USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -161:sc= 0.00766 (180deg=-0.000868) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 146:sc= 0.613 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.048 9.656 -9.829 1.00 0.00 N ATOM 2 CA HIS A 1 -7.822 10.650 -9.023 1.00 0.00 C ATOM 3 C HIS A 1 -9.135 10.025 -8.528 1.00 0.00 C ATOM 4 O HIS A 1 -9.307 8.821 -8.564 1.00 0.00 O ATOM 5 CB HIS A 1 -8.100 11.813 -9.984 1.00 0.00 C ATOM 6 CG HIS A 1 -7.659 13.106 -9.351 1.00 0.00 C ATOM 7 ND1 HIS A 1 -6.410 13.658 -9.590 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.288 13.965 -8.485 1.00 0.00 C ATOM 9 CE1 HIS A 1 -6.328 14.798 -8.881 1.00 0.00 C ATOM 10 NE2 HIS A 1 -7.446 15.032 -8.189 1.00 0.00 N ATOM 0 H1 HIS A 1 -6.053 9.954 -9.885 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.104 8.722 -9.375 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.448 9.600 -10.788 1.00 0.00 H new ATOM 0 HA HIS A 1 -7.278 10.979 -8.138 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.570 11.657 -10.923 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -9.163 11.856 -10.221 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -9.286 13.833 -8.093 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -5.463 15.445 -8.872 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -7.641 15.823 -7.575 1.00 0.00 H new ATOM 17 N SER A 2 -10.058 10.841 -8.059 1.00 0.00 N ATOM 18 CA SER A 2 -11.367 10.325 -7.550 1.00 0.00 C ATOM 19 C SER A 2 -11.154 9.513 -6.269 1.00 0.00 C ATOM 20 O SER A 2 -10.952 8.312 -6.303 1.00 0.00 O ATOM 21 CB SER A 2 -11.949 9.454 -8.669 1.00 0.00 C ATOM 22 OG SER A 2 -13.366 9.441 -8.561 1.00 0.00 O ATOM 0 H SER A 2 -9.953 11.854 -8.009 1.00 0.00 H new ATOM 0 HA SER A 2 -12.050 11.136 -7.298 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.650 9.843 -9.642 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.557 8.439 -8.598 1.00 0.00 H new ATOM 0 HG SER A 2 -13.743 8.887 -9.276 1.00 0.00 H new ATOM 28 N VAL A 3 -11.198 10.169 -5.140 1.00 0.00 N ATOM 29 CA VAL A 3 -11.005 9.453 -3.839 1.00 0.00 C ATOM 30 C VAL A 3 -12.367 9.087 -3.218 1.00 0.00 C ATOM 31 O VAL A 3 -12.456 8.759 -2.048 1.00 0.00 O ATOM 32 CB VAL A 3 -10.232 10.440 -2.950 1.00 0.00 C ATOM 33 CG1 VAL A 3 -9.899 9.782 -1.607 1.00 0.00 C ATOM 34 CG2 VAL A 3 -8.926 10.843 -3.644 1.00 0.00 C ATOM 0 H VAL A 3 -11.360 11.173 -5.060 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.463 8.515 -3.959 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.850 11.322 -2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.351 10.487 -0.982 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.822 9.493 -1.105 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.286 8.897 -1.778 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.379 11.543 -3.012 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.316 9.956 -3.815 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.153 11.317 -4.599 1.00 0.00 H new ATOM 44 N SER A 4 -13.426 9.125 -3.997 1.00 0.00 N ATOM 45 CA SER A 4 -14.777 8.765 -3.457 1.00 0.00 C ATOM 46 C SER A 4 -14.829 7.275 -3.107 1.00 0.00 C ATOM 47 O SER A 4 -15.580 6.852 -2.247 1.00 0.00 O ATOM 48 CB SER A 4 -15.766 9.088 -4.581 1.00 0.00 C ATOM 49 OG SER A 4 -16.737 10.010 -4.102 1.00 0.00 O ATOM 0 H SER A 4 -13.412 9.390 -4.982 1.00 0.00 H new ATOM 0 HA SER A 4 -15.011 9.315 -2.545 1.00 0.00 H new ATOM 0 HB2 SER A 4 -15.238 9.510 -5.436 1.00 0.00 H new ATOM 0 HB3 SER A 4 -16.253 8.176 -4.926 1.00 0.00 H new ATOM 0 HG SER A 4 -17.371 10.220 -4.820 1.00 0.00 H new ATOM 55 N HIS A 5 -14.026 6.484 -3.766 1.00 0.00 N ATOM 56 CA HIS A 5 -13.998 5.017 -3.484 1.00 0.00 C ATOM 57 C HIS A 5 -12.730 4.657 -2.696 1.00 0.00 C ATOM 58 O HIS A 5 -12.151 3.603 -2.883 1.00 0.00 O ATOM 59 CB HIS A 5 -13.985 4.342 -4.858 1.00 