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+ 172:sc= 0 (180deg=-0.066) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.887 USER MOD Single : A 638 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 641 ASN : amide:sc= -0.967 K(o=-0.97,f=-2.1!) USER MOD Single : A 643 ASN : amide:sc= -0.785 K(o=-0.79,f=-7.3!) USER MOD Single : A 646 THR OG1 : rot -50:sc= 0.131 USER MOD Single : A 650 GLN : amide:sc= -0.0197 X(o=-0.02,f=0) USER MOD Single : A 659 THR OG1 : rot 180:sc= 0 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 8.439 -22.207 0.237 1.00 0.00 N ATOM 2 CA GLY A 630 8.974 -21.645 1.508 1.00 0.00 C ATOM 3 C GLY A 630 10.241 -20.840 1.298 1.00 0.00 C ATOM 4 O GLY A 630 11.323 -21.252 1.717 1.00 0.00 O ATOM 0 HA2 GLY A 630 8.216 -21.011 1.969 1.00 0.00 H new ATOM 0 HA3 GLY A 630 9.175 -22.458 2.205 1.00 0.00 H new ATOM 10 N SER A 631 10.106 -19.689 0.649 1.00 0.00 N ATOM 11 CA SER A 631 11.249 -18.824 0.385 1.00 0.00 C ATOM 12 C SER A 631 11.268 -17.639 1.347 1.00 0.00 C ATOM 13 O SER A 631 12.296 -17.339 1.954 1.00 0.00 O ATOM 14 CB SER A 631 11.218 -18.328 -1.062 1.00 0.00 C ATOM 15 OG SER A 631 12.113 -19.069 -1.874 1.00 0.00 O ATOM 0 H SER A 631 9.217 -19.334 0.296 1.00 0.00 H new ATOM 0 HA SER A 631 12.158 -19.406 0.539 1.00 0.00 H new ATOM 0 HB2 SER A 631 10.206 -18.415 -1.458 1.00 0.00 H new ATOM 0 HB3 SER A 631 11.483 -17.271 -1.093 1.00 0.00 H new ATOM 0 HG SER A 631 12.074 -18.734 -2.794 1.00 0.00 H new ATOM 21 N ASP A 632 10.125 -16.972 1.489 1.00 0.00 N ATOM 22 CA ASP A 632 10.022 -15.826 2.386 1.00 0.00 C ATOM 23 C ASP A 632 8.734 -15.877 3.207 1.00 0.00 C ATOM 24 O ASP A 632 8.669 -16.545 4.239 1.00 0.00 O ATOM 25 CB ASP A 632 10.113 -14.517 1.601 1.00 0.00 C ATOM 26 CG ASP A 632 10.063 -13.296 2.500 1.00 0.00 C ATOM 27 OD1 ASP A 632 8.948 -12.892 2.892 1.00 0.00 O ATOM 28 OD2 ASP A 632 11.140 -12.744 2.812 1.00 0.00 O ATOM 0 H ASP A 632 9.262 -17.204 0.997 1.00 0.00 H new ATOM 0 HA ASP A 632 10.860 -15.870 3.081 1.00 0.00 H new ATOM 0 HB2 ASP A 632 11.040 -14.504 1.028 1.00 0.00 H new ATOM 0 HB3 ASP A 632 9.294 -14.470 0.883 1.00 0.00 H new ATOM 33 N LYS A 633 7.715 -15.166 2.743 1.00 0.00 N ATOM 34 CA LYS A 633 6.426 -15.120 3.426 1.00 0.00 C ATOM 35 C LYS A 633 5.894 -16.523 3.695 1.00 0.00 C ATOM 36 O LYS A 633 5.361 -16.798 4.770 1.00 0.00 O ATOM 37 CB LYS A 633 5.416 -14.335 2.587 1.00 0.00 C ATOM 38 CG LYS A 633 5.248 -14.878 1.178 1.00 0.00 C ATOM 39 CD LYS A 633 4.940 -13.768 0.186 1.00 0.00 C ATOM 40 CE LYS A 633 3.572 -13.158 0.442 1.00 0.00 C ATOM 41 NZ LYS A 633 3.667 -11.873 1.188 1.00 0.00 N ATOM 0 H LYS A 633 7.756 -14.609 1.890 1.00 0.00 H new ATOM 0 HA LYS A 633 6.570 -14.620 4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 633 4.449 -14.348 3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 633 5.733 -13.294 2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 633 6.158 -15.395 0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 633 4.444 -15.613 1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 633 5.704 -12.994 0.256 1.00 0.00 H new ATOM 0 HD3 LYS A 633 4.979 -14.164 -0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 633 3.066 -12.989 -0.509 1.00 0.00 H new ATOM 0 HE3 LYS A 633 2.961 -13.862 1.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 2.730 -11.423 1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 4.000 -12.057 2.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 4.337 -11.240 0.706 1.00 0.00 H new ATOM 55 N THR A 634 6.045 -17.409 2.716 1.00 0.00 N ATOM 56 CA THR A 634 5.576 -18.787 2.863 1.00 0.00 C ATOM 57 C THR A 634 5.932 -19.649 1.661 1.00 0.00 C ATOM 58 O THR A 634 6.008 -20.873 1.756 1.00 0.00 O ATOM 59 CB THR A 634 4.063 -18.823 3.107 1.00 0.00 C ATOM 60 OG1 THR A 634 3.490 -17.535 2.938 1.00 0.00 O ATOM 61 CG2 THR A 634 3.692 -19.321 4.489 1.00 0.00 C ATOM 0 H THR A 634 6.484 -17.203 1.819 1.00 0.00 H new ATOM 0 HA THR A 634 6.089 -19.204 3.730 1.00 0.00 H new ATOM 0 HB THR A 634 3.669 -19.523 2.370 1.00 0.00 H new ATOM 0 HG1 THR A 634 2.524 -17.583 3.097 1.00 0.00 H new ATOM 0 HG21 THR A 634 2.607 -19.322 4.596 1.00 0.00 H new ATOM 0 HG22 THR A 634 4.071 -20.334 4.625 1.00 0.00 H new ATOM 0 HG23 THR A 634 4.131 -18.666 5.242 1.00 0.00 H new ATOM 69 N LEU A 635 6.156 -18.995 0.548 1.00 0.00 N ATOM 70 CA LEU A 635 6.520 -19.670 -0.693 1.00 0.00 C ATOM 71 C LEU A 635 6.665 -18.678 -1.840 1.00 0.00 C ATOM 72 O LEU A 635 7.732 -18.573 -2.443 1.00 0.00 O ATOM 73 CB LEU A 635 5.504 -20.758 -1.055 1.00 0.00 C ATOM 74 CG LEU A 635 5.733 -21.439 -2.411 1.00 0.00 C ATOM 75 CD1 LEU A 635 5.169 -20.590 -3.540 1.00 0.00 C ATOM 76 CD2 LEU A 635 7.216 -21.707 -2.634 1.00 0.00 C ATOM 0 H LEU A 635 6.094 -17.980 0.467 1.00 0.00 H new ATOM 0 HA LEU A 635 7.486 -20.147 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 635 5.519 -21.520 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 635 4.507 -20.318 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 635 5.208 -22.394 -2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 635 5.342 -21.090 -4.493 1.00 0.00 H new ATOM 0 HD12 LEU A 635 4.098 -20.452 -3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 635 5.663 -19.618 -3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 635 7.357 -22.190 -3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 635 7.763 -20.764 -2.616 1.00 0.00 H new ATOM 0 HD23 LEU A 635 7.591 -22.359 -1.845 