USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=6 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 641 ASN : amide:sc= 0.131 K(o=-0.99,f=-6.2!) USER MOD Set 1.2: A 643 ASN : amide:sc= -1.12 K(o=-0.99,f=-4.6!) USER MOD Single : A 631 SER OG : rot 180:sc= 0 USER MOD Single : A 633 LYS NZ :NH3+ 164:sc= -1.24 (180deg=-1.89!) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.63 USER MOD Single : A 638 GLN :FLIP amide:sc= -0.786 F(o=-2!,f=-0.79) USER MOD Single : A 646 THR OG1 : rot -55:sc= 0.358 USER MOD Single : A 650 GLN : amide:sc= -1.12 K(o=-1.1,f=-2.3!) 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 7.985 -21.957 4.804 1.00 0.00 N ATOM 2 CA GLY A 630 7.880 -21.453 3.406 1.00 0.00 C ATOM 3 C GLY A 630 9.192 -20.895 2.890 1.00 0.00 C ATOM 4 O GLY A 630 10.247 -21.117 3.486 1.00 0.00 O ATOM 0 HA2 GLY A 630 7.552 -22.263 2.755 1.00 0.00 H new ATOM 0 HA3 GLY A 630 7.116 -20.677 3.359 1.00 0.00 H new ATOM 10 N SER A 631 9.126 -20.166 1.781 1.00 0.00 N ATOM 11 CA SER A 631 10.317 -19.573 1.185 1.00 0.00 C ATOM 12 C SER A 631 10.548 -18.164 1.722 1.00 0.00 C ATOM 13 O SER A 631 11.654 -17.826 2.143 1.00 0.00 O ATOM 14 CB SER A 631 10.191 -19.539 -0.339 1.00 0.00 C ATOM 15 OG SER A 631 10.732 -20.713 -0.920 1.00 0.00 O ATOM 0 H SER A 631 8.261 -19.972 1.277 1.00 0.00 H new ATOM 0 HA SER A 631 11.174 -20.191 1.455 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.142 -19.441 -0.619 1.00 0.00 H new ATOM 0 HB3 SER A 631 10.709 -18.663 -0.731 1.00 0.00 H new ATOM 0 HG SER A 631 10.638 -20.669 -1.895 1.00 0.00 H new ATOM 21 N ASP A 632 9.498 -17.347 1.713 1.00 0.00 N ATOM 22 CA ASP A 632 9.600 -15.980 2.209 1.00 0.00 C ATOM 23 C ASP A 632 8.364 -15.588 3.019 1.00 0.00 C ATOM 24 O ASP A 632 8.281 -15.864 4.216 1.00 0.00 O ATOM 25 CB ASP A 632 9.829 -15.003 1.054 1.00 0.00 C ATOM 26 CG ASP A 632 9.991 -13.571 1.528 1.00 0.00 C ATOM 27 OD1 ASP A 632 11.141 -13.084 1.561 1.00 0.00 O ATOM 28 OD2 ASP A 632 8.969 -12.937 1.864 1.00 0.00 O ATOM 0 H ASP A 632 8.573 -17.607 1.370 1.00 0.00 H new ATOM 0 HA ASP A 632 10.460 -15.929 2.876 1.00 0.00 H new ATOM 0 HB2 ASP A 632 10.719 -15.302 0.500 1.00 0.00 H new ATOM 0 HB3 ASP A 632 8.989 -15.060 0.362 1.00 0.00 H new ATOM 33 N LYS A 633 7.412 -14.944 2.360 1.00 0.00 N ATOM 34 CA LYS A 633 6.180 -14.507 3.010 1.00 0.00 C ATOM 35 C LYS A 633 5.441 -15.684 3.639 1.00 0.00 C ATOM 36 O LYS A 633 4.892 -15.571 4.735 1.00 0.00 O ATOM 37 CB LYS A 633 5.271 -13.803 1.999 1.00 0.00 C ATOM 38 CG LYS A 633 4.983 -14.634 0.758 1.00 0.00 C ATOM 39 CD LYS A 633 4.216 -13.835 -0.284 1.00 0.00 C ATOM 40 CE LYS A 633 4.995 -12.608 -0.731 1.00 0.00 C ATOM 41 NZ LYS A 633 4.358 -11.940 -1.899 1.00 0.00 N ATOM 0 H LYS A 633 7.468 -14.710 1.369 1.00 0.00 H new ATOM 0 HA LYS A 633 6.448 -13.808 3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 633 4.328 -13.551 2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 633 5.735 -12.864 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 633 5.921 -14.986 0.329 1.00 0.00 H new ATOM 0 HG3 LYS A 633 4.408 -15.517 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 633 4.006 -14.468 -1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 633 3.255 -13.527 0.127 1.00 0.00 H new ATOM 0 HE2 LYS A 633 5.066 -11.902 0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 633 6.013 -12.899 -0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 4.746 -10.981 -2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 4.551 -12.489 -2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 3.331 -11.883 -1.748 1.00 0.00 H new ATOM 55 N THR A 634 5.434 -16.814 2.940 1.00 0.00 N ATOM 56 CA THR A 634 4.762 -18.015 3.439 1.00 0.00 C ATOM 57 C THR A 634 5.013 -19.218 2.544 1.00 0.00 C ATOM 58 O THR A 634 4.957 -20.366 2.984 1.00 0.00 O ATOM 59 CB THR A 634 3.257 -17.773 3.591 1.00 0.00 C ATOM 60 OG1 THR A 634 2.886 -16.520 3.037 1.00 0.00 O ATOM 61 CG2 THR A 634 2.790 -17.799 5.032 1.00 0.00 C ATOM 0 H THR A 634 5.883 -16.926 2.031 1.00 0.00 H new ATOM 0 HA THR A 634 5.185 -18.236 4.419 1.00 0.00 H new ATOM 0 HB THR A 634 2.778 -18.593 3.056 1.00 0.00 H new ATOM 0 HG1 THR A 634 1.921 -16.388 3.144 1.00 0.00 H new ATOM 0 HG21 THR A 634 1.715 -17.621 5.069 1.00 0.00 H new ATOM 0 HG22 THR A 634 3.012 -18.773 5.469 1.00 0.00 H new ATOM 0 HG23 THR A 634 3.306 -17.022 5.596 1.00 0.00 H new ATOM 69 N LEU A 635 5.299 -18.934 1.298 1.00 0.00 N ATOM 70 CA LEU A 635 5.582 -19.962 0.305 1.00 0.00 C ATOM 71 C LEU A 635 5.753 -19.348 -1.077 1.00 0.00 C ATOM 72 O LEU A 635 6.772 -19.562 -1.734 1.00 0.00 O ATOM 73 CB LEU A 635 4.481 -21.031 0.288 1.00 0.00 C ATOM 74 CG LEU A 635 4.469 -21.953 -0.941 1.00 0.00 C ATOM 75 CD1 LEU A 635 3.858 -21.245 -2.144 1.00 0.00 C ATOM 76 CD2 LEU A 635 5.877 -22.440 -1.266 1.00 0.00 C ATOM 0 H LEU A 635 5.344 -17.982 0.934 1.00 0.00 H new ATOM 0 HA LEU A 635 6.519 -20.445 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 635 4.584 -21.647 1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 635 3.514 -20.532 0.355 1.00 0.00 H new ATOM 0 HG LEU A 635 3.852 -22.820 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 635 3.860 -21.917 -3.002 1.00 0.00 H new ATOM 0 HD12 LEU A 635 2.833 -20.955 -1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 635 4.443 -20.356 -2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 635 5.844 -23.091 -2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 635 6.519 -21.584 -1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 635 6.276 -22.993 -0.416 1.00 0.00 H new ATOM 88 N PRO A 636 4.773 -18.555 -1.537 1.00 0.00 N ATOM 89 CA PRO A 636 4.861 -17.905 -2.841 1.00 0.00 C ATOM 90 C PRO A 636 6.134 -17.078 -2.937 1.00 0.00 C ATOM 91 O PRO A 636 6.648 -16.823 -4.026 1.00 0.00 O ATOM 92 CB PRO A 636 3.625 -17.005 -2.894 1.00 0.00 C ATOM 93 CG PRO A 636 2.689 -17.553 -1.871 1.00 0.00 C ATOM 94 CD PRO A 636 3.538 -18.208 -0.818 1.00 0.00 C ATOM 0 HA PRO A 636 4.893 -18.617 -3.666 1.00 0.00 H new ATOM 0 HB2 PRO A 636 3.884 -15.969 -2.674 1.00 0.00 H new ATOM 0 HB3 PRO A 636 3.173 -17.017 -3.886 1.00 0.00 H new ATOM 0 HG2 PRO A 636 2.080 -16.759 -1.439 1.00 0.00 H new ATOM 0 HG3 PRO A 636 2.004 -18.273 -2.319 1.00 0.00 H new ATOM 0 HD2 PRO A 636 3.735 -17.533 0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 636 3.053 -19.092 -0.404 1.00 0.00 H new ATOM 102 N ASP A 637 6.637 -16.683 -1.764 1.00 0.00 N ATOM 103 CA ASP A 637 7.862 -15.896 -1.641 1.00 0.00 C ATOM 104 C ASP A 637 8.135 -15.045 -2.877 1.00 0.00 C ATOM 105 O ASP A 637 9.250 -15.012 -3.398 1.00 0.00 O ATOM 106 CB ASP A 637 9.040 -16.822 -1.352 1.00 0.00 C ATOM 107 CG ASP A 637 9.496 -17.596 -2.575 1.00 0.00 C ATOM 108 OD1 ASP A 637 10.562 -17.255 -3.130 1.00 0.00 O ATOM 109 OD2 ASP A 637 8.788 -18.543 -2.977 1.00 0.00 O ATOM 0 H ASP A 637 6.201 -16.903 -0.869 1.00 0.00 H new ATOM 0 HA ASP A 637 7.729 -15.203 -0.810 1.00 0.00 H new ATOM 0 HB2 ASP A 637 9.873 -16.233 -0.969 1.00 0.00 H new ATOM 0 HB3 ASP A 637 8.759 -17.525 -0.567 1.00 0.00 H new ATOM 114 N GLN A 638 7.102 -14.357 -3.330 1.00 0.00 N ATOM 115 CA GLN A 638 7.199 -13.492 -4.502 1.00 0.00 C ATOM 116 C GLN A 638 7.827 -14.231 -5.681 1.00 0.00 C ATOM 117 O GLN A 638 8.846 -13.803 -6.225 1.00 0.00 O ATOM 118 CB GLN A 638 8.016 -12.242 -4.170 1.00 0.00 C ATOM 119 CG GLN A 638 7.297 -11.272 -3.245 1.00 0.00 C ATOM 120 CD GLN A 638 7.502 -9.825 -3.646 1.00 0.00 C ATOM 121 OE1 GLN A 638 6.449 -9.024 -3.531 1.00 0.00 O flip ATOM 122 NE2 GLN A 638 8.595 -9.430 -4.053 1.00 0.00 N flip ATOM 0 H GLN A 638 6.176 -14.379 -2.902 1.00 0.00 H new ATOM 0 HA GLN A 638 6.190 -13.194 -4.786 1.00 0.00 H new ATOM 0 HB2 GLN A 638 8.955 -12.545 -3.706 1.00 0.00 H new ATOM 0 HB3 GLN A 638 8.269 -11.727 -5.097 1.00 0.00 H new ATOM 0 HG2 GLN A 638 6.231 -11.498 -3.245 1.00 0.00 H new ATOM 0 HG3 GLN A 638 7.653 -11.417 -2.225 1.00 0.00 H new ATOM 0 HE21 GLN A 638 9.378 -10.080 -4.126 1.00 0.00 H new ATOM 0 HE22 GLN A 638 8.718 -8.453 -4.318 1.00 0.00 H new ATOM 131 N GLY A 639 7.213 -15.343 -6.071 1.00 0.00 N ATOM 132 CA GLY A 639 7.725 -16.123 -7.182 1.00 0.00 C ATOM 133 C GLY A 639 6.709 -16.278 -8.296 1.00 0.00 C ATOM 134 O GLY A 639 7.039 -16.129 -9.472 1.00 0.00 O ATOM 0 H GLY A 639 6.369 -15.718 -5.637 1.00 0.00 H new ATOM 0 HA2 GLY A 639 8.622 -15.644 -7.576 1.00 0.00 H new ATOM 0 HA3 GLY A 639 8.021 -17.109 -6.824 1.00 0.00 H new ATOM 138 N ASP A 640 5.468 -16.576 -7.924 1.00 0.00 N ATOM 139 CA ASP A 640 4.400 -16.749 -8.901 1.00 0.00 C ATOM 140 C ASP A 640 3.573 -15.473 -9.029 1.00 0.00 C ATOM 141 O ASP A 640 2.449 -15.394 -8.531 1.00 0.00 O ATOM 142 CB ASP A 640 3.504 -17.927 -8.505 1.00 0.00 C ATOM 143 CG ASP A 640 3.438 -18.990 -9.584 1.00 0.00 C ATOM 144 OD1 ASP A 640 3.437 -18.624 -10.778 1.00 0.00 O ATOM 145 OD2 ASP A 640 3.387 -20.188 -9.236 1.00 0.00 O ATOM 0 H ASP A 640 5.178 -16.702 -6.954 1.00 0.00 H new ATOM 0 HA ASP A 640 4.852 -16.962 -9.870 1.00 0.00 H new ATOM 0 HB2 ASP A 640 3.879 -18.372 -7.583 1.00 0.00 H new ATOM 0 HB3 ASP A 640 2.498 -17.561 -8.297 1.00 0.00 H new ATOM 150 N ASN A 641 4.138 -14.475 -9.700 1.00 0.00 N ATOM 151 CA ASN A 641 3.456 -13.201 -9.894 1.00 0.00 C ATOM 152 C ASN A 641 3.151 -12.537 -8.555 1.00 0.00 C ATOM 153 O ASN A 641 2.040 -12.647 -8.036 1.00 0.00 O ATOM 154 CB ASN A 641 2.160 -13.407 -10.681 1.00 0.00 C ATOM 155 CG ASN A 641 1.778 -12.186 -11.495 1.00 0.00 C ATOM 156 OD1 ASN A 641 2.537 -11.221 -11.582 1.00 0.00 O ATOM 157 ND2 ASN A 641 0.595 -12.223 -12.096 1.00 0.00 N ATOM 0 H ASN A 641 5.067 -14.524 -10.119 1.00 0.00 H new ATOM 0 HA ASN A 641 4.118 -12.546 -10.461 1.00 0.00 H new ATOM 0 HB2 ASN A 641 2.274 -14.263 -11.346 1.00 0.00 H new ATOM 0 HB3 ASN A 641 1.352 -13.647 -9.989 1.00 0.00 H new ATOM 0 HD21 ASN A 641 0.283 -11.430 -12.657 1.00 0.00 H new ATOM 0 HD22 ASN A 641 -0.002 -13.044 -11.997 1.00 0.00 H new ATOM 164 N ASP A 642 4.143 -11.845 -8.003 1.00 0.00 N ATOM 165 CA ASP A 642 3.981 -11.160 -6.725 1.00 0.00 C ATOM 166 C ASP A 642 2.856 -10.131 -6.797 1.00 0.00 C ATOM 167 O ASP A 642 2.252 -9.783 -5.783 1.00 0.00 O ATOM 168 CB ASP A 642 5.287 -10.473 -6.322 1.00 0.00 C ATOM 169 CG ASP A 642 5.894 -9.672 -7.458 1.00 0.00 C ATOM 170 OD1 ASP A 642 6.889 -10.140 -8.050 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.373 -8.576 -7.756 1.00 0.00 O ATOM 0 H ASP A 642 5.068 -11.744 -8.421 1.00 0.00 H new ATOM 0 HA ASP A 642 3.721 -11.905 -5.973 1.00 0.00 H new ATOM 0 HB2 ASP A 642 5.101 -9.813 -5.475 1.00 0.00 H new ATOM 0 HB3 ASP A 642 6.002 -11.225 -5.989 1.00 0.00 H new ATOM 176 N ASN A 643 2.581 -9.652 -8.004 1.00 0.00 N ATOM 177 CA ASN A 643 1.531 -8.663 -8.221 1.00 0.00 C ATOM 178 C ASN A 643 0.181 -9.142 -7.686 1.00 0.00 C ATOM 179 O ASN A 643 -0.721 -8.337 -7.455 1.00 0.00 O ATOM 180 CB ASN A 643 1.413 -8.349 -9.711 1.00 0.00 C ATOM 181 CG ASN A 643 2.662 -7.691 -10.266 1.00 0.00 C ATOM 182 OD1 ASN