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+ -128:sc= 0 (180deg=-0.0426) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.761 USER MOD Single : A 638 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 641 ASN : amide:sc= -1.42 X(o=-1.4,f=-1.8) USER MOD Single : A 643 ASN : amide:sc= -0.544 X(o=-0.54,f=-0.2) USER MOD Single : A 646 THR OG1 : rot -49:sc= 0.319 USER MOD Single : A 650 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 THR OG1 : rot 180:sc= -0.0184 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 7.265 -19.732 4.734 1.00 0.00 N ATOM 2 CA GLY A 630 7.778 -20.312 3.462 1.00 0.00 C ATOM 3 C GLY A 630 9.126 -19.742 3.066 1.00 0.00 C ATOM 4 O GLY A 630 10.107 -19.886 3.795 1.00 0.00 O ATOM 0 HA2 GLY A 630 7.861 -21.394 3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 630 7.059 -20.124 2.665 1.00 0.00 H new ATOM 10 N SER A 631 9.176 -19.095 1.906 1.00 0.00 N ATOM 11 CA SER A 631 10.415 -18.504 1.415 1.00 0.00 C ATOM 12 C SER A 631 10.506 -17.030 1.800 1.00 0.00 C ATOM 13 O SER A 631 11.559 -16.556 2.227 1.00 0.00 O ATOM 14 CB SER A 631 10.515 -18.658 -0.104 1.00 0.00 C ATOM 15 OG SER A 631 11.305 -19.782 -0.452 1.00 0.00 O ATOM 0 H SER A 631 8.374 -18.967 1.289 1.00 0.00 H new ATOM 0 HA SER A 631 11.248 -19.032 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.517 -18.766 -0.528 1.00 0.00 H new ATOM 0 HB3 SER A 631 10.949 -17.757 -0.536 1.00 0.00 H new ATOM 0 HG SER A 631 11.352 -19.859 -1.428 1.00 0.00 H new ATOM 21 N ASP A 632 9.398 -16.309 1.651 1.00 0.00 N ATOM 22 CA ASP A 632 9.364 -14.892 1.989 1.00 0.00 C ATOM 23 C ASP A 632 8.056 -14.517 2.683 1.00 0.00 C ATOM 24 O ASP A 632 7.930 -14.637 3.901 1.00 0.00 O ATOM 25 CB ASP A 632 9.580 -14.035 0.740 1.00 0.00 C ATOM 26 CG ASP A 632 9.634 -12.553 1.055 1.00 0.00 C ATOM 27 OD1 ASP A 632 10.633 -11.903 0.683 1.00 0.00 O ATOM 28 OD2 ASP A 632 8.677 -12.042 1.673 1.00 0.00 O ATOM 0 H ASP A 632 8.516 -16.682 1.300 1.00 0.00 H new ATOM 0 HA ASP A 632 10.178 -14.696 2.687 1.00 0.00 H new ATOM 0 HB2 ASP A 632 10.509 -14.334 0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 632 8.774 -14.223 0.030 1.00 0.00 H new ATOM 33 N LYS A 633 7.090 -14.060 1.900 1.00 0.00 N ATOM 34 CA LYS A 633 5.791 -13.662 2.427 1.00 0.00 C ATOM 35 C LYS A 633 5.132 -14.811 3.182 1.00 0.00 C ATOM 36 O LYS A 633 4.540 -14.610 4.242 1.00 0.00 O ATOM 37 CB LYS A 633 4.880 -13.195 1.291 1.00 0.00 C ATOM 38 CG LYS A 633 4.723 -14.219 0.180 1.00 0.00 C ATOM 39 CD LYS A 633 4.512 -13.551 -1.169 1.00 0.00 C ATOM 40 CE LYS A 633 3.107 -12.985 -1.295 1.00 0.00 C ATOM 41 NZ LYS A 633 3.049 -11.546 -0.915 1.00 0.00 N ATOM 0 H LYS A 633 7.182 -13.955 0.890 1.00 0.00 H new ATOM 0 HA LYS A 633 5.947 -12.838 3.123 1.00 0.00 H new ATOM 0 HB2 LYS A 633 3.897 -12.959 1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 633 5.281 -12.273 0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 633 5.610 -14.851 0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 633 3.877 -14.870 0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 633 5.241 -12.751 -1.298 1.00 0.00 H new ATOM 0 HD3 LYS A 633 4.687 -14.274 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 633 2.759 -13.103 -2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 633 2.428 -13.555 -0.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 2.297 -11.403 -0.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 3.962 -11.257 -0.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 2.847 -10.972 -1.758 1.00 0.00 H new ATOM 55 N THR A 634 5.243 -16.015 2.632 1.00 0.00 N ATOM 56 CA THR A 634 4.657 -17.198 3.267 1.00 0.00 C ATOM 57 C THR A 634 4.983 -18.477 2.511 1.00 0.00 C ATOM 58 O THR A 634 4.948 -19.573 3.070 1.00 0.00 O ATOM 59 CB THR A 634 3.140 -17.044 3.410 1.00 0.00 C ATOM 60 OG1 THR A 634 2.678 -15.890 2.725 1.00 0.00 O ATOM 61 CG2 THR A 634 2.682 -16.945 4.851 1.00 0.00 C ATOM 0 H THR A 634 5.729 -16.201 1.755 1.00 0.00 H new ATOM 0 HA THR A 634 5.103 -17.278 4.259 1.00 0.00 H new ATOM 0 HB THR A 634 2.718 -17.949 2.974 1.00 0.00 H new ATOM 0 HG1 THR A 634 1.707 -15.814 2.830 1.00 0.00 H new ATOM 0 HG21 THR A 634 1.598 -16.838 4.882 1.00 0.00 H new ATOM 0 HG22 THR A 634 2.973 -17.848 5.388 1.00 0.00 H new ATOM 0 HG23 THR A 634 3.146 -16.078 5.321 1.00 0.00 H new ATOM 69 N LEU A 635 5.308 -18.318 1.251 1.00 0.00 N ATOM 70 CA LEU A 635 5.660 -19.440 0.388 1.00 0.00 C ATOM 71 C LEU A 635 5.933 -18.979 -1.038 1.00 0.00 C ATOM 72 O LEU A 635 7.028 -19.185 -1.562 1.00 0.00 O ATOM 73 CB LEU A 635 4.569 -20.516 0.399 1.00 0.00 C ATOM 74 CG LEU A 635 4.801 -21.684 -0.568 1.00 0.00 C ATOM 75 CD1 LEU A 635 4.363 -21.310 -1.976 1.00 0.00 C ATOM 76 CD2 LEU A 635 6.265 -22.106 -0.560 1.00 0.00 C ATOM 0 H LEU A 635 5.339 -17.410 0.787 1.00 0.00 H new ATOM 0 HA LEU A 635 6.575 -19.877 0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 635 4.482 -20.913 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 635 3.615 -20.047 0.157 1.00 0.00 H new ATOM 0 HG LEU A 635 4.198 -22.528 -0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 635 4.536 -22.152 -2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 635 3.302 -21.061 -1.973 1.00 0.00 H new ATOM 0 HD13 LEU A 635 4.937 -20.449 -2.319 1.00 0.00 H new ATOM 0 HD21 LEU A 635 6.408 -22.936 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 635 6.888 -21.266 -0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 635 6.548 -22.419 0.445 1.00 0.00 H new ATOM 88 N PRO A 636 4.953 -18.336 -1.688 1.00 0.00 N ATOM 89 CA PRO A 636 5.127 -17.847 -3.052 1.00 0.00 C ATOM 90 C PRO A 636 6.324 -16.911 -3.141 1.00 0.00 C ATOM 91 O PRO A 636 6.883 -16.698 -4.217 1.00 0.00 O ATOM 92 CB PRO A 636 3.820 -17.107 -3.366 1.00 0.00 C ATOM 93 CG PRO A 636 3.110 -16.950 -2.060 1.00 0.00 C ATOM 94 CD PRO A 636 3.626 -18.027 -1.145 1.00 0.00 C ATOM 0 HA PRO A 636 5.322 -18.652 -3.761 1.00 0.00 H new ATOM 0 HB2 PRO A 636 4.021 -16.137 -3.820 1.00 0.00 H new ATOM 0 HB3 PRO A 636 3.213 -17.671 -4.074 1.00 0.00 H new ATOM 0 HG2 PRO A 636 3.296 -15.963 -1.637 1.00 0.00 H new ATOM 0 HG3 PRO A 636 2.032 -17.042 -2.194 1.00 0.00 H new ATOM 0 HD2 PRO A 636 3.686 -17.681 -0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 636 2.977 -18.903 -1.151 1.00 0.00 H new ATOM 102 N ASP A 637 6.717 -16.378 -1.981 1.00 0.00 N ATOM 103 CA ASP A 637 7.859 -15.476 -1.861 1.00 0.00 C ATOM 104 C ASP A 637 8.133 -14.705 -3.147 1.00 0.00 C ATOM 105 O ASP A 637 9.261 -14.657 -3.636 1.00 0.00 O ATOM 106 CB ASP A 637 9.089 -16.269 -1.424 1.00 0.00 C ATOM 107 CG ASP A 637 9.706 -17.078 -2.552 1.00 0.00 C ATOM 108 OD1 ASP A 637 10.838 -16.752 -2.966 1.00 0.00 O ATOM 109 OD2 ASP A 637 9.056 -18.036 -3.019 1.00 0.00 O ATOM 0 H ASP A 637 6.247 -16.563 -1.095 1.00 0.00 H new ATOM 0 HA ASP A 637 7.619 -14.729 -1.104 1.00 0.00 H new ATOM 0 HB2 ASP A 637 9.836 -15.581 -1.027 1.00 0.00 H new ATOM 0 HB3 ASP A 637 8.811 -16.941 -0.612 1.00 0.00 H new ATOM 114 N GLN A 638 7.080 -14.102 -3.673 1.00 0.00 N ATOM 115 CA GLN A 638 7.156 -13.312 -4.899 1.00 0.00 C ATOM 116 C GLN A 638 7.989 -14.010 -5.974 1.00 0.00 C ATOM 117 O GLN A 638 9.217 -13.943 -5.968 1.00 0.00 O ATOM 118 CB GLN A 638 7.728 -11.922 -4.601 1.00 0.00 C ATOM 119 CG GLN A 638 9.047 -11.943 -3.843 1.00 0.00 C ATOM 120 CD GLN A 638 9.706 -10.578 -3.786 1.00 0.00 C ATOM 121 OE1 GLN A 638 10.817 -10.392 -4.284 1.00 0.00 O ATOM 122 NE2 GLN A 638 9.025 -9.616 -3.176 1.00 0.00 N ATOM 0 H GLN A 638 6.146 -14.144 -3.265 1.00 0.00 H new ATOM 0 HA GLN A 638 6.142 -13.206 -5.286 1.00 0.00 H new ATOM 0 HB2 GLN A 638 7.870 -11.390 -5.542 1.00 0.00 H new ATOM 0 HB3 GLN A 638 6.998 -11.357 -4.022 1.00 0.00 H new ATOM 0 HG2 GLN A 638 8.874 -12.302 -2.828 1.00 0.00 H new ATOM 0 HG3 GLN A 638 9.725 -12.651 -4.320 1.00 0.00 H new ATOM 0 HE21 GLN A 638 8.107 -9.815 -2.777 1.00 0.00 H new ATOM 0 HE22 GLN A 638 9.419 -8.678 -3.106 1.00 0.00 H new ATOM 131 N GLY A 639 7.307 -14.678 -6.898 1.00 0.00 N ATOM 132 CA GLY A 639 7.998 -15.376 -7.967 1.00 0.00 C ATOM 133 C GLY A 639 7.054 -15.886 -9.037 1.00 0.00 C ATOM 134 O GLY A 639 7.255 -15.631 -10.225 1.00 0.00 O ATOM 0 H GLY A 639 6.290 -14.749 -6.926 1.00 0.00 H new ATOM 0 HA2 GLY A 639 8.728 -14.706 -8.421 1.00 0.00 H new ATOM 0 HA3 GLY A 639 8.554 -16.215 -7.548 1.00 0.00 H new ATOM 138 N ASP A 640 6.023 -16.612 -8.618 1.00 0.00 N ATOM 139 CA ASP A 640 5.047 -17.162 -9.552 1.00 0.00 C ATOM 140 C ASP A 640 3.894 -16.190 -9.773 1.00 0.00 C ATOM 141 O ASP A 640 3.374 -16.070 -10.882 1.00 0.00 O ATOM 142 CB ASP A 640 4.510 -18.497 -9.033 1.00 0.00 C ATOM 143 CG ASP A 640 5.604 -19.532 -8.859 1.00 0.00 C ATOM 144 OD1 ASP A 640 6.066 -20.083 -9.880 1.00 0.00 O ATOM 145 OD2 ASP A 640 5.998 -19.791 -7.703 1.00 0.00 O ATOM 0 H ASP A 640 5.842 -16.833 -7.639 1.00 0.00 H new ATOM 0 HA ASP A 640 5.548 -17.324 -10.506 1.00 0.00 H new ATOM 0 HB2 ASP A 640 4.009 -18.337 -8.078 1.00 0.00 H new ATOM 0 HB3 ASP A 640 3.760 -18.878 -9.726 1.00 0.00 H new ATOM 150 N ASN A 641 3.497 -15.499 -8.710 1.00 0.00 N ATOM 151 CA ASN A 641 2.404 -14.538 -8.791 1.00 0.00 C ATOM 152 C ASN A 641 2.304 -13.719 -7.509 1.00 0.00 C ATOM 153 O ASN A 641 1.665 -14.135 -6.543 1.00 0.00 O ATOM 154 CB ASN A 641 1.080 -15.260 -9.053 1.00 0.00 C ATOM 155 CG ASN A 641 0.748 -15.339 -10.530 1.00 0.00 C ATOM 156 OD1 ASN A 641 0.871 -14.354 -11.259 1.00 0.00 O ATOM 157 ND2 ASN A 641 0.325 -16.514 -10.980 1.00 0.00 N ATOM 0 H ASN A 641 3.915 -15.586 -7.784 1.00 0.00 H new ATOM 0 HA ASN A 641 2.610 -13.860 -9.619 1.00 0.00 H new ATOM 0 HB2 ASN A 641 1.131 -16.268 -8.640 1.00 0.00 H new ATOM 0 HB3 ASN A 641 0.277 -14.741 -8.530 1.00 0.00 H new ATOM 0 HD21 ASN A 641 0.087 -16.627 -11.965 1.00 0.00 H new ATOM 0 HD22 ASN A 641 0.238 -17.304 -10.340 1.00 0.00 H new ATOM 164 N ASP A 642 2.938 -12.551 -7.509 1.00 0.00 N ATOM 165 CA ASP A 642 2.920 -11.670 -6.347 1.00 0.00 C ATOM 166 C ASP A 642 1.891 -10.559 -6.528 1.00 0.00 C ATOM 167 O ASP A 642 1.255 -10.122 -5.569 1.00 0.00 O ATOM 168 CB ASP A 642 4.307 -11.066 -6.121 1.00 0.00 C ATOM 169 CG ASP A 642 4.741 -10.166 -7.263 1.00 0.00 C ATOM 170 OD1 ASP A 642 4.478 -8.947 -7.191 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.344 -10.681 -8.228 1.00 0.00 O ATOM 0 H ASP A 642 3.471 -12.192 -8.301 1.00 0.00 H new ATOM 0 HA ASP A 642 2.642 -12.260 -5.474 1.00 0.00 H new ATOM 0 HB2 ASP A 642 4.304 -10.494 -5.193 1.00 0.00 H new ATOM 0 HB3 ASP A 642 5.034 -11.869 -5.999 1.00 0.00 H new ATOM 176 N ASN A 643 1.736 -10.107 -7.768 1.00 0.00 N ATOM 177 CA ASN A 643 0.791 -9.043 -8.093 1.00 0.00 C ATOM 178 C ASN A 643 -0.603 -9.332 -7.539 1.00 0.00 C ATOM 179 O ASN A 643 -1.389 -8.413 -7.311 1.00 0.00 O ATOM 180 CB ASN A 643 0.719 -8.857 -9.608 1.00 0.00 C ATOM 181 CG ASN A 643 2.091 -8.743 -10.242 1.00 0.00 C ATOM 182 OD1 ASN A 643 2.355 -9.333 -11.290 1.00 0.00 O ATOM 183 ND2 ASN A 643 