1.00 0.00 H new ATOM 88 N PRO A 636 5.603 -17.922 -2.153 1.00 0.00 N ATOM 89 CA PRO A 636 5.655 -16.935 -3.226 1.00 0.00 C ATOM 90 C PRO A 636 6.764 -15.924 -2.970 1.00 0.00 C ATOM 91 O PRO A 636 7.244 -15.263 -3.890 1.00 0.00 O ATOM 92 CB PRO A 636 4.276 -16.263 -3.196 1.00 0.00 C ATOM 93 CG PRO A 636 3.649 -16.668 -1.902 1.00 0.00 C ATOM 94 CD PRO A 636 4.300 -17.957 -1.482 1.00 0.00 C ATOM 0 HA PRO A 636 5.871 -17.382 -4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 636 4.369 -15.179 -3.262 1.00 0.00 H new ATOM 0 HB3 PRO A 636 3.667 -16.583 -4.042 1.00 0.00 H new ATOM 0 HG2 PRO A 636 3.795 -15.898 -1.145 1.00 0.00 H new ATOM 0 HG3 PRO A 636 2.573 -16.800 -2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 636 4.409 -18.017 -0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 636 3.713 -18.822 -1.792 1.00 0.00 H new ATOM 102 N ASP A 637 7.176 -15.841 -1.701 1.00 0.00 N ATOM 103 CA ASP A 637 8.245 -14.946 -1.268 1.00 0.00 C ATOM 104 C ASP A 637 8.321 -13.680 -2.114 1.00 0.00 C ATOM 105 O ASP A 637 9.404 -13.204 -2.456 1.00 0.00 O ATOM 106 CB ASP A 637 9.573 -15.699 -1.285 1.00 0.00 C ATOM 107 CG ASP A 637 10.182 -15.801 -2.672 1.00 0.00 C ATOM 108 OD1 ASP A 637 11.148 -15.060 -2.952 1.00 0.00 O ATOM 109 OD2 ASP A 637 9.694 -16.622 -3.477 1.00 0.00 O ATOM 0 H ASP A 637 6.774 -16.396 -0.946 1.00 0.00 H new ATOM 0 HA ASP A 637 8.024 -14.621 -0.251 1.00 0.00 H new ATOM 0 HB2 ASP A 637 10.277 -15.197 -0.622 1.00 0.00 H new ATOM 0 HB3 ASP A 637 9.420 -16.702 -0.887 1.00 0.00 H new ATOM 114 N GLN A 638 7.154 -13.148 -2.439 1.00 0.00 N ATOM 115 CA GLN A 638 7.043 -11.932 -3.243 1.00 0.00 C ATOM 116 C GLN A 638 8.000 -11.962 -4.431 1.00 0.00 C ATOM 117 O GLN A 638 8.804 -11.048 -4.622 1.00 0.00 O ATOM 118 CB GLN A 638 7.312 -10.700 -2.379 1.00 0.00 C ATOM 119 CG GLN A 638 8.681 -10.702 -1.721 1.00 0.00 C ATOM 120 CD GLN A 638 9.044 -9.356 -1.127 1.00 0.00 C ATOM 121 OE1 GLN A 638 8.316 -8.815 -0.295 1.00 0.00 O ATOM 122 NE2 GLN A 638 10.176 -8.806 -1.552 1.00 0.00 N ATOM 0 H GLN A 638 6.257 -13.542 -2.156 1.00 0.00 H new ATOM 0 HA GLN A 638 6.026 -11.879 -3.632 1.00 0.00 H new ATOM 0 HB2 GLN A 638 7.217 -9.807 -2.996 1.00 0.00 H new ATOM 0 HB3 GLN A 638 6.547 -10.636 -1.605 1.00 0.00 H new ATOM 0 HG2 GLN A 638 8.702 -11.459 -0.937 1.00 0.00 H new ATOM 0 HG3 GLN A 638 9.433 -10.985 -2.457 1.00 0.00 H new ATOM 0 HE21 GLN A 638 10.750 -9.289 -2.243 1.00 0.00 H new ATOM 0 HE22 GLN A 638 10.471 -7.900 -1.187 1.00 0.00 H new ATOM 131 N GLY A 639 7.904 -13.020 -5.227 1.00 0.00 N ATOM 132 CA GLY A 639 8.762 -13.157 -6.389 1.00 0.00 C ATOM 133 C GLY A 639 7.991 -13.549 -7.633 1.00 0.00 C ATOM 134 O GLY A 639 8.184 -12.969 -8.701 1.00 0.00 O ATOM 0 H GLY A 639 7.246 -13.787 -5.088 1.00 0.00 H new ATOM 0 HA2 GLY A 639 9.280 -12.215 -6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 639 9.526 -13.908 -6.187 1.00 0.00 H new ATOM 138 N ASP A 640 7.111 -14.536 -7.493 1.00 0.00 N ATOM 139 CA ASP A 640 6.304 -15.006 -8.613 1.00 0.00 C ATOM 140 C ASP A 640 4.903 -14.404 -8.563 1.00 0.00 C ATOM 141 O ASP A 640 4.247 -14.249 -9.594 1.00 0.00 O ATOM 142 CB ASP A 640 6.216 -16.533 -8.601 1.00 0.00 C ATOM 143 CG ASP A 640 7.581 -17.191 -8.564 1.00 0.00 C ATOM 144 OD1 ASP A 640 7.726 -18.220 -7.871 1.00 0.00 O ATOM 145 OD2 ASP A 640 8.506 -16.678 -9.230 1.00 0.00 O ATOM 0 H ASP A 640 6.939 -15.025 -6.615 1.00 0.00 H new ATOM 0 HA ASP A 640 6.786 -14.685 -9.536 1.00 0.00 H new ATOM 0 HB2 ASP A 640 5.638 -16.854 -7.735 1.00 0.00 H new ATOM 0 HB3 ASP A 640 5.677 -16.870 -9.487 1.00 0.00 H new ATOM 150 N ASN A 641 4.450 -14.066 -7.360 1.00 0.00 N ATOM 151 CA ASN A 641 3.129 -13.480 -7.177 1.00 0.00 C ATOM 152 C ASN A 641 3.124 -12.510 -5.998 1.00 0.00 C ATOM 153 O ASN A 641 2.523 -12.781 -4.958 1.00 0.00 O ATOM 154 CB ASN A 641 2.087 -14.580 -6.959 1.00 0.00 C ATOM 155 CG ASN A 641 0.770 -14.274 -7.645 1.00 0.00 C ATOM 156 OD1 ASN A 641 0.200 -13.198 -7.468 1.00 0.00 O ATOM 157 ND2 ASN A 641 0.279 -15.224 -8.434 1.00 0.00 N ATOM 0 H ASN A 641 4.980 -14.188 -6.497 1.00 0.00 H new ATOM 0 HA ASN A 641 2.874 -12.925 -8.080 1.00 0.00 H new ATOM 0 HB2 ASN A 641 2.478 -15.526 -7.334 1.00 0.00 H new ATOM 0 HB3 ASN A 641 1.916 -14.707 -5.890 1.00 0.00 H new ATOM 0 HD21 ASN A 641 -0.604 -15.076 -8.922 1.00 0.00 H new ATOM 0 HD22 ASN A 641 0.786 -16.101 -8.552 1.00 0.00 H new ATOM 164 N ASP A 642 3.799 -11.378 -6.169 1.00 0.00 N ATOM 165 CA ASP A 642 3.877 -10.364 -5.122 1.00 0.00 C ATOM 166 C ASP A 642 2.804 -9.295 -5.313 1.00 0.00 C ATOM 167 O ASP A 642 2.363 -8.666 -4.352 1.00 0.00 O ATOM 168 CB ASP A 642 5.262 -9.714 -5.120 1.00 0.00 C ATOM 169 CG ASP A 642 5.552 -8.963 -6.406 1.00 0.00 C ATOM 170 OD1 ASP A 642 5.607 -9.612 -7.472 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.722 -7.728 -6.347 1.00 0.00 O ATOM 0 H ASP A 642 4.301 -11.139 -7.024 1.00 0.00 H new ATOM 0 HA ASP A 642 3.707 -10.854 -4.163 1.00 0.00 H new ATOM 0 HB2 ASP A 642 5.336 -9.027 -4.277 1.00 0.00 H new ATOM 0 HB3 ASP A 642 6.021 -10.483 -4.973 1.00 0.00 H new ATOM 176 N ASN A 643 2.394 -9.095 -6.559 1.00 0.00 N ATOM 177 CA ASN A 643 1.380 -8.101 -6.889 1.00 0.00 C ATOM 178 C ASN A 643 0.012 -8.463 -6.314 1.00 0.00 C ATOM 179 O ASN A 643 -0.850 -7.598 -6.160 1.00 0.00 O ATOM 180 CB ASN A 643 1.273 -7.954 -8.404 1.00 0.00 C ATOM 181 CG ASN A 643 1.124 -9.291 -9.105 1.00 0.00 C ATOM 182 OD1 ASN A 643 0.979 -10.329 -8.460 1.00 0.00 O