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 150:sc= -1.54 USER MOD Single : A 633 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0368) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 638 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 641 ASN : amide:sc=-0.00142 X(o=-0.0014,f=-0.16) USER MOD Single : A 643 ASN : amide:sc= -0.802 K(o=-0.8,f=-2.9!) USER MOD Single : A 646 THR OG1 : rot -49:sc= 0.244 USER MOD Single : A 650 GLN : amide:sc= -0.379 K(o=-0.38,f=-1.6) USER MOD Single : A 659 THR OG1 : rot 180:sc= -0.0384 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 5.411 -24.684 0.629 1.00 0.00 N ATOM 2 CA GLY A 630 5.543 -23.214 0.431 1.00 0.00 C ATOM 3 C GLY A 630 6.947 -22.715 0.712 1.00 0.00 C ATOM 4 O GLY A 630 7.525 -23.023 1.754 1.00 0.00 O ATOM 0 HA2 GLY A 630 5.270 -22.962 -0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 630 4.840 -22.698 1.084 1.00 0.00 H new ATOM 10 N SER A 631 7.497 -21.943 -0.220 1.00 0.00 N ATOM 11 CA SER A 631 8.842 -21.403 -0.066 1.00 0.00 C ATOM 12 C SER A 631 8.880 -20.336 1.025 1.00 0.00 C ATOM 13 O SER A 631 9.809 -20.297 1.832 1.00 0.00 O ATOM 14 CB SER A 631 9.338 -20.820 -1.392 1.00 0.00 C ATOM 15 OG SER A 631 10.375 -19.876 -1.182 1.00 0.00 O ATOM 0 H SER A 631 7.032 -21.678 -1.088 1.00 0.00 H new ATOM 0 HA SER A 631 9.502 -22.219 0.230 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.699 -21.624 -2.033 1.00 0.00 H new ATOM 0 HB3 SER A 631 8.509 -20.343 -1.915 1.00 0.00 H new ATOM 0 HG SER A 631 10.979 -19.877 -1.953 1.00 0.00 H new ATOM 21 N ASP A 632 7.867 -19.474 1.050 1.00 0.00 N ATOM 22 CA ASP A 632 7.798 -18.417 2.052 1.00 0.00 C ATOM 23 C ASP A 632 6.368 -18.221 2.561 1.00 0.00 C ATOM 24 O ASP A 632 5.880 -19.001 3.379 1.00 0.00 O ATOM 25 CB ASP A 632 8.364 -17.109 1.495 1.00 0.00 C ATOM 26 CG ASP A 632 8.368 -15.994 2.522 1.00 0.00 C ATOM 27 OD1 ASP A 632 7.709 -14.962 2.280 1.00 0.00 O ATOM 28 OD2 ASP A 632 9.030 -16.154 3.569 1.00 0.00 O ATOM 0 H ASP A 632 7.088 -19.487 0.392 1.00 0.00 H new ATOM 0 HA ASP A 632 8.409 -18.722 2.901 1.00 0.00 H new ATOM 0 HB2 ASP A 632 9.382 -17.278 1.143 1.00 0.00 H new ATOM 0 HB3 ASP A 632 7.775 -16.801 0.631 1.00 0.00 H new ATOM 33 N LYS A 633 5.704 -17.176 2.078 1.00 0.00 N ATOM 34 CA LYS A 633 4.334 -16.870 2.484 1.00 0.00 C ATOM 35 C LYS A 633 3.435 -18.098 2.377 1.00 0.00 C ATOM 36 O LYS A 633 2.644 -18.380 3.276 1.00 0.00 O ATOM 37 CB LYS A 633 3.771 -15.740 1.620 1.00 0.00 C ATOM 38 CG LYS A 633 3.826 -16.032 0.129 1.00 0.00 C ATOM 39 CD LYS A 633 3.913 -14.752 -0.686 1.00 0.00 C ATOM 40 CE LYS A 633 2.548 -14.109 -0.859 1.00 0.00 C ATOM 41 NZ LYS A 633 2.254 -13.130 0.223 1.00 0.00 N ATOM 0 H LYS A 633 6.095 -16.522 1.400 1.00 0.00 H new ATOM 0 HA LYS A 633 4.357 -16.555 3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 633 2.736 -15.554 1.908 1.00 0.00 H new ATOM 0 HB3 LYS A 633 4.328 -14.825 1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 633 4.689 -16.662 -0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 633 2.939 -16.593 -0.166 1.00 0.00 H new ATOM 0 HD2 LYS A 633 4.587 -14.051 -0.194 1.00 0.00 H new ATOM 0 HD3 LYS A 633 4.340 -14.971 -1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 633 2.503 -13.606 -1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 633 1.781 -14.883 -0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 1.369 -12.628 0.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 2.154 -13.632 1.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 3.033 -12.444 0.292 1.00 0.00 H new ATOM 55 N THR A 634 3.564 -18.826 1.273 1.00 0.00 N ATOM 56 CA THR A 634 2.758 -20.029 1.057 1.00 0.00 C ATOM 57 C THR A 634 3.273 -20.855 -0.108 1.00 0.00 C ATOM 58 O THR A 634 3.106 -22.073 -0.154 1.00 0.00 O ATOM 59 CB THR A 634 1.286 -19.665 0.842 1.00 0.00 C ATOM 60 OG1 THR A 634 1.137 -18.273 0.614 1.00 0.00 O ATOM 61 CG2 THR A 634 0.400 -20.039 2.011 1.00 0.00 C ATOM 0 H THR A 634 4.213 -18.609 0.517 1.00 0.00 H new ATOM 0 HA THR A 634 2.842 -20.639 1.957 1.00 0.00 H new ATOM 0 HB THR A 634 0.972 -20.240 -0.029 1.00 0.00 H new ATOM 0 HG1 THR A 634 0.189 -18.063 0.478 1.00 0.00 H new ATOM 0 HG21 THR A 634 -0.629 -19.754 1.793 1.00 0.00 H new ATOM 0 HG22 THR A 634 0.451 -21.115 2.177 1.00 0.00 H new ATOM 0 HG23 THR A 634 0.739 -19.518 2.906 1.00 0.00 H new ATOM 69 N LEU A 635 3.908 -20.178 -1.031 1.00 0.00 N ATOM 70 CA LEU A 635 4.480 -20.814 -2.210 1.00 0.00 C ATOM 71 C LEU A 635 5.090 -19.781 -3.147 1.00 0.00 C ATOM 72 O LEU A 635 6.266 -19.874 -3.499 1.00 0.00 O ATOM 73 CB LEU A 635 3.431 -21.659 -2.947 1.00 0.00 C ATOM 74 CG LEU A 635 3.808 -22.093 -4.372 1.00 0.00 C ATOM 75 CD1 LEU A 635 3.636 -20.940 -5.354 1.00 0.00 C ATOM 76 CD2 LEU A 635 5.236 -22.624 -4.415 1.00 0.00 C ATOM 0 H LEU A 635 4.048 -19.168 -0.994 1.00 0.00 H new ATOM 0 HA LEU A 635 5.275 -21.479 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 635 3.230 -22.552 -2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 635 2.501 -21.092 -2.993 1.00 0.00 H new ATOM 0 HG LEU A 635 3.134 -22.897 -4.669 1.00 0.00 H new ATOM 0 HD11 LEU A 635 3.909 -21.272 -6.356 1.00 0.00 H new ATOM 0 HD12 LEU A 635 2.597 -20.612 -5.351 1.00 0.00 H new ATOM 0 HD13 LEU A 635 4.279 -20.111 -5.058 1.00 0.00 H new ATOM 0 HD21 LEU A 635 5.482 -22.925 -5.433 1.00 0.00 H new ATOM 0 HD22 LEU A 635 5.924 -21.843 -4.092 1.00 0.00 H new ATOM 0 HD23 LEU A 635 5.325 -23.484 -3.751 1.00 0.00 H new ATOM 88 N PRO A 636 4.314 -18.766 -3.553 1.00 0.00 N ATOM 89 CA PRO A 636 4.823 -17.719 -4.434 1.00 0.00 C ATOM 90 C PRO A 636 6.070 -17.084 -3.841 1.00 0.00 C ATOM 91 O PRO A 636 6.913 -16.543 -4.557 1.00 0.00 O ATOM 92 CB PRO A 636 3.680 -16.704 -4.505 1.00 0.00 C ATOM 93 CG PRO A 636 2.458 -17.452 -4.093 1.00 0.00 C ATOM 94 CD PRO A 636 2.913 -18.543 -3.165 1.00 0.00 C ATOM 0 HA PRO A 636 5.108 -18.096 -5.416 1.00 0.00 H new ATOM 0 HB2 PRO A 636 3.864 -15.858 -3.843 1.00 0.00 H new ATOM 0 HB3 PRO A 636 3.573 -16.303 -5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 636 1.749 -16.791 -3.595 1.00 0.00 H new ATOM 0 HG3 PRO A 636 1.949 -17.870 -4.961 1.00 0.00 H new ATOM 0 HD2 PRO A 636 2.829 -18.242 -2.121 1.00 0.00 H new ATOM 0 HD3 PRO A 636 2.315 -19.447 -3.285 1.00 0.00 H new ATOM 102 N ASP A 637 6.172 -17.182 -2.513 1.00 0.00 N ATOM 103 CA ASP A 637 7.303 -16.652 -1.754 1.00 0.00 C ATOM 104 C ASP A 637 7.937 -15.438 -2.421 1.00 0.00 C ATOM 105 O ASP A 637 9.159 -15.294 -2.453 1.00 0.00 O ATOM 106 CB ASP A 637 8.341 -17.749 -1.539 1.00 0.00 C ATOM 107 CG ASP A 637 9.135 -18.063 -2.793 1.00 0.00 C ATOM 108 OD1 ASP A 637 10.235 -17.495 -2.957 1.00 0.00 O ATOM 109 OD2 ASP A 637 8.657 -18.878 -3.610 1.00 0.00 O ATOM 0 H ASP A 637 5.466 -17.635 -1.932 1.00 0.00 H new ATOM 0 HA ASP A 637 6.922 -16.316 -0.790 1.00 0.00 H new ATOM 0 HB2 ASP A 637 9.026 -17.444 -0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 637 7.840 -18.654 -1.196 1.00 0.00 H new ATOM 114 N GLN A 638 7.086 -14.570 -2.940 1.00 0.00 N ATOM 115 CA GLN A 638 7.525 -13.346 -3.605 1.00 0.00 C ATOM 116 C GLN A 638 8.725 -13.601 -4.516 1.00 0.00 C ATOM 117 O GLN A 638 9.831 -13.128 -4.252 1.00 0.00 O ATOM 118 CB GLN A 638 7.870 -12.281 -2.562 1.00 0.00 C ATOM 119 CG GLN A 638 8.892 -12.738 -1.533 1.00 0.00 C ATOM 120 CD GLN A 638 9.341 -11.616 -0.618 1.00 0.00 C ATOM 121 OE1 GLN A 638 9.490 -10.472 -1.047 1.00 0.00 O ATOM 122 NE2 GLN A 638 9.560 -11.940 0.651 1.00 0.00 N ATOM 0 H GLN A 638 6.073 -14.689 -2.915 1.00 0.00 H new ATOM 0 HA GLN A 638 6.705 -12.990 -4.229 1.00 0.00 H new ATOM 0 HB2 GLN A 638 8.252 -11.397 -3.072 1.00 0.00 H new ATOM 0 HB3 GLN A 638 6.958 -11.982 -2.046 1.00 0.00 H new ATOM 0 HG2 GLN A 638 8.464 -13.541 -0.933 1.00 0.00 H new ATOM 0 HG3 GLN A 638 9.760 -13.152 -2.047 1.00 0.00 H new ATOM 0 HE21 GLN A 638 9.424 -12.902 0.963 1.00 0.00 H new ATOM 0 HE22 GLN A 638 9.865 -11.227 1.314 1.00 0.00 H new ATOM 131 N GLY A 639 8.498 -14.350 -5.588 1.00 0.00 N ATOM 132 CA GLY A 639 9.568 -14.653 -6.519 1.00 0.00 C ATOM 133 C GLY A 639 9.100 -14.670 -7.960 1.00 0.00 C ATOM 134 O GLY A 639 9.608 -13.920 -8.793 1.00 0.00 O ATOM 0 H GLY A 639 7.593 -14.753 -5.829 1.00 0.00 H new ATOM 0 HA2 GLY A 639 10.362 -13.914 -6.407 1.00 0.00 H new ATOM 0 HA3 GLY A 639 9.998 -15.623 -6.269 1.00 0.00 H new ATOM 138 N ASP A 640 8.131 -15.530 -8.256 1.00 0.00 N ATOM 139 CA ASP A 640 7.597 -15.643 -9.608 1.00 0.00 C ATOM 140 C ASP A 640 6.663 -14.480 -9.926 1.00 0.00 C ATOM 141 O ASP A 640 6.793 -13.833 -10.965 1.00 0.00 O ATOM 142 CB ASP A 640 6.856 -16.970 -9.777 1.00 0.00 C ATOM 143 CG ASP A 640 7.791 -18.116 -10.113 1.00 0.00 C ATOM 144 OD1 ASP A 640 7.714 -19.163 -9.435 1.00 0.00 O ATOM 145 OD2 ASP A 640 8.599 -17.967 -11.053 1.00 0.00 O ATOM 0 H ASP A 640 7.700 -16.158 -7.578 1.00 0.00 H new ATOM 0 HA ASP A 640 8.434 -15.611 -10.305 1.00 0.00 H new ATOM 0 HB2 ASP A 640 6.317 -17.202 -8.858 1.00 0.00 H new ATOM 0 HB3 ASP A 640 6.111 -16.869 -10.566 1.00 0.00 H new ATOM 150 N ASN A 641 5.721 -14.219 -9.025 1.00 0.00 N ATOM 151 CA ASN A 641 4.766 -13.134 -9.213 1.00 0.00 C ATOM 152 C ASN A 641 4.144 -12.716 -7.884 1.00 0.00 C ATOM 153 O ASN A 641 3.115 -13.252 -7.474 1.00 0.00 O ATOM 154 CB ASN A 641 3.668 -13.557 -10.191 1.00 0.00 C ATOM 155 CG ASN A 641 3.060 -12.378 -10.925 1.00 0.00 C ATOM 156 OD1 ASN A 641 1.918 -11.996 -10.670 1.00 0.00 O ATOM 157 ND2 ASN A 641 3.823 -11.793 -11.841 1.00 0.00 N ATOM 0 H ASN A 641 5.599 -14.744 -8.159 1.00 0.00 H new ATOM 0 HA ASN A 641 5.303 -12.280 -9.626 1.00 0.00 H new ATOM 0 HB2 ASN A 641 4.082 -14.258 -10.916 1.00 0.00 H new ATOM 0 HB3 ASN A 641 2.885 -14.085 -9.647 1.00 0.00 H new ATOM 0 HD21 ASN A 641 3.468 -10.994 -12.366 1.00 0.00 H new ATOM 0 HD22 ASN A 641 4.764 -12.143 -12.020 1.00 0.00 H new ATOM 164 N ASP A 642 4.775 -11.755 -7.217 1.00 0.00 N ATOM 165 CA ASP A 642 4.282 -11.264 -5.935 1.00 0.00 C ATOM 166 C ASP A 642 3.260 -10.147 -6.134 1.00 0.00 C ATOM 167 O ASP A 642 2.400 -9.922 -5.283 1.00 0.00 O ATOM 168 CB ASP A 642 5.445 -10.761 -5.077 1.00 0.00 C ATOM 169 CG ASP A 642 5.253 -11.071 -3.605 1.00 0.00 C ATOM 170 OD1 ASP A 642 4.629 -12.107 -3.293 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.727 -10.278 -2.765 1.00 0.00 O ATOM 0 H ASP A 642 5.628 -11.301 -7.543 1.00 0.00 H new ATOM 0 HA ASP A 642 3.792 -12.091 -5.422 1.00 0.00 H new ATOM 0 HB2 ASP A 642 6.372 -11.217 -5.424 1.00 0.00 H new ATOM 0 HB3 ASP A 642 5.551 -9.684 -5.208 1.00 0.00 H new ATOM 176 N ASN A 643 3.360 -9.453 -7.264 1.00 0.00 N ATOM 177 CA ASN A 643 2.447 -8.359 -7.578 1.00 0.00 C ATOM 178 C ASN A 643 0.988 -8.811 -7.520 1.00 0.00 C ATOM 179 O ASN A 643 0.084 -7.992 -7.357 1.00 0.00 O ATOM 180 CB ASN A 643 2.760 -7.794 -8.965 1.00 0.00 C ATOM 181 CG ASN A 643 4.070 -7.033 -8.996 1.00 0.00 C ATOM 182 OD1 ASN A 643 4.419 -6.336 -8.043 1.00 0.00 O ATOM 183 ND2 ASN A 643 4.804 -7.163 -10.095 1.00 0.00 N ATOM 0 H ASN A 643 4.066 -9.630 -7.979 1.00 0.00 H new ATOM 0 HA ASN A 643 2.590 -7.582 -6.827 1.00 0.00 H new ATOM 0 HB2 ASN A 643 2.800 -8.610 -9.686 1.00 0.00 H new ATOM 0 HB3 ASN A 643 1.951 -7.133 -9.276 1.00 0.00 H new ATOM 0 HD21 ASN A 643 5.696 -6.674 -10.173 1.00 0.00 H new ATOM 0 HD22 ASN A 643 4.476 -7.751 -10.861 1.00 0.00 H new ATOM 190 N TRP A 644 0.762 -10.116 -7.658 1.00 0.00 N ATOM 191 CA TRP A 644 -0.592 -10.667 -7.624 1.00 0.00 C ATOM 192 C TRP A 644 -1.377 -10.134 -6.425 1.00 0.00 C ATOM 193 O TRP A 644 -2.603 -10.032 -6.470 1.00 0.00 O ATOM 194 CB TRP A 644 -0.541 -12.199 -7.585 1.00 0.00 C ATOM 195 CG TRP A 644 -0.187 -12.757 -6.239 1.00 0.00 C ATOM 196 CD1 TRP A 644 1.011 -12.645 -5.595 1.00 0.00 C ATOM 197 CD2 TRP A 644 -1.040 -13.514 -5.373 1.00 0.00 C ATOM 198 NE1 TRP A 644 0.955 -13.283 -4.380 1.00 0.00 N ATOM 199 CE2 TRP A 644 -0.293 -13.826 -4.221 1.00 0.00 C ATOM 200 CE3 TRP A 644 -2.362 -13.958 -5.459 1.00 0.00 C ATOM 201 CZ2 TRP A 644 -0.826 -14.560 -3.164 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -2.889 -14.687 -4.410 1.00 0.00 C ATOM 203 CH2 TRP A 644 -2.123 -14.982 -3.276 1.00 0.00 C ATOM 0 H TRP A 644 1.497 -10.810 -7.794 1.00 0.00 H new ATOM 0 HA TRP A 644 -1.107 -10.351 -8.532 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -1.511 -12.594 -7.888 1.00 0.00 H new ATOM 0 HB3 TRP A 644 0.188 -12.548 -8.316 1.00 0.00 H new ATOM 0 HD1 TRP A 644 1.877 -12.130 -5.984 1.00 0.00 H new ATOM 0 HE1 TRP A 644 1.718 -13.343 -3.706 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -2.961 -13.735 -6.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 -0.237 -14.788 -2.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -3.910 -15.035 -4.466 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -2.564 -15.554 -2.473 1.00 0.00 H new ATOM 214 N TRP A 645 -0.662 -9.798 -5.357 1.00 0.00 N ATOM 215 CA TRP A 645 -1.291 -9.278 -4.149 1.00 0.00 C ATOM 216 C TRP A 645 -0.391 -8.255 -3.455 1.00 0.00 C ATOM 217 O TRP A 645 -0.569 -7.963 -2.272 1.00 0.00 O ATOM 218 CB TRP A 645 -1.617 -10.426 -3.190 1.00 0.00 C ATOM 219 CG TRP A 645 -3.069 -10.509 -2.832 1.00 0.00 C ATOM 220 CD1 TRP A 645 -4.091 -10.916 -3.641 1.00 0.00 C ATOM 221 CD2 TRP A 645 -3.663 -10.177 -1.571 1.00 0.00 C ATOM 222 NE1 TRP A 645 -5.283 -10.858 -2.961 1.00 0.00 N ATOM 223 CE2 TRP A 645 -5.047 -10.408 -1.688 1.00 0.00 C ATOM 224 CE3 TRP A 645 -3.159 -9.709 -0.354 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -5.931 -10.185 -0.635 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -4.037 -9.489 0.690 1.00 0.00 C ATOM 227 CH2 TRP A 645 -5.409 -9.727 0.544 1.00 0.00 C ATOM 0 H TRP A 645 0.354 -9.877 -5.303 1.00 0.00 H new ATOM 0 HA TRP A 645 -2.215 -8.777 -4.437 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -1.308 -11.368 -3.644 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -1.032 -10.305 -2.278 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -3.978 -11.237 -4.666 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -6.195 -11.109 -3.341 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -2.102 -9.523 -0.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -6.990 -10.367 -0.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -3.659 -9.127 1.635 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -6.069 -9.545 1.379 1.00 0.00 H new ATOM 238 N THR A 646 0.573 -7.710 -4.195 1.00 0.00 N ATOM 239 CA THR A 646 1.492 -6.720 -3.642 1.00 0.00 C ATOM 240 C THR A 646 2.080 -5.838 -4.744 1.00 0.00 C ATOM 241 O THR A 646 3.169 -5.285 -4.595 1.00 0.00 O ATOM 242 CB THR A 646 2.613 -7.412 -2.859 1.00 0.00 C ATOM 243 OG1 THR A 646 3.282 -6.488 -2.020 1.00 0.00 O ATOM 244 CG2 THR A 646 3.657 -8.066 -3.741 1.00 0.00 C ATOM 0 H THR A 646 0.737 -7.937 -5.176 1.00 0.00 H new ATOM 0 HA THR A 646 0.930 -6.081 -2.961 1.00 0.00 H new ATOM 0 HB THR A 646 2.115 -8.190 -2.280 1.00 0.00 H new ATOM 0 HG1 THR A 646 3.527 -5.693 -2.538 1.00 0.00 H new ATOM 0 HG21 THR A 646 4.418 -8.535 -3.117 1.00 0.00 H new ATOM 0 HG22 THR A 646 3.183 -8.823 -4.366 1.00 0.00 H new ATOM 0 HG23 THR A 646 4.122 -7.311 -4.375 1.00 0.00 H new ATOM 252 N GLY A 647 1.348 -5.711 -5.847 1.00 0.00 N ATOM 253 CA GLY A 647 1.807 -4.894 -6.956 1.00 0.00 C ATOM 254 C GLY A 647 0.670 -4.133 -7.606 1.00 0.00 C ATOM 255 O GLY A 647 0.357 -3.010 -7.209 1.00 0.00 O ATOM 0 H GLY A 647 0.444 -6.160 -5.992 1.00 0.00 H new ATOM 0 HA2 GLY A 647 2.559 -4.189 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 647 2.290 -5.529 -7.699 1.00 0.00 H new ATOM 259 N TRP A 648 0.039 -4.751 -8.598 1.00 0.00 N ATOM 260 CA TRP A 648 -1.083 -4.129 -9.291 1.00 0.00 C ATOM 261 C TRP A 648 -2.307 -4.073 -8.380 1.00 0.00 C ATOM 262 O TRP A 648 -3.212 -3.264 -8.586 1.00 0.00 O ATOM 263 CB TRP A 648 -1.412 -4.900 -10.572 1.00 0.00 C ATOM 264 CG TRP A 648 -1.890 -6.297 -10.321 1.00 0.00 C ATOM 265 CD1 TRP A 648 -1.177 -7.449 -10.487 1.00 0.00 C ATOM 266 CD2 TRP A 648 -3.188 -6.690 -9.862 1.00 0.00 C ATOM 267 NE1 TRP A 648 -1.953 -8.535 -10.160 1.00 0.00 N ATOM 268 CE2 TRP A 648 -3.191 -8.095 -9.772 1.00 0.00 C ATOM 269 CE3 TRP A 648 -4.349 -5.991 -9.517 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -4.309 -8.812 -9.352 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -5.457 -6.704 -9.100 1.00 0.00 C ATOM 272 CH2 TRP A 648 -5.430 -8.102 -9.020 1.00 0.00 C ATOM 0 H TRP A 648 0.285 -5.680 -8.940 1.00 0.00 H new ATOM 0 HA TRP A 648 -0.801 -3.111 -9.559 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -2.177 -4.357 -11.128 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -0.524 -4.936 -11.203 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -0.153 -7.500 -10.826 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -1.656 -9.510 -10.200 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -4.379 -4.913 -9.