2.974 -7.980 -9.608 1.00 0.00 N ATOM 0 H ASN A 643 2.256 -10.463 -8.570 1.00 0.00 H new ATOM 0 HA ASN A 643 1.150 -8.126 -7.625 1.00 0.00 H new ATOM 0 HB2 ASN A 643 0.186 -9.699 -10.050 1.00 0.00 H new ATOM 0 HB3 ASN A 643 0.142 -7.961 -9.834 1.00 0.00 H new ATOM 0 HD21 ASN A 643 3.914 -7.865 -9.987 1.00 0.00 H new ATOM 0 HD22 ASN A 643 2.712 -7.509 -8.742 1.00 0.00 H new ATOM 190 N TRP A 644 -0.909 -10.610 -7.326 1.00 0.00 N ATOM 191 CA TRP A 644 -2.215 -11.006 -6.801 1.00 0.00 C ATOM 192 C TRP A 644 -2.592 -10.176 -5.573 1.00 0.00 C ATOM 193 O TRP A 644 -3.772 -9.973 -5.287 1.00 0.00 O ATOM 194 CB TRP A 644 -2.219 -12.499 -6.451 1.00 0.00 C ATOM 195 CG TRP A 644 -1.499 -12.821 -5.176 1.00 0.00 C ATOM 196 CD1 TRP A 644 -0.156 -12.740 -4.951 1.00 0.00 C ATOM 197 CD2 TRP A 644 -2.086 -13.275 -3.951 1.00 0.00 C ATOM 198 NE1 TRP A 644 0.130 -13.115 -3.660 1.00 0.00 N ATOM 199 CE2 TRP A 644 -1.039 -13.448 -3.026 1.00 0.00 C ATOM 200 CE3 TRP A 644 -3.395 -13.550 -3.547 1.00 0.00 C ATOM 201 CZ2 TRP A 644 -1.262 -13.884 -1.722 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -3.615 -13.983 -2.253 1.00 0.00 C ATOM 203 CH2 TRP A 644 -2.554 -14.146 -1.354 1.00 0.00 C ATOM 0 H TRP A 644 -0.274 -11.387 -7.508 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.958 -10.821 -7.577 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -3.251 -12.842 -6.372 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -1.760 -13.056 -7.268 1.00 0.00 H new ATOM 0 HD1 TRP A 644 0.576 -12.427 -5.681 1.00 0.00 H new ATOM 0 HE1 TRP A 644 1.060 -13.141 -3.242 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -4.220 -13.426 -4.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 -0.445 -14.011 -1.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -4.623 -14.199 -1.930 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -2.759 -14.485 -0.350 1.00 0.00 H new ATOM 214 N TRP A 645 -1.580 -9.699 -4.853 1.00 0.00 N ATOM 215 CA TRP A 645 -1.804 -8.893 -3.660 1.00 0.00 C ATOM 216 C TRP A 645 -0.656 -7.910 -3.435 1.00 0.00 C ATOM 217 O TRP A 645 -0.414 -7.475 -2.310 1.00 0.00 O ATOM 218 CB TRP A 645 -1.962 -9.794 -2.435 1.00 0.00 C ATOM 219 CG TRP A 645 -2.768 -9.167 -1.340 1.00 0.00 C ATOM 220 CD1 TRP A 645 -4.108 -8.908 -1.357 1.00 0.00 C ATOM 221 CD2 TRP A 645 -2.287 -8.718 -0.069 1.00 0.00 C ATOM 222 NE1 TRP A 645 -4.490 -8.324 -0.173 1.00 0.00 N ATOM 223 CE2 TRP A 645 -3.389 -8.197 0.634 1.00 0.00 C ATOM 224 CE3 TRP A 645 -1.030 -8.706 0.544 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -3.273 -7.671 1.918 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -0.916 -8.183 1.818 1.00 0.00 C ATOM 227 CH2 TRP A 645 -2.032 -7.672 2.493 1.00 0.00 C ATOM 0 H TRP A 645 -0.597 -9.858 -5.076 1.00 0.00 H new ATOM 0 HA TRP A 645 -2.721 -8.322 -3.808 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -2.437 -10.727 -2.738 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -0.975 -10.049 -2.050 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -4.771 -9.130 -2.180 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -5.438 -8.033 0.066 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -0.164 -9.098 0.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -4.132 -7.277 2.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 0.050 -8.168 2.301 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -1.910 -7.270 3.488 1.00 0.00 H new ATOM 238 N THR A 646 0.048 -7.563 -4.510 1.00 0.00 N ATOM 239 CA THR A 646 1.167 -6.630 -4.418 1.00 0.00 C ATOM 240 C THR A 646 1.524 -6.059 -5.789 1.00 0.00 C ATOM 241 O THR A 646 2.676 -5.706 -6.044 1.00 0.00 O ATOM 242 CB THR A 646 2.387 -7.322 -3.800 1.00 0.00 C ATOM 243 OG1 THR A 646 3.357 -6.369 -3.403 1.00 0.00 O ATOM 244 CG2 THR A 646 3.064 -8.304 -4.734 1.00 0.00 C ATOM 0 H THR A 646 -0.136 -7.912 -5.451 1.00 0.00 H new ATOM 0 HA THR A 646 0.864 -5.804 -3.775 1.00 0.00 H new ATOM 0 HB THR A 646 1.998 -7.873 -2.944 1.00 0.00 H new ATOM 0 HG1 THR A 646 3.516 -5.739 -4.136 1.00 0.00 H new ATOM 0 HG21 THR A 646 3.919 -8.755 -4.230 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.357 -9.083 -5.017 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.405 -7.781 -5.627 1.00 0.00 H new ATOM 252 N GLY A 647 0.531 -5.972 -6.668 1.00 0.00 N ATOM 253 CA GLY A 647 0.763 -5.443 -8.000 1.00 0.00 C ATOM 254 C GLY A 647 -0.472 -4.784 -8.581 1.00 0.00 C ATOM 255 O GLY A 647 -0.679 -3.582 -8.415 1.00 0.00 O ATOM 0 H GLY A 647 -0.430 -6.258 -6.482 1.00 0.00 H new ATOM 0 HA2 GLY A 647 1.576 -4.718 -7.964 1.00 0.00 H new ATOM 0 HA3 GLY A 647 1.085 -6.250 -8.658 1.00 0.00 H new ATOM 259 N TRP A 648 -1.297 -5.573 -9.259 1.00 0.00 N ATOM 260 CA TRP A 648 -2.522 -5.061 -9.861 1.00 0.00 C ATOM 261 C TRP A 648 -3.573 -4.773 -8.792 1.00 0.00 C ATOM 262 O TRP A 648 -4.494 -3.987 -9.010 1.00 0.00 O ATOM 263 CB TRP A 648 -3.074 -6.061 -10.880 1.00 0.00 C ATOM 264 CG TRP A 648 -3.432 -7.387 -10.280 1.00 0.00 C ATOM 265 CD1 TRP A 648 -2.676 -8.524 -10.293 1.00 0.00 C ATOM 266 CD2 TRP A 648 -4.638 -7.715 -9.580 1.00 0.00 C ATOM 267 NE1 TRP A 648 -3.337 -9.538 -9.643 1.00 0.00 N ATOM 268 CE2 TRP A 648 -4.544 -9.066 -9.196 1.00 0.00 C ATOM 269 CE3 TRP A 648 -5.788 -6.997 -9.239 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -5.555 -9.713 -8.490 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -6.791 -7.640 -8.538 1.00 0.00 C ATOM 272 CH2 TRP A 648 -6.669 -8.985 -8.169 1.00 0.00 C ATOM 0 H TRP A 648 -1.140 -6.570 -9.406 1.00 0.00 H new ATOM 0 HA TRP A 648 -2.283 -4.129 -10.373 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -3.958 -5.635 -11.354 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -2.334 -6.214 -11.665 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -1.701 -8.613 -10.748 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -2.987 -10.487 -9.514 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -5.891 -5.959 -9.