ATOM 183 ND2 ASN A 643 1.160 -9.271 -10.432 1.00 0.00 N ATOM 0 H ASN A 643 2.751 -9.612 -7.363 1.00 0.00 H new ATOM 0 HA ASN A 643 1.690 -7.157 -6.441 1.00 0.00 H new ATOM 0 HB2 ASN A 643 0.418 -7.323 -8.646 1.00 0.00 H new ATOM 0 HB3 ASN A 643 2.161 -7.446 -8.781 1.00 0.00 H new ATOM 0 HD21 ASN A 643 1.066 -10.140 -10.958 1.00 0.00 H new ATOM 0 HD22 ASN A 643 1.282 -8.387 -10.926 1.00 0.00 H new ATOM 190 N TRP A 644 -0.190 -9.741 -6.005 1.00 0.00 N ATOM 191 CA TRP A 644 -1.465 -10.201 -5.458 1.00 0.00 C ATOM 192 C TRP A 644 -1.926 -9.311 -4.305 1.00 0.00 C ATOM 193 O TRP A 644 -3.125 -9.161 -4.065 1.00 0.00 O ATOM 194 CB TRP A 644 -1.346 -11.649 -4.978 1.00 0.00 C ATOM 195 CG TRP A 644 -0.494 -11.795 -3.756 1.00 0.00 C ATOM 196 CD1 TRP A 644 0.739 -11.251 -3.557 1.00 0.00 C ATOM 197 CD2 TRP A 644 -0.812 -12.521 -2.565 1.00 0.00 C ATOM 198 NE1 TRP A 644 1.213 -11.598 -2.315 1.00 0.00 N ATOM 199 CE2 TRP A 644 0.277 -12.377 -1.686 1.00 0.00 C ATOM 200 CE3 TRP A 644 -1.912 -13.280 -2.157 1.00 0.00 C ATOM 201 CZ2 TRP A 644 0.297 -12.964 -0.423 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -1.891 -13.861 -0.904 1.00 0.00 C ATOM 203 CH2 TRP A 644 -0.793 -13.700 -0.049 1.00 0.00 C ATOM 0 H TRP A 644 0.509 -10.474 -6.123 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.208 -10.145 -6.254 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -2.342 -12.039 -4.768 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -0.928 -12.258 -5.780 1.00 0.00 H new ATOM 0 HD1 TRP A 644 1.267 -10.637 -4.271 1.00 0.00 H new ATOM 0 HE1 TRP A 644 2.114 -11.321 -1.925 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -2.763 -13.410 -2.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 1.143 -12.842 0.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -2.736 -14.450 -0.578 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -0.808 -14.166 0.925 1.00 0.00 H new ATOM 214 N TRP A 645 -0.968 -8.727 -3.591 1.00 0.00 N ATOM 215 CA TRP A 645 -1.283 -7.860 -2.462 1.00 0.00 C ATOM 216 C TRP A 645 -0.413 -6.603 -2.458 1.00 0.00 C ATOM 217 O TRP A 645 -0.348 -5.893 -1.454 1.00 0.00 O ATOM 218 CB TRP A 645 -1.103 -8.622 -1.147 1.00 0.00 C ATOM 219 CG TRP A 645 -1.811 -7.986 0.010 1.00 0.00 C ATOM 220 CD1 TRP A 645 -3.138 -8.088 0.315 1.00 0.00 C ATOM 221 CD2 TRP A 645 -1.230 -7.148 1.016 1.00 0.00 C ATOM 222 NE1 TRP A 645 -3.417 -7.365 1.450 1.00 0.00 N ATOM 223 CE2 TRP A 645 -2.263 -6.780 1.899 1.00 0.00 C ATOM 224 CE3 TRP A 645 0.063 -6.675 1.257 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -2.042 -5.960 3.004 1.00 0.00 C ATOM 226 CZ3 TRP A 645 0.280 -5.862 2.354 1.00 0.00 C ATOM 227 CH2 TRP A 645 -0.767 -5.512 3.215 1.00 0.00 C ATOM 0 H TRP A 645 0.029 -8.838 -3.774 1.00 0.00 H new ATOM 0 HA TRP A 645 -2.323 -7.549 -2.563 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -1.470 -9.641 -1.273 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -0.039 -8.692 -0.919 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -3.862 -8.654 -0.252 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -4.335 -7.278 1.887 1.00 0.00 H new ATOM 0 HE3 TRP A 645 0.877 -6.940 0.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -2.848 -5.688 3.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 1.275 -5.490 2.550 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -0.564 -4.875 4.063 1.00 0.00 H new ATOM 238 N THR A 646 0.251 -6.325 -3.578 1.00 0.00 N ATOM 239 CA THR A 646 1.104 -5.144 -3.679 1.00 0.00 C ATOM 240 C THR A 646 1.289 -4.711 -5.133 1.00 0.00 C ATOM 241 O THR A 646 2.278 -4.062 -5.475 1.00 0.00 O ATOM 242 CB THR A 646 2.465 -5.410 -3.023 1.00 0.00 C ATOM 243 OG1 THR A 646 3.113 -4.192 -2.705 1.00 0.00 O ATOM 244 CG2 THR A 646 3.413 -6.221 -3.883 1.00 0.00 C ATOM 0 H THR A 646 0.215 -6.897 -4.422 1.00 0.00 H new ATOM 0 HA THR A 646 0.610 -4.330 -3.149 1.00 0.00 H new ATOM 0 HB THR A 646 2.237 -5.989 -2.128 1.00 0.00 H new ATOM 0 HG1 THR A 646 3.107 -3.604 -3.489 1.00 0.00 H new ATOM 0 HG21 THR A 646 4.353 -6.367 -3.351 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.966 -7.191 -4.102 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.603 -5.690 -4.816 1.00 0.00 H new ATOM 252 N GLY A 647 0.332 -5.069 -5.984 1.00 0.00 N ATOM 253 CA GLY A 647 0.412 -4.703 -7.387 1.00 0.00 C ATOM 254 C GLY A 647 -0.946 -4.369 -7.973 1.00 0.00 C ATOM 255 O GLY A 647 -1.383 -3.219 -7.933 1.00 0.00 O ATOM 0 H GLY A 647 -0.497 -5.605 -5.727 1.00 0.00 H new ATOM 0 HA2 GLY A 647 1.075 -3.845 -7.499 1.00 0.00 H new ATOM 0 HA3 GLY A 647 0.856 -5.524 -7.950 1.00 0.00 H new ATOM 259 N TRP A 648 -1.616 -5.380 -8.516 1.00 0.00 N ATOM 260 CA TRP A 648 -2.935 -5.196 -9.111 1.00 0.00 C ATOM 261 C TRP A 648 -3.997 -4.984 -8.035 1.00 0.00 C ATOM 262 O TRP A 648 -5.065 -4.439 -8.308 1.00 0.00 O ATOM 263 CB TRP A 648 -3.301 -6.400 -9.981 1.00 0.00 C ATOM 264 CG TRP A 648 -3.330 -7.695 -9.227 1.00 0.00 C ATOM 265 CD1 TRP A 648 -2.395 -8.687 -9.269 1.00 0.00 C ATOM 266 CD2 TRP A 648 -4.348 -8.138 -8.323 1.00 0.00 C ATOM 267 NE1 TRP A 648 -2.768 -9.722 -8.446 1.00 0.00 N ATOM 268 CE2 TRP A 648 -3.963 -9.409 -7.853 1.00 0.00 C ATOM 269 CE3 TRP A 648 -5.546 -7.585 -7.864 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -4.734 -10.133 -6.948 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -6.311 -8.305 -6.965 1.00 0.00 C ATOM 272 CH2 TRP A 648 -5.902 -9.567 -6.515 1.00 0.00 C ATOM 0 H TRP A 648 -1.266 -6.337 -8.556 1.00 0.00 H new ATOM 0 HA TRP A 648 -2.900 -4.305 -9.737 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -4.279 -6.229 -10.432 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -2.583 -6.480 -10.797 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -1.493 -8.663 -9.863 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -2.241 -10.583 -8.300 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -5.869 -6.613 -8.