A 643 2.772 -6.466 -10.294 1.00 0.00 O ATOM 183 ND2 ASN A 643 3.610 -8.506 -10.713 1.00 0.00 N ATOM 0 H ASN A 643 3.073 -9.934 -8.852 1.00 0.00 H new ATOM 0 HA ASN A 643 1.807 -7.762 -7.674 1.00 0.00 H new ATOM 0 HB2 ASN A 643 1.218 -9.271 -10.259 1.00 0.00 H new ATOM 0 HB3 ASN A 643 0.558 -7.694 -9.874 1.00 0.00 H new ATOM 0 HD21 ASN A 643 4.472 -8.122 -11.099 1.00 0.00 H new ATOM 0 HD22 ASN A 643 3.476 -9.516 -10.670 1.00 0.00 H new ATOM 190 N TRP A 644 0.042 -10.453 -7.495 1.00 0.00 N ATOM 191 CA TRP A 644 -1.207 -11.025 -6.994 1.00 0.00 C ATOM 192 C TRP A 644 -1.709 -10.270 -5.763 1.00 0.00 C ATOM 193 O TRP A 644 -2.911 -10.221 -5.502 1.00 0.00 O ATOM 194 CB TRP A 644 -1.018 -12.509 -6.660 1.00 0.00 C ATOM 195 CG TRP A 644 -0.251 -12.749 -5.394 1.00 0.00 C ATOM 196 CD1 TRP A 644 1.072 -12.496 -5.178 1.00 0.00 C ATOM 197 CD2 TRP A 644 -0.762 -13.290 -4.170 1.00 0.00 C ATOM 198 NE1 TRP A 644 1.417 -12.844 -3.895 1.00 0.00 N ATOM 199 CE2 TRP A 644 0.308 -13.335 -3.256 1.00 0.00 C ATOM 200 CE3 TRP A 644 -2.020 -13.740 -3.759 1.00 0.00 C ATOM 201 CZ2 TRP A 644 0.157 -13.811 -1.956 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -2.168 -14.212 -2.468 1.00 0.00 C ATOM 203 CH2 TRP A 644 -1.086 -14.245 -1.580 1.00 0.00 C ATOM 0 H TRP A 644 0.776 -11.137 -7.679 1.00 0.00 H new ATOM 0 HA TRP A 644 -1.956 -10.929 -7.780 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -1.997 -12.981 -6.576 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -0.499 -12.995 -7.486 1.00 0.00 H new ATOM 0 HD1 TRP A 644 1.750 -12.082 -5.910 1.00 0.00 H new ATOM 0 HE1 TRP A 644 2.346 -12.752 -3.485 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -2.860 -13.719 -4.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 0.990 -13.837 -1.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -3.135 -14.561 -2.139 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -1.235 -14.620 -0.578 1.00 0.00 H new ATOM 214 N TRP A 645 -0.782 -9.685 -5.011 1.00 0.00 N ATOM 215 CA TRP A 645 -1.135 -8.935 -3.811 1.00 0.00 C ATOM 216 C TRP A 645 -0.154 -7.790 -3.563 1.00 0.00 C ATOM 217 O TRP A 645 -0.045 -7.289 -2.444 1.00 0.00 O ATOM 218 CB TRP A 645 -1.169 -9.867 -2.597 1.00 0.00 C ATOM 219 CG TRP A 645 -2.505 -9.914 -1.920 1.00 0.00 C ATOM 220 CD1 TRP A 645 -3.629 -10.549 -2.366 1.00 0.00 C ATOM 221 CD2 TRP A 645 -2.857 -9.299 -0.676 1.00 0.00 C ATOM 222 NE1 TRP A 645 -4.658 -10.367 -1.473 1.00 0.00 N ATOM 223 CE2 TRP A 645 -4.209 -9.603 -0.428 1.00 0.00 C ATOM 224 CE3 TRP A 645 -2.160 -8.521 0.253 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -4.876 -9.157 0.711 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -2.823 -8.079 1.382 1.00 0.00 C ATOM 227 CH2 TRP A 645 -4.169 -8.398 1.603 1.00 0.00 C ATOM 0 H TRP A 645 0.218 -9.716 -5.211 1.00 0.00 H new ATOM 0 HA TRP A 645 -2.125 -8.506 -3.963 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -0.895 -10.873 -2.913 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -0.417 -9.543 -1.878 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -3.699 -11.111 -3.285 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -5.602 -10.740 -1.572 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -1.122 -8.270 0.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -5.914 -9.402 0.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -2.294 -7.477 2.106 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -4.659 -8.037 2.496 1.00 0.00 H new ATOM 238 N THR A 646 0.556 -7.377 -4.610 1.00 0.00 N ATOM 239 CA THR A 646 1.522 -6.289 -4.494 1.00 0.00 C ATOM 240 C THR A 646 1.782 -5.637 -5.850 1.00 0.00 C ATOM 241 O THR A 646 2.849 -5.068 -6.081 1.00 0.00 O ATOM 242 CB THR A 646 2.834 -6.803 -3.894 1.00 0.00 C ATOM 243 OG1 THR A 646 3.654 -5.722 -3.487 1.00 0.00 O ATOM 244 CG2 THR A 646 3.644 -7.658 -4.847 1.00 0.00 C ATOM 0 H THR A 646 0.481 -7.778 -5.545 1.00 0.00 H new ATOM 0 HA THR A 646 1.101 -5.534 -3.830 1.00 0.00 H new ATOM 0 HB THR A 646 2.537 -7.421 -3.046 1.00 0.00 H new ATOM 0 HG1 THR A 646 3.788 -5.111 -4.242 1.00 0.00 H new ATOM 0 HG21 THR A 646 4.559 -7.986 -4.354 1.00 0.00 H new ATOM 0 HG22 THR A 646 3.059 -8.529 -5.142 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.898 -7.075 -5.732 1.00 0.00 H new ATOM 252 N GLY A 647 0.802 -5.723 -6.744 1.00 0.00 N ATOM 253 CA GLY A 647 0.947 -5.137 -8.063 1.00 0.00 C ATOM 254 C GLY A 647 -0.344 -4.524 -8.566 1.00 0.00 C ATOM 255 O GLY A 647 -0.618 -3.349 -8.320 1.00 0.00 O ATOM 0 H GLY A 647 -0.090 -6.188 -6.578 1.00 0.00 H new ATOM 0 HA2 GLY A 647 1.723 -4.372 -8.035 1.00 0.00 H new ATOM 0 HA3 GLY A 647 1.280 -5.903 -8.764 1.00 0.00 H new ATOM 259 N TRP A 648 -1.141 -5.321 -9.269 1.00 0.00 N ATOM 260 CA TRP A 648 -2.413 -4.850 -9.804 1.00 0.00 C ATOM 261 C TRP A 648 -3.438 -4.658 -8.689 1.00 0.00 C ATOM 262 O TRP A 648 -4.396 -3.902 -8.841 1.00 0.00 O ATOM 263 CB TRP A 648 -2.950 -5.834 -10.847 1.00 0.00 C ATOM 264 CG TRP A 648 -3.134 -7.223 -10.317 1.00 0.00 C ATOM 265 CD1 TRP A 648 -2.200 -8.218 -10.287 1.00 0.00 C ATOM 266 CD2 TRP A 648 -4.327 -7.774 -9.747 1.00 0.00 C ATOM 267 NE1 TRP A 648 -2.738 -9.353 -9.730 1.00 0.00 N ATOM 268 CE2 TRP A 648 -4.042 -9.106 -9.390 1.00 0.00 C ATOM 269 CE3 TRP A 648 -5.608 -7.270 -9.501 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -4.990 -9.939 -8.802 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -6.548 -8.099 -8.916 1.00 0.00 C ATOM 272 CH2 TRP A 648 -6.235 -9.420 -8.572 1.00 0.00 C ATOM 0 H TRP A 648 -0.929 -6.296 -9.482 1.00 0.00 H new ATOM 0 HA TRP A 648 -2.241 -3.886 -10.282 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -3.905 -5.467 -11.223 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -2.264 -5.864 -11.694 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -1.186 -8.126 -10.648 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -2.246 -10.236 -9.592 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -5.859 -6.253 -9.