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -5.464 -10.751 -8.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -7.684 -7.095 -8.270 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -7.470 -9.458 -7.620 1.00 0.00 H new ATOM 283 N ARG A 649 -3.422 -5.409 -7.633 1.00 0.00 N ATOM 284 CA ARG A 649 -4.346 -5.221 -6.525 1.00 0.00 C ATOM 285 C ARG A 649 -3.938 -4.018 -5.683 1.00 0.00 C ATOM 286 O ARG A 649 -4.694 -3.562 -4.825 1.00 0.00 O ATOM 287 CB ARG A 649 -4.386 -6.479 -5.655 1.00 0.00 C ATOM 288 CG ARG A 649 -5.789 -6.905 -5.261 1.00 0.00 C ATOM 289 CD ARG A 649 -5.767 -7.863 -4.081 1.00 0.00 C ATOM 290 NE ARG A 649 -6.856 -8.836 -4.152 1.00 0.00 N ATOM 291 CZ ARG A 649 -7.521 -9.293 -3.092 1.00 0.00 C ATOM 292 NH1 ARG A 649 -7.208 -8.883 -1.869 1.00 0.00 N ATOM 293 NH2 ARG A 649 -8.504 -10.168 -3.256 1.00 0.00 N ATOM 0 H ARG A 649 -2.663 -6.062 -7.439 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.340 -5.037 -6.933 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -3.905 -7.297 -6.192 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -3.802 -6.304 -4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -6.380 -6.025 -5.006 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -6.278 -7.382 -6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -4.812 -8.388 -4.056 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -5.844 -7.298 -3.152 1.00 0.00 H new ATOM 0 HE ARG A 649 -7.124 -9.187 -5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -6.452 -8.212 -1.734 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -7.724 -9.239 -1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -8.749 -10.490 -4.192 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -9.015 -10.519 -2.446 1.00 0.00 H new ATOM 307 N GLN A 650 -2.730 -3.516 -5.926 1.00 0.00 N ATOM 308 CA GLN A 650 -2.215 -2.379 -5.185 1.00 0.00 C ATOM 309 C GLN A 650 -2.968 -1.091 -5.522 1.00 0.00 C ATOM 310 O GLN A 650 -2.753 -0.058 -4.888 1.00 0.00 O ATOM 311 CB GLN A 650 -0.723 -2.198 -5.466 1.00 0.00 C ATOM 312 CG GLN A 650 0.170 -3.051 -4.580 1.00 0.00 C ATOM 313 CD GLN A 650 0.870 -2.242 -3.506 1.00 0.00 C ATOM 314 OE1 GLN A 650 0.275 -1.898 -2.485 1.00 0.00 O ATOM 315 NE2 GLN A 650 2.142 -1.933 -3.732 1.00 0.00 N ATOM 0 H GLN A 650 -2.092 -3.883 -6.632 1.00 0.00 H new ATOM 0 HA GLN A 650 -2.364 -2.584 -4.125 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -0.526 -2.443 -6.510 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -0.461 -1.149 -5.330 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -0.429 -3.831 -4.110 1.00 0.00 H new ATOM 0 HG3 GLN A 650 0.916 -3.551 -5.197 1.00 0.00 H new ATOM 0 HE21 GLN A 650 2.596 -2.239 -4.593 1.00 0.00 H new ATOM 0 HE22 GLN A 650 2.665 -1.390 -3.045 1.00 0.00 H new ATOM 324 N TRP A 651 -3.846 -1.150 -6.521 1.00 0.00 N ATOM 325 CA TRP A 651 -4.614 0.021 -6.925 1.00 0.00 C ATOM 326 C TRP A 651 -5.762 -0.366 -7.853 1.00 0.00 C ATOM 327 O TRP A 651 -6.032 0.320 -8.839 1.00 0.00 O ATOM 328 CB TRP A 651 -3.701 1.034 -7.617 1.00 0.00 C ATOM 329 CG TRP A 651 -2.843 0.428 -8.685 1.00 0.00 C ATOM 330 CD1 TRP A 651 -1.762 -0.385 -8.505 1.00 0.00 C ATOM 331 CD2 TRP A 651 -2.994 0.589 -10.100 1.00 0.00 C ATOM 332 NE1 TRP A 651 -1.231 -0.740 -9.722 1.00 0.00 N ATOM 333 CE2 TRP A 651 -1.970 -0.155 -10.716 1.00 0.00 C ATOM 334 CE3 TRP A 651 -3.896 1.289 -10.906 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -1.825 -0.218 -12.100 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -3.751 1.226 -12.279 1.00 0.00 C ATOM 337 CH2 TRP A 651 -2.722 0.477 -12.864 1.00 0.00 C ATOM 0 H TRP A 651 -4.041 -1.992 -7.062 1.00 0.00 H new ATOM 0 HA TRP A 651 -5.039 0.472 -6.029 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -4.312 1.823 -8.056 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -3.061 1.505 -6.871 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -1.380 -0.703 -7.546 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -0.419 -1.341 -9.862 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -4.692 1.869 -10.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -1.033 -0.795 -12.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -4.442 1.763 -12.911 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -2.635 0.448 -13.940 1.00 0.00 H new ATOM 348 N ILE A 652 -6.435 -1.468 -7.535 1.00 0.00 N ATOM 349 CA ILE A 652 -7.551 -1.938 -8.352 1.00 0.00 C ATOM 350 C ILE A 652 -8.897 -1.347 -7.906 1.00 0.00 C ATOM 351 O ILE A 652 -9.783 -1.141 -8.736 1.00 0.00 O ATOM 352 CB ILE A 652 -7.643 -3.482 -8.369 1.00 0.00 C ATOM 353 CG1 ILE A 652 -8.633 -3.941 -9.440 1.00 0.00 C ATOM 354 CG2 ILE A 652 -8.043 -4.028 -7.005 1.00 0.00 C ATOM 355 CD1 ILE A 652 -7.995 -4.172 -10.793 1.00 0.00 C ATOM 0 H ILE A 652 -6.229 -2.050 -6.723 1.00 0.00 H new ATOM 0 HA ILE A 652 -7.344 -1.586 -9.363 1.00 0.00 H new ATOM 0 HB ILE A 652 -6.655 -3.876 -8.609 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -9.111 -4.864 -9.110 