USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=4 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 Set 1.1: A 646 THR OG1 : rot -52:sc= 0.243 USER MOD Set 1.2: A 650 GLN : amide:sc= -0.187 K(o=0.057,f=-1.2!) USER MOD Single : A 631 SER OG : rot 180:sc= 0 USER MOD Single : A 633 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.468 USER MOD Single : A 638 GLN : amide:sc= -0.227 X(o=-0.23,f=0) USER MOD Single : A 641 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 643 ASN : amide:sc= -1.35 K(o=-1.4,f=-4.6!) USER MOD Single : A 659 THR OG1 : rot 180:sc=-0.00729 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 8.280 -25.295 -4.408 1.00 0.00 N ATOM 2 CA GLY A 630 8.134 -23.879 -3.973 1.00 0.00 C ATOM 3 C GLY A 630 9.447 -23.273 -3.516 1.00 0.00 C ATOM 4 O GLY A 630 10.473 -23.952 -3.483 1.00 0.00 O ATOM 0 HA2 GLY A 630 7.733 -23.289 -4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 630 7.410 -23.825 -3.160 1.00 0.00 H new ATOM 10 N SER A 631 9.414 -21.992 -3.163 1.00 0.00 N ATOM 11 CA SER A 631 10.609 -21.295 -2.705 1.00 0.00 C ATOM 12 C SER A 631 10.493 -20.934 -1.227 1.00 0.00 C ATOM 13 O SER A 631 11.437 -21.119 -0.459 1.00 0.00 O ATOM 14 CB SER A 631 10.840 -20.031 -3.536 1.00 0.00 C ATOM 15 OG SER A 631 11.868 -20.229 -4.492 1.00 0.00 O ATOM 0 H SER A 631 8.572 -21.416 -3.186 1.00 0.00 H new ATOM 0 HA SER A 631 11.461 -21.963 -2.832 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.916 -19.752 -4.043 1.00 0.00 H new ATOM 0 HB3 SER A 631 11.105 -19.203 -2.878 1.00 0.00 H new ATOM 0 HG SER A 631 11.995 -19.407 -5.011 1.00 0.00 H new ATOM 21 N ASP A 632 9.330 -20.422 -0.834 1.00 0.00 N ATOM 22 CA ASP A 632 9.100 -20.043 0.553 1.00 0.00 C ATOM 23 C ASP A 632 7.710 -20.477 1.024 1.00 0.00 C ATOM 24 O ASP A 632 7.499 -21.639 1.370 1.00 0.00 O ATOM 25 CB ASP A 632 9.293 -18.536 0.736 1.00 0.00 C ATOM 26 CG ASP A 632 9.076 -18.093 2.170 1.00 0.00 C ATOM 27 OD1 ASP A 632 10.050 -18.112 2.951 1.00 0.00 O ATOM 28 OD2 ASP A 632 7.932 -17.726 2.511 1.00 0.00 O ATOM 0 H ASP A 632 8.537 -20.261 -1.455 1.00 0.00 H new ATOM 0 HA ASP A 632 9.834 -20.561 1.170 1.00 0.00 H new ATOM 0 HB2 ASP A 632 10.300 -18.261 0.423 1.00 0.00 H new ATOM 0 HB3 ASP A 632 8.600 -18.002 0.085 1.00 0.00 H new ATOM 33 N LYS A 633 6.772 -19.539 1.039 1.00 0.00 N ATOM 34 CA LYS A 633 5.404 -19.815 1.471 1.00 0.00 C ATOM 35 C LYS A 633 4.827 -21.028 0.748 1.00 0.00 C ATOM 36 O LYS A 633 4.157 -21.863 1.356 1.00 0.00 O ATOM 37 CB LYS A 633 4.517 -18.594 1.223 1.00 0.00 C ATOM 38 CG LYS A 633 4.576 -18.080 -0.206 1.00 0.00 C ATOM 39 CD LYS A 633 4.015 -16.671 -0.313 1.00 0.00 C ATOM 40 CE LYS A 633 4.893 -15.664 0.414 1.00 0.00 C ATOM 41 NZ LYS A 633 4.100 -14.794 1.326 1.00 0.00 N ATOM 0 H LYS A 633 6.933 -18.573 0.755 1.00 0.00 H new ATOM 0 HA LYS A 633 5.429 -20.035 2.538 1.00 0.00 H new ATOM 0 HB2 LYS A 633 3.486 -18.849 1.466 1.00 0.00 H new ATOM 0 HB3 LYS A 633 4.816 -17.794 1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 633 5.609 -18.089 -0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 633 4.013 -18.748 -0.858 1.00 0.00 H new ATOM 0 HD2 LYS A 633 3.931 -16.391 -1.363 1.00 0.00 H new ATOM 0 HD3 LYS A 633 3.009 -16.646 0.105 1.00 0.00 H new ATOM 0 HE2 LYS A 633 5.654 -16.193 0.987 1.00 0.00 H new ATOM 0 HE3 LYS A 633 5.416 -15.045 -0.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 4.734 -14.122 1.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 3.390 -14.270 0.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 3.621 -15.382 2.038 1.00 0.00 H new ATOM 55 N THR A 634 5.092 -21.122 -0.551 1.00 0.00 N ATOM 56 CA THR A 634 4.596 -22.244 -1.349 1.00 0.00 C ATOM 57 C THR A 634 5.177 -22.249 -2.752 1.00 0.00 C ATOM 58 O THR A 634 5.275 -23.291 -3.399 1.00 0.00 O ATOM 59 CB THR A 634 3.064 -22.236 -1.409 1.00 0.00 C ATOM 60 OG1 THR A 634 2.542 -21.036 -0.862 1.00 0.00 O ATOM 61 CG2 THR A 634 2.432 -23.399 -0.672 1.00 0.00 C ATOM 0 H THR A 634 5.643 -20.441 -1.073 1.00 0.00 H new ATOM 0 HA THR A 634 4.926 -23.157 -0.853 1.00 0.00 H new ATOM 0 HB THR A 634 2.816 -22.321 -2.467 1.00 0.00 H new ATOM 0 HG1 THR A 634 1.563 -21.052 -0.912 1.00 0.00 H new ATOM 0 HG21 THR A 634 1.347 -23.335 -0.753 1.00 0.00 H new ATOM 0 HG22 THR A 634 2.774 -24.337 -1.111 1.00 0.00 H new ATOM 0 HG23 THR A 634 2.720 -23.364 0.379 1.00 0.00 H new ATOM 69 N LEU A 635 5.566 -21.082 -3.200 1.00 0.00 N ATOM 70 CA LEU A 635 6.158 -20.914 -4.522 1.00 0.00 C ATOM 71 C LEU A 635 6.420 -19.445 -4.823 1.00 0.00 C ATOM 72 O LEU A 635 7.545 -19.065 -5.148 1.00 0.00 O ATOM 73 CB LEU A 635 5.267 -21.540 -5.606 1.00 0.00 C ATOM 74 CG LEU A 635 5.575 -21.123 -7.052 1.00 0.00 C ATOM 75 CD1 LEU A 635 5.026 -19.733 -7.346 1.00 0.00 C ATOM 76 CD2 LEU A 635 7.075 -21.175 -7.323 1.00 0.00 C ATOM 0 H LEU A 635 5.485 -20.216 -2.666 1.00 0.00 H new ATOM 0 HA LEU A 635 7.116 -21.435 -4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 635 5.350 -22.625 -5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 635 4.230 -21.285 -5.388 1.00 0.00 H new ATOM 0 HG LEU A 635 5.082 -21.831 -7.718 1.00 0.00 H new ATOM 0 HD11 LEU A 635 5.257 -19.461 -8.376 1.00 0.00 H new ATOM 0 HD12 LEU A 635 3.945 -19.731 -7.204 1.00 0.00 H new ATOM 0 HD13 LEU A 635 5.482 -19.011 -6.669 1.00 0.00 H new ATOM 0 HD21 LEU A 635 7.269 -20.876 -8.353 1.00 0.00 H new ATOM 0 HD22 LEU A 635 7.591 -20.496 -6.644 1.00 0.00 H new ATOM 0 HD23 