0.00 C ATOM 60 CG HIS A 5 -15.228 4.713 -5.623 1.00 0.00 C ATOM 61 ND1 HIS A 5 -16.502 4.441 -5.148 1.00 0.00 N ATOM 62 CD2 HIS A 5 -15.405 5.342 -6.832 1.00 0.00 C ATOM 63 CE1 HIS A 5 -17.381 4.902 -6.058 1.00 0.00 C ATOM 64 NE2 HIS A 5 -16.765 5.460 -7.103 1.00 0.00 N ATOM 0 H HIS A 5 -13.382 6.793 -4.494 1.00 0.00 H new ATOM 0 HA HIS A 5 -14.850 4.697 -2.885 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -13.100 4.648 -5.415 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -13.929 3.260 -4.741 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -14.610 5.691 -7.474 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -18.454 4.829 -5.955 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -17.198 5.882 -7.924 1.00 0.00 H new ATOM 72 N ALA A 6 -12.300 5.535 -1.818 1.00 0.00 N ATOM 73 CA ALA A 6 -11.069 5.277 -1.005 1.00 0.00 C ATOM 74 C ALA A 6 -9.868 5.009 -1.925 1.00 0.00 C ATOM 75 O ALA A 6 -9.335 3.914 -1.963 1.00 0.00 O ATOM 76 CB ALA A 6 -11.402 4.049 -0.147 1.00 0.00 C ATOM 0 H ALA A 6 -12.755 6.428 -1.629 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.795 6.131 -0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.545 3.798 0.478 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.261 4.270 0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.637 3.205 -0.795 1.00 0.00 H new ATOM 82 N ARG A 7 -9.445 6.006 -2.667 1.00 0.00 N ATOM 83 CA ARG A 7 -8.280 5.829 -3.598 1.00 0.00 C ATOM 84 C ARG A 7 -7.051 5.270 -2.858 1.00 0.00 C ATOM 85 O ARG A 7 -6.482 4.286 -3.289 1.00 0.00 O ATOM 86 CB ARG A 7 -7.983 7.228 -4.154 1.00 0.00 C ATOM 87 CG ARG A 7 -7.617 7.123 -5.637 1.00 0.00 C ATOM 88 CD ARG A 7 -6.952 8.426 -6.093 1.00 0.00 C ATOM 89 NE ARG A 7 -5.486 8.180 -5.960 1.00 0.00 N ATOM 90 CZ ARG A 7 -4.885 8.396 -4.819 1.00 0.00 C ATOM 91 NH1 ARG A 7 -4.652 9.622 -4.424 1.00 0.00 N ATOM 92 NH2 ARG A 7 -4.517 7.386 -4.073 1.00 0.00 N ATOM 0 H ARG A 7 -9.857 6.939 -2.669 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.511 5.115 -4.389 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.853 7.873 -4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.164 7.685 -3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.942 6.282 -5.797 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.511 6.931 -6.230 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.220 8.667 -7.122 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.268 9.267 -5.476 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.952 7.843 -6.761 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.939 10.409 -5.006 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.183 9.791 -3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.699 6.431 -4.382 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.048 7.554 -3.183 1.00 0.00 H new ATOM 106 N PRO A 8 -6.672 5.908 -1.766 1.00 0.00 N ATOM 107 CA PRO A 8 -5.495 5.437 -0.984 1.00 0.00 C ATOM 108 C PRO A 8 -5.808 4.118 -0.257 1.00 0.00 C ATOM 109 O PRO A 8 -4.913 3.375 0.097 1.00 0.00 O ATOM 110 CB PRO A 8 -5.250 6.565 0.016 1.00 0.00 C ATOM 111 CG PRO A 8 -6.573 7.246 0.160 1.00 0.00 C ATOM 112 CD PRO A 8 -7.285 7.102 -1.159 1.00 0.00 C ATOM 0 HA PRO A 8 -4.628 5.232 -1.611 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.900 6.176 0.972 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.488 7.255 -0.346 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.154 6.794 0.964 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.440 8.298 0.414 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.359 6.973 -1.021 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.147 7.983 -1.785 1.00 0.00 H new ATOM 120 N ARG A 9 -7.066 3.823 -0.036 1.00 0.00 N ATOM 121 CA ARG A 9 -7.427 2.556 0.662 1.00 0.00 C ATOM 122 C ARG A 9 -7.660 1.438 -0.361 1.00 0.00 C ATOM 123 O ARG