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -4.751 -10.958 -8.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -7.541 -7.721 -8.721 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -6.991 -10.042 -8.116 1.00 0.00 H new ATOM 283 N ARG A 649 -3.222 -5.336 -7.564 1.00 0.00 N ATOM 284 CA ARG A 649 -4.117 -5.231 -6.420 1.00 0.00 C ATOM 285 C ARG A 649 -3.726 -4.046 -5.544 1.00 0.00 C ATOM 286 O ARG A 649 -4.471 -3.649 -4.648 1.00 0.00 O ATOM 287 CB ARG A 649 -4.082 -6.524 -5.599 1.00 0.00 C ATOM 288 CG ARG A 649 -5.394 -7.292 -5.615 1.00 0.00 C ATOM 289 CD ARG A 649 -5.277 -8.615 -4.873 1.00 0.00 C ATOM 290 NE ARG A 649 -6.179 -8.680 -3.725 1.00 0.00 N ATOM 291 CZ ARG A 649 -7.478 -8.954 -3.818 1.00 0.00 C ATOM 292 NH1 ARG A 649 -8.031 -9.192 -5.002 1.00 0.00 N ATOM 293 NH2 ARG A 649 -8.228 -8.992 -2.725 1.00 0.00 N ATOM 0 H ARG A 649 -2.432 -5.965 -7.423 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.131 -5.074 -6.788 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -3.290 -7.167 -5.983 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -3.825 -6.283 -4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -6.177 -6.686 -5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -5.695 -7.478 -6.646 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -5.500 -9.435 -5.556 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -4.250 -8.752 -4.535 1.00 0.00 H new ATOM 0 HE ARG A 649 -5.790 -8.505 -2.798 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -7.459 -9.165 -5.846 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -9.027 -9.401 -5.067 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -7.809 -8.811 -1.813 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -9.224 -9.202 -2.797 1.00 0.00 H new ATOM 307 N GLN A 650 -2.546 -3.490 -5.806 1.00 0.00 N ATOM 308 CA GLN A 650 -2.051 -2.360 -5.043 1.00 0.00 C ATOM 309 C GLN A 650 -2.918 -1.123 -5.263 1.00 0.00 C ATOM 310 O GLN A 650 -2.827 -0.151 -4.513 1.00 0.00 O ATOM 311 CB GLN A 650 -0.601 -2.059 -5.431 1.00 0.00 C ATOM 312 CG GLN A 650 0.243 -1.533 -4.284 1.00 0.00 C ATOM 313 CD GLN A 650 0.144 -0.028 -4.132 1.00 0.00 C ATOM 314 OE1 GLN A 650 -0.335 0.476 -3.116 1.00 0.00 O ATOM 315 NE2 GLN A 650 0.599 0.699 -5.146 1.00 0.00 N ATOM 0 H GLN A 650 -1.918 -3.808 -6.544 1.00 0.00 H new ATOM 0 HA GLN A 650 -2.094 -2.621 -3.986 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -0.143 -2.968 -5.820 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -0.595 -1.328 -6.239 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -0.073 -2.010 -3.356 1.00 0.00 H new ATOM 0 HG3 GLN A 650 1.284 -1.811 -4.447 1.00 0.00 H new ATOM 0 HE21 GLN A 650 0.988 0.239 -5.969 1.00 0.00 H new ATOM 0 HE22 GLN A 650 0.559 1.717 -5.102 1.00 0.00 H new ATOM 324 N TRP A 651 -3.751 -1.159 -6.301 1.00 0.00 N ATOM 325 CA TRP A 651 -4.619 -0.036 -6.619 1.00 0.00 C ATOM 326 C TRP A 651 -5.663 -0.424 -7.661 1.00 0.00 C ATOM 327 O TRP A 651 -5.813 0.246 -8.684 1.00 0.00 O ATOM 328 CB TRP A 651 -3.782 1.144 -7.118 1.00 0.00 C ATOM 329 CG TRP A 651 -2.850 0.797 -8.240 1.00 0.00 C ATOM 330 CD1 TRP A 651 -2.003 -0.273 -8.307 1.00 0.00 C ATOM 331 CD2 TRP A 651 -2.662 1.532 -9.455 1.00 0.00 C ATOM 332 NE1 TRP A 651 -1.304 -0.249 -9.487 1.00 0.00 N ATOM 333 CE2 TRP A 651 -1.691 0.849 -10.211 1.00 0.00 C ATOM 334 CE3 TRP A 651 -3.223 2.701 -9.978 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -1.269 1.297 -11.460 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -2.803 3.144 -11.218 1.00 0.00 C ATOM 337 CH2 TRP A 651 -1.835 2.443 -11.947 1.00 0.00 C ATOM 0 H TRP A 651 -3.841 -1.954 -6.933 1.00 0.00 H new ATOM 0 HA TRP A 651 -5.146 0.257 -5.711 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -4.452 1.938 -7.448 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -3.201 1.542 -6.286 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -1.899 -1.028 -7.542 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -0.609 -0.936 -9.778 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -3.971 3.248 -9.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -0.522 0.759 -12.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -3.229 4.046 -11.632 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -1.529 2.815 -12.914 1.00 0.00 H new ATOM 348 N ILE A 652 -6.385 -1.511 -7.397 1.00 0.00 N ATOM 349 CA ILE A 652 -7.413 -1.982 -8.321 1.00 0.00 C ATOM 350 C ILE A 652 -8.791 -1.368 -8.032 1.00 0.00 C ATOM 351 O ILE A 652 -9.581 -1.169 -8.956 1.00 0.00 O ATOM 352 CB ILE A 652 -7.527 -3.524 -8.323 1.00 0.00 C ATOM 353 CG1 ILE A 652 -8.406 -3.986 -9.486 1.00 0.00 C ATOM 354 CG2 ILE A 652 -8.080 -4.040 -7.002 1.00 0.00 C ATOM 355 CD1 ILE A 652 -7.662 -4.092 -10.800 1.00 0.00 C ATOM 0 H ILE A 652 -6.278 -2.079 -6.556 1.00 0.00 H new ATOM 0 HA ILE A 652 -7.091 -1.651 -9.308 1.00 0.00 H new ATOM 0 HB ILE A 652 -6.526 -3.937 -8.449 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -8.837 -4.957 -9.242 