LEU A 635 7.438 -22.191 -7.166 1.00 0.00 H new ATOM 88 N PRO A 636 5.397 -18.587 -4.702 1.00 0.00 N ATOM 89 CA PRO A 636 5.564 -17.158 -4.949 1.00 0.00 C ATOM 90 C PRO A 636 6.675 -16.593 -4.078 1.00 0.00 C ATOM 91 O PRO A 636 7.296 -15.584 -4.413 1.00 0.00 O ATOM 92 CB PRO A 636 4.214 -16.551 -4.562 1.00 0.00 C ATOM 93 CG PRO A 636 3.244 -17.684 -4.589 1.00 0.00 C ATOM 94 CD PRO A 636 4.028 -18.930 -4.288 1.00 0.00 C ATOM 0 HA PRO A 636 5.840 -16.940 -5.981 1.00 0.00 H new ATOM 0 HB2 PRO A 636 4.258 -16.096 -3.573 1.00 0.00 H new ATOM 0 HB3 PRO A 636 3.921 -15.767 -5.261 1.00 0.00 H new ATOM 0 HG2 PRO A 636 2.455 -17.536 -3.852 1.00 0.00 H new ATOM 0 HG3 PRO A 636 2.761 -17.757 -5.563 1.00 0.00 H new ATOM 0 HD2 PRO A 636 3.982 -19.187 -3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 636 3.645 -19.788 -4.841 1.00 0.00 H new ATOM 102 N ASP A 637 6.917 -17.281 -2.959 1.00 0.00 N ATOM 103 CA ASP A 637 7.953 -16.908 -1.996 1.00 0.00 C ATOM 104 C ASP A 637 8.208 -15.406 -1.964 1.00 0.00 C ATOM 105 O ASP A 637 9.346 -14.954 -1.842 1.00 0.00 O ATOM 106 CB ASP A 637 9.238 -17.675 -2.296 1.00 0.00 C ATOM 107 CG ASP A 637 10.041 -17.065 -3.431 1.00 0.00 C ATOM 108 OD1 ASP A 637 11.102 -16.467 -3.154 1.00 0.00 O ATOM 109 OD2 ASP A 637 9.609 -17.186 -4.597 1.00 0.00 O ATOM 0 H ASP A 637 6.396 -18.117 -2.695 1.00 0.00 H new ATOM 0 HA ASP A 637 7.595 -17.180 -1.003 1.00 0.00 H new ATOM 0 HB2 ASP A 637 9.854 -17.706 -1.398 1.00 0.00 H new ATOM 0 HB3 ASP A 637 8.989 -18.706 -2.547 1.00 0.00 H new ATOM 114 N GLN A 638 7.127 -14.651 -2.062 1.00 0.00 N ATOM 115 CA GLN A 638 7.183 -13.192 -2.035 1.00 0.00 C ATOM 116 C GLN A 638 8.355 -12.650 -2.855 1.00 0.00 C ATOM 117 O GLN A 638 9.476 -12.538 -2.361 1.00 0.00 O ATOM 118 CB GLN A 638 7.274 -12.702 -0.589 1.00 0.00 C ATOM 119 CG GLN A 638 8.411 -13.327 0.207 1.00 0.00 C ATOM 120 CD GLN A 638 8.522 -12.758 1.608 1.00 0.00 C ATOM 121 OE1 GLN A 638 8.561 -13.499 2.590 1.00 0.00 O ATOM 122 NE2 GLN A 638 8.573 -11.435 1.707 1.00 0.00 N ATOM 0 H GLN A 638 6.185 -15.028 -2.163 1.00 0.00 H new ATOM 0 HA GLN A 638 6.267 -12.815 -2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 638 7.398 -11.619 -0.590 1.00 0.00 H new ATOM 0 HB3 GLN A 638 6.331 -12.914 -0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 638 8.258 -14.405 0.267 1.00 0.00 H new ATOM 0 HG3 GLN A 638 9.351 -13.167 -0.322 1.00 0.00 H new ATOM 0 HE21 GLN A 638 8.538 -10.859 0.866 1.00 0.00 H new ATOM 0 HE22 GLN A 638 8.648 -10.995 2.624 1.00 0.00 H new ATOM 131 N GLY A 639 8.084 -12.315 -4.111 1.00 0.00 N ATOM 132 CA GLY A 639 9.120 -11.788 -4.978 1.00 0.00 C ATOM 133 C GLY A 639 8.783 -11.954 -6.446 1.00 0.00 C ATOM 134 O GLY A 639 9.147 -11.119 -7.273 1.00 0.00 O ATOM 0 H GLY A 639 7.164 -12.399 -4.544 1.00 0.00 H new ATOM 0 HA2 GLY A 639 9.270 -10.731 -4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 639 10.061 -12.294 -4.764 1.00 0.00 H new ATOM 138 N ASP A 640 8.084 -13.037 -6.767 1.00 0.00 N ATOM 139 CA ASP A 640 7.695 -13.316 -8.144 1.00 0.00 C ATOM 140 C ASP A 640 6.184 -13.192 -8.323 1.00 0.00 C ATOM 141 O ASP A 640 5.699 -12.971 -9.432 1.00 0.00 O ATOM 142 CB ASP A 640 8.155 -14.716 -8.553 1.00 0.00 C ATOM 143 CG ASP A 640 9.565 -14.721 -9.110 1.00 0.00 C ATOM 144 OD1 ASP A 640 9.769 -15.290 -10.203 1.00 0.00 O ATOM 145 OD2 ASP A 640 10.465 -14.156 -8.454 1.00 0.00 O ATOM 0 H ASP A 640 7.775 -13.736 -6.092 1.00 0.00 H new ATOM 0 HA ASP A 640 8.179 -12.579 -8.786 1.00 0.00 H new ATOM 0 HB2 ASP A 640 8.106 -15.378 -7.689 1.00 0.00 H new ATOM 0 HB3 ASP A 640 7.470 -15.117 -9.301 1.00 0.00 H new ATOM 150 N ASN A 641 5.441 -13.336 -7.227 1.00 0.00 N ATOM 151 CA ASN A 641 3.989 -13.240 -7.277 1.00 0.00 C ATOM 152 C ASN A 641 3.419 -12.664 -5.981 1.00 0.00 C ATOM 153 O ASN A 641 2.236 -12.833 -5.690 1.00 0.00 O ATOM 154 CB ASN A 641 3.378 -14.616 -7.549 1.00 0.00 C ATOM 155 CG ASN A 641 3.075 -14.834 -9.018 1.00 0.00 C ATOM 156 OD1 ASN A 641 3.707 -15.660 -9.678 1.00 0.00 O ATOM 157 ND2 ASN A 641 2.105 -14.093 -9.540 1.00 0.00 N ATOM 0 H ASN A 641 5.822 -13.519 -6.298 1.00 0.00 H new ATOM 0 HA ASN A 641 3.730 -12.561 -8.089 1.00 0.00 H new ATOM 0 HB2 ASN A 641 4.064 -15.390 -7.204 1.00 0.00 H new ATOM 0 HB3 ASN A 641 2.460 -14.723 -6.972 1.00 0.00 H new ATOM 0 HD21 ASN A 641 1.858 -14.196 -10.524 1.00 0.00 H new ATOM 0 HD22 ASN A 641 1.607 -13.420 -8.957 1.00 0.00 H new ATOM 164 N ASP A 642 4.260 -11.979 -5.209 1.00 0.00 N ATOM 165 CA ASP A 642 3.823 -11.379 -3.952 1.00 0.00 C ATOM 166 C ASP A 642 2.705 -10.368 -4.192 1.00 0.00 C ATOM 167 O ASP A 642 1.922 -10.067 -3.292 1.00 0.00 O ATOM 168 CB ASP A 642 4.999 -10.698 -3.250 1.00 0.00 C ATOM 169 CG ASP A 642 4.931 -10.838 -1.742 1.00 0.00 C ATOM 170 OD1 ASP A 642 5.563 -10.019 -1.040 1.00 0.00 O ATOM 171 OD2 ASP A 642 4.246 -11.765 -1.262 1.00 0.00 O ATOM 0 H ASP A 642 5.244 -11.826 -5.431 1.00 0.00 H new ATOM 0 HA ASP A 642 3.440 -12.175 -3.313 1.00 0.00 H new ATOM 0 HB2 ASP A 642 5.933 -11.129 -3.611 1.00 0.00 H new ATOM 0 HB3 ASP A 642 5.013 -9.641 -3.514 1.00 0.00 H new ATOM 176 N ASN A 643 2.637 -9.849 -5.414 1.00 0.00 N ATOM 177 CA ASN A 643 1.619 -8.872 -5.782 1.00 0.00 C ATOM 178 C ASN A 643 0.210 -9.404 -5.528 1.00 0.00 C ATOM 179 O ASN A 643 -0.742 -8.630 -5.423 1.00 0.00 O ATOM 180 CB ASN A 643 1.770 -8.491 -7.254 1.00 0.00 C ATOM 181 CG ASN A 643 3.080 -7.783 -7.537 1.00 0.00 C ATOM 182 OD1 ASN A 643 