A 9 -6.708 0.841 -0.826 1.00 0.00 O ATOM 124 CB ARG A 9 -8.702 2.875 1.449 1.00 0.00 C ATOM 125 CG ARG A 9 -8.330 3.517 2.786 1.00 0.00 C ATOM 126 CD ARG A 9 -9.574 3.597 3.677 1.00 0.00 C ATOM 127 NE ARG A 9 -9.422 4.866 4.443 1.00 0.00 N ATOM 128 CZ ARG A 9 -10.416 5.713 4.511 1.00 0.00 C ATOM 129 NH1 ARG A 9 -11.408 5.491 5.332 1.00 0.00 N ATOM 130 NH2 ARG A 9 -10.416 6.781 3.756 1.00 0.00 N ATOM 0 H ARG A 9 -7.856 4.407 -0.310 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.636 2.205 1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.338 3.549 0.874 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.275 1.963 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.553 2.932 3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.922 4.514 2.622 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.486 3.603 3.081 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.636 2.738 4.345 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.542 5.074 4.915 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.407 4.657 5.920 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.183 6.151 5.385 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.641 6.952 3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.191 7.442 3.808 1.00 0.00 H new ATOM 144 N TRP A 10 -8.902 1.118 -0.702 1.00 0.00 N ATOM 145 CA TRP A 10 -9.144 -0.003 -1.666 1.00 0.00 C ATOM 146 C TRP A 10 -8.365 -1.210 -1.147 1.00 0.00 C ATOM 147 O TRP A 10 -7.395 -1.644 -1.741 1.00 0.00 O ATOM 148 CB TRP A 10 -8.601 0.484 -3.017 1.00 0.00 C ATOM 149 CG TRP A 10 -9.191 -0.335 -4.121 1.00 0.00 C ATOM 150 CD1 TRP A 10 -10.445 -0.194 -4.609 1.00 0.00 C ATOM 151 CD2 TRP A 10 -8.575 -1.416 -4.880 1.00 0.00 C ATOM 152 NE1 TRP A 10 -10.638 -1.121 -5.618 1.00 0.00 N ATOM 153 CE2 TRP A 10 -9.515 -1.896 -5.823 1.00 0.00 C ATOM 154 CE3 TRP A 10 -7.307 -2.020 -4.842 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -9.205 -2.939 -6.697 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -6.991 -3.069 -5.720 1.00 0.00 C ATOM 157 CH2 TRP A 10 -7.938 -3.527 -6.646 1.00 0.00 C ATOM 0 H TRP A 10 -9.741 1.583 -0.355 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.192 -0.284 -1.772 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.846 1.536 -3.161 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -7.514 0.405 -3.033 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.176 0.524 -4.267 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.505 -1.219 -6.146 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.570 -1.675 -4.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -9.939 -3.289 -7.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.013 -3.525 -5.682 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.689 -4.334 -7.320 1.00 0.00 H new ATOM 168 N PHE A 11 -8.739 -1.693 0.020 1.00 0.00 N ATOM 169 CA PHE A 11 -7.976 -2.806 0.662 1.00 0.00 C ATOM 170 C PHE A 11 -6.566 -2.273 0.966 1.00 0.00 C ATOM 171 O PHE A 11 -5.596 -3.008 0.979 1.00 0.00 O ATOM 172 CB PHE A 11 -7.939 -3.949 -0.361 1.00 0.00 C ATOM 173 CG PHE A 11 -8.454 -5.217 0.279 1.00 0.00 C ATOM 174 CD1 PHE A 11 -7.568 -6.076 0.941 1.00 0.00 C ATOM 175 CD2 PHE A 11 -9.815 -5.533 0.210 1.00 0.00 C ATOM 176 CE1 PHE A 11 -8.045 -7.250 1.535 1.00 0.00 C ATOM 177 CE2 PHE A 11 -10.292 -6.707 0.803 1.00 0.00 C ATOM 178 CZ PHE A 11 -9.407 -7.566 1.467 1.00 0.00 C ATOM 0 H PHE A 11 -9.543 -1.360 0.552 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.421 -3.164 1.590 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.548 -3.694 -1.229 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.920 -4.098 -0.719 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.517 -5.833 0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.498 -4.870 -0.301 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.362 -7.912 2.046 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.343 -6.951 0.749 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.775 -8.472 1.926 1.00 0.00 H new ATOM 188 N TRP A 12 -6.468 -0.970 1.187 1.00 0.00 N ATOM 189 CA TRP A 12 -5.157 -0.303 1.463 1.00 0.00 C ATOM 190 C TRP A 12 -4.100 -0.763 0.454 1.00 0.00 C ATOM 191 O TRP A 12 -2.972 -1.065 0.799 1.00 0.00 O ATOM 192 CB TRP A 12 -4.797 -0.686 2.893 1.00 0.00 C ATOM 193 CG TRP A 12 -5.507 0.233 3.836 1.00 0.00 C ATOM 194 CD1 TRP A 12 -5.181 1.528 4.055 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.663 -0.047 4.676 1.00 0.00 C ATOM 196 NE1 TRP A 12 -6.058 2.058 4.985 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.990 1.125 5.397 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.448 -1.195 4.884 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -8.060 1.158 6.292 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.525 -1.165 5.784 1.00 0.00 C ATOM 201 CH2 TRP A 12 -8.830 0.009 6.486 1.00 0.00 C ATOM 0 H TRP A 12 -7.266 -0.335 1.185 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.212 0.781 1.359 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.081 -1.720 3.089 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.719 -0.618 3.041 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.369 2.061 3.582 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -6.021 3.019 5.325 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.221 -2.105 4.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.291 2.065 6.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.122 -2.052 5.936 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.660 0.025 7.177 1.00 0.00 H new ATOM 212 N PHE A 13 -4.469 -0.794 -0.801 1.00 0.00 N ATOM 213 CA PHE A 13 -3.513 -1.208 -1.867 1.00 0.00 C ATOM 214 C PHE A 13 -2.594 -0.036 -2.206 1.00 0.00 C ATOM 215 O PHE A 13 -1.383 -0.171 -2.243 1.00 0.00 O ATOM 216 CB PHE A 13 -4.393 -1.581 -3.063 1.00 0.00 C ATOM 217 CG PHE A 13 -3.521 -1.993 -4.225 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.087 -3.318 -4.341 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.140 -1.045 -5.184 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.276 -3.698 -5.417 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.329 -1.425 -6.260 1.00 0.00 C ATOM 222 CZ PHE A 13 -1.897 -2.751 -6.377 1.00 0.00 C ATOM 0 H PHE A 13 -5.401 -0.547 -1.134 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.875 -2.040 -1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.065 -2.396 -2.793 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.017 -0.734 -3.346 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.378 -4.048 -3.600 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.472 -0.021 -5.093 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.943 -4.721 -5.507 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.037 -0.695 -7.000 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.272 -3.044 -7.207 1.00 0.00 H new ATOM 232 N SER A 14 -3.166 1.114 -2.432 1.00 0.00 N ATOM 233 CA SER A 14 -2.341 2.321 -2.747 1.00 0.00 C ATOM 234 C SER A 14 -1.465 2.664 -1.544 1.00 0.00 C ATOM 235 O SER A 14 -0.333 3.087 -1.683 1.00 0.00 O ATOM 236 CB SER A 14 -3.340 3.443 -3.024 1.00 0.00 C ATOM 237 OG SER A 14 -3.999 3.190 -4.258 1.00 0.00 O ATOM 0 H SER A 14 -4.173 1.273 -2.413 1.00 0.00 H new ATOM 0 HA SER A 14 -1.681 2.162 -3.600 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.068 3.505 -2.215 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.825 4.403 -3.063 1.00 0.00 H new ATOM 0 HG SER A 14 -4.926 3.503 -4.204 1.00 0.00 H new ATOM 243 N LEU A 15 -1.983 2.454 -0.363 1.00 0.00 N ATOM 244 CA LEU A 15 -1.192 2.731 0.872 1.00 0.00 C ATOM 245 C LEU A 15 -0.024 1.739 0.959 1.00 0.00 C ATOM 246 O LEU A 15 