -5.861 -10.957 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -2.070 -8.255 -9.897 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -3.602 -10.135 -9.000 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -6.437 -5.613 -9.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -6.312 -10.406 -8.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -8.468 -6.756 -8.864 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -8.403 -9.121 -8.188 1.00 0.00 H new ATOM 283 N ARG A 649 -4.135 -5.218 -7.114 1.00 0.00 N ATOM 284 CA ARG A 649 -5.178 -5.155 -6.105 1.00 0.00 C ATOM 285 C ARG A 649 -4.964 -3.946 -5.206 1.00 0.00 C ATOM 286 O ARG A 649 -5.883 -3.489 -4.527 1.00 0.00 O ATOM 287 CB ARG A 649 -5.186 -6.435 -5.267 1.00 0.00 C ATOM 288 CG ARG A 649 -6.171 -7.481 -5.761 1.00 0.00 C ATOM 289 CD ARG A 649 -6.017 -8.793 -5.009 1.00 0.00 C ATOM 290 NE ARG A 649 -7.065 -8.977 -4.008 1.00 0.00 N ATOM 291 CZ ARG A 649 -8.290 -9.415 -4.289 1.00 0.00 C ATOM 292 NH1 ARG A 649 -8.627 -9.713 -5.538 1.00 0.00 N ATOM 293 NH2 ARG A 649 -9.182 -9.554 -3.317 1.00 0.00 N ATOM 0 H ARG A 649 -3.339 -5.801 -6.857 1.00 0.00 H new ATOM 0 HA ARG A 649 -6.141 -5.058 -6.606 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -4.184 -6.864 -5.265 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -5.426 -6.181 -4.234 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -7.189 -7.109 -5.641 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -6.018 -7.651 -6.827 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -6.042 -9.622 -5.717 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -5.042 -8.819 -4.522 1.00 0.00 H new ATOM 0 HE ARG A 649 -6.845 -8.757 -3.037 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -7.945 -9.607 -6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -9.568 -10.048 -5.746 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -8.929 -9.325 -2.356 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -10.121 -9.890 -3.531 1.00 0.00 H new ATOM 307 N GLN A 650 -3.736 -3.437 -5.207 1.00 0.00 N ATOM 308 CA GLN A 650 -3.386 -2.287 -4.395 1.00 0.00 C ATOM 309 C GLN A 650 -4.024 -1.014 -4.943 1.00 0.00 C ATOM 310 O GLN A 650 -4.194 -0.033 -4.220 1.00 0.00 O ATOM 311 CB GLN A 650 -1.866 -2.127 -4.330 1.00 0.00 C ATOM 312 CG GLN A 650 -1.243 -2.727 -3.080 1.00 0.00 C ATOM 313 CD GLN A 650 -1.111 -1.721 -1.953 1.00 0.00 C ATOM 314 OE1 GLN A 650 -1.239 -0.515 -2.163 1.00 0.00 O ATOM 315 NE2 GLN A 650 -0.852 -2.215 -0.747 1.00 0.00 N ATOM 0 H GLN A 650 -2.967 -3.808 -5.765 1.00 0.00 H new ATOM 0 HA GLN A 650 -3.770 -2.455 -3.389 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -1.422 -2.596 -5.208 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -1.619 -1.066 -4.376 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -1.851 -3.567 -2.743 1.00 0.00 H new ATOM 0 HG3 GLN A 650 -0.258 -3.124 -3.324 1.00 0.00 H new ATOM 0 HE21 GLN A 650 -0.754 -3.222 -0.619 1.00 0.00 H new ATOM 0 HE22 GLN A 650 -0.751 -1.587 0.050 1.00 0.00 H new ATOM 324 N TRP A 651 -4.374 -1.036 -6.226 1.00 0.00 N ATOM 325 CA TRP A 651 -4.992 0.116 -6.870 1.00 0.00 C ATOM 326 C TRP A 651 -5.831 -0.316 -8.069 1.00 0.00 C ATOM 327 O TRP A 651 -5.609 0.138 -9.192 1.00 0.00 O ATOM 328 CB TRP A 651 -3.921 1.115 -7.311 1.00 0.00 C ATOM 329 CG TRP A 651 -2.832 0.495 -8.131 1.00 0.00 C ATOM 330 CD1 TRP A 651 -2.037 -0.557 -7.777 1.00 0.00 C ATOM 331 CD2 TRP A 651 -2.415 0.889 -9.443 1.00 0.00 C ATOM 332 NE1 TRP A 651 -1.152 -0.841 -8.789 1.00 0.00 N ATOM 333 CE2 TRP A 651 -1.364 0.032 -9.823 1.00 0.00 C ATOM 334 CE3 TRP A 651 -2.829 1.883 -10.335 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -0.723 0.140 -11.054 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -2.192 1.988 -11.557 1.00 0.00 C ATOM 337 CH2 TRP A 651 -1.149 1.121 -11.907 1.00 0.00 C ATOM 0 H TRP A 651 -4.240 -1.840 -6.839 1.00 0.00 H new ATOM 0 HA TRP A 651 -5.650 0.597 -6.146 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -4.392 1.911 -7.888 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -3.482 1.579 -6.428 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -2.095 -1.088 -6.839 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -0.451 -1.582 -8.773 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -3.632 2.556 -10.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 0.082 -0.527 -11.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -2.504 2.752 -12.254 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -0.672 1.229 -12.870 1.00 0.00 H new ATOM 348 N ILE A 652 -6.800 -1.194 -7.824 1.00 0.00 N ATOM 349 CA ILE A 652 -7.673 -1.678 -8.893 1.00 0.00 C ATOM 350 C ILE A 652 -8.539 -0.547 -9.437 1.00 0.00 C ATOM 351 O ILE A 652 -8.628 -0.349 -10.649 1.00 0.00 O ATOM 352 CB ILE A 652 -8.604 -2.823 -8.429 1.00 0.00 C ATOM 353 CG1 ILE A 652 -7.948 -3.660 -7.328 1.00 0.00 C ATOM 354 CG2 ILE A 652 -8.982 -3.704 -9.610 1.00 0.00 C ATOM 355 CD1 ILE A 652 -8.547 -3.431 -5.957 1.00 0.00 C ATOM 0 H ILE A 652 -7.001 -1.583 -6.903 1.00 0.00 H new ATOM 0 HA ILE A 652 -7.012 -2.061 -9.670 1.00 0.00 H new ATOM 0 HB ILE A 652 -9.509 -2.377 -8.016 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -8.038 -4.716 -7.583 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -6.883 -3.430 -7.293 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -9.637 -4.506 -9.271 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -9.499 -3.105 -10.360 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -8.080 -4.133 -10.047 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -8.034 -4.056 -5.227 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -8.433 -2.383 -5.681 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -9.606 -3.689 -5.975 1.00 0.00 H new ATOM 367 N PRO A 653 -9.202 0.206 -8.543 1.00 0.00 N ATOM 368 CA PRO A 653 -10.072 1.307 -8.914 1.00 0.00 C ATOM 369 C PRO A 653 -9.353 2.655 -8.895 1.00 0.00 C ATOM 370 O PRO A 653 -8.991 3.189 -9.943 1.00 0.00 O ATOM 371 CB PRO A 653 -11.155 1.250 -7.829 1.00 0.00 C ATOM 372 CG PRO A 653 -10.547 0.507 -6.669 1.00 0.00 C ATOM 373 CD PRO A 653 -9.174 0.044 -7.089 1.00 0.00 C ATOM 0 HA PRO A 653 -10.452 1.217 -9.932 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -11.462 2.253 -7.532 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -12.046 0.740 -8.195 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -10.481 1.153 -5.793 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -11.169 -0.344 -6.392 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -8.388 0.645 -6.631 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -8.992 -0.992 -6.802 1.00 0.00 H new ATOM 381 N ALA A 654 -9.152 3.202 -7.696 1.00 0.00 N ATOM 382 CA ALA A 654 -8.481 4.489 -7.529 1.00 