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -4.421 -11.107 -6.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -7.239 -7.888 -6.604 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -6.521 -10.104 -5.812 1.00 0.00 H new ATOM 283 N ARG A 649 -3.693 -5.413 -6.812 1.00 0.00 N ATOM 284 CA ARG A 649 -4.610 -5.266 -5.693 1.00 0.00 C ATOM 285 C ARG A 649 -4.440 -3.899 -5.048 1.00 0.00 C ATOM 286 O ARG A 649 -5.288 -3.451 -4.277 1.00 0.00 O ATOM 287 CB ARG A 649 -4.362 -6.366 -4.659 1.00 0.00 C ATOM 288 CG ARG A 649 -5.403 -6.408 -3.551 1.00 0.00 C ATOM 289 CD ARG A 649 -4.775 -6.757 -2.211 1.00 0.00 C ATOM 290 NE ARG A 649 -5.576 -6.275 -1.087 1.00 0.00 N ATOM 291 CZ ARG A 649 -5.532 -5.027 -0.625 1.00 0.00 C ATOM 292 NH1 ARG A 649 -4.734 -4.129 -1.190 1.00 0.00 N ATOM 293 NH2 ARG A 649 -6.290 -4.675 0.405 1.00 0.00 N ATOM 0 H ARG A 649 -2.812 -5.868 -6.574 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.630 -5.355 -6.066 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -4.344 -7.331 -5.165 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -3.377 -6.220 -4.215 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -5.900 -5.441 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -6.169 -7.143 -3.798 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -4.659 -7.838 -2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -3.776 -6.325 -2.156 1.00 0.00 H new ATOM 0 HE ARG A 649 -6.206 -6.934 -0.630 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -4.150 -4.393 -1.983 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -4.705 -3.175 -0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -6.906 -5.360 0.843 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -6.257 -3.719 0.760 1.00 0.00 H new ATOM 307 N GLN A 650 -3.332 -3.239 -5.371 1.00 0.00 N ATOM 308 CA GLN A 650 -3.043 -1.926 -4.827 1.00 0.00 C ATOM 309 C GLN A 650 -4.004 -0.883 -5.390 1.00 0.00 C ATOM 310 O GLN A 650 -4.240 0.155 -4.772 1.00 0.00 O ATOM 311 CB GLN A 650 -1.597 -1.530 -5.136 1.00 0.00 C ATOM 312 CG GLN A 650 -0.641 -1.767 -3.979 1.00 0.00 C ATOM 313 CD GLN A 650 -0.429 -0.526 -3.135 1.00 0.00 C ATOM 314 OE1 GLN A 650 -0.867 -0.459 -1.987 1.00 0.00 O ATOM 315 NE2 GLN A 650 0.247 0.467 -3.703 1.00 0.00 N ATOM 0 H GLN A 650 -2.621 -3.597 -6.009 1.00 0.00 H new ATOM 0 HA GLN A 650 -3.175 -1.968 -3.746 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -1.252 -2.094 -6.003 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -1.568 -0.475 -5.410 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -1.029 -2.568 -3.350 1.00 0.00 H new ATOM 0 HG3 GLN A 650 0.319 -2.105 -4.369 1.00 0.00 H new ATOM 0 HE21 GLN A 650 0.592 0.368 -4.658 1.00 0.00 H new ATOM 0 HE22 GLN A 650 0.421 1.328 -3.184 1.00 0.00 H new ATOM 324 N TRP A 651 -4.554 -1.167 -6.568 1.00 0.00 N ATOM 325 CA TRP A 651 -5.486 -0.252 -7.214 1.00 0.00 C ATOM 326 C TRP A 651 -6.347 -0.981 -8.243 1.00 0.00 C ATOM 327 O TRP A 651 -6.345 -0.636 -9.425 1.00 0.00 O ATOM 328 CB TRP A 651 -4.722 0.891 -7.884 1.00 0.00 C ATOM 329 CG TRP A 651 -3.678 0.422 -8.851 1.00 0.00 C ATOM 330 CD1 TRP A 651 -2.554 -0.295 -8.559 1.00 0.00 C ATOM 331 CD2 TRP A 651 -3.661 0.639 -10.267 1.00 0.00 C ATOM 332 NE1 TRP A 651 -1.839 -0.539 -9.707 1.00 0.00 N ATOM 333 CE2 TRP A 651 -2.497 0.025 -10.768 1.00 0.00 C ATOM 334 CE3 TRP A 651 -4.516 1.291 -11.159 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -2.169 0.045 -12.122 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -4.189 1.311 -12.502 1.00 0.00 C ATOM 337 CH2 TRP A 651 -3.025 0.691 -12.972 1.00 0.00 C ATOM 0 H TRP A 651 -4.370 -2.022 -7.092 1.00 0.00 H new ATOM 0 HA TRP A 651 -6.145 0.158 -6.448 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -5.430 1.533 -8.408 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -4.247 1.501 -7.115 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -2.268 -0.623 -7.570 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -0.961 -1.056 -9.760 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -5.417 1.771 -10.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -1.272 -0.432 -12.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -4.842 1.813 -13.200 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -2.798 0.723 -14.027 1.00 0.00 H new ATOM 348 N ILE A 652 -7.088 -1.986 -7.786 1.00 0.00 N ATOM 349 CA ILE A 652 -7.959 -2.754 -8.675 1.00 0.00 C ATOM 350 C ILE A 652 -9.082 -1.878 -9.223 1.00 0.00 C ATOM 351 O ILE A 652 -9.353 -1.879 -10.424 1.00 0.00 O ATOM 352 CB ILE A 652 -8.599 -3.977 -7.976 1.00 0.00 C ATOM 353 CG1 ILE A 652 -7.704 -4.509 -6.855 1.00 0.00 C ATOM 354 CG2 ILE A 652 -8.882 -5.072 -8.994 1.00 0.00 C ATOM 355 CD1 ILE A 652 -8.194 -4.153 -5.469 1.00 0.00 C ATOM 0 H ILE A 652 -7.104 -2.288 -6.812 1.00 0.00 H new ATOM 0 HA ILE A 652 -7.320 -3.110 -9.483 1.00 0.00 H new ATOM 0 HB ILE A 652 -9.539 -3.657 -7.527 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -7.636 -5.594 -6.940 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -6.697 -4.115 -6.988 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -9.332 -5.928 -8.492 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -9.567 -4.695 -9.753 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -7.949 -5.378 -9.468 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -7.511 -4.563 -4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -8.236 -3.069 -5.365 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -9.189 -4.571 -5.317 1.00 0.00 H new ATOM 367 N PRO A 653 -9.759 -1.120 -8.341 1.00 0.00 N ATOM 368 CA PRO A 653 -10.856 -0.247 -8.726 1.00 0.00 C ATOM 369 C PRO A 653 -10.387 1.156 -9.112 1.00 0.00 C ATOM 370 O PRO A 653 -10.325 1.492 -10.294 1.00 0.00 O ATOM 371 CB PRO A 653 -11.720 -0.208 -7.463 1.00 0.00 C ATOM 372 CG PRO A 653 -10.804 -0.538 -6.320 1.00 0.00 C ATOM 373 CD PRO A 653 -9.510 -1.060 -6.895 1.00 0.00 C ATOM 0 HA PRO A 653 -11.381 -0.609 -9.610 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -12.171 0.775 -7.330 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -12.537 -0.927 -7.528 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -10.621 0.347 -5.711 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -11.260 -1.284 -5.669 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -8.675 -0.400 -6.661 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -9.262 -2.042 -6.492 1.00 0.00 H new ATOM 381 N ALA A 654 -10.058 1.971 -8.110 1.00 0.00 N ATOM 382 CA ALA A 654 -9.596 3.337 -8.342 1.00 0.00 C ATOM 383 C ALA A 654 -9.576 4.128 -7.042 1.00 0.00 C ATOM 384 O ALA A 654 -10.555 4.783 -6.685 1.00 0.00 O ATOM 385 CB ALA A 654 -10.476 4.040 -9.366 1.00 0.00 C ATOM 0 H ALA A 654 -10.104 1.706 -7.126 1.00 0.00 H new ATOM 0 HA ALA A 654 -8.580 3.284 -8.734 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -10.112 5.056 -9.522 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -10.444 3.494 -10.309 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -11.503 4.074 -9.001 1.00 0.00 H new ATOM 391 N GLY A 655 -8.455 4.062 -6.337 1.00 0.00 N ATOM 392 CA GLY A 655 -8.326 4.776 -5.081 1.00 0.00 C ATOM 393 C GLY A 655 -8.452 3.864 -3.879 1.00 0.00 C ATOM 394 O GLY A 655 -9.184 4.163 -2.936 1.00 0.00 O ATOM 0 H GLY A 655 -7.632 3.527 -6.612 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -7.360 5.280 -5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -9.091 5.550 -5.027 1.00 0.00 H new ATOM 398 N ILE A 656 -7.734 2.747 -3.915 1.00 0.00 N ATOM 399 CA ILE A 656 -7.758 1.782 -2.824 1.00 0.00 C ATOM 400 C ILE A 656 -6.396 1.692 -2.136 1.00 0.00 C ATOM 401 O ILE A 656 -6.314 1.478 -0.927 1.00 0.00 O ATOM 402 CB ILE A 656 -8.162 0.390 -3.330 1.00 0.00 C ATOM 403 CG1 ILE A 656 -8.491 -0.535 -2.158 1.00 0.00 C ATOM 404 CG2 ILE A 656 -7.050 -0.190 -4.182 1.00 0.00 C ATOM 405 CD1 ILE A 656 -9.769 -0.165 -1.436 1.00 0.00 C ATOM 0 H ILE A 656 -7.126 2.487 -4.692 1.00 0.00 H new ATOM 0 HA ILE A 656 -8.498 2.130 -2.103 1.00 0.00 H new ATOM 0 HB ILE A 656 -9.059 0.483 -3.943 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -8.574 -1.558 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -7.664 -0.517 -1.448 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -7.342 -1.178 -4.538 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -6.866 0.464 -5.035 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -6.141 -0.273 -3.586 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -9.939 -0.864 -0.617 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -9.683 0.846 -1.038 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -10.607 -0.211 -2.132 1.00 0.00 H new ATOM 417 N GLY A 657 -5.331 1.858 -2.918 1.00 0.00 N ATOM 418 CA GLY A 657 -3.990 1.795 -2.372 1.00 0.00 C ATOM 419 C GLY A 657 -3.147 2.967 -2.821 1.00 0.00 C ATOM 420 O GLY A 657 -2.496 3.624 -2.008 1.00 0.00 O ATOM 0 H GLY A 657 -5.376 2.035 -3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -4.041 1.779 -1.283 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -3.514 0.865 -2.682 1.00 0.00 H new ATOM 424 N VAL A 658 -3.174 3.238 -4.120 1.00 0.00 N ATOM 425 CA VAL A 658 -2.424 4.349 -4.681 1.00 0.00 C ATOM 426 C VAL A 658 -3.039 5.666 -4.235 1.00 0.00 C ATOM 427 O VAL A 658 -2.338 6.596 -3.840 1.00 0.00 O ATOM 428 CB VAL A 658 -2.399 4.279 -6.221 1.00 0.00 C ATOM 429 CG1 VAL A 658 -3.790 4.511 -6.798 1.00 0.00 C ATOM 430 CG2 VAL A 658 -1.402 5.277 -6.788 1.00 0.00 C ATOM 0 H VAL A 658 -3.708 2.702 -4.803 1.00 0.00 H new ATOM 0 HA VAL A 658 -1.398 4.285 -4.319 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.079 3.278 -6.511 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.746 4.457 -7.886 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -4.471 3.747 -6.424 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -4.149 5.496 -6.498 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.400 5.211 -7.876 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -1.685 6.285 -6.486 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.405 5.051 -6.409 1.00 0.00 H new ATOM 440 N THR A 659 -4.362 5.717 -4.279 1.00 0.00 N ATOM 441 CA THR A 659 -5.104 6.892 -3.853 1.00 0.00 C ATOM 442 C THR A 659 -6.016 6.528 -2.680 1.00 0.00 C ATOM 443 O THR A 659 -6.508 7.401 -1.969 1.00 0.00 O ATOM 444 CB THR A 659 -5.914 7.474 -5.017 1.00 0.00 C ATOM 445 OG1 THR A 659 -5.053 8.045 -5.986 1.00 0.00 O ATOM 446 CG2 THR A 659 -6.897 8.546 -4.593 1.00 0.00 C ATOM 0 H THR A 659 -4.948 4.950 -4.609 