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -9.419 -3.193 -9.541 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -8.099 -5.116 -7.051 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -7.301 -3.734 -6.263 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -9.016 -3.626 -6.723 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -8.756 -4.496 -11.503 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -7.541 -3.245 -11.144 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -7.228 -4.942 -10.707 1.00 0.00 H new ATOM 367 N PRO A 653 -9.085 -1.064 -6.599 1.00 0.00 N ATOM 368 CA PRO A 653 -10.334 -0.504 -6.091 1.00 0.00 C ATOM 369 C PRO A 653 -10.329 1.021 -6.057 1.00 0.00 C ATOM 370 O PRO A 653 -11.346 1.645 -5.753 1.00 0.00 O ATOM 371 CB PRO A 653 -10.373 -1.053 -4.673 1.00 0.00 C ATOM 372 CG PRO A 653 -8.943 -1.085 -4.250 1.00 0.00 C ATOM 373 CD PRO A 653 -8.115 -1.261 -5.505 1.00 0.00 C ATOM 0 HA PRO A 653 -11.189 -0.766 -6.714 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -10.968 -0.418 -4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -10.819 -2.047 -4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -8.672 -0.163 -3.735 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -8.765 -1.904 -3.553 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -7.304 -0.534 -5.554 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -7.659 -2.250 -5.548 1.00 0.00 H new ATOM 381 N ALA A 654 -9.178 1.618 -6.356 1.00 0.00 N ATOM 382 CA ALA A 654 -9.043 3.070 -6.342 1.00 0.00 C ATOM 383 C ALA A 654 -8.979 3.586 -4.909 1.00 0.00 C ATOM 384 O ALA A 654 -10.006 3.862 -4.288 1.00 0.00 O ATOM 385 CB ALA A 654 -10.189 3.726 -7.101 1.00 0.00 C ATOM 0 H ALA A 654 -8.326 1.118 -6.611 1.00 0.00 H new ATOM 0 HA ALA A 654 -8.111 3.333 -6.843 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -10.068 4.809 -7.078 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -10.184 3.382 -8.135 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -11.136 3.457 -6.634 1.00 0.00 H new ATOM 391 N GLY A 655 -7.763 3.701 -4.389 1.00 0.00 N ATOM 392 CA GLY A 655 -7.573 4.170 -3.029 1.00 0.00 C ATOM 393 C GLY A 655 -7.231 3.042 -2.076 1.00 0.00 C ATOM 394 O GLY A 655 -7.784 2.954 -0.980 1.00 0.00 O ATOM 0 H GLY A 655 -6.902 3.477 -4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -6.775 4.913 -3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -8.481 4.668 -2.688 1.00 0.00 H new ATOM 398 N ILE A 656 -6.315 2.176 -2.501 1.00 0.00 N ATOM 399 CA ILE A 656 -5.891 1.040 -1.687 1.00 0.00 C ATOM 400 C ILE A 656 -4.424 1.156 -1.269 1.00 0.00 C ATOM 401 O ILE A 656 -4.064 0.824 -0.140 1.00 0.00 O ATOM 402 CB ILE A 656 -6.090 -0.277 -2.450 1.00 0.00 C ATOM 403 CG1 ILE A 656 -5.805 -1.477 -1.547 1.00 0.00 C ATOM 404 CG2 ILE A 656 -5.199 -0.305 -3.677 1.00 0.00 C ATOM 405 CD1 ILE A 656 -6.828 -1.663 -0.448 1.00 0.00 C ATOM 0 H ILE A 656 -5.851 2.240 -3.407 1.00 0.00 H new ATOM 0 HA ILE A 656 -6.510 1.045 -0.790 1.00 0.00 H new ATOM 0 HB ILE A 656 -7.130 -0.340 -2.771 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -5.770 -2.380 -2.157 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -4.819 -1.357 -1.098 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -5.347 -1.243 -4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -5.453 0.530 -4.330 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -4.156 -0.222 -3.371 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -6.562 -2.533 0.153 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -6.847 -0.776 0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -7.813 -1.815 -0.890 1.00 0.00 H new ATOM 417 N GLY A 657 -3.582 1.628 -2.187 1.00 0.00 N ATOM 418 CA GLY A 657 -2.171 1.775 -1.891 1.00 0.00 C ATOM 419 C GLY A 657 -1.632 3.102 -2.373 1.00 0.00 C ATOM 420 O GLY A 657 -1.193 3.930 -1.576 1.00 0.00 O ATOM 0 H GLY A 657 -3.854 1.910 -3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -2.014 1.688 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -1.615 0.964 -2.361 1.00 0.00 H new ATOM 424 N VAL A 658 -1.682 3.310 -3.682 1.00 0.00 N ATOM 425 CA VAL A 658 -1.214 4.553 -4.272 1.00 0.00 C ATOM 426 C VAL A 658 -2.009 5.724 -3.708 1.00 0.00 C ATOM 427 O VAL A 658 -1.467 6.796 -3.442 1.00 0.00 O ATOM 428 CB VAL A 658 -1.341 4.517 -5.810 1.00 0.00 C ATOM 429 CG1 VAL A 658 -2.757 4.857 -6.259 1.00 0.00 C ATOM 430 CG2 VAL A 658 -0.329 5.455 -6.452 1.00 0.00 C ATOM 0 H VAL A 658 -2.042 2.633 -4.354 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.161 4.678 -4.022 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.127 3.500 -6.140 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.812 4.823 -7.347 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.456 4.134 -5.837 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.018 5.858 -5.914 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.434 5.416 -7.536 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.507 6.473 -6.107 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.679 5.148 -6.174 1.00 0.00 H new ATOM 440 N THR A 659 -3.300 5.488 -3.514 1.00 0.00 N ATOM 441 CA THR A 659 -4.195 6.491 -2.960 1.00 0.00 C ATOM 442 C THR A 659 -4.786 6.000 -1.638 1.00 0.00 C ATOM 443 O THR A 659 -5.272 6.792 -0.834 1.00 0.00 O ATOM 444 CB THR A 659 -5.311 6.819 -3.957 1.00 0.00 C ATOM 445 OG1 THR A 659 -4.783 7.461 -5.104 1.00 0.00 O ATOM 446 CG2 THR A 659 -6.386 7.720 -3.384 1.00 0.00 C ATOM 0 H THR A 659 -3.752 4.601 -3.735 1.00 0.00 H new ATOM 0 HA THR A 659 -3.625 7.400 -2.769 1.00 0.00 H new ATOM 0 HB THR A 659 -5.762 5.859 -4.209 1.00 0.00 H new ATOM 0 HG1 THR A 659 -5.510 7.661 -5.730 1.00 0.00 H new ATOM 0 HG21 THR A 659 -7.144 7.911 -4.144 1.00 0.00 H new ATOM 0 HG22 THR A 659 -6.848 7.234 -2.525 1.00 0.00 H new ATOM 0 HG23 THR A 659 -5.940 8.664 -3.070 1.00 0.00 H new ATOM 454 N GLY A 660 -4.741 4.686 -1.418 1.00 0.00 N ATOM 455 CA GLY A 660 -5.269 4.120 -0.193 1.00 0.00 C ATOM 456 C GLY A 660 -4.289 4.209 0.963 1.00 0.00 C ATOM 457 O GLY A 660 -4.649 4.630 2.062 1.00 0.00 O ATOM 0 H GLY A 660 -4.347 4.006 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -6.189 4.639 0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -5.530 3.076 -0.363 1.00 0.00 H new ATOM 461 N VAL A 661 -3.046 3.812 0.709 1.00 0.00 N ATOM 462 CA VAL A 661 -2.000 3.849 1.727 1.00 0.00 C ATOM 463 C VAL A 661 -1.403 5.243 1.824 1.00 0.00 C ATOM 464 O VAL A 661 -1.454 5.887 2.870 1.00 0.00 O ATOM 465 CB VAL A 661 -0.883 2.825 1.430 1.00 0.00 C ATOM 466 CG1 VAL A 661 0.291 3.005 2.383 1.00 0.00 C ATOM 467 CG2 VAL A 661 -1.427 1.407 1.517 1.00 0.00 C ATOM 0 H VAL A 661 -2.737 3.459 -0.197 1.00 0.00 H new ATOM 0 HA VAL A 661 -2.461 3.585 2.679 1.00 0.00 H new ATOM 0 HB VAL A 661 -0.524 3.000 0.416 1.00 0.00 H new ATOM 0 HG11 VAL A 661 1.063 2.271 2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 661 0.700 4.009 2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -0.048 2.863 3.409 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -0.628 0.697 1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -1.816 1.227 2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -2.228 1.279 0.789 1.00 0.00 H new ATOM 477 N VAL A 662 -0.839 5.696 0.709 1.00 0.00 N ATOM 478 CA VAL A 662 -0.227 7.014 0.621 1.00 0.00 C ATOM 479 C VAL A 662 -1.076 8.067 1.324 1.00 0.00 C ATOM 480 O VAL A 662 -0.557 9.044 1.858 1.00 0.00 O ATOM 481 CB VAL A 662 -0.038 7.414 -0.854 1.00 0.00 C ATOM 482 CG1 VAL A 662 0.426 8.861 -0.984 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.944 6.473 -1.535 1.00 0.00 C ATOM 0 H VAL A 662 -0.794 5.159 -0.157 1.00 0.00 H new ATOM 0 HA VAL A 662 0.743 6.963 1.116 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.005 7.332 -1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 662 0.549 9.110 -2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.317 9.523 -0.539 1.00 0.00 H new ATOM 0 HG13 VAL A 662 1.378 8.986 -0.468 1.00 0.00 H new ATOM 0 HG21 VAL A 662 1.068 6.768 -2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 662 1.907 6.522 -1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 662 0.562 5.453 -1.490 1.00 0.00 H new ATOM 493 N ILE A 663 -2.383 7.865 1.305 1.00 0.00 N ATOM 494 CA ILE A 663 -3.309 8.797 1.922 1.00 0.00 C ATOM 495 C ILE A 663 -3.405 8.579 3.432 1.00 0.00 C ATOM 496 O ILE A 663 -3.570 9.529 4.196 1.00 0.00 O ATOM 497 CB ILE A 663 -4.700 8.676 1.267 1.00 0.00 C ATOM 498 CG1 ILE A 663 -5.404 10.033 1.247 1.00 0.00 C ATOM 499 CG2 ILE A 663 -5.562 7.631 1.965 1.00 0.00 C ATOM 500 CD1 ILE A 663 -6.691 10.034 0.452 1.00 0.00 C ATOM 0 H ILE A 663 -2.828 7.059 0.866 1.00 0.00 H new ATOM 0 HA ILE A 663 -2.927 9.805 1.761 1.00 0.00 H new ATOM 0 HB ILE A 663 -4.553 8.345 0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -5.619 10.337 2.271 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -4.727 10.778 0.829 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -6.534 7.575 1.475 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.071 6.659 1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -5.698 7.910 3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -7.136 11.029 0.481 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -6.480 9.761 -0.582 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -7.386 9.313 0.883 1.00 0.00 H new ATOM 512 N ALA A 664 -3.297 7.323 3.852 1.00 0.00 N ATOM 513 CA ALA A 664 -3.367 6.980 5.267 1.00 0.00 C ATOM 514 C ALA A 664 -2.027 7.205 5.962 1.00 0.00 C ATOM 515 O ALA A 664 -1.978 7.469 7.163 1.00 0.00 O ATOM 516 CB ALA A 664 -3.814 5.536 5.436 1.00 0.00 C ATOM 0 H ALA A 664 -3.160 6.525 3.231 1.00 0.00 H new ATOM 0 HA ALA A 664 -4.100 7.637 5.736 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -3.862 5.292 6.497 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -4.799 5.405 4.988 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -3.101 4.874 4.944 1.00 0.00 H new ATOM 522 N VAL A 665 -0.940 7.104 5.200 1.00 0.00 N ATOM 523 CA VAL A 665 0.393 7.301 5.742 1.00 0.00 C ATOM 524 C VAL A 665 0.737 8.784 5.761 1.00 0.00 C ATOM 525 O VAL A 665 1.407 9.272 6.671 1.00 0.00 O ATOM 526 CB VAL A 665 1.449 6.518 4.928 1.00 0.00 C ATOM 527 CG1 VAL A 665 1.218 6.682 3.431 1.00 0.00 C ATOM 528 CG2 VAL A 665 2.851 6.957 5.304 1.00 0.00 C ATOM 0 H VAL A 665 -0.962 6.886 4.204 1.00 0.00 H new ATOM 0 HA VAL A 665 0.403 6.919 6.763 1.00 0.00 H new ATOM 0 HB VAL A 665 1.344 5.461 5.172 1.00 0.00 H new ATOM 0 HG11 VAL A 665 1.975 6.121 2.882 1.00 0.00 H new ATOM 0 HG12 VAL A 665 0.228 6.305 3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 665 1.285 7.737 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 665 3.578 6.393 4.719 1.00 0.00 H new ATOM 0 HG22 VAL A 665 2.967 8.021 5.098 1.00 0.00 H new ATOM 0 HG23 VAL A 665 3.018 6.773 6.365 1.00 0.00 H new ATOM 538 N ILE A 666 0.255 9.494 4.751 1.00 0.00 N ATOM 539 CA ILE A 666 0.480 