0.00 C ATOM 383 C ALA A 654 -8.668 5.010 -6.109 1.00 0.00 C ATOM 384 O ALA A 654 -9.706 5.583 -5.780 1.00 0.00 O ATOM 385 CB ALA A 654 -9.007 5.506 -8.535 1.00 0.00 C ATOM 0 H ALA A 654 -9.447 2.769 -6.821 1.00 0.00 H new ATOM 0 HA ALA A 654 -7.416 4.342 -7.710 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -8.494 6.457 -8.393 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -8.826 5.144 -9.547 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -10.078 5.645 -8.385 1.00 0.00 H new ATOM 391 N GLY A 655 -7.659 4.805 -5.270 1.00 0.00 N ATOM 392 CA GLY A 655 -7.738 5.257 -3.894 1.00 0.00 C ATOM 393 C GLY A 655 -8.009 4.122 -2.926 1.00 0.00 C ATOM 394 O GLY A 655 -8.774 4.278 -1.974 1.00 0.00 O ATOM 0 H GLY A 655 -6.789 4.334 -5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -6.803 5.748 -3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -8.528 6.003 -3.805 1.00 0.00 H new ATOM 398 N ILE A 656 -7.379 2.977 -3.169 1.00 0.00 N ATOM 399 CA ILE A 656 -7.551 1.809 -2.312 1.00 0.00 C ATOM 400 C ILE A 656 -6.254 1.449 -1.587 1.00 0.00 C ATOM 401 O ILE A 656 -6.269 1.079 -0.412 1.00 0.00 O ATOM 402 CB ILE A 656 -8.020 0.595 -3.130 1.00 0.00 C ATOM 403 CG1 ILE A 656 -8.427 -0.554 -2.205 1.00 0.00 C ATOM 404 CG2 ILE A 656 -6.921 0.158 -4.080 1.00 0.00 C ATOM 405 CD1 ILE A 656 -9.806 -0.387 -1.606 1.00 0.00 C ATOM 0 H ILE A 656 -6.744 2.833 -3.954 1.00 0.00 H new ATOM 0 HA ILE A 656 -8.309 2.066 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 656 -8.895 0.880 -3.715 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -8.393 -1.489 -2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -7.697 -0.637 -1.400 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -7.260 -0.703 -4.657 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -6.679 0.977 -4.758 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -6.033 -0.114 -3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -10.028 -1.238 -0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -9.839 0.531 -1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -10.546 -0.334 -2.405 1.00 0.00 H new ATOM 417 N GLY A 657 -5.132 1.563 -2.296 1.00 0.00 N ATOM 418 CA GLY A 657 -3.844 1.252 -1.709 1.00 0.00 C ATOM 419 C GLY A 657 -2.798 2.270 -2.100 1.00 0.00 C ATOM 420 O GLY A 657 -2.210 2.932 -1.245 1.00 0.00 O ATOM 0 H GLY A 657 -5.095 1.866 -3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -3.936 1.221 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -3.526 0.260 -2.030 1.00 0.00 H new ATOM 424 N VAL A 658 -2.582 2.411 -3.402 1.00 0.00 N ATOM 425 CA VAL A 658 -1.620 3.373 -3.913 1.00 0.00 C ATOM 426 C VAL A 658 -2.061 4.782 -3.545 1.00 0.00 C ATOM 427 O VAL A 658 -1.256 5.620 -3.141 1.00 0.00 O ATOM 428 CB VAL A 658 -1.471 3.246 -5.444 1.00 0.00 C ATOM 429 CG1 VAL A 658 -2.644 3.896 -6.170 1.00 0.00 C ATOM 430 CG2 VAL A 658 -0.149 3.840 -5.906 1.00 0.00 C ATOM 0 H VAL A 658 -3.061 1.870 -4.122 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.650 3.167 -3.461 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.475 2.185 -5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.510 3.790 -7.246 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.572 3.409 -5.870 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -2.690 4.954 -5.913 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.064 3.740 -6.988 