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -9.236 -3.289 -9.603 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -8.148 -5.127 -7.036 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -7.417 -3.743 -6.189 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -9.072 -3.620 -6.834 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -8.347 -4.425 -11.580 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -7.254 -3.117 -11.067 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -6.849 -4.811 -10.701 1.00 0.00 H new ATOM 367 N PRO A 653 -9.117 -1.063 -6.757 1.00 0.00 N ATOM 368 CA PRO A 653 -10.409 -0.485 -6.397 1.00 0.00 C ATOM 369 C PRO A 653 -10.395 1.040 -6.380 1.00 0.00 C ATOM 370 O PRO A 653 -11.437 1.675 -6.221 1.00 0.00 O ATOM 371 CB PRO A 653 -10.608 -1.015 -4.985 1.00 0.00 C ATOM 372 CG PRO A 653 -9.234 -1.049 -4.407 1.00 0.00 C ATOM 373 CD PRO A 653 -8.276 -1.254 -5.560 1.00 0.00 C ATOM 0 HA PRO A 653 -11.192 -0.748 -7.108 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -11.267 -0.368 -4.406 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -11.061 -2.006 -4.992 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -9.013 -0.120 -3.882 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -9.141 -1.856 -3.680 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -7.455 -0.538 -5.530 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -7.832 -2.249 -5.538 1.00 0.00 H new ATOM 381 N ALA A 654 -9.208 1.624 -6.523 1.00 0.00 N ATOM 382 CA ALA A 654 -9.062 3.075 -6.502 1.00 0.00 C ATOM 383 C ALA A 654 -9.164 3.598 -5.073 1.00 0.00 C ATOM 384 O ALA A 654 -10.256 3.867 -4.574 1.00 0.00 O ATOM 385 CB ALA A 654 -10.104 3.739 -7.394 1.00 0.00 C ATOM 0 H ALA A 654 -8.334 1.114 -6.655 1.00 0.00 H new ATOM 0 HA ALA A 654 -8.076 3.326 -6.893 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -9.975 4.821 -7.362 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -9.981 3.389 -8.419 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -11.103 3.482 -7.040 1.00 0.00 H new ATOM 391 N GLY A 655 -8.015 3.725 -4.419 1.00 0.00 N ATOM 392 CA GLY A 655 -7.983 4.201 -3.047 1.00 0.00 C ATOM 393 C GLY A 655 -7.738 3.080 -2.056 1.00 0.00 C ATOM 394 O GLY A 655 -8.378 3.016 -1.007 1.00 0.00 O ATOM 0 H GLY A 655 -7.101 3.506 -4.816 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -7.200 4.952 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -8.928 4.691 -2.812 1.00 0.00 H new ATOM 398 N ILE A 656 -6.802 2.197 -2.393 1.00 0.00 N ATOM 399 CA ILE A 656 -6.456 1.068 -1.533 1.00 0.00 C ATOM 400 C ILE A 656 -5.025 1.182 -1.006 1.00 0.00 C ATOM 401 O ILE A 656 -4.754 0.869 0.153 1.00 0.00 O ATOM 402 CB ILE A 656 -6.598 -0.257 -2.296 1.00 0.00 C ATOM 403 CG1 ILE A 656 -6.404 -1.449 -1.359 1.00 0.00 C ATOM 404 CG2 ILE A 656 -5.598 -0.302 -3.434 1.00 0.00 C ATOM 405 CD1 ILE A 656 -7.464 -1.554 -0.284 1.00 0.00 C ATOM 0 H ILE A 656 -6.267 2.242 -3.260 1.00 0.00 H new ATOM 0 HA ILE A 656 -7.146 1.086 -0.690 1.00 0.00 H new ATOM 0 HB ILE A 656 -7.606 -0.318 -2.707 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -6.403 -2.367 -1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -5.425 -1.373 -0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -5.702 -1.244 -3.973 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -5.784 0.528 -4.115 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -4.587 -0.223 -3.034 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -7.262 -2.423 0.343 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -7.451 -0.653 0.329 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -8.444 -1.662 -0.749 1.00 0.00 H new ATOM 417 N GLY A 657 -4.115 1.631 -1.868 1.00 0.00 N ATOM 418 CA GLY A 657 -2.726 1.778 -1.479 1.00 0.00 C ATOM 419 C GLY A 657 -2.145 3.084 -1.968 1.00 0.00 C ATOM 420 O GLY A 657 -1.670 3.899 -1.177 1.00 0.00 O ATOM 0 H GLY A 657 -4.318 1.896 -2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -2.645 1.727 -0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -2.145 0.948 -1.881 1.00 0.00 H new ATOM 424 N VAL A 658 -2.200 3.291 -3.279 1.00 0.00 N ATOM 425 CA VAL A 658 -1.694 4.514 -3.878 1.00 0.00 C ATOM 426 C VAL A 658 -2.491 5.707 -3.367 1.00 0.00 C ATOM 427 O VAL A 658 -1.942 6.777 -3.104 1.00 0.00 O ATOM 428 CB VAL A 658 -1.765 4.447 -5.418 1.00 0.00 C ATOM 429 CG1 VAL A 658 -3.192 4.646 -5.914 1.00 0.00 C ATOM 430 CG2 VAL A 658 -0.825 5.468 -6.043 1.00 0.00 C ATOM 0 H VAL A 658 -2.591 2.625 -3.945 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.648 4.630 -3.593 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.444 3.452 -5.726 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.209 4.594 -7.003 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.832 3.866 -5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.556 5.621 -5.592 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.890 5.405 -7.129 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -1.109 6.470 -5.720 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.198 5.262 -5.728 1.00 0.00 H new ATOM 440 N THR A 659 -3.791 5.494 -3.211 1.00 0.00 N ATOM 441 CA THR A 659 -4.691 6.520 -2.706 1.00 0.00 C ATOM 442 C THR A 659 -5.364 6.039 -1.419 1.00 0.00 C ATOM 443 O THR A 659 -5.895 6.837 -0.650 1.00 0.00 O ATOM 444 CB THR A 659 -5.744 6.881 -3.761 1.00 0.00 C ATOM 445 OG1 THR A 659 -5.159 7.616 -4.821 1.00 0.00 O ATOM 446 CG2 THR A 659 -6.892 7.706 -3.214 1.00 0.00 C ATOM 0 