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -4.291 -9.890 -9.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -6.359 -6.174 -8.831 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -6.312 -8.630 -8.689 1.00 0.00 H new ATOM 283 N ARG A 649 -2.319 -4.933 -7.364 1.00 0.00 N ATOM 284 CA ARG A 649 -3.413 -4.987 -6.406 1.00 0.00 C ATOM 285 C ARG A 649 -3.189 -3.976 -5.285 1.00 0.00 C ATOM 286 O ARG A 649 -4.089 -3.698 -4.493 1.00 0.00 O ATOM 287 CB ARG A 649 -3.529 -6.400 -5.828 1.00 0.00 C ATOM 288 CG ARG A 649 -4.706 -6.590 -4.883 1.00 0.00 C ATOM 289 CD ARG A 649 -4.320 -7.428 -3.674 1.00 0.00 C ATOM 290 NE ARG A 649 -4.953 -6.944 -2.449 1.00 0.00 N ATOM 291 CZ ARG A 649 -6.268 -6.960 -2.236 1.00 0.00 C ATOM 292 NH1 ARG A 649 -7.090 -7.443 -3.159 1.00 0.00 N ATOM 293 NH2 ARG A 649 -6.761 -6.494 -1.097 1.00 0.00 N ATOM 0 H ARG A 649 -1.574 -5.607 -7.185 1.00 0.00 H new ATOM 0 HA ARG A 649 -4.342 -4.735 -6.918 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -3.618 -7.111 -6.650 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -2.608 -6.640 -5.297 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -5.069 -5.617 -4.552 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -5.527 -7.072 -5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -4.607 -8.465 -3.845 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -3.237 -7.413 -3.553 1.00 0.00 H new ATOM 0 HE ARG A 649 -4.352 -6.572 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -6.716 -7.804 -4.036 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -8.096 -7.453 -2.991 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -6.133 -6.123 -0.384 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -7.768 -6.506 -0.934 1.00 0.00 H new ATOM 307 N GLN A 650 -1.976 -3.427 -5.225 1.00 0.00 N ATOM 308 CA GLN A 650 -1.630 -2.452 -4.204 1.00 0.00 C ATOM 309 C GLN A 650 -2.430 -1.162 -4.374 1.00 0.00 C ATOM 310 O GLN A 650 -2.429 -0.302 -3.493 1.00 0.00 O ATOM 311 CB GLN A 650 -0.131 -2.146 -4.251 1.00 0.00 C ATOM 312 CG GLN A 650 0.578 -2.384 -2.929 1.00 0.00 C ATOM 313 CD GLN A 650 0.443 -1.212 -1.976 1.00 0.00 C ATOM 314 OE1 GLN A 650 -0.442 -1.191 -1.120 1.00 0.00 O ATOM 315 NE2 GLN A 650 1.324 -0.228 -2.119 1.00 0.00 N ATOM 0 H GLN A 650 -1.220 -3.644 -5.874 1.00 0.00 H new ATOM 0 HA GLN A 650 -1.880 -2.881 -3.234 1.00 0.00 H new ATOM 0 HB2 GLN A 650 0.334 -2.763 -5.020 1.00 0.00 H new ATOM 0 HB3 GLN A 650 0.010 -1.107 -4.548 1.00 0.00 H new ATOM 0 HG2 GLN A 650 0.171 -3.279 -2.458 1.00 0.00 H new ATOM 0 HG3 GLN A 650 1.635 -2.575 -3.117 1.00 0.00 H new ATOM 0 HE21 GLN A 650 2.041 -0.287 -2.842 1.00 0.00 H new ATOM 0 HE22 GLN A 650 1.283 0.586 -1.506 1.00 0.00 H new ATOM 324 N TRP A 651 -3.101 -1.027 -5.514 1.00 0.00 N ATOM 325 CA TRP A 651 -3.894 0.160 -5.798 1.00 0.00 C ATOM 326 C TRP A 651 -4.850 -0.095 -6.959 1.00 0.00 C ATOM 327 O TRP A 651 -4.927 0.697 -7.899 1.00 0.00 O ATOM 328 CB TRP A 651 -2.975 1.341 -6.120 1.00 0.00 C ATOM 329 CG TRP A 651 -1.918 1.020 -7.133 1.00 0.00 C ATOM 330 CD1 TRP A 651 -0.984 0.027 -7.058 1.00 0.00 C ATOM 331 CD2 TRP A 651 -1.682 1.699 -8.372 1.00 0.00 C ATOM 332 NE1 TRP A 651 -0.184 0.045 -8.174 1.00 0.00 N ATOM 333 CE2 TRP A 651 -0.592 1.062 -8.996 1.00 0.00 C ATOM 334 CE3 TRP A 651 -2.288 2.782 -9.015 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -0.097 1.474 -10.231 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -1.795 3.190 -10.241 1.00 0.00 C ATOM 337 CH2 TRP A 651 -0.709 2.537 -10.837 1.00 0.00 C ATOM 0 H TRP A 651 -3.110 -1.727 -6.256 1.00 0.00 H new ATOM 0 HA TRP A 651 -4.484 0.400 -4.914 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -3.579 2.171 -6.488 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -2.495 1.678 -5.201 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -0.888 -0.671 -6.240 1.00 0.00 H new ATOM 0 HE1 TRP A 651 0.588 -0.595 -8.360 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -3.126 3.291 -8.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 0.740 0.972 -10.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -2.255 4.026 -10.747 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -0.347 2.880 -11.795 1.00 0.00 H new ATOM 348 N ILE A 652 -5.570 -1.212 -6.893 1.00 0.00 N ATOM 349 CA ILE A 652 -6.512 -1.570 -7.950 1.00 0.00 C ATOM 350 C ILE A 652 -7.960 -1.168 -7.628 1.00 0.00 C ATOM 351 O ILE A 652 -8.726 -0.856 -8.540 1.00 0.00 O ATOM 352 CB ILE A 652 -6.456 -3.080 -8.278 1.00 0.00 C ATOM 353 CG1 ILE A 652 -7.232 -3.371 -9.564 1.00 0.00 C ATOM 354 CG2 ILE A 652 -7.000 -3.913 -7.128 1.00 0.00 C ATOM 355 CD1 ILE A 652 -6.365 -3.380 -10.804 1.00 0.00 C ATOM 0 H ILE A 652 -5.520 -1.881 -6.124 1.00 0.00 H new ATOM 0 HA ILE A 652 -6.196 -1.001 -8.824 1.00 0.00 H new ATOM 0 HB ILE A 652 -5.412 -3.356 -8.426 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -7.727 -4.338 -9.469 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -8.015 -2.622 -9.683 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -6.948 -4.970 -7.388 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -6.406 -3.730 -6.233 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -8.037 -3.637 -6.938 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -6.981 -3.593 -11.677 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -5.890 -2.406 -10.923 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -5.598 -4.148 -10.706 1.00 0.00 H new ATOM 367 N PRO A 653 -8.373 -1.167 -6.342 1.00 0.00 N ATOM 368 CA PRO A 653 -9.737 -0.801 -5.961 1.00 0.00 C ATOM 369 C PRO A 653 -9.904 0.696 -5.727 1.00 0.00 C ATOM 370 O PRO A 653 -11.019 1.179 -5.528 1.00 0.00 O ATOM 371 CB PRO A 653 -9.921 -1.554 -4.653 1.00 0.00 C ATOM 372 CG PRO A 653 -8.571 -1.531 -4.025 1.00 0.00 C ATOM 373 CD PRO A 653 -7.568 -1.519 -5.155 1.00 0.00 C ATOM 0 HA PRO A 653 -10.461 -1.045 -6.738 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -10.664 -1.072 -4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -10.263 -2.575 -4.826 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -8.453 -0.651 -3.393 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -8.426 -2.403 -3.387 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -6.777 -0.790 -4.979 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -7.087 -2.490 -5.272 1.00 0.00 H new ATOM 381 N ALA A 654 -8.791 1.424 -5.734 1.00 0.00 N ATOM 382 CA ALA A 654 -8.814 2.864 -5.505 1.00 0.00 C ATOM 383 C ALA A 654 -9.004 3.166 -4.023 1.00 0.00 C ATOM 384 O ALA A 654 -10.130 3.257 -3.534 1.00 0.00 O ATOM 385 CB ALA A 654 -9.908 3.529 -6.330 1.00 0.00 C ATOM 0 H ALA A 654 -7.861 1.039 -5.896 1.00 0.00 H new ATOM 0 HA ALA A 654 -7.855 3.273 -5.822 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -9.904 4.603 -6.141 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -9.727 3.346 -7.389 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -10.877 3.115 -6.051 1.00 0.00 H new ATOM 391 N GLY A 655 -7.891 3.314 -3.315 1.00 0.00 N ATOM 392 CA GLY A 655 -7.942 3.597 -1.892 1.00 0.00 C ATOM 393 C GLY A 655 -7.607 2.382 -1.047 1.00 0.00 C ATOM 394 O GLY A 655 -8.253 2.126 -0.030 1.00 0.00 O ATOM 0 H GLY A 655 -6.950 3.243 -3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -7.244 4.401 -1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -8.938 3.954 -1.631 1.00 0.00 H new ATOM 398 N ILE A 656 -6.591 1.636 -1.470 1.00 0.00 N ATOM 399 CA ILE A 656 -6.157 0.440 -0.751 1.00 0.00 C ATOM 400 C ILE A 656 -4.749 0.611 -0.179 1.00 0.00 C ATOM 401 O ILE A 656 -4.465 0.184 0.939 1.00 0.00 O ATOM 402 CB ILE A 656 -6.170 -0.783 -1.681 1.00 0.00 C ATOM 403 CG1 ILE A 656 -5.891 -2.066 -0.900 1.00 0.00 C ATOM 404 CG2 ILE A 656 -5.147 -0.600 -2.784 1.00 0.00 C ATOM 405 CD1 ILE A 656 -6.977 -2.421 0.092 1.00 0.00 C ATOM 0 H ILE A 656 -6.050 1.839 -2.311 1.00 0.00 H new ATOM 0 HA ILE A 656 -6.856 0.287 0.071 1.00 0.00 H new ATOM 0 HB ILE A 656 -7.161 -0.871 -2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -5.770 -2.890 -1.603 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -4.946 -1.959 -0.368 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -5.160 -1.470 -3.441 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -5.389 0.293 -3.360 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -4.155 -0.491 -2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -6.710 -3.343 0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -7.084 -1.615 0.818 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -7.920 -2.561 -0.436 1.00 0.00 H new ATOM 417 N GLY A 657 -3.874 1.242 -0.960 1.00 0.00 N ATOM 418 CA GLY A 657 -2.508 1.465 -0.527 1.00 0.00 C ATOM 419 C GLY A 657 -2.003 2.822 -0.964 1.00 0.00 C ATOM 420 O GLY A 657 -1.641 3.657 -0.135 1.00 0.00 O ATOM 0 H GLY A 657 -4.091 1.603 -1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -2.452 1.387 0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -1.864 0.687 -0.936 1.00 0.00 H new ATOM 424 N VAL A 658 -2.002 3.049 -2.273 1.00 0.00 N ATOM 425 CA VAL A 658 -1.566 4.323 -2.824 1.00 0.00 C ATOM 426 C VAL A 658 -2.488 5.433 -2.336 1.00 0.00 C ATOM 427 O VAL A 658 -2.053 6.546 -2.043 1.00 0.00 O ATOM 428 CB VAL A 658 -1.552 4.286 -4.367 1.00 0.00 C ATOM 429 CG1 VAL A 658 -2.952 4.481 -4.938 1.00 0.00 C ATOM 430 CG2 VAL A 658 -0.591 5.328 -4.919 1.00 0.00 C ATOM 0 H VAL A 658 -2.298 2.366 -2.971 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.549 4.517 -2.483 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.204 3.300 -4.676 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.908 4.450 -6.027 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.606 3.686 -4.578 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.344 5.446 -4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.595 5.286 -6.008 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.903 6.320 -4.593 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.415 5.125 -4.552 1.00 0.00 H new ATOM 440 N THR A 659 -3.767 5.095 -2.237 1.00 0.00 N ATOM 441 CA THR A 659 -4.783 6.023 -1.762 1.00 0.00 C ATOM 442 C THR A 659 -5.424 5.486 -0.482 1.00 0.00 C ATOM 443 O THR A 659 -6.065 6.226 0.262 1.00 0.00 O ATOM 444 CB THR A 659 -5.852 6.239 -2.837 1.00 0.00 C ATOM 445 OG1 THR A 659 -5.298 6.881 -3.971 1.00 0.00 O ATOM 446 CG2 THR A 659 -7.022 7.077 -2.362 1.00 0.00 C ATOM 0 H THR A 659 -4.128 4.173 -2.483 1.00 0.00 