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.109 4.895 -5.635 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.675 3.311 -5.427 1.00 0.00 H new ATOM 440 N THR A 659 -3.361 5.016 -3.669 1.00 0.00 N ATOM 441 CA THR A 659 -3.953 6.300 -3.333 1.00 0.00 C ATOM 442 C THR A 659 -4.887 6.143 -2.133 1.00 0.00 C ATOM 443 O THR A 659 -5.244 7.121 -1.480 1.00 0.00 O ATOM 444 CB THR A 659 -4.715 6.868 -4.534 1.00 0.00 C ATOM 445 OG1 THR A 659 -3.821 7.199 -5.581 1.00 0.00 O ATOM 446 CG2 THR A 659 -5.517 8.111 -4.207 1.00 0.00 C ATOM 0 H THR A 659 -4.030 4.323 -4.004 1.00 0.00 H new ATOM 0 HA THR A 659 -3.158 6.998 -3.072 1.00 0.00 H new ATOM 0 HB THR A 659 -5.406 6.080 -4.834 1.00 0.00 H new ATOM 0 HG1 THR A 659 -4.325 7.559 -6.340 1.00 0.00 H new ATOM 0 HG21 THR A 659 -6.031 8.459 -5.103 1.00 0.00 H new ATOM 0 HG22 THR A 659 -6.251 7.878 -3.435 1.00 0.00 H new ATOM 0 HG23 THR A 659 -4.847 8.892 -3.847 1.00 0.00 H new ATOM 454 N GLY A 660 -5.280 4.902 -1.849 1.00 0.00 N ATOM 455 CA GLY A 660 -6.162 4.638 -0.731 1.00 0.00 C ATOM 456 C GLY A 660 -5.421 4.561 0.593 1.00 0.00 C ATOM 457 O GLY A 660 -5.844 5.155 1.584 1.00 0.00 O ATOM 0 H GLY A 660 -5.000 4.075 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -6.917 5.422 -0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -6.689 3.700 -0.903 1.00 0.00 H new ATOM 461 N VAL A 661 -4.311 3.829 0.605 1.00 0.00 N ATOM 462 CA VAL A 661 -3.501 3.678 1.809 1.00 0.00 C ATOM 463 C VAL A 661 -2.568 4.866 1.979 1.00 0.00 C ATOM 464 O VAL A 661 -2.636 5.592 2.969 1.00 0.00 O ATOM 465 CB VAL A 661 -2.678 2.372 1.785 1.00 0.00 C ATOM 466 CG1 VAL A 661 -1.735 2.301 2.978 1.00 0.00 C ATOM 467 CG2 VAL A 661 -3.600 1.163 1.761 1.00 0.00 C ATOM 0 H VAL A 661 -3.951 3.330 -0.208 1.00 0.00 H new ATOM 0 HA VAL A 661 -4.187 3.633 2.655 1.00 0.00 H new ATOM 0 HB VAL A 661 -2.075 2.367 0.877 1.00 0.00 H new ATOM 0 HG11 VAL A 661 -1.167 1.372 2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -1.049 3.147 2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -2.313 2.333 3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -3.004 0.251 1.744 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -4.230 1.168 2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -4.228 1.202 0.871 1.00 0.00 H new ATOM 477 N VAL A 662 -1.696 5.052 0.991 1.00 0.00 N ATOM 478 CA VAL A 662 -0.735 6.146 0.995 1.00 0.00 C ATOM 479 C VAL A 662 -1.375 7.444 1.472 1.00 0.00 C ATOM 480 O VAL A 662 -0.722 8.282 2.087 1.00 0.00 O ATOM 481 CB VAL A 662 -0.158 6.359 -0.417 1.00 0.00 C ATOM 482 CG1 VAL A 662 0.642 7.657 -0.495 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.702 5.173 -0.825 1.00 0.00 C ATOM 0 H VAL A 662 -1.638 4.450 0.170 1.00 0.00 H new ATOM 0 HA VAL A 662 0.066 5.875 1.683 1.00 0.00 H new ATOM 0 HB VAL A 662 -0.992 6.438 -1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 662 1.037 7.781 -1.503 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.006 8.499 -0.253 1.00 0.00 H new ATOM 0 HG13 VAL A 662 1.467 7.619 0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 662 1.102 5.340 -1.825 1.00 0.00 H new ATOM 0 HG22 VAL A 662 1.525 5.061 -0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 662 0.096 4.267 -0.823 1.00 0.00 H new ATOM 493 N ILE A 663 -2.651 7.604 1.167 1.00 0.00 N ATOM 494 CA ILE A 663 -3.381 8.801 1.545 1.00 0.00 C ATOM 495 C ILE A 663 -3.813 8.759 3.009 1.00 0.00 C ATOM 496 O ILE A 663 -3.842 9.785 3.685 1.00 0.00 O ATOM 497 CB ILE A 663 -4.604 8.989 0.625 1.00 0.00 C ATOM 498 CG1 ILE A 663 -4.890 10.476 0.413 1.00 0.00 C ATOM 499 CG2 ILE A 663 -5.834 8.276 1.175 1.00 0.00 C ATOM 500 CD1 ILE A 663 -5.327 11.193 1.672 1.00 0.00 C ATOM 0 H ILE A 663 -3.205 6.916 0.656 1.00 0.00 H new ATOM 0 HA ILE A 663 -2.712 9.653 1.426 1.00 0.00 H new ATOM 0 HB ILE A 663 -4.368 8.538 -0.339 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -3.994 10.958 0.023 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -5.666 10.584 -0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -6.676 8.431 0.500 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.628 7.209 1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -6.078 8.678 2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -5.512 12.243 1.447 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -6.241 10.737 2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -4.543 11.116 2.425 1.00 0.00 H new ATOM 512 N ALA A 664 -4.147 7.567 3.490 1.00 0.00 N ATOM 513 CA ALA A 664 -4.575 7.395 4.873 1.00 0.00 C ATOM 514 C ALA A 664 -3.381 7.319 5.821 1.00 0.00 C ATOM 515 O ALA A 664 -3.488 7.676 6.994 1.00 0.00 O ATOM 516 CB ALA A 664 -5.434 6.146 5.005 1.00 0.00 C ATOM 0 H ALA A 664 -4.130 6.706 2.943 1.00 0.00 H new ATOM 0 HA ALA A 664 -5.167 8.267 5.152 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -5.748 6.028 6.042 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -6.314 6.240 4.368 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -4.857 5.273 4.699 1.00 0.00 H new ATOM 522 N VAL A 665 -2.243 6.860 5.307 1.00 0.00 N ATOM 523 CA VAL A 665 -1.035 6.747 6.105 1.00 0.00 C ATOM 524 C VAL A 665 -0.297 8.079 6.131 1.00 0.00 C ATOM 525 O VAL A 665 0.324 8.445 7.128 1.00 0.00 O ATOM 526 CB VAL A 665 -0.111 5.637 5.558 1.00 0.00 C ATOM 527 CG1 VAL A 665 0.020 5.730 4.044 1.00 0.00 C ATOM 528 CG2 VAL A 665 1.253 5.702 6.218 1.00 0.00 C ATOM 0 H VAL A 665 -2.137 6.561 4.338 1.00 0.00 H new ATOM 0 HA VAL A 665 -1.323 6.479 7.122 1.00 0.00 H new ATOM 0 HB VAL A 665 -0.564 4.675 5.798 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.676 4.937 3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.963 5.622 3.586 1.00 0.00 H new ATOM 0 HG13 VAL A 665 0.441 6.698 3.774 1.00 0.00 H new ATOM 0 HG21 VAL A 665 1.888 4.912 5.819 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.709 6.671 6.016 1.00 0.00 H new ATOM 0 HG23 VAL A 665 1.143 5.570 7.294 1.00 0.00 H new ATOM 538 N ILE A 666 -0.386 8.799 5.022 1.00 0.00 N ATOM 539 CA ILE A 666 0.249 10.094 4.887 1.00 0.00 C ATOM 540 C ILE A 666 -0.628 11.173 5.500 1.00 0.00 C ATOM 541 O ILE A 666 -0.135 12.124 6.098 1.00 0.00 O ATOM 542 CB ILE A 666 0.484 10.421 3.404 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.561 9.503 2.820 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.871 11.882 3.222 1.00 0.00 C ATOM 545 CD1 ILE A 666 2.939 9.740 3.398 1.00 0.00 C ATOM 0 H ILE A 666 -0.900 8.499 4.194 1.00 0.00 H new ATOM 0 HA ILE A 666 1.206 10.062 5.407 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.449 10.250 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 666 1.276 8.466 2.996 1.00 0.00 H new ATOM 0 HG13 ILE A 666 1.600 9.644 1.740 1.00 0.00 H new ATOM 0 HG21 ILE A 666 1.032 12.087 2.164 1.00 0.00 H