1.088 2.107 1.295 1.00 0.00 O ATOM 247 CB LEU A 15 -2.182 2.529 2.031 1.00 0.00 C ATOM 248 CG LEU A 15 -1.644 3.165 3.322 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.543 2.282 3.915 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.078 4.560 3.024 1.00 0.00 C ATOM 0 H LEU A 15 -2.926 2.100 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.763 3.733 0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.144 2.972 1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.353 1.464 2.188 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.461 3.255 4.038 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.165 2.737 4.830 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.950 1.296 4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.270 2.183 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.699 5.003 3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.267 4.477 2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.866 5.192 2.614 1.00 0.00 H new ATOM 262 N LEU A 16 -0.266 0.488 0.638 1.00 0.00 N ATOM 263 CA LEU A 16 0.830 -0.530 0.680 1.00 0.00 C ATOM 264 C LEU A 16 1.905 -0.179 -0.348 1.00 0.00 C ATOM 265 O LEU A 16 3.087 -0.305 -0.091 1.00 0.00 O ATOM 266 CB LEU A 16 0.162 -1.865 0.333 1.00 0.00 C ATOM 267 CG LEU A 16 1.020 -3.022 0.856 1.00 0.00 C ATOM 268 CD1 LEU A 16 0.115 -4.183 1.277 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.971 -3.494 -0.247 1.00 0.00 C ATOM 0 H LEU A 16 -1.176 0.130 0.349 1.00 0.00 H new ATOM 0 HA LEU A 16 1.318 -0.571 1.654 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.834 -1.910 0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.037 -1.951 -0.746 1.00 0.00 H new ATOM 0 HG LEU A 16 1.598 -2.682 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.727 -5.005 1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.562 -3.850 2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.465 -4.522 0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.581 -4.317 0.126 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.392 -3.832 -1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.618 -2.670 -0.547 1.00 0.00 H new ATOM 281 N LEU A 17 1.496 0.281 -1.500 1.00 0.00 N ATOM 282 CA LEU A 17 2.483 0.672 -2.555 1.00 0.00 C ATOM 283 C LEU A 17 3.376 1.796 -2.024 1.00 0.00 C ATOM 284 O LEU A 17 4.564 1.845 -2.289 1.00 0.00 O ATOM 285 CB LEU A 17 1.640 1.159 -3.738 1.00 0.00 C ATOM 286 CG LEU A 17 2.463 1.083 -5.027 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.575 0.601 -6.176 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.019 2.471 -5.360 1.00 0.00 C ATOM 0 H LEU A 17 0.517 0.404 -1.759 1.00 0.00 H new ATOM 0 HA LEU A 17 3.135 -0.152 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.742 0.548 -3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.312 2.184 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 17 3.287 0.383 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.163 0.548 -7.092 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.180 -0.387 -5.940 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.749 1.299 -6.315 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.605 2.418 -6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.194 3.170 -5.496 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.654 2.814 -4.543 1.00 0.00 H new ATOM 300 N LEU A 18 2.803 2.682 -1.255 1.00 0.00 N ATOM 301 CA LEU A 18 3.590 3.807 -0.663 1.00 0.00 C ATOM 302 C LEU A 18 4.534 3.264 0.413 1.00 0.00 C ATOM 303 O LEU A 18 5.645 3.731 0.575 1.00 0.00 O ATOM 304 CB LEU A 18 2.547 4.750 -0.050 1.00 0.00 C ATOM 305 CG LEU A 18 3.149 6.150 0.106 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.087 7.203 -0.215 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.634 6.340 1.547 1.00 0.00 C ATOM 0 H LEU A 18 1.813 2.676 -1.008 1.00 