H new ATOM 0 HA THR A 659 -4.309 6.981 -1.546 1.00 0.00 H new ATOM 0 HB THR A 659 -6.217 5.242 -3.084 1.00 0.00 H new ATOM 0 HG1 THR A 659 -5.995 7.009 -4.648 1.00 0.00 H new ATOM 0 HG21 THR A 659 -7.741 7.190 -3.173 1.00 0.00 H new ATOM 0 HG22 THR A 659 -7.503 6.585 -1.517 1.00 0.00 H new ATOM 0 HG23 THR A 659 -6.665 8.060 -2.054 1.00 0.00 H new ATOM 454 N GLY A 660 -5.252 4.188 -0.237 1.00 0.00 N ATOM 455 CA GLY A 660 -5.817 3.573 0.945 1.00 0.00 C ATOM 456 C GLY A 660 -4.961 3.781 2.182 1.00 0.00 C ATOM 457 O GLY A 660 -5.430 4.315 3.187 1.00 0.00 O ATOM 0 H GLY A 660 -4.729 3.553 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -6.811 3.984 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -5.940 2.504 0.769 1.00 0.00 H new ATOM 461 N VAL A 661 -3.703 3.357 2.104 1.00 0.00 N ATOM 462 CA VAL A 661 -2.770 3.494 3.219 1.00 0.00 C ATOM 463 C VAL A 661 -2.159 4.888 3.255 1.00 0.00 C ATOM 464 O VAL A 661 -2.313 5.624 4.228 1.00 0.00 O ATOM 465 CB VAL A 661 -1.640 2.450 3.139 1.00 0.00 C ATOM 466 CG1 VAL A 661 -0.745 2.532 4.367 1.00 0.00 C ATOM 467 CG2 VAL A 661 -2.216 1.051 2.986 1.00 0.00 C ATOM 0 H VAL A 661 -3.304 2.914 1.276 1.00 0.00 H new ATOM 0 HA VAL A 661 -3.342 3.328 4.132 1.00 0.00 H new ATOM 0 HB VAL A 661 -1.033 2.668 2.261 1.00 0.00 H new ATOM 0 HG11 VAL A 661 0.047 1.786 4.291 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -0.302 3.526 4.429 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -1.337 2.342 5.262 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -1.403 0.327 2.931 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -2.849 0.822 3.844 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -2.810 1.000 2.073 1.00 0.00 H new ATOM 477 N VAL A 662 -1.457 5.231 2.181 1.00 0.00 N ATOM 478 CA VAL A 662 -0.800 6.527 2.054 1.00 0.00 C ATOM 479 C VAL A 662 -1.698 7.663 2.532 1.00 0.00 C ATOM 480 O VAL A 662 -1.221 8.673 3.047 1.00 0.00 O ATOM 481 CB VAL A 662 -0.386 6.774 0.589 1.00 0.00 C ATOM 482 CG1 VAL A 662 -0.061 8.243 0.341 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.798 5.893 0.220 1.00 0.00 C ATOM 0 H VAL A 662 -1.327 4.620 1.375 1.00 0.00 H new ATOM 0 HA VAL A 662 0.088 6.508 2.686 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.231 6.512 -0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 662 0.227 8.381 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.939 8.852 0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 662 0.762 8.548 0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 662 1.080 6.078 -0.817 1.00 0.00 H new ATOM 0 HG22 VAL A 662 1.641 6.124 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 662 0.523 4.845 0.340 1.00 0.00 H new ATOM 493 N ILE A 663 -2.995 7.492 2.355 1.00 0.00 N ATOM 494 CA ILE A 663 -3.957 8.500 2.761 1.00 0.00 C ATOM 495 C ILE A 663 -4.097 8.540 4.280 1.00 0.00 C ATOM 496 O ILE A 663 -4.293 9.602 4.870 1.00 0.00 O ATOM 497 CB ILE A 663 -5.319 8.239 2.095 1.00 0.00 C ATOM 498 CG1 ILE A 663 -6.065 9.554 1.867 1.00 0.00 C ATOM 499 CG2 ILE A 663 -6.165 7.271 2.914 1.00 0.00 C ATOM 500 CD1 ILE A 663 -7.188 9.446 0.859 1.00 0.00 C ATOM 0 H ILE A 663 -3.408 6.661 1.931 1.00 0.00 H new ATOM 0 HA ILE A 663 -3.592 9.473 2.433 1.00 0.00 H new ATOM 0 HB ILE A 663 -5.133 7.774 1.127 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -6.473 9.900 2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -5.356 10.310 1.529 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -7.120 7.110 2.414 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.640 6.320 3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -6.341 7.690 3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -7.672 10.416 0.748 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -6.784 9.130 -0.103 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -7.918 8.714 1.204 1.00 0.00 H new ATOM 512 N ALA A 664 -3.975 7.375 4.903 1.00 0.00 N ATOM 513 CA ALA A 664 -4.067 7.266 6.351 1.00 0.00 C ATOM 514 C ALA A 664 -2.736 7.637 7.000 1.00 0.00 C ATOM 515 O ALA A 664 -2.693 8.061 8.155 1.00 0.00 O ATOM 516 CB ALA A 664 -4.479 5.856 6.747 1.00 0.00 C ATOM 0 H ALA A 664 -3.811 6.489 4.425 1.00 0.00 H new ATOM 0 HA ALA A 664 -4.827 7.962 6.705 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -4.544 5.787 7.833 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -5.450 5.624 6.310 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -3.738 5.145 6.382 1.00 0.00 H new ATOM 522 N VAL A 665 -1.653 7.484 6.242 1.00 0.00 N ATOM 523 CA VAL A 665 -0.323 7.808 6.723 1.00 0.00 C ATOM 524 C VAL A 665 -0.053 9.292 6.545 1.00 0.00 C ATOM 525 O VAL A 665 0.441 9.966 7.448 1.00 0.00 O ATOM 526 CB VAL A 665 0.756 7.011 5.965 1.00 0.00 C ATOM 527 CG1 VAL A 665 1.964 6.801 6.850 1.00 0.00 C ATOM 528 CG2 VAL A 665 0.211 5.675 5.471 1.00 0.00 C ATOM 0 H VAL A 665 -1.677 7.134 5.284 1.00 0.00 H new ATOM 0 HA VAL A 665 -0.280 7.542 7.779 1.00 0.00 H new ATOM 0 HB VAL A 665 1.056 7.589 5.091 1.00 0.00 H new ATOM 0 HG11 VAL A 665 2.721 6.237 6.305 1.00 0.00 H new ATOM 0 HG12 VAL A 665 2.373 7.768 7.143 1.00 0.00 H new ATOM 0 HG13 VAL A 665 1.670 6.247 7.741 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.996 5.136 4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -0.125 5.082 6.322 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.628 5.851 4.798 1.00 0.00 H new ATOM 538 N ILE A 666 -0.398 9.787 5.366 1.00 0.00 N ATOM 