3.161 -6.555 -7.484 1.00 0.00 O ATOM 183 ND2 ASN A 643 4.117 -8.556 -7.841 1.00 0.00 N ATOM 0 H ASN A 643 3.278 -10.091 -6.169 1.00 0.00 H new ATOM 0 HA ASN A 643 1.763 -7.990 -5.157 1.00 0.00 H new ATOM 0 HB2 ASN A 643 1.706 -9.390 -7.867 1.00 0.00 H new ATOM 0 HB3 ASN A 643 0.941 -7.846 -7.546 1.00 0.00 H new ATOM 0 HD21 ASN A 643 5.025 -8.136 -8.042 1.00 0.00 H new ATOM 0 HD22 ASN A 643 4.005 -9.569 -7.874 1.00 0.00 H new ATOM 190 N TRP A 644 0.076 -10.726 -5.432 1.00 0.00 N ATOM 191 CA TRP A 644 -1.226 -11.349 -5.195 1.00 0.00 C ATOM 192 C TRP A 644 -1.961 -10.673 -4.038 1.00 0.00 C ATOM 193 O TRP A 644 -3.190 -10.673 -3.988 1.00 0.00 O ATOM 194 CB TRP A 644 -1.058 -12.846 -4.912 1.00 0.00 C ATOM 195 CG TRP A 644 -0.526 -13.146 -3.543 1.00 0.00 C ATOM 196 CD1 TRP A 644 0.726 -12.878 -3.074 1.00 0.00 C ATOM 197 CD2 TRP A 644 -1.233 -13.772 -2.466 1.00 0.00 C ATOM 198 NE1 TRP A 644 0.843 -13.298 -1.771 1.00 0.00 N ATOM 199 CE2 TRP A 644 -0.347 -13.850 -1.375 1.00 0.00 C ATOM 200 CE3 TRP A 644 -2.530 -14.273 -2.318 1.00 0.00 C ATOM 201 CZ2 TRP A 644 -0.717 -14.409 -0.154 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -2.895 -14.827 -1.106 1.00 0.00 C ATOM 203 CH2 TRP A 644 -1.992 -14.891 -0.038 1.00 0.00 C ATOM 0 H TRP A 644 0.850 -11.385 -5.514 1.00 0.00 H new ATOM 0 HA TRP A 644 -1.826 -11.224 -6.096 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -2.022 -13.340 -5.033 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -0.385 -13.274 -5.655 1.00 0.00 H new ATOM 0 HD1 TRP A 644 1.512 -12.404 -3.644 1.00 0.00 H new ATOM 0 HE1 TRP A 644 1.679 -13.213 -1.193 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -3.234 -14.228 -3.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 -0.022 -14.460 0.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -3.894 -15.217 -0.980 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -2.309 -15.330 0.897 1.00 0.00 H new ATOM 214 N TRP A 645 -1.200 -10.100 -3.111 1.00 0.00 N ATOM 215 CA TRP A 645 -1.781 -9.422 -1.958 1.00 0.00 C ATOM 216 C TRP A 645 -0.891 -8.272 -1.490 1.00 0.00 C ATOM 217 O TRP A 645 -0.964 -7.851 -0.335 1.00 0.00 O ATOM 218 CB TRP A 645 -1.998 -10.417 -0.814 1.00 0.00 C ATOM 219 CG TRP A 645 -3.411 -10.451 -0.317 1.00 0.00 C ATOM 220 CD1 TRP A 645 -4.130 -11.558 0.033 1.00 0.00 C ATOM 221 CD2 TRP A 645 -4.278 -9.329 -0.116 1.00 0.00 C ATOM 222 NE1 TRP A 645 -5.390 -11.192 0.440 1.00 0.00 N ATOM 223 CE2 TRP A 645 -5.505 -9.830 0.357 1.00 0.00 C ATOM 224 CE3 TRP A 645 -4.134 -7.949 -0.290 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -6.582 -8.999 0.658 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -5.204 -7.126 0.009 1.00 0.00 C ATOM 227 CH2 TRP A 645 -6.413 -7.653 0.479 1.00 0.00 C ATOM 0 H TRP A 645 -0.180 -10.092 -3.136 1.00 0.00 H new ATOM 0 HA TRP A 645 -2.743 -9.007 -2.259 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -1.715 -11.414 -1.151 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -1.336 -10.160 0.013 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -3.762 -12.573 -0.005 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -6.121 -11.831 0.753 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -3.205 -7.534 -0.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -7.516 -9.403 1.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -5.106 -6.059 -0.122 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -7.229 -6.983 0.705 1.00 0.00 H new ATOM 238 N THR A 646 -0.053 -7.764 -2.391 1.00 0.00 N ATOM 239 CA THR A 646 0.844 -6.661 -2.059 1.00 0.00 C ATOM 240 C THR A 646 1.315 -5.931 -3.317 1.00 0.00 C ATOM 241 O THR A 646 2.381 -5.315 -3.324 1.00 0.00 O ATOM 242 CB THR A 646 2.048 -7.178 -1.263 1.00 0.00 C ATOM 243 OG1 THR A 646 2.714 -6.111 -0.613 1.00 0.00 O ATOM 244 CG2 THR A 646 3.072 -7.906 -2.111 1.00 0.00 C ATOM 0 H THR A 646 0.023 -8.097 -3.352 1.00 0.00 H new ATOM 0 HA THR A 646 0.291 -5.950 -1.445 1.00 0.00 H new ATOM 0 HB THR A 646 1.631 -7.885 -0.546 1.00 0.00 H new ATOM 0 HG1 THR A 646 2.913 -5.405 -1.263 1.00 0.00 H new ATOM 0 HG21 THR A 646 3.894 -8.242 -1.480 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.604 -8.768 -2.587 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.455 -7.232 -2.877 1.00 0.00 H new ATOM 252 N GLY A 647 0.517 -6.002 -4.379 1.00 0.00 N ATOM 253 CA GLY A 647 0.875 -5.341 -5.621 1.00 0.00 C ATOM 254 C GLY A 647 -0.327 -4.760 -6.340 1.00 0.00 C ATOM 255 O GLY A 647 -0.770 -3.654 -6.032 1.00 0.00 O ATOM 0 H GLY A 647 -0.370 -6.505 -4.401 1.00 0.00 H new ATOM 0 HA2 GLY A 647 1.589 -4.544 -5.412 1.00 0.00 H new ATOM 0 HA3 GLY A 647 1.376 -6.054 -6.276 1.00 0.00 H new ATOM 259 N TRP A 648 -0.857 -5.509 -7.300 1.00 0.00 N ATOM 260 CA TRP A 648 -2.017 -5.065 -8.064 1.00 0.00 C ATOM 261 C TRP A 648 -3.236 -4.883 -7.162 1.00 0.00 C ATOM 262 O TRP A 648 -4.176 -4.172 -7.514 1.00 0.00 O ATOM 263 CB TRP A 648 -2.335 -6.059 -9.184 1.00 0.00 C ATOM 264 CG TRP A 648 -2.555 -7.459 -8.699 1.00 0.00 C ATOM 265 CD1 TRP A 648 -1.608 -8.428 -8.536 1.00 0.00 C ATOM 266 CD2 TRP A 648 -3.804 -8.049 -8.322 1.00 0.00 C ATOM 267 NE1 TRP A 648 -2.191 -9.585 -8.079 1.00 0.00 N ATOM 268 CE2 TRP A 648 -3.539 -9.377 -7.939 1.00 0.00 C ATOM 269 CE3 TRP A 648 -5.122 -7.583 -8.268 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -4.541 -10.244 -7.510 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -6.116 -8.444 -7.843 1.00 0.00 C ATOM 272 CH2 TRP A 648 -5.821 -9.761 -7.468 1.00 0.00 C ATOM 0 H TRP A 648 -0.502 -6.427 -7.568 1.00 0.00 H new ATOM 0 HA TRP A 648 -1.774 -4.099 -8.507 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -3.226 -5.723 -9.714 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -1.516 -6.057 -9.903 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -0.554 -8.304 -8.737 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -1.701 -10.456 -7.877 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -5.358 -6.569 -8.