10.921 4.634 1.00 0.00 C ATOM 540 C ILE A 666 -0.478 11.670 5.544 1.00 0.00 C ATOM 541 O ILE A 666 -0.127 12.688 6.132 1.00 0.00 O ATOM 542 CB ILE A 666 0.262 11.384 3.183 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.396 10.884 2.286 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.153 12.900 3.105 1.00 0.00 C ATOM 545 CD1 ILE A 666 1.238 11.281 0.834 1.00 0.00 C ATOM 0 H ILE A 666 -0.301 9.096 3.994 1.00 0.00 H new ATOM 0 HA ILE A 666 1.509 11.132 4.926 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.677 10.958 2.829 1.00 0.00 H new ATOM 0 HG12 ILE A 666 2.343 11.274 2.660 1.00 0.00 H new ATOM 0 HG13 ILE A 666 1.450 9.797 2.353 1.00 0.00 H new ATOM 0 HG21 ILE A 666 -0.001 13.201 2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.690 13.236 3.709 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.071 13.351 3.481 1.00 0.00 H new ATOM 0 HD11 ILE A 666 2.077 10.893 0.257 1.00 0.00 H new ATOM 0 HD12 ILE A 666 0.308 10.869 0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 666 1.215 12.368 0.754 1.00 0.00 H new ATOM 557 N ALA A 667 -1.696 11.149 5.646 1.00 0.00 N ATOM 558 CA ALA A 667 -2.730 11.749 6.477 1.00 0.00 C ATOM 559 C ALA A 667 -2.162 12.238 7.806 1.00 0.00 C ATOM 560 O ALA A 667 -2.619 13.239 8.355 1.00 0.00 O ATOM 561 CB ALA A 667 -3.846 10.745 6.703 1.00 0.00 C ATOM 0 H ALA A 667 -1.992 10.304 5.158 1.00 0.00 H new ATOM 0 HA ALA A 667 -3.131 12.619 5.958 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -4.620 11.195 7.325 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.275 10.455 5.744 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -3.446 9.863 7.203 1.00 0.00 H new ATOM 567 N LEU A 668 -1.156 11.530 8.311 1.00 0.00 N ATOM 568 CA LEU A 668 -0.520 11.897 9.561 1.00 0.00 C ATOM 569 C LEU A 668 0.559 12.948 9.332 1.00 0.00 C ATOM 570 O LEU A 668 0.460 14.072 9.825 1.00 0.00 O ATOM 571 CB LEU A 668 0.095 10.662 10.214 1.00 0.00 C ATOM 572 CG LEU A 668 0.798 10.921 11.545 1.00 0.00 C ATOM 573 CD1 LEU A 668 0.100 12.039 12.307 1.00 0.00 C ATOM 574 CD2 LEU A 668 0.838 9.646 12.371 1.00 0.00 C ATOM 0 H LEU A 668 -0.767 10.698 7.868 1.00 0.00 H new ATOM 0 HA LEU A 668 -1.279 12.317 10.221 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -0.691 9.923 10.372 1.00 0.00 H new ATOM 0 HB3 LEU A 668 0.812 10.221 9.521 1.00 0.00 H new ATOM 0 HG LEU A 668 1.823 11.236 11.347 1.00 0.00 H new ATOM 0 HD11 LEU A 668 0.614 12.211 13.253 1.00 0.00 H new ATOM 0 HD12 LEU A 668 0.120 12.952 11.712 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -0.934 11.756 12.502 1.00 0.00 H new ATOM 0 HD21 LEU A 668 1.341 9.842 13.318 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -0.179 9.306 12.564 1.00 0.00 H new ATOM 0 HD23 LEU A 668 1.381 8.875 11.824 1.00 0.00 H new ATOM 586 N PHE A 669 1.586 12.579 8.572 1.00 0.00 N ATOM 587 CA PHE A 669 2.681 13.494 8.267 1.00 0.00 C ATOM 588 C PHE A 669 2.142 14.795 7.685 1.00 0.00 C ATOM 589 O PHE A 669 2.774 15.845 7.786 1.00 0.00 O ATOM 590 CB PHE A 669 3.655 12.842 7.283 1.00 0.00 C ATOM 591 CG PHE A 669 5.089 13.225 7.514 1.00 0.00 C ATOM 592 CD1 PHE A 669 5.694 14.196 6.732 1.00 0.00 C ATOM 593 CD2 PHE A 669 5.831 12.614 8.512 1.00 0.00 C ATOM 594 CE1 PHE A 669 7.014 14.550 6.941 1.00 0.00 C ATOM 595 CE2 PHE A 669 7.151 12.964 8.725 1.00 0.00 C ATOM 596 CZ PHE A 669 7.743 13.933 7.939 1.00 0.00 C ATOM 0 H PHE A 669 1.683 11.653 8.156 1.00 0.00 H new ATOM 0 HA PHE A 669 3.211 13.720 9.192 1.00 0.00 H new ATOM 0 HB2 PHE A 669 3.561 11.758 7.355 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.373 13.119 6.267 1.00 0.00 H new ATOM 0 HD1 PHE A 669 5.128 14.682 5.951 1.00 0.00 H new ATOM 0 HD2 PHE A 669 5.373 11.856 9.130 1.00 0.00 H new ATOM 0 HE1 PHE A 669 7.475 15.308 6.325 1.00 0.00 H new ATOM 0 HE2 PHE A 669 7.719 12.480 9.506 1.00 0.00 H new ATOM 0 HZ PHE A 669 8.774 14.208 8.104 1.00 0.00 H new ATOM 606 N ALA A 670 0.963 14.710 7.079 1.00 0.00 N ATOM 607 CA ALA A 670 0.321 15.866 6.479 1.00 0.00 C ATOM 608 C ALA A 670 -0.163 16.844 7.548 1.00 0.00 C ATOM 609 O ALA A 670 -0.318 18.034 7.279 1.00 0.00 O ATOM 610 CB ALA A 670 -0.835 15.419 5.595 1.00 0.00 C ATOM 0 H ALA A 670 0.432 13.844 6.992 1.00 0.00 H new ATOM 0 HA ALA A 670 1.055 16.386 5.863 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -1.311 16.292 5.149 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -0.459 14.768 4.806 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -1.564 14.876 6.196 1.00 0.00 H new ATOM 616 N ILE A 671 -0.397 16.342 8.763 1.00 0.00 N ATOM 617 CA ILE A 671 -0.856 17.189 9.855 1.00 0.00 C ATOM 618 C ILE A 671 0.314 17.857 10.552 1.00 0.00 C ATOM 619 O ILE A 671 0.255 19.033 10.906 1.00 0.00 O ATOM 620 CB ILE A 671 -1.666 16.390 10.891 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.769 15.585 10.202 1.00 0.00 C ATOM 622 CG2 ILE A 671 -2.258 17.322 11.934 1.00 0.00 C ATOM 623 CD1 ILE A 671 -3.231 14.386 11.001 1.00 0.00 C ATOM 0 H ILE A 671 -0.276 15.360 9.010 1.00 0.00 H new ATOM 0 HA ILE A 671 -1.501 17.949 9.414 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.995 15.693 11.393 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -3.622 16.238 10.016 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -2.408 15.247 9.231 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.828 16.741 12.659 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -1.455 17.853 12.445 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -2.917 