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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00742 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HE2:sc= -0.0937 X(o=-0.094,f=-0.23) USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 -13.765 7.195 14.306 1.00 0.00 N ATOM 2 CA HIS A 1 -13.275 5.809 14.576 1.00 0.00 C ATOM 3 C HIS A 1 -14.258 4.776 14.005 1.00 0.00 C ATOM 4 O HIS A 1 -14.822 3.972 14.725 1.00 0.00 O ATOM 5 CB HIS A 1 -13.203 5.697 16.101 1.00 0.00 C ATOM 6 CG HIS A 1 -11.853 6.158 16.580 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.764 5.304 16.656 1.00 0.00 N ATOM 8 CD2 HIS A 1 -11.401 7.381 17.011 1.00 0.00 C ATOM 9 CE1 HIS A 1 -9.721 6.017 17.116 1.00 0.00 C ATOM 10 NE2 HIS A 1 -10.054 7.290 17.348 1.00 0.00 N ATOM 0 H1 HIS A 1 -13.091 7.884 14.697 1.00 0.00 H new ATOM 0 H2 HIS A 1 -13.851 7.339 13.280 1.00 0.00 H new ATOM 0 H3 HIS A 1 -14.695 7.328 14.753 1.00 0.00 H new ATOM 0 HA HIS A 1 -12.308 5.618 14.110 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -13.987 6.301 16.557 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -13.376 4.666 16.408 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -12.000 8.277 17.078 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -8.734 5.610 17.278 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -9.451 8.035 17.697 1.00 0.00 H new ATOM 17 N SER A 2 -14.461 4.795 12.714 1.00 0.00 N ATOM 18 CA SER A 2 -15.403 3.818 12.081 1.00 0.00 C ATOM 19 C SER A 2 -14.626 2.734 11.315 1.00 0.00 C ATOM 20 O SER A 2 -15.126 2.164 10.364 1.00 0.00 O ATOM 21 CB SER A 2 -16.257 4.653 11.120 1.00 0.00 C ATOM 22 OG SER A 2 -15.407 5.370 10.229 1.00 0.00 O ATOM 0 H SER A 2 -14.015 5.445 12.067 1.00 0.00 H new ATOM 0 HA SER A 2 -16.012 3.299 12.821 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.928 4.005 10.557 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.882 5.348 11.682 1.00 0.00 H new ATOM 0 HG SER A 2 -15.953 5.902 9.614 1.00 0.00 H new ATOM 28 N VAL A 3 -13.408 2.448 11.729 1.00 0.00 N ATOM 29 CA VAL A 3 -12.578 1.403 11.038 1.00 0.00 C ATOM 30 C VAL A 3 -12.571 1.640 9.517 1.00 0.00 C ATOM 31 O VAL A 3 -12.770 0.731 8.732 1.00 0.00 O ATOM 32 CB VAL A 3 -13.235 0.055 11.386 1.00 0.00 C ATOM 33 CG1 VAL A 3 -12.289 -1.089 11.007 1.00 0.00 C ATOM 34 CG2 VAL A 3 -13.521 -0.014 12.891 1.00 0.00 C ATOM 0 H VAL A 3 -12.951 2.898 12.522 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.537 1.431 11.361 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.170 -0.036 10.833 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.755 -2.043 11.254 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.083 -1.052 9.937 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.355 -0.987 11.560 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.986 -0.971 13.130 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.587 0.083 13.444 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.194 0.796 13.171 1.00 0.00 H new ATOM 44 N SER A 4 -12.338 2.863 9.099 1.00 0.00 N ATOM 45 CA SER A 4 -12.313 3.169 7.633 1.00 0.00 C ATOM 46 C SER A 4 -10.927 2.891 7.038 1.00 0.00 C ATOM 47 O SER A 4 -10.777 2.758 5.838 1.00 0.00 O ATOM 48 CB SER A 4 -12.658 4.654 7.524 1.00 0.00 C ATOM 49 OG SER A 4 -13.255 4.906 6.259 1.00 0.00 O ATOM 0 H SER A 4 -12.164 3.661 9.710 1.00 0.00 H new ATOM 0 HA SER A 4 -13.016 2.546 7.081 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.340 4.940 8.324 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.758 5.258 7.641 1.00 0.00 H new ATOM 0 HG SER A 4 -13.479 5.857 6.187 1.00 0.00 H new ATOM 55 N HIS A 5 -9.921 2.793 7.866 1.00 0.00 N ATOM 56 CA HIS A 5 -8.543 2.513 7.355 1.00 0.00 C ATOM 57 C HIS A 5 -8.129 1.076 7.707 1.00 0.00 C ATOM 58 O HIS A 5 -6.970 0.796 7.950 1.00 0.00 O ATOM 59 CB HIS A 5 -7.642 3.533 8.060 1.00 0.00 C ATOM 60 CG HIS A 5 -7.439 4.725 7.163 1.00 0.00 C ATOM 61 ND1 HIS A 5 -6.550 4.707 6.100 1.00 0.00 N ATOM 62 CD2 HIS A 5 -8.005 5.976 7.157 1.00 0.00 C ATOM 63 CE1 HIS A 5 -6.606 5.912 5.505 1.00 0.00 C ATOM 64 NE2 HIS A 5 -7.477 6.724 6.109 1.00 0.00 N ATOM 0 H HIS A 5 -9.993 2.895 8.878 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.476 