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -4.316 -11.260 -7.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -7.137 -8.096 -7.799 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -6.620 -10.409 -7.139 1.00 0.00 H new ATOM 283 N ARG A 649 -3.210 -5.523 -5.995 1.00 0.00 N ATOM 284 CA ARG A 649 -4.304 -5.429 -5.042 1.00 0.00 C ATOM 285 C ARG A 649 -4.130 -4.207 -4.154 1.00 0.00 C ATOM 286 O ARG A 649 -5.058 -3.792 -3.461 1.00 0.00 O ATOM 287 CB ARG A 649 -4.373 -6.694 -4.183 1.00 0.00 C ATOM 288 CG ARG A 649 -5.399 -7.704 -4.667 1.00 0.00 C ATOM 289 CD ARG A 649 -5.586 -8.830 -3.663 1.00 0.00 C ATOM 290 NE ARG A 649 -6.220 -10.001 -4.265 1.00 0.00 N ATOM 291 CZ ARG A 649 -6.224 -11.210 -3.709 1.00 0.00 C ATOM 292 NH1 ARG A 649 -5.629 -11.414 -2.540 1.00 0.00 N ATOM 293 NH2 ARG A 649 -6.826 -12.219 -4.323 1.00 0.00 N ATOM 0 H ARG A 649 -2.437 -6.114 -5.689 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.236 -5.330 -5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -3.391 -7.166 -4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -4.608 -6.413 -3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -6.352 -7.204 -4.836 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -5.081 -8.117 -5.624 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -4.617 -9.114 -3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -6.194 -8.476 -2.831 1.00 0.00 H new ATOM 0 HE ARG A 649 -6.687 -9.885 -5.164 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -5.165 -10.641 -2.062 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -5.636 -12.343 -2.120 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -7.286 -12.068 -5.221 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -6.829 -13.146 -3.897 1.00 0.00 H new ATOM 307 N GLN A 650 -2.930 -3.640 -4.173 1.00 0.00 N ATOM 308 CA GLN A 650 -2.634 -2.475 -3.365 1.00 0.00 C ATOM 309 C GLN A 650 -3.242 -1.208 -3.965 1.00 0.00 C ATOM 310 O GLN A 650 -3.314 -0.174 -3.301 1.00 0.00 O ATOM 311 CB GLN A 650 -1.123 -2.304 -3.212 1.00 0.00 C ATOM 312 CG GLN A 650 -0.549 -3.019 -1.999 1.00 0.00 C ATOM 313 CD GLN A 650 0.435 -2.162 -1.228 1.00 0.00 C ATOM 314 OE1 GLN A 650 0.318 -0.937 -1.197 1.00 0.00 O ATOM 315 NE2 GLN A 650 1.414 -2.804 -0.602 1.00 0.00 N ATOM 0 H GLN A 650 -2.150 -3.972 -4.740 1.00 0.00 H new ATOM 0 HA GLN A 650 -3.080 -2.633 -2.383 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -0.631 -2.677 -4.110 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -0.891 -1.241 -3.140 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -1.363 -3.315 -1.338 1.00 0.00 H new ATOM 0 HG3 GLN A 650 -0.053 -3.934 -2.323 1.00 0.00 H new ATOM 0 HE21 GLN A 650 1.472 -3.821 -0.655 1.00 0.00 H new ATOM 0 HE22 GLN A 650 2.108 -2.280 -0.068 1.00 0.00 H new ATOM 324 N TRP A 651 -3.674 -1.285 -5.224 1.00 0.00 N ATOM 325 CA TRP A 651 -4.265 -0.131 -5.891 1.00 0.00 C ATOM 326 C TRP A 651 -5.104 -0.543 -7.099 1.00 0.00 C ATOM 327 O TRP A 651 -4.943 0.003 -8.191 1.00 0.00 O ATOM 328 CB TRP A 651 -3.169 0.845 -6.327 1.00 0.00 C ATOM 329 CG TRP A 651 -2.056 0.189 -7.087 1.00 0.00 C ATOM 330 CD1 TRP A 651 -1.262 -0.834 -6.657 1.00 0.00 C ATOM 331 CD2 TRP A 651 -1.612 0.514 -8.410 1.00 0.00 C ATOM 332 NE1 TRP A 651 -0.352 -1.167 -7.631 1.00 0.00 N ATOM 333 CE2 TRP A 651 -0.547 -0.354 -8.717 1.00 0.00 C ATOM 334 CE3 TRP A 651 -2.013 1.453 -9.365 1.00 0.00 C ATOM 335 CZ2 TRP A 651 0.122 -0.309 -9.938 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -1.349 1.496 -10.576 1.00 0.00 C ATOM 337 CH2 TRP A 651 -0.292 0.620 -10.853 1.00 0.00 C ATOM 0 H TRP A 651 -3.625 -2.128 -5.796 1.00 0.00 H new ATOM 0 HA TRP A 651 -4.926 0.359 -5.176 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -3.612 1.624 -6.947 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -2.757 1.335 -5.445 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -1.338 -1.312 -5.692 1.00 0.00 H new ATOM 0 HE1 TRP A 651 0.354 -1.900 -7.558 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -2.827 2.132 -9.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 0.938 -0.983 -10.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -1.650 2.217 -11.321 1.00 0.00 H new ATOM 0 HH2 TRP A 651 0.207 0.679 -11.809 1.00 0.00 H new ATOM 348 N ILE A 652 -6.011 -1.498 -6.901 1.00 0.00 N ATOM 349 CA ILE A 652 -6.874 -1.952 -7.990 1.00 0.00 C ATOM 350 C ILE A 652 -7.849 -0.850 -8.403 1.00 0.00 C ATOM 351 O ILE A 652 -7.976 -0.535 -9.586 1.00 0.00 O ATOM 352 CB ILE A 652 -7.695 -3.209 -7.621 1.00 0.00 C ATOM 353 CG1 ILE A 652 -6.863 -4.197 -6.802 1.00 0.00 C ATOM 354 CG2 ILE A 652 -8.219 -3.878 -8.882 1.00 0.00 C ATOM 355 CD1 ILE A 652 -7.627 -4.813 -5.650 1.00 0.00 C ATOM 0 H ILE A 652 -6.167 -1.967 -6.009 1.00 0.00 H new ATOM 0 HA ILE A 652 -6.206 -2.204 -8.814 1.00 0.00 H new ATOM 0 HB ILE A 652 -8.538 -2.894 -7.006 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -6.506 -4.991 -7.458 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -5.983 -3.685 -6.413 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -8.796 -4.762 -8.612 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -8.857 -3.181 -9.426 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -7.380 -4.171 -9.514 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -6.978 -5.504 -5.111 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -7.962 -4.027 -4.973 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -8.492 -5.353 -6.035 1.00 0.00 H new ATOM 367 N PRO A 653 -8.558 -0.251 -7.427 1.00 0.00 N ATOM 368 CA PRO A 653 -9.528 0.812 -7.691 1.00 0.00 C ATOM 369 C PRO A 653 -8.889 2.193 -7.785 1.00 0.00 C ATOM 370 O PRO A 653 -9.588 3.201 -7.888 1.00 0.00 O ATOM 371 CB PRO A 653 -10.431 0.745 -6.465 1.00 0.00 C ATOM 372 CG PRO A 653 -9.525 0.320 -5.362 1.00 0.00 C ATOM 373 CD PRO A 653 -8.477 -0.567 -5.985 1.00 0.00 C ATOM 0 HA PRO A 653 -10.035 0.672 -8.646 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -10.888 1.712 -6.254 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -11.244 0.033 -6.608 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -9.066 1.185 -4.882 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -10.078 -0.216 -4.591 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -7.485 -0.356 -5.585 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -8.680 -1.621 -5.795 1.00 0.00 H new ATOM 381 N ALA A 654 -7.563 2.241 -7.735 1.00 0.00 N ATOM 382 CA ALA A 654 -6.850 3.509 -7.799 1.00 0.00 C ATOM 383 C ALA A 654 -7.162 4.356 -6.572 1.00 0.00 C ATOM 384 O ALA A 654 -8.123 5.126 -6.561 1.00 0.00 O ATOM 385 CB ALA A 654 -7.209 4.261 -9.073 1.00 0.00 C ATOM 0 H ALA A 654 -6.963 1.420 -7.651 1.00 0.00 H new ATOM 0 HA ALA A 654 -5.780 3.303 -7.813 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -6.666 5.206 -9.103 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -6.937 3.659 -9.940 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -8.281 4.457 -9.090 1.00 0.00 H new ATOM 391 N GLY A 655 -6.347 4.198 -5.536 1.00 0.00 N ATOM 392 CA GLY A 655 -6.549 4.942 -4.306 1.00 0.00 C ATOM 393 C GLY A 655 -7.142 4.089 -3.202 1.00 0.00 C ATOM 394 O GLY A 655 -8.118 4.478 -2.560 1.00 0.00 O ATOM 0 H GLY A 655 -5.547 3.566 -5.526 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -5.596 5.351 -3.972 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -7.208 5.788 -4.501 1.00 0.00 H new ATOM 398 N ILE A 656 -6.542 2.922 -2.977 1.00 0.00 N ATOM 399 CA ILE A 656 -7.001 2.004 -1.938 1.00 0.00 C ATOM 400 C ILE A 656 -5.957 1.848 -0.833 1.00 0.00 C ATOM 401 O ILE A 656 -6.293 1.782 0.350 1.00 0.00 O ATOM 402 CB ILE A 656 -7.313 0.619 -2.529 1.00 0.00 C ATOM 403 CG1 ILE A 656 -7.997 -0.270 -1.490 1.00 0.00 C ATOM 404 CG2 ILE A 656 -6.036 -0.027 -3.031 1.00 0.00 C ATOM 405 CD1 ILE A 656 -9.391 0.191 -1.123 1.00 0.00 C ATOM 0 H ILE A 656 -5.734 2.589 -3.503 1.00 0.00 H new ATOM 0 HA ILE A 656 -7.909 2.431 -1.512 1.00 0.00 H new ATOM 0 HB ILE A 656 -7.997 0.741 -3.368 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -8.049 -1.289 -1.874 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -7.384 -0.300 -0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -6.264 -1.008 -3.448 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -5.590 0.601 -3.802 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -5.335 -0.139 -2.204 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -9.815 -0.486 -0.382 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -9.344 1.198 -0.709 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -10.020 0.194 -2.013 1.00 0.00 H new ATOM 417 N GLY A 657 -4.686 1.791 -1.230 1.00 0.00 N ATOM 418 CA GLY A 657 -3.610 1.645 -0.270 1.00 0.00 C ATOM 419 C GLY A 657 -2.442 2.546 -0.603 1.00 0.00 C ATOM 420 O GLY A 657 -2.084 3.427 0.178 1.00 0.00 O ATOM 0 H GLY A 657 -4.385 1.844 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -3.978 1.880 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -3.276 0.607 -0.251 1.00 0.00 H new ATOM 424 N VAL A 658 -1.859 2.336 -1.778 1.00 0.00 N ATOM 425 CA VAL A 658 -0.740 3.148 -2.227 1.00 0.00 C ATOM 426 C VAL A 658 -1.163 4.609 -2.306 1.00 0.00 C ATOM 427 O VAL A 658 -0.415 5.513 -1.937 1.00 0.00 O ATOM 428 CB VAL A 658 -0.225 2.671 -3.602 1.00 0.00 C ATOM 429 CG1 VAL A 658 -1.105 3.190 -4.733 1.00 0.00 C ATOM 430 CG2 VAL A 658 1.224 3.089 -3.806 1.00 0.00 C ATOM 0 H VAL A 658 -2.145 1.610 -2.435 1.00 0.00 H new ATOM 0 HA VAL A 658 0.071 3.044 -1.507 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.274 1.582 -3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -0.716 2.837 -5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.123 2.825 -4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.106 4.280 -4.722 1.00 0.00 H new ATOM 0 HG21 VAL A 658 1.569 2.744 -4.781 1.00 0.00 H new ATOM 0 HG22 VAL A 658 1.299 4.175 -3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 658 1.843 2.648 -3.025 1.00 0.00 H new ATOM 440 N THR A 659 -2.387 4.816 -2.774 1.00 0.00 N ATOM 441 CA THR A 659 -2.959 6.148 -2.889 1.00 0.00 C ATOM 442 C THR A 659 -4.196 6.268 -1.997 1.00 0.00 C ATOM 443 O THR A 659 -4.636 7.369 -1.677 1.00 0.00 O ATOM 444 CB THR A 659 -3.318 6.454 -4.347 1.00 0.00 C ATOM 445 OG1 THR A 659 -2.148 6.563 -5.137 1.00 0.00 O ATOM 446 CG2 THR A 659 -4.107 7.737 -4.518 1.00 0.00 C ATOM 0 H THR A 659 -3.008 4.068 -3.083 