1.00 0.00 H new ATOM 0 HA THR A 659 -4.400 7.657 -3.525 1.00 0.00 H new ATOM 0 HB THR A 659 -6.475 6.633 -5.425 1.00 0.00 H new ATOM 0 HG1 THR A 659 -5.586 8.410 -6.723 1.00 0.00 H new ATOM 0 HG21 THR A 659 -7.435 8.913 -5.467 1.00 0.00 H new ATOM 0 HG22 THR A 659 -7.607 8.127 -3.879 1.00 0.00 H new ATOM 0 HG23 THR A 659 -6.358 9.371 -4.127 1.00 0.00 H new ATOM 454 N GLY A 660 -6.229 5.225 -2.479 1.00 0.00 N ATOM 455 CA GLY A 660 -7.061 4.766 -1.387 1.00 0.00 C ATOM 456 C GLY A 660 -6.305 4.704 -0.072 1.00 0.00 C ATOM 457 O GLY A 660 -6.756 5.241 0.940 1.00 0.00 O ATOM 0 H GLY A 660 -5.836 4.482 -3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -7.917 5.433 -1.280 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -7.455 3.778 -1.624 1.00 0.00 H new ATOM 461 N VAL A 661 -5.148 4.047 -0.094 1.00 0.00 N ATOM 462 CA VAL A 661 -4.309 3.909 1.093 1.00 0.00 C ATOM 463 C VAL A 661 -3.448 5.149 1.293 1.00 0.00 C ATOM 464 O VAL A 661 -3.555 5.840 2.305 1.00 0.00 O ATOM 465 CB VAL A 661 -3.409 2.654 1.007 1.00 0.00 C ATOM 466 CG1 VAL A 661 -2.329 2.673 2.081 1.00 0.00 C ATOM 467 CG2 VAL A 661 -4.249 1.389 1.119 1.00 0.00 C ATOM 0 H VAL A 661 -4.768 3.599 -0.928 1.00 0.00 H new ATOM 0 HA VAL A 661 -4.974 3.796 1.949 1.00 0.00 H new ATOM 0 HB VAL A 661 -2.915 2.662 0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 661 -1.713 1.778 1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -1.704 3.557 1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -2.796 2.698 3.066 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -3.601 0.515 1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -4.774 1.384 2.074 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -4.975 1.361 0.306 1.00 0.00 H new ATOM 477 N VAL A 662 -2.589 5.414 0.312 1.00 0.00 N ATOM 478 CA VAL A 662 -1.691 6.561 0.349 1.00 0.00 C ATOM 479 C VAL A 662 -2.395 7.808 0.872 1.00 0.00 C ATOM 480 O VAL A 662 -1.784 8.651 1.525 1.00 0.00 O ATOM 481 CB VAL A 662 -1.133 6.848 -1.057 1.00 0.00 C ATOM 482 CG1 VAL A 662 -0.467 8.220 -1.119 1.00 0.00 C ATOM 483 CG2 VAL A 662 -0.158 5.757 -1.474 1.00 0.00 C ATOM 0 H VAL A 662 -2.497 4.841 -0.527 1.00 0.00 H new ATOM 0 HA VAL A 662 -0.875 6.313 1.028 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.969 6.853 -1.757 1.00 0.00 H new ATOM 0 HG11 VAL A 662 -0.083 8.393 -2.124 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -1.197 8.990 -0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 662 0.356 8.258 -0.405 1.00 0.00 H new ATOM 0 HG21 VAL A 662 0.227 5.975 -2.470 1.00 0.00 H new ATOM 0 HG22 VAL A 662 0.669 5.718 -0.765 1.00 0.00 H new ATOM 0 HG23 VAL A 662 -0.671 4.795 -1.486 1.00 0.00 H new ATOM 493 N ILE A 663 -3.676 7.920 0.571 1.00 0.00 N ATOM 494 CA ILE A 663 -4.460 9.066 0.997 1.00 0.00 C ATOM 495 C ILE A 663 -4.816 8.982 2.479 1.00 0.00 C ATOM 496 O ILE A 663 -4.825 9.992 3.183 1.00 0.00 O ATOM 497 CB ILE A 663 -5.734 9.185 0.139 1.00 0.00 C ATOM 498 CG1 ILE A 663 -6.124 10.653 -0.038 1.00 0.00 C ATOM 499 CG2 ILE A 663 -6.887 8.388 0.735 1.00 0.00 C ATOM 500 CD1 ILE A 663 -7.085 10.891 -1.182 1.00 0.00 C ATOM 0 H ILE A 663 -4.197 7.229 0.031 1.00 0.00 H new ATOM 0 HA ILE A 663 -3.853 9.960 0.856 1.00 0.00 H new ATOM 0 HB ILE A 663 -5.516 8.762 -0.841 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -6.576 11.014 0.886 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -5.222 11.242 -0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -7.769 8.496 0.103 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -6.609 7.336 0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -7.109 8.762 1.735 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -7.317 11.954 -1.247 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -6.629 10.561 -2.115 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -8.003 10.329 -1.009 1.00 0.00 H new ATOM 512 N ALA A 664 -5.102 7.773 2.946 1.00 0.00 N ATOM 513 CA ALA A 664 -5.450 7.556 4.344 1.00 0.00 C ATOM 514 C ALA A 664 -4.201 7.477 5.217 1.00 0.00 C ATOM 515 O ALA A 664 -4.252 7.756 6.415 1.00 0.00 O ATOM 516 CB ALA A 664 -6.278 6.289 4.491 1.00 0.00 C ATOM 0 H ALA A 664 -5.100 6.927 2.376 1.00 0.00 H new ATOM 0 HA ALA A 664 -6.043 8.407 4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -6.531 6.139 5.541 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -7.194 6.383 3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -5.704 5.435 4.131 1.00 0.00 H new ATOM 522 N VAL A 665 -3.077 7.100 4.611 1.00 0.00 N ATOM 523 CA VAL A 665 -1.818 6.990 5.338 1.00 0.00 C ATOM 524 C VAL A 665 -1.129 8.344 5.417 1.00 0.00 C ATOM 525 O VAL A 665 -0.613 8.739 6.462 1.00 0.00 O ATOM 526 CB VAL A 665 -0.871 5.964 4.678 1.00 0.00 C ATOM 527 CG1 VAL A 665 -1.605 4.661 4.409 1.00 0.00 C ATOM 528 CG2 VAL A 665 -0.280 6.517 3.389 1.00 0.00 C ATOM 0 H VAL A 665 -3.014 6.866 3.620 1.00 0.00 H new ATOM 0 HA VAL A 665 -2.051 6.643 6.345 1.00 0.00 H new ATOM 0 HB VAL A 665 -0.051 5.767 5.369 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -0.923 3.949 3.944 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -1.973 4.250 5.349 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -2.446 4.848 3.741 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.383 5.775 2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -1.084 6.750 2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 665 0.285 7.423 3.607 1.00 0.00 H new ATOM 538 N ILE A 666 -1.134 