H THR A 659 -4.249 4.609 -3.430 1.00 0.00 H new ATOM 0 HA THR A 659 -4.111 7.416 -2.485 1.00 0.00 H new ATOM 0 HB THR A 659 -6.139 5.926 -4.108 1.00 0.00 H new ATOM 0 HG1 THR A 659 -5.846 7.836 -5.485 1.00 0.00 H new ATOM 0 HG21 THR A 659 -7.598 7.924 -4.016 1.00 0.00 H new ATOM 0 HG22 THR A 659 -7.398 7.148 -2.427 1.00 0.00 H new ATOM 0 HG23 THR A 659 -6.507 8.640 -2.806 1.00 0.00 H new ATOM 454 N GLY A 660 -5.341 4.725 -1.193 1.00 0.00 N ATOM 455 CA GLY A 660 -5.945 4.163 -0.003 1.00 0.00 C ATOM 456 C GLY A 660 -5.038 4.248 1.211 1.00 0.00 C ATOM 457 O GLY A 660 -5.436 4.752 2.261 1.00 0.00 O ATOM 0 H GLY A 660 -4.912 4.042 -1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -6.877 4.687 0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -6.200 3.120 -0.188 1.00 0.00 H new ATOM 461 N VAL A 661 -3.815 3.751 1.060 1.00 0.00 N ATOM 462 CA VAL A 661 -2.833 3.763 2.139 1.00 0.00 C ATOM 463 C VAL A 661 -2.132 5.110 2.215 1.00 0.00 C ATOM 464 O VAL A 661 -2.184 5.798 3.234 1.00 0.00 O ATOM 465 CB VAL A 661 -1.784 2.643 1.962 1.00 0.00 C ATOM 466 CG1 VAL A 661 -0.697 2.742 3.025 1.00 0.00 C ATOM 467 CG2 VAL A 661 -2.453 1.277 2.005 1.00 0.00 C ATOM 0 H VAL A 661 -3.478 3.332 0.193 1.00 0.00 H new ATOM 0 HA VAL A 661 -3.373 3.586 3.069 1.00 0.00 H new ATOM 0 HB VAL A 661 -1.314 2.768 0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 661 0.029 1.942 2.878 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -0.196 3.707 2.944 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -1.146 2.648 4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -1.700 0.499 1.879 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -2.952 1.146 2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -3.187 1.206 1.202 1.00 0.00 H new ATOM 477 N VAL A 662 -1.474 5.474 1.118 1.00 0.00 N ATOM 478 CA VAL A 662 -0.751 6.735 1.025 1.00 0.00 C ATOM 479 C VAL A 662 -1.550 7.880 1.636 1.00 0.00 C ATOM 480 O VAL A 662 -0.983 8.830 2.169 1.00 0.00 O ATOM 481 CB VAL A 662 -0.436 7.065 -0.445 1.00 0.00 C ATOM 482 CG1 VAL A 662 0.045 8.505 -0.594 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.595 6.093 -0.998 1.00 0.00 C ATOM 0 H VAL A 662 -1.428 4.905 0.273 1.00 0.00 H new ATOM 0 HA VAL A 662 0.178 6.621 1.583 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.355 6.959 -1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 662 0.260 8.710 -1.643 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.730 9.186 -0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 662 0.950 8.649 -0.003 1.00 0.00 H new ATOM 0 HG21 VAL A 662 0.807 6.340 -2.038 1.00 0.00 H new ATOM 0 HG22 VAL A 662 1.513 6.165 -0.414 1.00 0.00 H new ATOM 0 HG23 VAL A 662 0.206 5.077 -0.938 1.00 0.00 H new ATOM 493 N ILE A 663 -2.865 7.783 1.543 1.00 0.00 N ATOM 494 CA ILE A 663 -3.745 8.811 2.071 1.00 0.00 C ATOM 495 C ILE A 663 -3.920 8.683 3.583 1.00 0.00 C ATOM 496 O ILE A 663 -4.021 9.684 4.292 1.00 0.00 O ATOM 497 CB ILE A 663 -5.114 8.757 1.360 1.00 0.00 C ATOM 498 CG1 ILE A 663 -5.699 10.164 1.218 1.00 0.00 C ATOM 499 CG2 ILE A 663 -6.088 7.836 2.087 1.00 0.00 C ATOM 500 CD1 ILE A 663 -5.627 10.710 -0.192 1.00 0.00 C ATOM 0 H ILE A 663 -3.348 6.999 1.105 1.00 0.00 H new ATOM 0 HA ILE A 663 -3.282 9.778 1.877 1.00 0.00 H new ATOM 0 HB ILE A 663 -4.956 8.344 0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -6.740 10.150 1.541 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -5.167 10.839 1.888 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -7.041 7.823 1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.678 6.827 2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -6.242 8.199 3.103 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -6.060 11.710 -0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -4.586 10.757 -0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -6.184 10.057 -0.864 1.00 0.00 H new ATOM 512 N ALA A 664 -3.954 7.448 4.070 1.00 0.00 N ATOM 513 CA ALA A 664 -4.117 7.192 5.496 1.00 0.00 C ATOM 514 C ALA A 664 -2.791 7.323 6.243 1.00 0.00 C ATOM 515 O ALA A 664 -2.771 7.636 7.433 1.00 0.00 O ATOM 516 CB ALA A 664 -4.712 5.810 5.718 1.00 0.00 C ATOM 0 H ALA A 664 -3.871 6.608 3.498 1.00 0.00 H new ATOM 0 HA ALA A 664 -4.800 7.943 5.894 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -4.828 5.631 6.787 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -5.686 5.751 5.232 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -4.049 5.056 5.294 1.00 0.00 H new ATOM 522 N VAL A 665 -1.686 7.085 5.541 1.00 0.00 N ATOM 523 CA VAL A 665 -0.367 7.180 6.142 1.00 0.00 C ATOM 524 C VAL A 665 0.125 8.620 6.113 1.00 0.00 C ATOM 525 O VAL A 665 0.801 9.082 7.032 1.00 0.00 O ATOM 526 CB VAL A 665 0.641 6.258 5.422 1.00 0.00 C ATOM 527 CG1 VAL A 665 0.516 6.384 3.910 1.00 0.00 C ATOM 528 CG2 VAL A 665 2.057 6.562 5.868 1.00 0.00 C ATOM 0 H VAL A 665 -1.682 6.825 4.555 1.00 0.00 H new ATOM 0 HA VAL A 665 -0.445 6.853 7.179 1.00 0.00 H new ATOM 0 HB VAL A 665 0.408 5.229 5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 665 1.238 5.724 3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.492 6.104 3.604 1.00 0.00 H new ATOM 0 HG13 VAL A 665 0.713 7.414 3.613 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.752 5.902 5.349 1.00 0.00 H new ATOM 0 HG22 VAL A 665 2.298 7.599 5.633 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.141 6.405 6.943 1.00 0.00 H new ATOM 538 N ILE A 666 -0.230 9.320 5.046 1.00 