0.00 H new ATOM 0 HA LEU A 18 4.206 4.321 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.662 4.792 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.225 4.371 0.920 1.00 0.00 H new ATOM 0 HG LEU A 18 3.989 6.261 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.516 8.199 -0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.741 7.070 -1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.246 7.092 0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.062 7.336 1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.793 6.228 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.392 5.591 1.778 1.00 0.00 H new ATOM 319 N ALA A 19 4.095 2.267 1.136 1.00 0.00 N ATOM 320 CA ALA A 19 4.954 1.661 2.200 1.00 0.00 C ATOM 321 C ALA A 19 6.106 0.876 1.559 1.00 0.00 C ATOM 322 O ALA A 19 7.209 0.850 2.072 1.00 0.00 O ATOM 323 CB ALA A 19 4.029 0.719 2.975 1.00 0.00 C ATOM 0 H ALA A 19 3.173 1.843 1.035 1.00 0.00 H new ATOM 0 HA ALA A 19 5.400 2.414 2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.590 0.236 3.775 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.204 1.289 3.403 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.633 -0.040 2.300 1.00 0.00 H new ATOM 329 N ALA A 20 5.856 0.243 0.436 1.00 0.00 N ATOM 330 CA ALA A 20 6.930 -0.538 -0.252 1.00 0.00 C ATOM 331 C ALA A 20 8.023 0.406 -0.771 1.00 0.00 C ATOM 332 O ALA A 20 9.197 0.100 -0.701 1.00 0.00 O ATOM 333 CB ALA A 20 6.231 -1.244 -1.417 1.00 0.00 C ATOM 0 H ALA A 20 4.951 0.235 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 20 7.415 -1.247 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.958 -1.839 -1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.448 -1.896 -1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.789 -0.501 -2.081 1.00 0.00 H new ATOM 339 N GLY A 21 7.643 1.554 -1.285 1.00 0.00 N ATOM 340 CA GLY A 21 8.657 2.524 -1.800 1.00 0.00 C ATOM 341 C GLY A 21 9.529 3.009 -0.640 1.00 0.00 C ATOM 342 O GLY A 21 10.742 3.020 -0.730 1.00 0.00 O ATOM 0 H GLY A 21 6.673 1.859 -1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.276 2.050 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.160 3.370 -2.274 1.00 0.00 H new ATOM 346 N VAL A 22 8.918 3.395 0.454 1.00 0.00 N ATOM 347 CA VAL A 22 9.709 3.868 1.636 1.00 0.00 C ATOM 348 C VAL A 22 10.535 2.704 2.206 1.00 0.00 C ATOM 349 O VAL A 22 11.676 2.875 2.592 1.00 0.00 O ATOM 350 CB VAL A 22 8.665 4.350 2.656 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.356 4.749 3.963 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.919 5.566 2.094 1.00 0.00 C ATOM 0 H VAL A 22 7.906 3.403 0.581 1.00 0.00 H new ATOM 0 HA VAL A 22 10.409 4.663 1.379 1.00 0.00 H new ATOM 0 HB VAL A 22 7.961 3.541 2.849 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.609 5.089 4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.886 3.889 4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 22 10.065 5.553 3.769 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.179 5.906 2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.629 6.369 1.896 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.418 5.289 1.167 1.00 0.00 H new ATOM 362 N GLY A 23 9.965 1.521 2.250 1.00 0.00 N ATOM 363 CA GLY A 23 10.708 0.339 2.783 1.00 0.00 C ATOM 364 C GLY A 23 11.901 0.027 1.874 1.00 0.00 C ATOM 365 O GLY A 23 12.998 -0.215 2.343 1.00 0.00 O ATOM 0 H GLY A 23 9.014 1.326 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.054 0.541 3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.045 -0.525 2.839 1.00 0.00 H new ATOM 369 N ILE A 24 11.700 0.039 0.576 1.00 0.00 N ATOM 370 CA ILE A 24 12.830 -0.249 -0.363 1.00 0.00 C ATOM 371 C ILE A 24 13.895 0.851 -0.254 1.00 0.00 C ATOM 372 O ILE A 24 15.074 0.574 -0.323 1.00 0.00 O ATOM 373 CB ILE A 24 12.202 -0.279 -1.765 