9.049 4.294 1.00 0.00 N ATOM 539 CA ILE A 666 -0.526 10.361 4.200 1.00 0.00 C ATOM 540 C ILE A 666 -1.292 11.366 5.044 1.00 0.00 C ATOM 541 O ILE A 666 -0.703 12.255 5.651 1.00 0.00 O ATOM 542 CB ILE A 666 -0.509 10.837 2.737 1.00 0.00 C ATOM 543 CG1 ILE A 666 0.506 10.027 1.925 1.00 0.00 C ATOM 544 CG2 ILE A 666 -0.201 12.325 2.649 1.00 0.00 C ATOM 545 CD1 ILE A 666 1.948 10.322 2.283 1.00 0.00 C ATOM 0 H ILE A 666 -1.560 8.725 3.426 1.00 0.00 H new ATOM 0 HA ILE A 666 0.497 10.288 4.570 1.00 0.00 H new ATOM 0 HB ILE A 666 -1.501 10.675 2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 666 0.314 8.965 2.076 1.00 0.00 H new ATOM 0 HG13 ILE A 666 0.355 10.231 0.865 1.00 0.00 H new ATOM 0 HG21 ILE A 666 -0.195 12.634 1.604 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.963 12.887 3.189 1.00 0.00 H new ATOM 0 HG23 ILE A 666 0.776 12.521 3.091 1.00 0.00 H new ATOM 0 HD11 ILE A 666 2.608 9.711 1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 666 2.159 11.377 2.105 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.116 10.091 3.335 1.00 0.00 H new ATOM 557 N ALA A 667 -2.612 11.216 5.074 1.00 0.00 N ATOM 558 CA ALA A 667 -3.471 12.109 5.841 1.00 0.00 C ATOM 559 C ALA A 667 -2.840 12.451 7.187 1.00 0.00 C ATOM 560 O ALA A 667 -2.973 13.570 7.681 1.00 0.00 O ATOM 561 CB ALA A 667 -4.834 11.470 6.031 1.00 0.00 C ATOM 0 H ALA A 667 -3.111 10.481 4.573 1.00 0.00 H new ATOM 0 HA ALA A 667 -3.592 13.040 5.287 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -5.473 12.141 6.605 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -5.287 11.282 5.057 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -4.722 10.528 6.567 1.00 0.00 H new ATOM 567 N LEU A 668 -2.139 11.480 7.764 1.00 0.00 N ATOM 568 CA LEU A 668 -1.472 11.672 9.036 1.00 0.00 C ATOM 569 C LEU A 668 -0.097 12.303 8.839 1.00 0.00 C ATOM 570 O LEU A 668 0.161 13.414 9.300 1.00 0.00 O ATOM 571 CB LEU A 668 -1.321 10.330 9.745 1.00 0.00 C ATOM 572 CG LEU A 668 -0.543 10.378 11.057 1.00 0.00 C ATOM 573 CD1 LEU A 668 -0.865 11.655 11.819 1.00 0.00 C ATOM 574 CD2 LEU A 668 -0.859 9.152 11.896 1.00 0.00 C ATOM 0 H LEU A 668 -2.021 10.549 7.364 1.00 0.00 H new ATOM 0 HA LEU A 668 -2.078 12.344 9.644 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -2.314 9.927 9.943 1.00 0.00 H new ATOM 0 HB3 LEU A 668 -0.823 9.633 9.070 1.00 0.00 H new ATOM 0 HG LEU A 668 0.524 10.377 10.835 1.00 0.00 H new ATOM 0 HD11 LEU A 668 -0.302 11.674 12.752 1.00 0.00 H new ATOM 0 HD12 LEU A 668 -0.592 12.519 11.213 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -1.932 11.689 12.038 1.00 0.00 H new ATOM 0 HD21 LEU A 668 -0.299 9.196 12.830 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -1.927 9.126 12.114 1.00 0.00 H new ATOM 0 HD23 LEU A 668 -0.579 8.253 11.347 1.00 0.00 H new ATOM 586 N PHE A 669 0.781 11.581 8.146 1.00 0.00 N ATOM 587 CA PHE A 669 2.133 12.062 7.879 1.00 0.00 C ATOM 588 C PHE A 669 2.099 13.459 7.272 1.00 0.00 C ATOM 589 O PHE A 669 3.040 14.237 7.421 1.00 0.00 O ATOM 590 CB PHE A 669 2.858 11.095 6.939 1.00 0.00 C ATOM 591 CG PHE A 669 4.192 10.639 7.458 1.00 0.00 C ATOM 592 CD1 PHE A 669 5.241 11.535 7.591 1.00 0.00 C ATOM 593 CD2 PHE A 669 4.396 9.315 7.813 1.00 0.00 C ATOM 594 CE1 PHE A 669 6.469 11.118 8.068 1.00 0.00 C ATOM 595 CE2 PHE A 669 5.621 8.893 8.291 1.00 0.00 C ATOM 596 CZ PHE A 669 6.659 9.795 8.419 1.00 0.00 C ATOM 0 H PHE A 669 0.579 10.659 7.759 1.00 0.00 H new ATOM 0 HA PHE A 669 2.674 12.112 8.824 1.00 0.00 H new ATOM 0 HB2 PHE A 669 2.226 10.223 6.770 1.00 0.00 H new ATOM 0 HB3 PHE A 669 2.999 11.578 5.972 1.00 0.00 H new ATOM 0 HD1 PHE A 669 5.097 12.570 7.319 1.00 0.00 H new ATOM 0 HD2 PHE A 669 3.588 8.605 7.715 1.00 0.00 H new ATOM 0 HE1 PHE A 669 7.279 11.825 8.166 1.00 0.00 H new ATOM 0 HE2 PHE A 669 5.767 7.858 8.564 1.00 0.00 H new ATOM 0 HZ PHE A 669 7.618 9.467 8.793 1.00 0.00 H new ATOM 606 N ALA A 670 1.001 13.767 6.595 1.00 0.00 N ATOM 607 CA ALA A 670 0.824 15.064 5.965 1.00 0.00 C ATOM 608 C ALA A 670 0.634 16.158 7.011 1.00 0.00 C ATOM 609 O ALA A 670 0.901 17.330 6.747 1.00 0.00 O ATOM 610 CB ALA A 670 -0.359 15.022 5.009 1.00 0.00 C ATOM 0 H ALA A 670 0.215 13.129 6.469 1.00 0.00 H new ATOM 0 HA ALA A 670 1.725 15.299 5.398 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -0.484 15.999 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -0.178 14.272 4.239 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -1.264 14.765 5.560 1.00 0.00 H new ATOM 616 N ILE A 671 0.176 15.774 8.203 1.00 0.00 N ATOM 617 CA ILE A 671 -0.038 16.732 9.278 1.00 0.00 C ATOM 618 C ILE A 671 1.240 16.959 10.062 1.00 0.00 C ATOM 619 O ILE A 671 1.520 18.068 10.516 1.00 0.00 O ATOM 620 CB ILE A 671 -1.140 16.262 10.241 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.394 15.852 9.466 1.00 0.00 C ATOM 622 CG2 ILE A 671 -1.465 17.355 11.244 1.00 0.00 C ATOM 623 CD1 ILE A 671 -3.236 14.817 10.181 1.00 0.00 C ATOM 0 H ILE A 671 -0.052 14.809 8.444 1.00 0.00 H new ATOM 0 HA ILE A 671 -0.351 17.667 8.813 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.776 15.390 10.785 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -3.002 16.737 9.280 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -2.098 15.459 8.494 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.247 17.008 11.920 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -0.571 17.599 11.818 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -1.810 