1.00 0.00 H new ATOM 0 HA THR A 659 -2.218 6.876 -2.559 1.00 0.00 H new ATOM 0 HB THR A 659 -3.941 5.620 -4.671 1.00 0.00 H new ATOM 0 HG1 THR A 659 -2.397 6.757 -6.065 1.00 0.00 H new ATOM 0 HG21 THR A 659 -4.327 7.891 -5.574 1.00 0.00 H new ATOM 0 HG22 THR A 659 -5.041 7.667 -3.960 1.00 0.00 H new ATOM 0 HG23 THR A 659 -3.522 8.577 -4.143 1.00 0.00 H new ATOM 454 N GLY A 660 -4.752 5.125 -1.598 1.00 0.00 N ATOM 455 CA GLY A 660 -5.923 5.127 -0.746 1.00 0.00 C ATOM 456 C GLY A 660 -5.576 5.314 0.720 1.00 0.00 C ATOM 457 O GLY A 660 -6.176 6.139 1.409 1.00 0.00 O ATOM 0 H GLY A 660 -4.409 4.198 -1.852 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -6.596 5.924 -1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -6.461 4.187 -0.872 1.00 0.00 H new ATOM 461 N VAL A 661 -4.600 4.545 1.193 1.00 0.00 N ATOM 462 CA VAL A 661 -4.158 4.622 2.581 1.00 0.00 C ATOM 463 C VAL A 661 -3.170 5.762 2.764 1.00 0.00 C ATOM 464 O VAL A 661 -3.404 6.691 3.535 1.00 0.00 O ATOM 465 CB VAL A 661 -3.515 3.297 3.047 1.00 0.00 C ATOM 466 CG1 VAL A 661 -2.903 3.445 4.433 1.00 0.00 C ATOM 467 CG2 VAL A 661 -4.543 2.176 3.034 1.00 0.00 C ATOM 0 H VAL A 661 -4.098 3.858 0.631 1.00 0.00 H new ATOM 0 HA VAL A 661 -5.041 4.807 3.193 1.00 0.00 H new ATOM 0 HB VAL A 661 -2.715 3.044 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 661 -2.457 2.498 4.737 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -2.134 4.217 4.411 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -3.679 3.726 5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -4.075 1.249 3.365 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -5.364 2.427 3.705 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -4.928 2.047 2.022 1.00 0.00 H new ATOM 477 N VAL A 662 -2.060 5.672 2.039 1.00 0.00 N ATOM 478 CA VAL A 662 -1.008 6.678 2.087 1.00 0.00 C ATOM 479 C VAL A 662 -1.586 8.088 2.105 1.00 0.00 C ATOM 480 O VAL A 662 -1.014 8.999 2.698 1.00 0.00 O ATOM 481 CB VAL A 662 -0.074 6.530 0.871 1.00 0.00 C ATOM 482 CG1 VAL A 662 0.905 7.695 0.778 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.672 5.206 0.934 1.00 0.00 C ATOM 0 H VAL A 662 -1.865 4.899 1.402 1.00 0.00 H new ATOM 0 HA VAL A 662 -0.446 6.521 3.007 1.00 0.00 H new ATOM 0 HB VAL A 662 -0.689 6.542 -0.029 1.00 0.00 H new ATOM 0 HG11 VAL A 662 1.550 7.560 -0.091 1.00 0.00 H new ATOM 0 HG12 VAL A 662 0.351 8.628 0.677 1.00 0.00 H new ATOM 0 HG13 VAL A 662 1.515 7.731 1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 662 1.328 5.116 0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 662 1.268 5.167 1.846 1.00 0.00 H new ATOM 0 HG23 VAL A 662 -0.044 4.384 0.933 1.00 0.00 H new ATOM 493 N ILE A 663 -2.714 8.256 1.438 1.00 0.00 N ATOM 494 CA ILE A 663 -3.369 9.549 1.356 1.00 0.00 C ATOM 495 C ILE A 663 -4.153 9.866 2.628 1.00 0.00 C ATOM 496 O ILE A 663 -4.233 11.020 3.048 1.00 0.00 O ATOM 497 CB ILE A 663 -4.294 9.595 0.125 1.00 0.00 C ATOM 498 CG1 ILE A 663 -4.353 11.011 -0.448 1.00 0.00 C ATOM 499 CG2 ILE A 663 -5.691 9.085 0.456 1.00 0.00 C ATOM 500 CD1 ILE A 663 -5.216 11.127 -1.685 1.00 0.00 C ATOM 0 H ILE A 663 -3.198 7.507 0.942 1.00 0.00 H new ATOM 0 HA ILE A 663 -2.596 10.311 1.251 1.00 0.00 H new ATOM 0 HB ILE A 663 -3.875 8.932 -0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -4.735 11.688 0.316 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -3.342 11.339 -0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -6.316 9.132 -0.436 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.629 8.053 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -6.129 9.705 1.239 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -5.211 12.159 -2.036 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -4.822 10.476 -2.466 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -6.237 10.830 -1.445 1.00 0.00 H new ATOM 512 N ALA A 664 -4.726 8.834 3.236 1.00 0.00 N ATOM 513 CA ALA A 664 -5.501 9.000 4.459 1.00 0.00 C ATOM 514 C ALA A 664 -4.594 9.072 5.686 1.00 0.00 C ATOM 515 O ALA A 664 -4.944 9.691 6.691 1.00 0.00 O ATOM 516 CB ALA A 664 -6.500 7.862 4.607 1.00 0.00 C ATOM 0 H ALA A 664 -4.668 7.872 2.901 1.00 0.00 H new ATOM 0 HA ALA A 664 -6.044 9.943 4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -7.073 7.998 5.524 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -7.178 7.859 3.753 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -5.966 6.913 4.649 1.00 0.00 H new ATOM 522 N VAL A 665 -3.427 8.439 5.597 1.00 0.00 N ATOM 523 CA VAL A 665 -2.474 8.437 6.694 1.00 0.00 C ATOM 524 C VAL A 665 -1.613 9.694 6.648 1.00 0.00 C ATOM 525 O VAL A 665 -1.261 10.261 7.682 1.00 0.00 O ATOM 526 CB VAL A 665 -1.581 7.176 6.653 1.00 0.00 C ATOM 527 CG1 VAL A 665 -1.096 6.893 5.237 1.00 0.00 C ATOM 528 CG2 VAL A 665 -0.407 7.320 7.601 1.00 0.00 C ATOM 0 H VAL A 665 -3.122 7.921 4.773 1.00 0.00 H new ATOM 0 HA VAL A 665 -3.035 8.425 7.629 1.00 0.00 H new ATOM 0 HB VAL A 665 -2.184 6.328 6.978 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -0.470 6.001 5.238 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -1.954 6.734 4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.517 7.742 4.874 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.209 6.422 7.557 1.00 0.00 H new ATOM 0 HG22 VAL A 665 0.191 8.184 7.311 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.775 7.458 8.618 1.00 0.00 H new ATOM 538 N ILE A 666 -1.295 10.126 5.436 