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.523 -1.635 -1.987 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.285 -0.077 -2.833 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.588 -1.554 -3.198 1.00 0.00 C ATOM 0 H ILE A 24 10.805 0.235 0.129 1.00 0.00 H new ATOM 0 HA ILE A 24 13.328 -1.192 -0.136 1.00 0.00 H new ATOM 0 HB ILE A 24 11.468 0.523 -1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.275 -2.407 -2.148 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.959 -1.920 -1.099 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.829 -0.100 -3.823 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.772 0.886 -2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.025 -0.874 -2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.108 -2.520 -3.352 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.827 -0.795 -3.020 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.164 -1.290 -4.085 1.00 0.00 H new ATOM 388 N TYR A 25 13.497 2.092 -0.065 1.00 0.00 N ATOM 389 CA TYR A 25 14.515 3.183 0.070 1.00 0.00 C ATOM 390 C TYR A 25 15.350 2.954 1.337 1.00 0.00 C ATOM 391 O TYR A 25 16.495 3.356 1.417 1.00 0.00 O ATOM 392 CB TYR A 25 13.729 4.491 0.167 1.00 0.00 C ATOM 393 CG TYR A 25 14.589 5.620 -0.351 1.00 0.00 C ATOM 394 CD1 TYR A 25 15.550 6.208 0.482 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.426 6.078 -1.663 1.00 0.00 C ATOM 396 CE1 TYR A 25 16.347 7.254 0.001 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.224 7.124 -2.144 1.00 0.00 C ATOM 398 CZ TYR A 25 16.183 7.712 -1.311 1.00 0.00 C ATOM 399 OH TYR A 25 16.968 8.745 -1.785 1.00 0.00 O ATOM 0 H TYR A 25 12.524 2.391 0.001 1.00 0.00 H new ATOM 0 HA TYR A 25 15.202 3.206 -0.776 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.809 4.422 -0.413 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.440 4.681 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.676 5.855 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.685 5.625 -2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 25 17.088 7.707 0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.099 7.477 -3.157 1.00 0.00 H new ATOM 0 HH TYR A 25 16.727 8.939 -2.715 1.00 0.00 H new ATOM 409 N LEU A 26 14.793 2.282 2.315 1.00 0.00 N ATOM 410 CA LEU A 26 15.566 1.986 3.557 1.00 0.00 C ATOM 411 C LEU A 26 16.512 0.811 3.278 1.00 0.00 C ATOM 412 O LEU A 26 17.553 0.676 3.893 1.00 0.00 O ATOM 413 CB LEU A 26 14.518 1.598 4.609 1.00 0.00 C ATOM 414 CG LEU A 26 14.327 2.740 5.618 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.663 3.068 6.292 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.800 3.985 4.896 1.00 0.00 C ATOM 0 H LEU A 26 13.837 1.927 2.305 1.00 0.00 H new ATOM 0 HA LEU A 26 16.167 2.830 3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.570 1.372 4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.833 0.693 5.129 1.00 0.00 H new ATOM 0 HG LEU A 26 13.608 2.428 6.376 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.521 3.879 7.006 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.034 2.186 6.814 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.387 3.373 5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.666 4.793 5.615 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.515 4.293 4.133 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.844 3.755 4.426 1.00 0.00 H new ATOM 428 N LEU A 27 16.153 -0.037 2.336 1.00 0.00 N ATOM 429 CA LEU A 27 17.016 -1.206 1.989 1.00 0.00 C ATOM 430 C LEU A 27 17.212 -1.311 0.460 1.00 0.00 C ATOM 431 O LEU A 27 16.920 -2.338 -0.125 1.00 0.00 O ATOM 432 CB LEU A 27 16.234 -2.414 2.511 1.00 0.00 C ATOM 433 CG LEU A 27 17.205 -3.548 2.852 1.00 0.00 C ATOM 434 CD1 LEU A 27 17.858 -3.275 4.208 1.00 0.00 C ATOM 435 CD2 LEU A 27 16.440 -4.872 2.915 1.00 0.00 C ATOM 0 H LEU A 27 15.293 0.036 