18.243 10.715 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -4.108 14.574 9.573 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -2.645 13.916 10.343 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -3.563 15.214 11.142 1.00 0.00 H new ATOM 635 N ALA A 672 2.015 15.900 10.205 1.00 0.00 N ATOM 636 CA ALA A 672 3.275 15.966 10.920 1.00 0.00 C ATOM 637 C ALA A 672 4.220 16.945 10.244 1.00 0.00 C ATOM 638 O ALA A 672 5.020 17.616 10.893 1.00 0.00 O ATOM 639 CB ALA A 672 3.891 14.590 10.964 1.00 0.00 C ATOM 0 H ALA A 672 1.791 14.977 9.832 1.00 0.00 H new ATOM 0 HA ALA A 672 3.094 16.317 11.936 1.00 0.00 H new ATOM 0 HB1 ALA A 672 4.839 14.633 11.500 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.215 13.905 11.476 1.00 0.00 H new ATOM 0 HB3 ALA A 672 4.065 14.237 9.948 1.00 0.00 H new ATOM 645 N LYS A 673 4.111 17.022 8.930 1.00 0.00 N ATOM 646 CA LYS A 673 4.941 17.926 8.148 1.00 0.00 C ATOM 647 C LYS A 673 4.263 19.285 8.002 1.00 0.00 C ATOM 648 O LYS A 673 4.909 20.280 7.673 1.00 0.00 O ATOM 649 CB LYS A 673 5.251 17.335 6.767 1.00 0.00 C ATOM 650 CG LYS A 673 4.138 16.466 6.197 1.00 0.00 C ATOM 651 CD LYS A 673 3.854 16.803 4.743 1.00 0.00 C ATOM 652 CE LYS A 673 4.433 15.760 3.801 1.00 0.00 C ATOM 653 NZ LYS A 673 3.502 15.445 2.682 1.00 0.00 N ATOM 0 H LYS A 673 3.455 16.469 8.379 1.00 0.00 H new ATOM 0 HA LYS A 673 5.883 18.060 8.680 1.00 0.00 H new ATOM 0 HB2 LYS A 673 5.453 18.150 6.072 1.00 0.00 H new ATOM 0 HB3 LYS A 673 6.162 16.741 6.834 1.00 0.00 H new ATOM 0 HG2 LYS A 673 4.417 15.416 6.280 1.00 0.00 H new ATOM 0 HG3 LYS A 673 3.231 16.602 6.786 1.00 0.00 H new ATOM 0 HD2 LYS A 673 2.777 16.874 4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 673 4.275 17.780 4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 673 5.378 16.121 3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 673 4.652 14.849 4.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 3.933 14.730 2.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 2.609 15.076 3.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 3.313 16.309 2.134 1.00 0.00 H new ATOM 667 N PHE A 674 2.955 19.319 8.250 1.00 0.00 N ATOM 668 CA PHE A 674 2.189 20.554 8.148 1.00 0.00 C ATOM 669 C PHE A 674 2.198 21.312 9.469 1.00 0.00 C ATOM 670 O PHE A 674 2.207 22.543 9.489 1.00 0.00 O ATOM 671 CB PHE A 674 0.750 20.244 7.747 1.00 0.00 C ATOM 672 CG PHE A 674 -0.014 21.442 7.259 1.00 0.00 C ATOM 673 CD1 PHE A 674 -0.436 22.421 8.144 1.00 0.00 C ATOM 674 CD2 PHE A 674 -0.312 21.588 5.913 1.00 0.00 C ATOM 675 CE1 PHE A 674 -1.141 23.522 7.697 1.00 0.00 C ATOM 676 CE2 PHE A 674 -1.016 22.688 5.460 1.00 0.00 C ATOM 677 CZ PHE A 674 -1.431 23.656 6.353 1.00 0.00 C ATOM 0 H PHE A 674 2.406 18.504 8.523 1.00 0.00 H new ATOM 0 HA PHE A 674 2.654 21.179 7.386 1.00 0.00 H new ATOM 0 HB2 PHE A 674 0.756 19.485 6.965 1.00 0.00 H new ATOM 0 HB3 PHE A 674 0.228 19.816 8.603 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -0.211 22.322 9.196 1.00 0.00 H new ATOM 0 HD2 PHE A 674 0.010 20.834 5.210 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -1.465 24.277 8.398 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -1.241 22.790 4.409 1.00 0.00 H new ATOM 0 HZ PHE A 674 -1.981 24.516 6.001 1.00 0.00 H new ATOM 687 N VAL A 675 2.188 20.570 10.571 1.00 0.00 N ATOM 688 CA VAL A 675 2.189 21.177 11.895 1.00 0.00 C ATOM 689 C VAL A 675 3.598 21.244 12.474 1.00 0.00 C ATOM 690 O VAL A 675 3.864 22.018 13.394 1.00 0.00 O ATOM 691 CB VAL A 675 1.276 20.405 12.866 1.00 0.00 C ATOM 692 CG1 VAL A 675 1.176 21.125 14.204 1.00 0.00 C ATOM 693 CG2 VAL A 675 -0.102 20.205 12.253 1.00 0.00 C ATOM 0 H VAL A 675 2.179 19.550 10.573 1.00 0.00 H new ATOM 0 HA VAL A 675 1.806 22.191 11.778 1.00 0.00 H new ATOM 0 HB VAL A 675 1.717 19.424 13.046 1.00 0.00 H new ATOM 0 HG11 VAL A 675 0.526 20.561 14.873 1.00 0.00 H new ATOM 0 HG12 VAL A 675 2.168 21.209 14.647 1.00 0.00 H new ATOM 0 HG13 VAL A 675 0.762 22.122 14.051 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -0.735 19.658 12.952 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -0.550 21.176 12.041 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -0.009 19.638 11.327 1.00 0.00 H new ATOM 703 N PHE A 676 4.500 20.433 11.930 1.00 0.00 N ATOM 704 CA PHE A 676 5.884 20.412 12.397 1.00 0.00 C ATOM 705 C PHE A 676 6.852 20.609 11.235 1.00 0.00 C ATOM 706 O PHE A 676 6.789 19.815 10.273 1.00 0.00 O ATOM 707 CB PHE A 676 6.199 19.097 13.117 1.00 0.00 C ATOM 708 CG PHE A 676 5.090 18.604 14.005 1.00 0.00 C ATOM 709 CD1 PHE A 676 3.900 18.145 13.464 1.00 0.00 C ATOM 710 CD2 PHE A 676 5.244 18.592 15.382 1.00 0.00 C ATOM 711 CE1 PHE A 676 2.883 17.684 14.280 1.00 0.00 C ATOM 712 CE2 PHE A 676 4.230 18.135 16.203 1.00 0.00 C ATOM 713 CZ PHE A 676 3.049 17.680 15.651 1.00 0.00 C ATOM 714 OXT PHE A 676 7.665 21.556 11.297 1.00 0.00 O ATOM 0 H PHE A 676 4.300 19.784 11.169 1.00 0.00 H new ATOM 0 HA PHE A 676 6.007 21.235 13.101 1.00 0.00 H new ATOM 0 HB2 PHE A 676 6.422 18.332 12.373 1.00 0.00 H new ATOM 0 HB3 PHE A 676 7.099 19.230 13.717 1.00 0.00 H new ATOM 0 HD1 PHE A 676 3.765 18.147 12.392 1.00 0.00 H new ATOM 0 HD2 PHE A 676 6.167 18.944 15.819 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.961 17.328 13.846 1.00 0.00 H new ATOM 0 HE2 PHE A 676 4.361 18.134 17.275 1.00 0.00 H new ATOM 0 HZ PHE A 676 2.256 17.321 16.291 1.00 0.00 H new