new ATOM 0 HG22 ILE A 666 0.071 12.520 3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.788 12.087 3.774 1.00 0.00 H new ATOM 0 HD11 ILE A 666 3.650 9.054 2.937 1.00 0.00 H new ATOM 0 HD12 ILE A 666 3.245 10.767 3.199 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.916 9.570 4.474 1.00 0.00 H new ATOM 557 N ALA A 667 -1.936 11.012 5.338 1.00 0.00 N ATOM 558 CA ALA A 667 -2.904 11.964 5.864 1.00 0.00 C ATOM 559 C ALA A 667 -2.530 12.418 7.271 1.00 0.00 C ATOM 560 O ALA A 667 -2.799 13.554 7.656 1.00 0.00 O ATOM 561 CB ALA A 667 -4.290 11.349 5.848 1.00 0.00 C ATOM 0 H ALA A 667 -2.352 10.224 4.842 1.00 0.00 H new ATOM 0 HA ALA A 667 -2.899 12.847 5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -5.011 12.065 6.243 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.561 11.088 4.825 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -4.297 10.451 6.465 1.00 0.00 H new ATOM 567 N LEU A 668 -1.903 11.525 8.031 1.00 0.00 N ATOM 568 CA LEU A 668 -1.486 11.837 9.384 1.00 0.00 C ATOM 569 C LEU A 668 -0.131 12.537 9.387 1.00 0.00 C ATOM 570 O LEU A 668 -0.020 13.694 9.793 1.00 0.00 O ATOM 571 CB LEU A 668 -1.406 10.556 10.209 1.00 0.00 C ATOM 572 CG LEU A 668 -0.901 10.742 11.638 1.00 0.00 C ATOM 573 CD1 LEU A 668 -1.405 12.059 12.211 1.00 0.00 C ATOM 574 CD2 LEU A 668 -1.340 9.572 12.503 1.00 0.00 C ATOM 0 H LEU A 668 -1.674 10.579 7.727 1.00 0.00 H new ATOM 0 HA LEU A 668 -2.223 12.509 9.824 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -2.396 10.102 10.245 1.00 0.00 H new ATOM 0 HB3 LEU A 668 -0.751 9.851 9.697 1.00 0.00 H new ATOM 0 HG LEU A 668 0.189 10.772 11.627 1.00 0.00 H new ATOM 0 HD11 LEU A 668 -1.037 12.177 13.230 1.00 0.00 H new ATOM 0 HD12 LEU A 668 -1.045 12.884 11.597 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -2.495 12.060 12.217 1.00 0.00 H new ATOM 0 HD21 LEU A 668 -0.975 9.714 13.520 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -2.428 9.515 12.513 1.00 0.00 H new ATOM 0 HD23 LEU A 668 -0.932 8.646 12.097 1.00 0.00 H new ATOM 586 N PHE A 669 0.896 11.832 8.921 1.00 0.00 N ATOM 587 CA PHE A 669 2.242 12.394 8.859 1.00 0.00 C ATOM 588 C PHE A 669 2.220 13.725 8.125 1.00 0.00 C ATOM 589 O PHE A 669 3.030 14.610 8.393 1.00 0.00 O ATOM 590 CB PHE A 669 3.190 11.418 8.157 1.00 0.00 C ATOM 591 CG PHE A 669 4.466 11.173 8.912 1.00 0.00 C ATOM 592 CD1 PHE A 669 5.483 12.113 8.903 1.00 0.00 C ATOM 593 CD2 PHE A 669 4.646 10.001 9.629 1.00 0.00 C ATOM 594 CE1 PHE A 669 6.658 11.889 9.597 1.00 0.00 C ATOM 595 CE2 PHE A 669 5.819 9.772 10.324 1.00 0.00 C ATOM 596 CZ PHE A 669 6.826 10.717 10.308 1.00 0.00 C ATOM 0 H PHE A 669 0.823 10.873 8.582 1.00 0.00 H new ATOM 0 HA PHE A 669 2.601 12.560 9.875 1.00 0.00 H new ATOM 0 HB2 PHE A 669 2.676 10.468 8.009 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.432 11.807 7.168 1.00 0.00 H new ATOM 0 HD1 PHE A 669 5.357 13.031 8.348 1.00 0.00 H new ATOM 0 HD2 PHE A 669 3.862 9.259 9.645 1.00 0.00 H new ATOM 0 HE1 PHE A 669 7.444 12.630 9.583 1.00 0.00 H new ATOM 0 HE2 PHE A 669 5.948 8.855 10.879 1.00 0.00 H new ATOM 0 HZ PHE A 669 7.743 10.540 10.850 1.00 0.00 H new ATOM 606 N ALA A 670 1.275 13.854 7.206 1.00 0.00 N ATOM 607 CA ALA A 670 1.119 15.067 6.427 1.00 0.00 C ATOM 608 C ALA A 670 0.710 16.242 7.312 1.00 0.00 C ATOM 609 O ALA A 670 0.903 17.396 6.941 1.00 0.00 O ATOM 610 CB ALA