1.793 1.00 0.00 H new ATOM 0 HA LEU A 27 18.014 -1.129 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 27 15.661 -2.134 3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.518 -2.748 1.760 1.00 0.00 H new ATOM 0 HG LEU A 27 17.976 -3.607 2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.549 -4.083 4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.403 -2.332 4.166 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.088 -3.215 4.977 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.130 -5.680 3.158 1.00 0.00 H new ATOM 0 HD22 LEU A 27 15.669 -4.811 3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 27 15.975 -5.070 1.949 1.00 0.00 H new ATOM 447 N PRO A 28 17.701 -0.248 -0.147 1.00 0.00 N ATOM 448 CA PRO A 28 17.927 -0.241 -1.608 1.00 0.00 C ATOM 449 C PRO A 28 19.345 -0.729 -1.950 1.00 0.00 C ATOM 450 O PRO A 28 19.600 -1.175 -3.052 1.00 0.00 O ATOM 451 CB PRO A 28 17.737 1.229 -1.976 1.00 0.00 C ATOM 452 CG PRO A 28 18.016 2.010 -0.721 1.00 0.00 C ATOM 453 CD PRO A 28 18.088 1.038 0.440 1.00 0.00 C ATOM 0 HA PRO A 28 17.257 -0.906 -2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.416 1.522 -2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.724 1.414 -2.334 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.953 2.558 -0.816 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.231 2.747 -0.551 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.091 0.997 0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.413 1.328 1.245 1.00 0.00 H new ATOM 461 N ASN A 29 20.262 -0.657 -1.012 1.00 0.00 N ATOM 462 CA ASN A 29 21.659 -1.126 -1.284 1.00 0.00 C ATOM 463 C ASN A 29 21.681 -2.651 -1.464 1.00 0.00 C ATOM 464 O ASN A 29 22.425 -3.172 -2.274 1.00 0.00 O ATOM 465 CB ASN A 29 22.473 -0.721 -0.050 1.00 0.00 C ATOM 466 CG ASN A 29 22.579 0.806 0.023 1.00 0.00 C ATOM 467 OD1 ASN A 29 23.123 1.433 -0.865 1.00 0.00 O ATOM 468 ND2 ASN A 29 22.077 1.436 1.049 1.00 0.00 N ATOM 0 H ASN A 29 20.103 -0.294 -0.072 1.00 0.00 H new ATOM 0 HA ASN A 29 22.065 -0.690 -2.197 1.00 0.00 H new ATOM 0 HB2 ASN A 29 21.998 -1.105 0.853 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.469 -1.162 -0.099 1.00 0.00 H new ATOM 0 HD21 ASN A 29 22.141 2.452 1.105 1.00 0.00 H new ATOM 0 HD22 ASN A 29 21.620 0.912 1.795 1.00 0.00 H new ATOM 475 N ARG A 30 20.866 -3.365 -0.714 1.00 0.00 N ATOM 476 CA ARG A 30 20.816 -4.862 -0.825 1.00 0.00 C ATOM 477 C ARG A 30 22.174 -5.493 -0.465 1.00 0.00 C ATOM 478 O ARG A 30 22.919 -4.877 0.281 1.00 0.00 O ATOM 479 CB ARG A 30 20.445 -5.146 -2.289 1.00 0.00 C ATOM 480 CG ARG A 30 19.334 -6.196 -2.343 1.00 0.00 C ATOM 481 CD ARG A 30 17.979 -5.521 -2.105 1.00 0.00 C ATOM 482 NE ARG A 30 17.080 -6.080 -3.154 1.00 0.00 N ATOM 483 CZ ARG A 30 16.044 -6.796 -2.811 1.00 0.00 C ATOM 484 NH1 ARG A 30 14.929 -6.205 -2.471 1.00 0.00 N ATOM 485 NH2 ARG A 30 16.127 -8.101 -2.803 1.00 0.00 N ATOM 486 OXT ARG A 30 22.440 -6.592 -0.931 1.00 0.00 O ATOM 0 H ARG A 30 20.228 -2.969 -0.024 1.00 0.00 H new ATOM 0 HA ARG A 30 20.093 -5.294 -0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.115 -4.228 -2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.320 -5.500 -2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 30 19.338 -6.695 -3.312 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.507 -6.963 -1.588 1.00 0.00 H new ATOM 0 HD2 ARG A 30 17.601 -5.736 -1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.058 -4.437 -2.189 1.00 0.00 H new ATOM 0 HE ARG A 30 17.274 -5.903 -4.140 1.00 0.00 H new ATOM 0 HH11 ARG A 30 14.870 -5.187 -2.474 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.118 -6.762 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.001 -8.558 -3.065 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.318 -8.662 -2.535 1.00 0.00 H new TER 500 ARG A 30