18.041 11.447 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -4.014 13.863 10.452 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -2.390 13.712 11.165 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -3.623 14.718 11.962 1.00 0.00 H new ATOM 635 N ALA A 672 1.377 17.099 10.733 1.00 0.00 N ATOM 636 CA ALA A 672 2.578 17.602 11.375 1.00 0.00 C ATOM 637 C ALA A 672 3.108 18.827 10.646 1.00 0.00 C ATOM 638 O ALA A 672 3.690 19.728 11.248 1.00 0.00 O ATOM 639 CB ALA A 672 3.620 16.514 11.387 1.00 0.00 C ATOM 0 H ALA A 672 1.434 16.123 10.442 1.00 0.00 H new ATOM 0 HA ALA A 672 2.340 17.896 12.397 1.00 0.00 H new ATOM 0 HB1 ALA A 672 4.526 16.883 11.868 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.241 15.654 11.939 1.00 0.00 H new ATOM 0 HB3 ALA A 672 3.848 16.217 10.363 1.00 0.00 H new ATOM 645 N LYS A 673 2.901 18.846 9.340 1.00 0.00 N ATOM 646 CA LYS A 673 3.349 19.957 8.512 1.00 0.00 C ATOM 647 C LYS A 673 2.269 21.031 8.410 1.00 0.00 C ATOM 648 O LYS A 673 2.550 22.171 8.041 1.00 0.00 O ATOM 649 CB LYS A 673 3.746 19.473 7.111 1.00 0.00 C ATOM 650 CG LYS A 673 2.913 18.308 6.591 1.00 0.00 C ATOM 651 CD LYS A 673 2.299 18.617 5.234 1.00 0.00 C ATOM 652 CE LYS A 673 3.073 17.953 4.106 1.00 0.00 C ATOM 653 NZ LYS A 673 2.294 17.931 2.837 1.00 0.00 N ATOM 0 H LYS A 673 2.425 18.104 8.828 1.00 0.00 H new ATOM 0 HA LYS A 673 4.227 20.392 8.989 1.00 0.00 H new ATOM 0 HB2 LYS A 673 3.660 20.306 6.413 1.00 0.00 H new ATOM 0 HB3 LYS A 673 4.795 19.177 7.125 1.00 0.00 H new ATOM 0 HG2 LYS A 673 3.539 17.419 6.513 1.00 0.00 H new ATOM 0 HG3 LYS A 673 2.122 18.079 7.305 1.00 0.00 H new ATOM 0 HD2 LYS A 673 1.264 18.276 5.216 1.00 0.00 H new ATOM 0 HD3 LYS A 673 2.282 19.696 5.079 1.00 0.00 H new ATOM 0 HE2 LYS A 673 4.011 18.485 3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 673 3.329 16.933 4.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 2.856 17.470 2.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 1.410 17.402 2.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 2.071 18.905 2.550 1.00 0.00 H new ATOM 667 N PHE A 674 1.033 20.660 8.735 1.00 0.00 N ATOM 668 CA PHE A 674 -0.086 21.594 8.674 1.00 0.00 C ATOM 669 C PHE A 674 -0.301 22.285 10.015 1.00 0.00 C ATOM 670 O PHE A 674 -0.718 23.442 10.067 1.00 0.00 O ATOM 671 CB PHE A 674 -1.360 20.857 8.271 1.00 0.00 C ATOM 672 CG PHE A 674 -2.353 21.717 7.542 1.00 0.00 C ATOM 673 CD1 PHE A 674 -3.042 22.720 8.205 1.00 0.00 C ATOM 674 CD2 PHE A 674 -2.597 21.521 6.192 1.00 0.00 C ATOM 675 CE1 PHE A 674 -3.956 23.511 7.536 1.00 0.00 C ATOM 676 CE2 PHE A 674 -3.511 22.309 5.518 1.00 0.00 C ATOM 677 CZ PHE A 674 -4.191 23.305 6.190 1.00 0.00 C ATOM 0 H PHE A 674 0.782 19.720 9.043 1.00 0.00 H new ATOM 0 HA PHE A 674 0.151 22.353 7.928 1.00 0.00 H new ATOM 0 HB2 PHE A 674 -1.094 20.010 7.639 1.00 0.00 H new ATOM 0 HB3 PHE A 674 -1.832 20.451 9.166 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -2.862 22.885 9.257 1.00 0.00 H new ATOM 0 HD2 PHE A 674 -2.067 20.744 5.661 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -4.486 24.289 8.064 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -3.693 22.146 4.466 1.00 0.00 H new ATOM 0 HZ PHE A 674 -4.905 23.922 5.665 1.00 0.00 H new ATOM 687 N VAL A 675 -0.020 21.569 11.099 1.00 0.00 N ATOM 688 CA VAL A 675 -0.193 22.118 12.437 1.00 0.00 C ATOM 689 C VAL A 675 1.122 22.656 12.995 1.00 0.00 C ATOM 690 O VAL A 675 1.138 23.338 14.019 1.00 0.00 O ATOM 691 CB VAL A 675 -0.764 21.063 13.404 1.00 0.00 C ATOM 692 CG1 VAL A 675 -1.020 21.669 14.776 1.00 0.00 C ATOM 693 CG2 VAL A 675 -2.038 20.456 12.836 1.00 0.00 C ATOM 0 H VAL A 675 0.327 20.610 11.076 1.00 0.00 H new ATOM 0 HA VAL A 675 -0.901 22.942 12.350 1.00 0.00 H new ATOM 0 HB VAL A 675 -0.026 20.269 13.519 1.00 0.00 H new ATOM 0 HG11 VAL A 675 -1.423 20.906 15.442 1.00 0.00 H new ATOM 0 HG12 VAL A 675 -0.085 22.051 15.186 1.00 0.00 H new ATOM 0 HG13 VAL A 675 -1.736 22.486 14.685 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -2.428 19.713 13.531 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -2.780 21.240 12.689 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -1.819 19.979 11.880 1.00 0.00 H new ATOM 703 N PHE A 676 2.224 22.352 12.315 1.00 0.00 N ATOM 704 CA PHE A 676 3.538 22.816 12.749 1.00 0.00 C ATOM 705 C PHE A 676 4.326 23.387 11.576 1.00 0.00 C ATOM 706 O PHE A 676 5.553 23.573 11.722 1.00 0.00 O ATOM 707 CB PHE A 676 4.328 21.679 13.401 1.00 0.00 C ATOM 708 CG PHE A 676 3.513 20.825 14.333 1.00 0.00 C ATOM 709 CD1 PHE A 676 2.530 19.980 13.843 1.00 0.00 C ATOM 710 CD2 PHE A 676 3.739 20.863 15.700 1.00 0.00 C ATOM 711 CE1 PHE A 676 1.786 19.190 14.699 1.00 0.00 C ATOM 712 CE2 PHE A 676 2.997 20.076 16.561 1.00 0.00 C ATOM 713 CZ PHE A 676 2.020 19.238 16.060 1.00 0.00 C ATOM 714 OXT PHE A 676 3.711 23.643 10.519 1.00 0.00 O ATOM 0 H PHE A 676 2.234 21.789 11.465 1.00 0.00 H new ATOM 0 HA PHE A 676 3.385 23.605 13.486 1.00 0.00 H new ATOM 0 HB2 PHE A 676 4.748 21.047 12.619 1.00 0.00 H new ATOM 0 HB3 PHE A 676 5.167 22.103 13.953 1.00 0.00 H new ATOM 0 HD1 PHE A 676 2.343 19.938 12.780 1.00 0.00 H new ATOM 0 HD2 PHE A 676 4.503 21.515 16.097 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.023 18.536 14.305 1.00 0.00 H new ATOM 0 HE2 PHE A 676 3.181 20.116 17.624 1.00 0.00 H new ATOM 0 HZ PHE A 676 1.440 18.621 16.731 1.00 0.00 H new TER 724 PHE A 676