539 CA ILE A 666 -0.220 11.186 5.033 1.00 0.00 C ATOM 540 C ILE A 666 -1.113 12.054 5.904 1.00 0.00 C ATOM 541 O ILE A 666 -0.743 13.164 6.276 1.00 0.00 O ATOM 542 CB ILE A 666 -0.566 11.428 3.555 1.00 0.00 C ATOM 543 CG1 ILE A 666 0.482 10.776 2.648 1.00 0.00 C ATOM 544 CG2 ILE A 666 -0.683 12.917 3.259 1.00 0.00 C ATOM 545 CD1 ILE A 666 1.820 11.485 2.656 1.00 0.00 C ATOM 0 H ILE A 666 -0.808 9.229 4.617 1.00 0.00 H new ATOM 0 HA ILE A 666 0.823 11.450 5.210 1.00 0.00 H new ATOM 0 HB ILE A 666 -1.534 10.969 3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 666 0.627 9.742 2.960 1.00 0.00 H new ATOM 0 HG13 ILE A 666 0.101 10.750 1.627 1.00 0.00 H new ATOM 0 HG21 ILE A 666 -0.928 13.061 2.207 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -1.469 13.350 3.877 1.00 0.00 H new ATOM 0 HG23 ILE A 666 0.265 13.408 3.481 1.00 0.00 H new ATOM 0 HD11 ILE A 666 2.511 10.966 1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 666 1.690 12.512 2.315 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.224 11.488 3.668 1.00 0.00 H new ATOM 557 N ALA A 667 -2.294 11.537 6.222 1.00 0.00 N ATOM 558 CA ALA A 667 -3.253 12.256 7.050 1.00 0.00 C ATOM 559 C ALA A 667 -2.557 12.953 8.214 1.00 0.00 C ATOM 560 O ALA A 667 -2.954 14.042 8.626 1.00 0.00 O ATOM 561 CB ALA A 667 -4.316 11.297 7.553 1.00 0.00 C ATOM 0 H ALA A 667 -2.611 10.617 5.917 1.00 0.00 H new ATOM 0 HA ALA A 667 -3.730 13.026 6.444 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -5.031 11.839 8.172 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.835 10.851 6.704 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -3.846 10.511 8.145 1.00 0.00 H new ATOM 567 N LEU A 668 -1.509 12.319 8.731 1.00 0.00 N ATOM 568 CA LEU A 668 -0.747 12.874 9.833 1.00 0.00 C ATOM 569 C LEU A 668 0.314 13.845 9.328 1.00 0.00 C ATOM 570 O LEU A 668 0.278 15.037 9.634 1.00 0.00 O ATOM 571 CB LEU A 668 -0.079 11.750 10.618 1.00 0.00 C ATOM 572 CG LEU A 668 0.712 12.200 11.846 1.00 0.00 C ATOM 573 CD1 LEU A 668 0.089 13.449 12.455 1.00 0.00 C ATOM 574 CD2 LEU A 668 0.776 11.076 12.867 1.00 0.00 C ATOM 0 H LEU A 668 -1.171 11.416 8.399 1.00 0.00 H new ATOM 0 HA LEU A 668 -1.433 13.418 10.483 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -0.846 11.045 10.937 1.00 0.00 H new ATOM 0 HB3 LEU A 668 0.592 11.210 9.950 1.00 0.00 H new ATOM 0 HG LEU A 668 1.728 12.446 11.538 1.00 0.00 H new ATOM 0 HD11 LEU A 668 0.666 13.755 13.328 1.00 0.00 H new ATOM 0 HD12 LEU A 668 0.092 14.253 11.719 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -0.937 13.235 12.755 1.00 0.00 H new ATOM 0 HD21 LEU A 668 1.342 11.407 13.738 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -0.234 10.804 13.173 1.00 0.00 H new ATOM 0 HD23 LEU A 668 1.267 10.209 12.424 1.00 0.00 H new ATOM 586 N PHE A 669 1.257 13.324 8.546 1.00 0.00 N ATOM 587 CA PHE A 669 2.331 14.140 7.989 1.00 0.00 C ATOM 588 C PHE A 669 1.765 15.355 7.264 1.00 0.00 C ATOM 589 O PHE A 669 2.433 16.380 7.131 1.00 0.00 O ATOM 590 CB PHE A 669 3.183 13.305 7.031 1.00 0.00 C ATOM 591 CG PHE A 669 4.544 13.886 6.773 1.00 0.00 C ATOM 592 CD1 PHE A 669 4.878 14.372 5.519 1.00 0.00 C ATOM 593 CD2 PHE A 669 5.489 13.946 7.784 1.00 0.00 C ATOM 594 CE1 PHE A 669 6.129 14.907 5.279 1.00 0.00 C ATOM 595 CE2 PHE A 669 6.741 14.480 7.550 1.00 0.00 C ATOM 596 CZ PHE A 669 7.062 14.961 6.296 1.00 0.00 C ATOM 0 H PHE A 669 1.298 12.339 8.284 1.00 0.00 H new ATOM 0 HA PHE A 669 2.958 14.490 8.809 1.00 0.00 H new ATOM 0 HB2 PHE A 669 3.297 12.301 7.441 1.00 0.00 H new ATOM 0 HB3 PHE A 669 2.655 13.204 6.083 1.00 0.00 H new ATOM 0 HD1 PHE A 669 4.152 14.332 4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 669 5.244 13.571 8.767 1.00 0.00 H new ATOM 0 HE1 PHE A 669 6.377 15.283 4.297 1.00 0.00 H new ATOM 0 HE2 PHE A 669 7.468 14.521 8.347 1.00 0.00 H new ATOM 0 HZ PHE A 669 8.041 15.379 6.111 1.00 0.00 H new ATOM 606 N ALA A 670 0.527 15.230 6.803 1.00 0.00 N ATOM 607 CA ALA A 670 -0.142 16.308 6.096 1.00 0.00 C ATOM 608 C ALA A 670 -0.506 17.446 7.046 1.00 0.00 C ATOM 609 O ALA A 670 -0.640 18.593 6.623 1.00 0.00 O ATOM 610 CB ALA A 670 -1.384 15.778 5.392 1.00 0.00 C ATOM 0 H ALA A 670 -0.035 14.385 6.909 1.00 0.00 H new ATOM 0 HA ALA A 670 0.544 16.706 5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -1.879 16.593 4.865 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -1.096 15.006 4.678 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -2.067 15.355 6.129 1.00 0.00 H new ATOM 616 N ILE A 671 -0.664 17.129 8.331 1.00 0.00 N ATOM 617 CA ILE A 671 -1.009 18.139 9.323 1.00 0.00 C ATOM 618 C ILE A 671 0.225 18.879 9.796 1.00 0.00 C ATOM 619 O ILE A 671 0.185 20.079 10.058 1.00 0.00 O ATOM 620 CB ILE A 671 -1.714 17.522 10.541 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.842 16.589 10.098 1.00 0.00 C ATOM 622 CG2 ILE A 671 -2.251 18.617 11.447 1.00 0.00 C ATOM 623 CD1 ILE A 671 -3.113 15.465 11.074 1.00 0.00 C ATOM 0 H ILE A 671 -0.559 16.186 8.705 1.00 0.00 H new ATOM 0 HA ILE A 671 -1.691 18.836 8.835 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.987 16.933 11.100 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -3.754 17.172 9.965 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -2.591 16.163 9.126 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.748 18.167 12.306 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -1.427 19.242 11.791 