A 670 0.098 14.848 5.318 1.00 0.00 C ATOM 0 H ALA A 670 0.599 13.123 6.982 1.00 0.00 H new ATOM 0 HA ALA A 670 2.081 15.311 5.977 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -0.012 15.765 4.739 1.00 0.00 H new ATOM 0 HB2 ALA A 670 0.437 14.044 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -0.863 14.578 5.756 1.00 0.00 H new ATOM 616 N ILE A 671 0.139 15.946 8.481 1.00 0.00 N ATOM 617 CA ILE A 671 -0.297 16.991 9.401 1.00 0.00 C ATOM 618 C ILE A 671 0.855 17.545 10.216 1.00 0.00 C ATOM 619 O ILE A 671 0.903 18.737 10.515 1.00 0.00 O ATOM 620 CB ILE A 671 -1.361 16.472 10.377 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.409 15.635 9.643 1.00 0.00 C ATOM 622 CG2 ILE A 671 -2.011 17.633 11.110 1.00 0.00 C ATOM 623 CD1 ILE A 671 -3.513 15.122 10.542 1.00 0.00 C ATOM 0 H ILE A 671 -0.031 14.995 8.809 1.00 0.00 H new ATOM 0 HA ILE A 671 -0.716 17.781 8.778 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.875 15.829 11.111 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -2.850 16.236 8.847 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -1.916 14.787 9.167 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.764 17.252 11.800 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -1.252 18.181 11.668 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -2.484 18.300 10.389 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -4.219 14.537 9.953 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -3.084 14.494 11.323 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -4.032 15.965 10.998 1.00 0.00 H new ATOM 635 N ALA A 672 1.774 16.675 10.580 1.00 0.00 N ATOM 636 CA ALA A 672 2.924 17.073 11.370 1.00 0.00 C ATOM 637 C ALA A 672 3.823 18.005 10.576 1.00 0.00 C ATOM 638 O ALA A 672 4.513 18.859 11.132 1.00 0.00 O ATOM 639 CB ALA A 672 3.681 15.841 11.798 1.00 0.00 C ATOM 0 H ALA A 672 1.748 15.684 10.341 1.00 0.00 H new ATOM 0 HA ALA A 672 2.584 17.612 12.254 1.00 0.00 H new ATOM 0 HB1 ALA A 672 4.547 16.134 12.392 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.030 15.203 12.396 1.00 0.00 H new ATOM 0 HB3 ALA A 672 4.015 15.294 10.916 1.00 0.00 H new ATOM 645 N LYS A 673 3.801 17.827 9.267 1.00 0.00 N ATOM 646 CA LYS A 673 4.597 18.642 8.365 1.00 0.00 C ATOM 647 C LYS A 673 3.820 19.877 7.918 1.00 0.00 C ATOM 648 O LYS A 673 4.405 20.840 7.423 1.00 0.00 O ATOM 649 CB LYS A 673 5.032 17.829 7.147 1.00 0.00 C ATOM 650 CG LYS A 673 4.077 16.709 6.781 1.00 0.00 C ATOM 651 CD LYS A 673 4.132 16.417 5.300 1.00 0.00 C ATOM 652 CE LYS A 673 2.995 17.094 4.551 1.00 0.00 C ATOM 653 NZ LYS A 673 3.462 17.729 3.288 1.00 0.00 N ATOM 0 H LYS A 673 3.235 17.118 8.801 1.00 0.00 H new ATOM 0 HA LYS A 673 5.486 18.969 8.905 1.00 0.00 H new ATOM 0 HB2 LYS A 673 5.135 18.499 6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 673 6.017 17.404 7.339 1.00 0.00 H new ATOM 0 HG2 LYS A 673 4.332 15.810 7.343 1.00 0.00 H new ATOM 0 HG3 LYS A 673 3.061 16.985 7.064 1.00 0.00 H new ATOM 0 HD2 LYS A 673 5.086 16.757 4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 673 4.083 15.340 5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 673 2.222 16.360 4.324 1.00 0.00 H new ATOM 0 HE3 LYS A 673 2.539 17.850 5.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 2.657 18.179 2.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 4.181 18.448 3.