0.00 N ATOM 539 CA ILE A 666 0.152 10.706 4.870 1.00 0.00 C ATOM 540 C ILE A 666 -0.779 11.613 5.657 1.00 0.00 C ATOM 541 O ILE A 666 -0.353 12.614 6.225 1.00 0.00 O ATOM 542 CB ILE A 666 0.090 11.091 3.383 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.184 10.365 2.598 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.214 12.597 3.205 1.00 0.00 C ATOM 545 CD1 ILE A 666 2.585 10.803 2.965 1.00 0.00 C ATOM 0 H ILE A 666 -0.789 8.941 4.282 1.00 0.00 H new ATOM 0 HA ILE A 666 1.172 10.828 5.235 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.880 10.784 2.992 1.00 0.00 H new ATOM 0 HG12 ILE A 666 1.091 9.292 2.769 1.00 0.00 H new ATOM 0 HG13 ILE A 666 1.027 10.533 1.532 1.00 0.00 H new ATOM 0 HG21 ILE A 666 0.167 12.843 2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.602 13.094 3.729 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.166 12.935 3.614 1.00 0.00 H new ATOM 0 HD11 ILE A 666 3.308 10.246 2.369 1.00 0.00 H new ATOM 0 HD12 ILE A 666 2.696 11.869 2.768 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.761 10.610 4.023 1.00 0.00 H new ATOM 557 N ALA A 667 -2.056 11.250 5.676 1.00 0.00 N ATOM 558 CA ALA A 667 -3.069 12.021 6.384 1.00 0.00 C ATOM 559 C ALA A 667 -2.553 12.508 7.735 1.00 0.00 C ATOM 560 O ALA A 667 -2.924 13.584 8.198 1.00 0.00 O ATOM 561 CB ALA A 667 -4.323 11.184 6.558 1.00 0.00 C ATOM 0 H ALA A 667 -2.416 10.420 5.205 1.00 0.00 H new ATOM 0 HA ALA A 667 -3.309 12.902 5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -5.078 11.765 7.088 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.707 10.897 5.579 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -4.086 10.288 7.132 1.00 0.00 H new ATOM 567 N LEU A 668 -1.687 11.710 8.355 1.00 0.00 N ATOM 568 CA LEU A 668 -1.112 12.061 9.640 1.00 0.00 C ATOM 569 C LEU A 668 0.108 12.958 9.464 1.00 0.00 C ATOM 570 O LEU A 668 0.112 14.110 9.897 1.00 0.00 O ATOM 571 CB LEU A 668 -0.715 10.794 10.392 1.00 0.00 C ATOM 572 CG LEU A 668 -0.082 11.026 11.762 1.00 0.00 C ATOM 573 CD1 LEU A 668 -0.680 12.259 12.426 1.00 0.00 C ATOM 574 CD2 LEU A 668 -0.269 9.798 12.636 1.00 0.00 C ATOM 0 H LEU A 668 -1.371 10.815 7.983 1.00 0.00 H new ATOM 0 HA LEU A 668 -1.861 12.607 10.213 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -1.601 10.173 10.519 1.00 0.00 H new ATOM 0 HB3 LEU A 668 -0.015 10.229 9.776 1.00 0.00 H new ATOM 0 HG LEU A 668 0.986 11.199 11.631 1.00 0.00 H new ATOM 0 HD11 LEU A 668 -0.216 12.408 13.401 1.00 0.00 H new ATOM 0 HD12 LEU A 668 -0.499 13.133 11.801 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -1.754 12.120 12.552 1.00 0.00 H new ATOM 0 HD21 LEU A 668 0.186 9.973 13.611 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -1.333 9.600 12.762 1.00 0.00 H new ATOM 0 HD23 LEU A 668 0.206 8.939 12.163 1.00 0.00 H new ATOM 586 N PHE A 669 1.142 12.425 8.815 1.00 0.00 N ATOM 587 CA PHE A 669 2.365 13.183 8.573 1.00 0.00 C ATOM 588 C PHE A 669 2.043 14.507 7.892 1.00 0.00 C ATOM 589 O PHE A 669 2.785 15.481 8.015 1.00 0.00 O ATOM 590 CB PHE A 669 3.330 12.368 7.709 1.00 0.00 C ATOM 591 CG PHE A 669 4.769 12.515 8.114 1.00 0.00 C ATOM 592 CD1 PHE A 669 5.445 13.706 7.903 1.00 0.00 C ATOM 593 CD2 PHE A 669 5.446 11.461 8.707 1.00 0.00 C ATOM 594 CE1 PHE A 669 6.769 13.843 8.275 1.00 0.00 C ATOM 595 CE2 PHE A 669 6.770 11.592 9.081 1.00 0.00 C ATOM 596 CZ PHE A 669 7.432 12.784 8.864 1.00 0.00 C ATOM 0 H PHE A 669 1.156 11.473 8.449 1.00 0.00 H new ATOM 0 HA PHE A 669 2.840 13.390 9.532 1.00 0.00 H new ATOM 0 HB2 PHE A 669 3.052 11.315 7.762 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.221 12.674 6.669 1.00 0.00 H new ATOM 0 HD1 PHE A 669 4.931 14.537 7.442 1.00 0.00 H new ATOM 0 HD2 PHE A 669 4.933 10.526 8.879 1.00 0.00 H new ATOM 0 HE1 PHE A 669 7.285 14.777 8.105 1.00 0.00 H new ATOM 0 HE2 PHE A 669 7.286 10.763 9.542 1.00 0.00 H new ATOM 0 HZ PHE A 669 8.467 12.888 9.154 1.00 0.00 H new ATOM 606 N ALA A 670 0.923 14.531 7.181 1.00 0.00 N ATOM 607 CA ALA A 670 0.482 15.723 6.483 1.00 0.00 C ATOM 608 C ALA A 670 0.064 16.813 7.469 1.00 0.00 C ATOM 609 O ALA A 670 0.049 17.994 7.125 1.00 0.00 O ATOM 610 CB ALA A 670 -0.665 15.381 5.540 1.00 0.00 C ATOM 0 H ALA A 670 0.302 13.729 7.075 1.00 0.00 H new ATOM 0 HA ALA A 670 1.316 16.108 5.896 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -0.990 16.282 5.020 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -0.329 14.643 4.812 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -1.498 14.973 6.113 1.00 0.00 H new ATOM 616 N ILE A 671 -0.272 16.415 8.698 1.00 0.00 N ATOM 617 CA ILE A 671 -0.683 17.369 9.720 1.00 0.00 C ATOM 618 C ILE A 671 0.516 17.962 10.430 1.00 0.00 C ATOM 619 O ILE A 671 0.560 19.157 10.715 1.00 0.00 O ATOM 620 CB ILE A 671 -1.596 16.719 10.771 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.657 15.845 10.102 1.00 0.00 C ATOM 622 CG2 ILE A 671 -2.243 17.786 11.634 1.00 0.00 C ATOM 623 CD1 ILE A 671 -3.481 16.577 9.064 1.00 0.00 C ATOM 0 H ILE A 671 -0.266 15.442 9.005 1.00 0.00 H new ATOM 0 HA ILE A 671 -1.233 18.155 9.203 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.988 16.078 11.410 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -2.168 14.992 9.630 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -3.323 15.447 10.868 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.888 17.313 12.375 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -1.469 18.362 12.141 