1.00 0.00 N ATOM 539 CA ILE A 666 -0.495 11.319 5.230 1.00 0.00 C ATOM 540 C ILE A 666 -1.344 12.557 5.459 1.00 0.00 C ATOM 541 O ILE A 666 -0.869 13.563 5.979 1.00 0.00 O ATOM 542 CB ILE A 666 0.067 11.351 3.797 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.188 10.321 3.639 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.571 12.743 3.440 1.00 0.00 C ATOM 545 CD1 ILE A 666 1.794 10.296 2.252 1.00 0.00 C ATOM 0 H ILE A 666 -1.583 9.661 4.575 1.00 0.00 H new ATOM 0 HA ILE A 666 0.333 11.304 5.939 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.741 11.096 3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 666 1.972 10.535 4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 666 0.797 9.331 3.874 1.00 0.00 H new ATOM 0 HG21 ILE A 666 0.963 12.738 2.423 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.250 13.456 3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.362 13.032 4.132 1.00 0.00 H new ATOM 0 HD11 ILE A 666 2.581 9.543 2.212 1.00 0.00 H new ATOM 0 HD12 ILE A 666 1.022 10.052 1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.215 11.274 2.021 1.00 0.00 H new ATOM 557 N ALA A 667 -2.607 12.467 5.061 1.00 0.00 N ATOM 558 CA ALA A 667 -3.550 13.567 5.209 1.00 0.00 C ATOM 559 C ALA A 667 -3.385 14.264 6.557 1.00 0.00 C ATOM 560 O ALA A 667 -3.580 15.474 6.668 1.00 0.00 O ATOM 561 CB ALA A 667 -4.966 13.046 5.040 1.00 0.00 C ATOM 0 H ALA A 667 -3.005 11.633 4.629 1.00 0.00 H new ATOM 0 HA ALA A 667 -3.346 14.308 4.436 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -5.672 13.869 5.151 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -5.076 12.605 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -5.168 12.290 5.798 1.00 0.00 H new ATOM 567 N LEU A 668 -3.015 13.494 7.576 1.00 0.00 N ATOM 568 CA LEU A 668 -2.813 14.036 8.906 1.00 0.00 C ATOM 569 C LEU A 668 -1.408 14.610 9.051 1.00 0.00 C ATOM 570 O LEU A 668 -1.235 15.811 9.260 1.00 0.00 O ATOM 571 CB LEU A 668 -3.036 12.948 9.953 1.00 0.00 C ATOM 572 CG LEU A 668 -2.933 13.414 11.406 1.00 0.00 C ATOM 573 CD1 LEU A 668 -3.339 14.877 11.531 1.00 0.00 C ATOM 574 CD2 LEU A 668 -3.796 12.538 12.299 1.00 0.00 C ATOM 0 H LEU A 668 -2.850 12.490 7.501 1.00 0.00 H new ATOM 0 HA LEU A 668 -3.533 14.840 9.060 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -4.023 12.512 9.797 1.00 0.00 H new ATOM 0 HB3 LEU A 668 -2.307 12.154 9.790 1.00 0.00 H new ATOM 0 HG LEU A 668 -1.896 13.323 11.729 1.00 0.00 H new ATOM 0 HD11 LEU A 668 -3.259 15.189 12.572 1.00 0.00 H new ATOM 0 HD12 LEU A 668 -2.681 15.491 10.916 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -4.368 14.999 11.194 1.00 0.00 H new ATOM 0 HD21 LEU A 668 -3.715 12.879 13.331 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -4.835 12.602 11.976 1.00 0.00 H new ATOM 0 HD23 LEU A 668 -3.458 11.504 12.231 1.00 0.00 H new ATOM 586 N PHE A 669 -0.405 13.745 8.929 1.00 0.00 N ATOM 587 CA PHE A 669 0.987 14.170 9.037 1.00 0.00 C ATOM 588 C PHE A 669 1.273 15.310 8.066 1.00 0.00 C ATOM 589 O PHE A 669 2.185 16.108 8.277 1.00 0.00 O ATOM 590 CB PHE A 669 1.922 12.993 8.757 1.00 0.00 C ATOM 591 CG PHE A 669 3.365 13.283 9.059 1.00 0.00 C ATOM 592 CD1 PHE A 669 4.257 13.563 8.037 1.00 0.00 C ATOM 593 CD2 PHE A 669 3.829 13.274 10.365 1.00 0.00 C ATOM 594 CE1 PHE A 669 5.585 13.829 8.311 1.00 0.00 C ATOM 595 CE2 PHE A 669 5.156 13.539 10.645 1.00 0.00 C ATOM 596 CZ PHE A 669 6.036 13.817 9.616 1.00 0.00 C ATOM 0 H PHE A 669 -0.530 12.748 8.756 1.00 0.00 H new ATOM 0 HA PHE A 669 1.163 14.526 10.052 1.00 0.00 H new ATOM 0 HB2 PHE A 669 1.601 12.136 9.350 1.00 0.00 H new ATOM 0 HB3 PHE A 669 1.829 12.708 7.709 1.00 0.00 H new ATOM 0 HD1 PHE A 669 3.911 13.574 7.014 1.00 0.00 H new ATOM 0 HD2 PHE A 669 3.146 13.057 11.173 1.00 0.00 H new ATOM 0 HE1 PHE A 669 6.270 14.046 7.505 1.00 0.00 H new ATOM 0 HE2 PHE A 669 5.505 13.529 11.667 1.00 0.00 H new ATOM 0 HZ PHE A 669 7.074 14.024 9.832 1.00 0.00 H new ATOM 606 N ALA A 670 0.478 15.378 7.004 1.00 0.00 N ATOM 607 CA ALA A 670 0.628 16.413 5.997 1.00 0.00 C ATOM 608 C ALA A 670 0.193 17.773 6.539 1.00 0.00 C ATOM 609 O ALA A 670 0.645 18.810 6.057 1.00 0.00 O ATOM 610 CB ALA A 670 -0.171 16.050 4.753 1.00 0.00 C ATOM 0 H ALA A 670 -0.281 14.722 6.821 1.00 0.00 H new ATOM 0 HA ALA A 670 1.682 16.483 5.730 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -0.052 16.832 4.003 1.00 0.00 H new ATOM 0 HB2 ALA A 670 0.192 15.104 4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -1.225 15.954 5.013 1.00 0.00 H new ATOM 616 N ILE A 671 -0.681 17.767 7.547 1.00 0.00 N ATOM 617 CA ILE A 671 -1.158 19.009 8.142 1.00 0.00 C ATOM 618 C ILE A 671 -0.192 19.508 9.199 1.00 0.00 C ATOM 619 O ILE A 671 0.072 20.705 9.306 1.00 0.00 O ATOM 620 CB ILE A 671 -2.549 18.836 8.777 1.00 0.00 C ATOM 621 CG1 ILE A 671 -3.516 18.187 7.785 1.00 0.00 C ATOM 622 CG2 ILE A 671 -3.087 20.177 9.246 1.00 0.00 C ATOM 623 CD1 ILE A 671 -4.596 17.358 8.447 1.00 0.00 C ATOM 0 H ILE A 671 -1.069 16.920 7.964 1.00 0.00 H new ATOM 0 HA ILE A 671 -1.227 19.739 7.336 1.00 0.00 H new ATOM 0 HB ILE A 671 -2.454 18.180 9.642 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -3.985 18.966 7.184 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -2.951 17.554 7.101 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -4.071 20.038 9.693 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -2.409 20.602 9.986 