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 3.874 17.004 2.667 1.00 0.00 H new ATOM 667 N PHE A 674 2.498 19.843 8.087 1.00 0.00 N ATOM 668 CA PHE A 674 1.658 20.966 7.686 1.00 0.00 C ATOM 669 C PHE A 674 1.301 21.849 8.875 1.00 0.00 C ATOM 670 O PHE A 674 1.144 23.061 8.731 1.00 0.00 O ATOM 671 CB PHE A 674 0.381 20.460 7.017 1.00 0.00 C ATOM 672 CG PHE A 674 0.068 21.153 5.724 1.00 0.00 C ATOM 673 CD1 PHE A 674 -0.637 22.345 5.718 1.00 0.00 C ATOM 674 CD2 PHE A 674 0.478 20.611 4.516 1.00 0.00 C ATOM 675 CE1 PHE A 674 -0.929 22.986 4.530 1.00 0.00 C ATOM 676 CE2 PHE A 674 0.190 21.248 3.324 1.00 0.00 C ATOM 677 CZ PHE A 674 -0.515 22.437 3.331 1.00 0.00 C ATOM 0 H PHE A 674 1.992 19.057 8.495 1.00 0.00 H new ATOM 0 HA PHE A 674 2.227 21.566 6.976 1.00 0.00 H new ATOM 0 HB2 PHE A 674 0.476 19.390 6.833 1.00 0.00 H new ATOM 0 HB3 PHE A 674 -0.456 20.592 7.703 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -0.962 22.778 6.652 1.00 0.00 H new ATOM 0 HD2 PHE A 674 1.028 19.682 4.506 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -1.480 23.915 4.538 1.00 0.00 H new ATOM 0 HE2 PHE A 674 0.515 20.818 2.388 1.00 0.00 H new ATOM 0 HZ PHE A 674 -0.742 22.936 2.401 1.00 0.00 H new ATOM 687 N VAL A 675 1.167 21.241 10.047 1.00 0.00 N ATOM 688 CA VAL A 675 0.822 21.989 11.249 1.00 0.00 C ATOM 689 C VAL A 675 2.072 22.464 11.989 1.00 0.00 C ATOM 690 O VAL A 675 1.977 23.077 13.053 1.00 0.00 O ATOM 691 CB VAL A 675 -0.046 21.146 12.205 1.00 0.00 C ATOM 692 CG1 VAL A 675 -0.482 21.969 13.408 1.00 0.00 C ATOM 693 CG2 VAL A 675 -1.256 20.586 11.471 1.00 0.00 C ATOM 0 H VAL A 675 1.291 20.239 10.191 1.00 0.00 H new ATOM 0 HA VAL A 675 0.251 22.859 10.925 1.00 0.00 H new ATOM 0 HB VAL A 675 0.555 20.312 12.566 1.00 0.00 H new ATOM 0 HG11 VAL A 675 -1.093 21.353 14.068 1.00 0.00 H new ATOM 0 HG12 VAL A 675 0.398 22.318 13.949 1.00 0.00 H new ATOM 0 HG13 VAL A 675 -1.064 22.827 13.070 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -1.858 19.994 12.160 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -1.856 21.407 11.079 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -0.922 19.955 10.647 1.00 0.00 H new ATOM 703 N PHE A 676 3.242 22.181 11.423 1.00 0.00 N ATOM 704 CA PHE A 676 4.502 22.584 12.036 1.00 0.00 C ATOM 705 C PHE A 676 5.470 23.120 10.986 1.00 0.00 C ATOM 706 O PHE A 676 6.174 24.108 11.281 1.00 0.00 O ATOM 707 CB PHE A 676 5.134 21.403 12.775 1.00 0.00 C ATOM 708 CG PHE A 676 4.190 20.711 13.717 1.00 0.00 C ATOM 709 CD1 PHE A 676 3.118 19.979 13.232 1.00 0.00 C ATOM 710 CD2 PHE A 676 4.377 20.790 15.088 1.00 0.00 C ATOM 711 CE1 PHE A 676 2.249 19.340 14.096 1.00 0.00 C ATOM 712 CE2 PHE A 676 3.512 20.154 15.957 1.00 0.00 C ATOM 713 CZ PHE A 676 2.446 19.428 15.461 1.00 0.00 C ATOM 714 OXT PHE A 676 5.516 22.546 9.877 1.00 0.00 O ATOM 0 H PHE A 676 3.343 21.675 10.543 1.00 0.00 H new ATOM 0 HA PHE A 676 4.292 23.380 12.751 1.00 0.00 H new ATOM 0 HB2 PHE A 676 5.500 20.681 12.045 1.00 0.00 H new ATOM 0 HB3 PHE A 676 6.000 21.756 13.335 1.00 0.00 H new ATOM 0 HD1 PHE A 676 2.960 19.907 12.166 1.00 0.00 H new ATOM 0 HD2 PHE A 676 5.209 21.355 15.481 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.417 18.773 13.705 1.00 0.00 H new ATOM 0 HE2 PHE A 676 3.669 20.224 17.023 1.00 0.00 H new ATOM 0 HZ PHE A 676 1.768 18.930 16.139 1.00 0.00 H new TER 724 PHE A 676