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -2.964 19.229 10.895 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -3.924 14.843 10.696 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -2.215 14.859 11.189 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -3.396 15.883 12.040 1.00 0.00 H new ATOM 635 N ALA A 672 1.322 18.154 9.897 1.00 0.00 N ATOM 636 CA ALA A 672 2.580 18.730 10.328 1.00 0.00 C ATOM 637 C ALA A 672 3.034 19.804 9.354 1.00 0.00 C ATOM 638 O ALA A 672 3.616 20.814 9.741 1.00 0.00 O ATOM 639 CB ALA A 672 3.615 17.638 10.424 1.00 0.00 C ATOM 0 H ALA A 672 1.367 17.157 9.685 1.00 0.00 H new ATOM 0 HA ALA A 672 2.449 19.194 11.306 1.00 0.00 H new ATOM 0 HB1 ALA A 672 4.565 18.064 10.748 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.288 16.889 11.146 1.00 0.00 H new ATOM 0 HB3 ALA A 672 3.742 17.170 9.448 1.00 0.00 H new ATOM 645 N LYS A 673 2.754 19.570 8.084 1.00 0.00 N ATOM 646 CA LYS A 673 3.116 20.511 7.035 1.00 0.00 C ATOM 647 C LYS A 673 1.993 21.518 6.801 1.00 0.00 C ATOM 648 O LYS A 673 2.209 22.573 6.204 1.00 0.00 O ATOM 649 CB LYS A 673 3.445 19.775 5.730 1.00 0.00 C ATOM 650 CG LYS A 673 2.563 18.563 5.464 1.00 0.00 C ATOM 651 CD LYS A 673 1.897 18.640 4.099 1.00 0.00 C ATOM 652 CE LYS A 673 2.571 17.719 3.096 1.00 0.00 C ATOM 653 NZ LYS A 673 1.684 17.410 1.940 1.00 0.00 N ATOM 0 H LYS A 673 2.275 18.733 7.752 1.00 0.00 H new ATOM 0 HA LYS A 673 4.005 21.050 7.362 1.00 0.00 H new ATOM 0 HB2 LYS A 673 3.348 20.472 4.897 1.00 0.00 H new ATOM 0 HB3 LYS A 673 4.486 19.455 5.758 1.00 0.00 H new ATOM 0 HG2 LYS A 673 3.164 17.656 5.525 1.00 0.00 H new ATOM 0 HG3 LYS A 673 1.799 18.492 6.238 1.00 0.00 H new ATOM 0 HD2 LYS A 673 0.845 18.371 4.191 1.00 0.00 H new ATOM 0 HD3 LYS A 673 1.933 19.666 3.733 1.00 0.00 H new ATOM 0 HE2 LYS A 673 3.488 18.185 2.735 1.00 0.00 H new ATOM 0 HE3 LYS A 673 2.858 16.791 3.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 2.182 16.779 1.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 0.820 16.942 2.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 1.430 18.292 1.451 1.00 0.00 H new ATOM 667 N PHE A 674 0.792 21.183 7.269 1.00 0.00 N ATOM 668 CA PHE A 674 -0.362 22.058 7.103 1.00 0.00 C ATOM 669 C PHE A 674 -0.509 23.007 8.285 1.00 0.00 C ATOM 670 O PHE A 674 -0.944 24.148 8.127 1.00 0.00 O ATOM 671 CB PHE A 674 -1.632 21.226 6.955 1.00 0.00 C ATOM 672 CG PHE A 674 -2.859 22.043 6.670 1.00 0.00 C ATOM 673 CD1 PHE A 674 -3.440 22.815 7.663 1.00 0.00 C ATOM 674 CD2 PHE A 674 -3.432 22.036 5.408 1.00 0.00 C ATOM 675 CE1 PHE A 674 -4.571 23.567 7.402 1.00 0.00 C ATOM 676 CE2 PHE A 674 -4.563 22.786 5.142 1.00 0.00 C ATOM 677 CZ PHE A 674 -5.133 23.552 6.141 1.00 0.00 C ATOM 0 H PHE A 674 0.595 20.314 7.765 1.00 0.00 H new ATOM 0 HA PHE A 674 -0.206 22.652 6.202 1.00 0.00 H new ATOM 0 HB2 PHE A 674 -1.491 20.505 6.150 1.00 0.00 H new ATOM 0 HB3 PHE A 674 -1.791 20.655 7.870 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -3.005 22.830 8.651 1.00 0.00 H new ATOM 0 HD2 PHE A 674 -2.991 21.439 4.624 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -5.014 24.166 8.184 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -5.000 22.773 4.155 1.00 0.00 H new ATOM 0 HZ PHE A 674 -6.017 24.138 5.936 1.00 0.00 H new ATOM 687 N VAL A 675 -0.149 22.530 9.471 1.00 0.00 N ATOM 688 CA VAL A 675 -0.249 23.342 10.677 1.00 0.00 C ATOM 689 C VAL A 675 1.082 24.015 11.005 1.00 0.00 C ATOM 690 O VAL A 675 1.148 24.887 11.871 1.00 0.00 O ATOM 691 CB VAL A 675 -0.706 22.499 11.884 1.00 0.00 C ATOM 692 CG1 VAL A 675 -0.880 23.374 13.117 1.00 0.00 C ATOM 693 CG2 VAL A 675 -1.997 21.763 11.560 1.00 0.00 C ATOM 0 H VAL A 675 0.213 21.589 9.623 1.00 0.00 H new ATOM 0 HA VAL A 675 -0.996 24.111 10.480 1.00 0.00 H new ATOM 0 HB VAL A 675 0.066 21.760 12.099 1.00 0.00 H new ATOM 0 HG11 VAL A 675 -1.203 22.759 13.957 1.00 0.00 H new ATOM 0 HG12 VAL A 675 0.069 23.852 13.361 1.00 0.00 H new ATOM 0 HG13 VAL A 675 -1.631 24.139 12.918 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -2.306 21.173 12.423 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -2.776 22.485 11.317 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -1.835 21.103 10.708 1.00 0.00 H new ATOM 703 N PHE A 676 2.139 23.612 10.305 1.00 0.00 N ATOM 704 CA PHE A 676 3.461 24.189 10.526 1.00 0.00 C ATOM 705 C PHE A 676 4.132 24.528 9.199 1.00 0.00 C ATOM 706 O PHE A 676 4.539 25.695 9.024 1.00 0.00 O ATOM 707 CB PHE A 676 4.346 23.229 11.326 1.00 0.00 C ATOM 708 CG PHE A 676 3.648 22.579 12.488 1.00 0.00 C ATOM 709 CD1 PHE A 676 2.645 21.646 12.280 1.00 0.00 C ATOM 710 CD2 PHE A 676 4.001 22.898 13.789 1.00 0.00 C ATOM 711 CE1 PHE A 676 2.008 21.043 13.348 1.00 0.00 C ATOM 712 CE2 PHE A 676 3.367 22.300 14.861 1.00 0.00 C ATOM 713 CZ PHE A 676 2.369 21.371 14.640 1.00 0.00 C ATOM 714 OXT PHE A 676 4.247 23.622 8.347 1.00 0.00 O ATOM 0 H PHE A 676 2.106 22.892 9.583 1.00 0.00 H new ATOM 0 HA PHE A 676 3.332 25.107 11.099 1.00 0.00 H new ATOM 0 HB2 PHE A 676 4.718 22.452 10.658 1.00 0.00 H new ATOM 0 HB3 PHE A 676 5.214 23.774 11.696 1.00 0.00 H new ATOM 0 HD1 PHE A 676 2.358 21.387 11.272 1.00 0.00 H new ATOM 0 HD2 PHE A 676 4.781 23.623 13.967 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.229 20.316 13.172 1.00 0.00 H new ATOM 0 HE2 PHE A 676 3.651 22.559 15.870 1.00 0.00 H new ATOM 0 HZ PHE A 676 1.872 20.902 15.476 1.00 0.00 H new