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -3.167 20.854 8.396 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -5.244 16.929 7.683 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -4.136 16.557 9.025 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -5.186 17.991 9.110 1.00 0.00 H new ATOM 635 N ALA A 672 0.338 18.578 9.970 1.00 0.00 N ATOM 636 CA ALA A 672 1.288 18.898 11.019 1.00 0.00 C ATOM 637 C ALA A 672 2.494 19.626 10.450 1.00 0.00 C ATOM 638 O ALA A 672 3.075 20.500 11.089 1.00 0.00 O ATOM 639 CB ALA A 672 1.725 17.621 11.688 1.00 0.00 C ATOM 0 H ALA A 672 0.124 17.584 9.888 1.00 0.00 H new ATOM 0 HA ALA A 672 0.810 19.554 11.747 1.00 0.00 H new ATOM 0 HB1 ALA A 672 2.440 17.850 12.478 1.00 0.00 H new ATOM 0 HB2 ALA A 672 0.857 17.120 12.117 1.00 0.00 H new ATOM 0 HB3 ALA A 672 2.195 16.967 10.953 1.00 0.00 H new ATOM 645 N LYS A 673 2.863 19.250 9.239 1.00 0.00 N ATOM 646 CA LYS A 673 3.998 19.860 8.565 1.00 0.00 C ATOM 647 C LYS A 673 3.557 21.071 7.747 1.00 0.00 C ATOM 648 O LYS A 673 4.376 21.909 7.372 1.00 0.00 O ATOM 649 CB LYS A 673 4.706 18.843 7.663 1.00 0.00 C ATOM 650 CG LYS A 673 3.761 17.899 6.933 1.00 0.00 C ATOM 651 CD LYS A 673 3.909 18.015 5.424 1.00 0.00 C ATOM 652 CE LYS A 673 5.037 17.138 4.905 1.00 0.00 C ATOM 653 NZ LYS A 673 4.581 15.745 4.641 1.00 0.00 N ATOM 0 H LYS A 673 2.393 18.523 8.700 1.00 0.00 H new ATOM 0 HA LYS A 673 4.700 20.195 9.329 1.00 0.00 H new ATOM 0 HB2 LYS A 673 5.306 19.380 6.928 1.00 0.00 H new ATOM 0 HB3 LYS A 673 5.395 18.254 8.268 1.00 0.00 H new ATOM 0 HG2 LYS A 673 3.961 16.873 7.241 1.00 0.00 H new ATOM 0 HG3 LYS A 673 2.732 18.122 7.216 1.00 0.00 H new ATOM 0 HD2 LYS A 673 2.974 17.729 4.943 1.00 0.00 H new ATOM 0 HD3 LYS A 673 4.101 19.054 5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 673 5.439 17.568 3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 673 5.849 17.123 5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 5.379 15.179 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 4.221 15.325 5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 3.824 15.757 3.928 1.00 0.00 H new ATOM 667 N PHE A 674 2.257 21.156 7.473 1.00 0.00 N ATOM 668 CA PHE A 674 1.712 22.264 6.699 1.00 0.00 C ATOM 669 C PHE A 674 1.319 23.424 7.604 1.00 0.00 C ATOM 670 O PHE A 674 1.423 24.588 7.217 1.00 0.00 O ATOM 671 CB PHE A 674 0.495 21.800 5.906 1.00 0.00 C ATOM 672 CG PHE A 674 0.027 22.794 4.882 1.00 0.00 C ATOM 673 CD1 PHE A 674 -0.557 23.989 5.272 1.00 0.00 C ATOM 674 CD2 PHE A 674 0.173 22.534 3.529 1.00 0.00 C ATOM 675 CE1 PHE A 674 -0.987 24.906 4.332 1.00 0.00 C ATOM 676 CE2 PHE A 674 -0.256 23.447 2.583 1.00 0.00 C ATOM 677 CZ PHE A 674 -0.836 24.634 2.986 1.00 0.00 C ATOM 0 H PHE A 674 1.564 20.471 7.776 1.00 0.00 H new ATOM 0 HA PHE A 674 2.486 22.608 6.012 1.00 0.00 H new ATOM 0 HB2 PHE A 674 0.735 20.862 5.406 1.00 0.00 H new ATOM 0 HB3 PHE A 674 -0.321 21.593 6.598 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -0.677 24.206 6.323 1.00 0.00 H new ATOM 0 HD2 PHE A 674 0.627 21.608 3.209 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -1.440 25.834 4.649 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -0.138 23.232 1.531 1.00 0.00 H new ATOM 0 HZ PHE A 674 -1.171 25.349 2.249 1.00 0.00 H new ATOM 687 N VAL A 675 0.861 23.101 8.809 1.00 0.00 N ATOM 688 CA VAL A 675 0.448 24.123 9.762 1.00 0.00 C ATOM 689 C VAL A 675 1.550 24.408 10.779 1.00 0.00 C ATOM 690 O VAL A 675 1.501 25.410 11.493 1.00 0.00 O ATOM 691 CB VAL A 675 -0.838 23.711 10.503 1.00 0.00 C ATOM 692 CG1 VAL A 675 -1.299 24.818 11.439 1.00 0.00 C ATOM 693 CG2 VAL A 675 -1.933 23.354 9.510 1.00 0.00 C ATOM 0 H VAL A 675 0.767 22.143 9.147 1.00 0.00 H new ATOM 0 HA VAL A 675 0.250 25.030 9.190 1.00 0.00 H new ATOM 0 HB VAL A 675 -0.620 22.829 11.105 1.00 0.00 H new ATOM 0 HG11 VAL A 675 -2.209 24.506 11.952 1.00 0.00 H new ATOM 0 HG12 VAL A 675 -0.520 25.021 12.174 1.00 0.00 H new ATOM 0 HG13 VAL A 675 -1.499 25.721 10.863 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -2.834 23.065 10.051 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -2.148 24.217 8.880 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -1.602 22.523 8.887 1.00 0.00 H new ATOM 703 N PHE A 676 2.546 23.529 10.837 1.00 0.00 N ATOM 704 CA PHE A 676 3.659 23.703 11.766 1.00 0.00 C ATOM 705 C PHE A 676 4.993 23.509 11.054 1.00 0.00 C ATOM 706 O PHE A 676 4.981 23.069 9.885 1.00 0.00 O ATOM 707 CB PHE A 676 3.550 22.724 12.939 1.00 0.00 C ATOM 708 CG PHE A 676 2.151 22.548 13.464 1.00 0.00 C ATOM 709 CD1 PHE A 676 1.186 21.904 12.706 1.00 0.00 C ATOM 710 CD2 PHE A 676 1.806 23.020 14.720 1.00 0.00 C ATOM 711 CE1 PHE A 676 -0.097 21.734 13.192 1.00 0.00 C ATOM 712 CE2 PHE A 676 0.524 22.855 15.210 1.00 0.00 C ATOM 713 CZ PHE A 676 -0.428 22.211 14.445 1.00 0.00 C ATOM 714 OXT PHE A 676 6.040 23.799 11.671 1.00 0.00 O ATOM 0 H PHE A 676 2.606 22.693 10.255 1.00 0.00 H new ATOM 0 HA PHE A 676 3.611 24.721 12.154 1.00 0.00 H new ATOM 0 HB2 PHE A 676 3.934 21.753 12.625 1.00 0.00 H new ATOM 0 HB3 PHE A 676 4.190 23.072 13.750 1.00 0.00 H new ATOM 0 HD1 PHE A 676 1.439 21.531 11.725 1.00 0.00 H new ATOM 0 HD2 PHE A 676 2.547 23.523 15.323 1.00 0.00 H new ATOM 0 HE1 PHE A 676 -0.840 21.229 12.592 1.00 0.00 H new ATOM 0 HE2 PHE A 676 0.267 23.229 16.190 1.00 0.00 H new ATOM 0 HZ PHE A 676 -1.430 22.080 14.826 1.00 0.00 H new TER 724 PHE A 676