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -2.838 18.450 11.007 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -4.213 15.894 8.632 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -3.999 17.413 9.534 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -2.826 16.952 8.277 1.00 0.00 H new ATOM 635 N ALA A 672 1.483 17.115 10.714 1.00 0.00 N ATOM 636 CA ALA A 672 2.693 17.535 11.393 1.00 0.00 C ATOM 637 C ALA A 672 3.411 18.620 10.606 1.00 0.00 C ATOM 638 O ALA A 672 4.059 19.498 11.173 1.00 0.00 O ATOM 639 CB ALA A 672 3.594 16.339 11.571 1.00 0.00 C ATOM 0 H ALA A 672 1.454 16.122 10.483 1.00 0.00 H new ATOM 0 HA ALA A 672 2.429 17.949 12.366 1.00 0.00 H new ATOM 0 HB1 ALA A 672 4.508 16.644 12.081 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.082 15.583 12.166 1.00 0.00 H new ATOM 0 HB3 ALA A 672 3.845 15.924 10.595 1.00 0.00 H new ATOM 645 N LYS A 673 3.289 18.545 9.292 1.00 0.00 N ATOM 646 CA LYS A 673 3.920 19.515 8.408 1.00 0.00 C ATOM 647 C LYS A 673 2.990 20.695 8.139 1.00 0.00 C ATOM 648 O LYS A 673 3.432 21.755 7.696 1.00 0.00 O ATOM 649 CB LYS A 673 4.338 18.860 7.086 1.00 0.00 C ATOM 650 CG LYS A 673 3.395 17.764 6.607 1.00 0.00 C ATOM 651 CD LYS A 673 2.940 18.000 5.175 1.00 0.00 C ATOM 652 CE LYS A 673 3.675 17.096 4.198 1.00 0.00 C ATOM 653 NZ LYS A 673 3.261 17.349 2.790 1.00 0.00 N ATOM 0 H LYS A 673 2.757 17.820 8.810 1.00 0.00 H new ATOM 0 HA LYS A 673 4.814 19.887 8.909 1.00 0.00 H new ATOM 0 HB2 LYS A 673 4.403 19.630 6.317 1.00 0.00 H new ATOM 0 HB3 LYS A 673 5.337 18.439 7.202 1.00 0.00 H new ATOM 0 HG2 LYS A 673 3.895 16.798 6.675 1.00 0.00 H new ATOM 0 HG3 LYS A 673 2.525 17.720 7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 673 1.867 17.822 5.100 1.00 0.00 H new ATOM 0 HD3 LYS A 673 3.110 19.042 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 673 4.749 17.254 4.295 1.00 0.00 H new ATOM 0 HE3 LYS A 673 3.482 16.054 4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 3.784 16.713 2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 2.241 17.174 2.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 3.469 18.337 2.539 1.00 0.00 H new ATOM 667 N PHE A 674 1.699 20.506 8.405 1.00 0.00 N ATOM 668 CA PHE A 674 0.714 21.558 8.186 1.00 0.00 C ATOM 669 C PHE A 674 0.469 22.360 9.459 1.00 0.00 C ATOM 670 O PHE A 674 0.188 23.557 9.404 1.00 0.00 O ATOM 671 CB PHE A 674 -0.600 20.953 7.701 1.00 0.00 C ATOM 672 CG PHE A 674 -1.488 21.932 6.988 1.00 0.00 C ATOM 673 CD1 PHE A 674 -2.378 22.723 7.695 1.00 0.00 C ATOM 674 CD2 PHE A 674 -1.431 22.061 5.609 1.00 0.00 C ATOM 675 CE1 PHE A 674 -3.196 23.625 7.041 1.00 0.00 C ATOM 676 CE2 PHE A 674 -2.246 22.961 4.949 1.00 0.00 C ATOM 677 CZ PHE A 674 -3.130 23.745 5.666 1.00 0.00 C ATOM 0 H PHE A 674 1.313 19.636 8.772 1.00 0.00 H new ATOM 0 HA PHE A 674 1.108 22.232 7.426 1.00 0.00 H new ATOM 0 HB2 PHE A 674 -0.382 20.120 7.032 1.00 0.00 H new ATOM 0 HB3 PHE A 674 -1.138 20.543 8.555 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -2.434 22.634 8.770 1.00 0.00 H new ATOM 0 HD2 PHE A 674 -0.742 21.451 5.044 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -3.886 24.236 7.604 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -2.192 23.052 3.874 1.00 0.00 H new ATOM 0 HZ PHE A 674 -3.768 24.450 5.153 1.00 0.00 H new ATOM 687 N VAL A 675 0.572 21.693 10.603 1.00 0.00 N ATOM 688 CA VAL A 675 0.356 22.349 11.886 1.00 0.00 C ATOM 689 C VAL A 675 1.672 22.822 12.499 1.00 0.00 C ATOM 690 O VAL A 675 1.679 23.480 13.540 1.00 0.00 O ATOM 691 CB VAL A 675 -0.362 21.414 12.879 1.00 0.00 C ATOM 692 CG1 VAL A 675 -0.658 22.138 14.184 1.00 0.00 C ATOM 693 CG2 VAL A 675 -1.642 20.868 12.264 1.00 0.00 C ATOM 0 H VAL A 675 0.803 20.702 10.668 1.00 0.00 H new ATOM 0 HA VAL A 675 -0.276 23.216 11.694 1.00 0.00 H new ATOM 0 HB VAL A 675 0.299 20.576 13.100 1.00 0.00 H new ATOM 0 HG11 VAL A 675 -1.165 21.459 14.870 1.00 0.00 H new ATOM 0 HG12 VAL A 675 0.276 22.476 14.632 1.00 0.00 H new ATOM 0 HG13 VAL A 675 -1.298 22.998 13.986 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -2.137 20.210 12.978 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -2.306 21.695 12.012 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -1.401 20.308 11.360 1.00 0.00 H new ATOM 703 N PHE A 676 2.784 22.492 11.848 1.00 0.00 N ATOM 704 CA PHE A 676 4.099 22.895 12.335 1.00 0.00 C ATOM 705 C PHE A 676 4.977 23.381 11.187 1.00 0.00 C ATOM 706 O PHE A 676 5.631 24.433 11.348 1.00 0.00 O ATOM 707 CB PHE A 676 4.786 21.735 13.060 1.00 0.00 C ATOM 708 CG PHE A 676 3.898 21.018 14.039 1.00 0.00 C ATOM 709 CD1 PHE A 676 2.828 20.255 13.597 1.00 0.00 C ATOM 710 CD2 PHE A 676 4.138 21.103 15.401 1.00 0.00 C ATOM 711 CE1 PHE A 676 2.015 19.591 14.496 1.00 0.00 C ATOM 712 CE2 PHE A 676 3.327 20.442 16.304 1.00 0.00 C ATOM 713 CZ PHE A 676 2.265 19.685 15.851 1.00 0.00 C ATOM 714 OXT PHE A 676 5.005 22.706 10.137 1.00 0.00 O ATOM 0 H PHE A 676 2.801 21.949 10.985 1.00 0.00 H new ATOM 0 HA PHE A 676 3.957 23.716 13.038 1.00 0.00 H new ATOM 0 HB2 PHE A 676 5.147 21.020 12.321 1.00 0.00 H new ATOM 0 HB3 PHE A 676 5.660 22.116 13.588 1.00 0.00 H new ATOM 0 HD1 PHE A 676 2.628 20.179 12.538 1.00 0.00 H new ATOM 0 HD2 PHE A 676 4.968 21.692 15.761 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.185 18.999 14.139 1.00 0.00 H new ATOM 0 HE2 PHE A 676 3.524 20.518 17.363 1.00 0.00 H new ATOM 0 HZ PHE A 676 1.631 19.167 16.555 1.00 0.00 H new