2.600 6.271 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.095 3.845 9.001 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.681 3.079 8.303 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -5.961 3.923 5.820 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.747 6.326 7.859 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.018 6.189 4.643 1.00 0.00 H new ATOM 72 N ALA A 6 -9.075 0.165 7.732 1.00 0.00 N ATOM 73 CA ALA A 6 -8.752 -1.259 8.064 1.00 0.00 C ATOM 74 C ALA A 6 -9.859 -2.189 7.544 1.00 0.00 C ATOM 75 O ALA A 6 -10.272 -3.114 8.218 1.00 0.00 O ATOM 76 CB ALA A 6 -8.683 -1.303 9.593 1.00 0.00 C ATOM 0 H ALA A 6 -10.059 0.348 7.536 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.820 -1.590 7.606 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.450 -2.317 9.918 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.906 -0.622 9.942 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.644 -1.001 10.009 1.00 0.00 H new ATOM 82 N ARG A 7 -10.339 -1.946 6.345 1.00 0.00 N ATOM 83 CA ARG A 7 -11.420 -2.807 5.767 1.00 0.00 C ATOM 84 C ARG A 7 -11.546 -2.564 4.251 1.00 0.00 C ATOM 85 O ARG A 7 -11.343 -3.476 3.472 1.00 0.00 O ATOM 86 CB ARG A 7 -12.705 -2.398 6.499 1.00 0.00 C ATOM 87 CG ARG A 7 -13.183 -3.551 7.386 1.00 0.00 C ATOM 88 CD ARG A 7 -14.082 -3.002 8.497 1.00 0.00 C ATOM 89 NE ARG A 7 -14.947 -4.148 8.896 1.00 0.00 N ATOM 90 CZ ARG A 7 -16.185 -4.212 8.480 1.00 0.00 C ATOM 91 NH1 ARG A 7 -16.446 -4.632 7.270 1.00 0.00 N ATOM 92 NH2 ARG A 7 -17.159 -3.854 9.275 1.00 0.00 N ATOM 0 H ARG A 7 -10.027 -1.186 5.741 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.210 -3.869 5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -12.523 -1.511 7.106 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -13.479 -2.137 5.777 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -13.730 -4.281 6.789 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.328 -4.070 7.819 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -13.492 -2.641 9.339 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -14.679 -2.162 8.142 1.00 0.00 H new ATOM 0 HE ARG A 7 -14.573 -4.884 9.495 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -15.684 -4.910 6.651 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -17.411 -4.682 6.945 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -16.953 -3.525 10.218 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -18.125 -3.903 8.952 1.00 0.00 H new ATOM 106 N PRO A 8 -11.871 -1.340 3.871 1.00 0.00 N ATOM 107 CA PRO A 8 -12.009 -1.009 2.431 1.00 0.00 C ATOM 108 C PRO A 8 -10.630 -0.919 1.766 1.00 0.00 C ATOM 109 O PRO A 8 -9.667 -0.471 2.361 1.00 0.00 O ATOM 110 CB PRO A 8 -12.708 0.347 2.434 1.00 0.00 C ATOM 111 CG PRO A 8 -12.372 0.957 3.755 1.00 0.00 C ATOM 112 CD PRO A 8 -12.138 -0.172 4.724 1.00 0.00 C ATOM 0 HA PRO A 8 -12.564 -1.762 1.871 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.359 0.972 1.612 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.786 0.235 2.315 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.484 1.584 3.674 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.184 1.597 4.100 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.296 0.039 5.383 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.008 -0.336 5.360 1.00 0.00 H new ATOM 120 N ARG A 9 -10.537 -1.344 0.535 1.00 0.00 N ATOM 121 CA ARG A 9 -9.228 -1.297 -0.193 1.00 0.00 C ATOM 122 C ARG A 9 -9.235 -0.156 -1.230 1.00 0.00 C ATOM 123 O ARG A 9 -9.773 0.905 -0.978 1.00 0.00 O ATOM 124 CB ARG A 9 -9.100 -2.678 -0.861 1.00 0.00 C ATOM 125 CG ARG A 9 -10.261 -2.907 -1.837 1.00 0.00 C ATOM 126 CD ARG A 9 -9.815 -3.856 -2.955 1.00 0.00 C ATOM 127 NE ARG A 9 -10.591 -5.112 -2.735 1.00 0.00 N ATOM 128 CZ ARG A 9 -10.029 -6.276 -2.942 1.00 0.00 C ATOM 129 NH1 ARG A 9 -9.499 -6.547 -4.107 1.00 0.00 N ATOM 130 NH2 ARG A 9 -10.004 -7.167 -1.987 1.00 0.00 N ATOM 0 H ARG A 9 -11.314 -1.725 -0.004 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.384 -1.097 0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.151 -2.746 -1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.096 -3.459 -0.100 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.116 -3.329 -1.308 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.585 -1.957 -2.261 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.022 -3.432 -3.937 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.742 -4.043 -2.908 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.561 -5.063 -2.423 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.524 -5.852 -4.853 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.061 -7.454 -4.269 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.422 -6.955 -1.081 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.566 -8.074 -2.147 1.00 0.00 H new ATOM 144 N TRP A 10 -8.631 -0.365 -2.388 1.00 0.00 N ATOM 145 CA TRP A 10 -8.583 0.695 -3.453 1.00 0.00 C ATOM 146 C TRP A 10 -7.768 1.907 -2.968 1.00 0.00 C ATOM 147 O TRP A 10 -6.593 2.020 -3.265 1.00 0.00 O ATOM 148 CB TRP A 10 -10.045 1.075 -3.744 1.00 0.00 C ATOM 149 CG TRP A 10 -10.445 0.533 -5.081 1.00 0.00 C ATOM 150 CD1 TRP A 10 -10.972 -0.694 -5.296 1.00 0.00 C ATOM 151 CD2 TRP A 10 -10.360 1.177 -6.386 1.00 0.00 C ATOM 152 NE1 TRP A 10 -11.216 -0.845 -6.650 1.00 0.00 N ATOM 153 CE2 TRP A 10 -10.854 0.280 -7.363 1.00 0.00 C ATOM 154 CE3 TRP A 10 -9.904 2.437 -6.812 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -10.897 0.624 -8.715 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -9.946 2.785 -8.171 1.00 0.00 C ATOM 157 CH2 TRP A 10 -10.442 1.880 -9.121 1.00 0.00 C ATOM 0 H TRP A 10 -8.165 -1.237 -2.639 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.092 0.338 -4.358 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.697 0.675 -2.968 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.160 2.159 -3.730 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.170 -1.435 -4.535 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.615 -1.685 -7.070 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.519 3.141 -6.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.280 -0.077 -9.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.594 3.756 -8.487 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -10.472 2.154 -10.165 1.00 0.00 H new ATOM 168 N PHE A 11 -8.369 2.805 -2.218 1.00 0.00 N ATOM 169 CA PHE A 11 -7.604 3.991 -1.716 1.00 0.00 C ATOM 170 C PHE A 11 -6.500 3.529 -0.749 1.00 0.00 C ATOM 171 O PHE A 11 -5.433 4.109 -0.691 1.00 0.00 O ATOM 172 CB PHE A 11 -8.639 4.890 -1.009 1.00 0.00 C ATOM 173 CG PHE A 11 -8.933 4.375 0.384 1.00 0.00 C ATOM 174 CD1 PHE A 11 -9.950 3.437 0.585 1.00 0.00 C ATOM 175 CD2 PHE A 11 -8.183 4.838 1.473 1.00 0.00 C ATOM 176 CE1 PHE A 11 -10.219 2.961 1.873 1.00 0.00 C ATOM 177 CE2 PHE A 11 -8.452 4.361 2.761 1.00 0.00 C ATOM 178 CZ PHE A 11 -9.469 3.422 2.960 1.00 0.00 C ATOM 0 H PHE A 11 -9.348 2.767 -1.935 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.108 4.535 -2.520 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.262 5.911 -0.952 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.559 4.921 -1.592 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.528 3.080 -0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.397 5.563 1.319 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -11.006 2.238 2.028 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.874 4.718 3.601 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.675 3.053 3.954 1.00 0.00 H new ATOM 188 N TRP A 12 -6.747 2.475 -0.005 1.00 0.00 N ATOM 189 CA TRP A 12 -5.712 1.960 0.942 1.00 0.00 C ATOM 190 C TRP A 12 -4.729 1.043 0.201 1.00 0.00 C ATOM 191 O TRP A 12 -3.612 0.836 0.639 1.00 0.00 O ATOM 192 CB TRP A 12 -6.498 1.189 2.011 1.00 0.00 C ATOM 193 CG TRP A 12 -5.558 0.388 2.855 1.00 0.00 C ATOM 194 CD1 TRP A 12 -5.331 -0.937 2.717 1.00 0.00 C ATOM 195 CD2 TRP A 12 -4.716 0.836 3.957 1.00 0.00 C ATOM 196 NE1 TRP A 12 -4.403 -1.332 3.663 1.00 0.00 N ATOM 197 CE2 TRP A 12 -3.996 -0.276 4.453 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.513 2.085 4.568 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -3.102 -0.151 5.517 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -3.615 2.215 5.639 1.00 0.00 C ATOM 201 CH2 TRP A 12 -2.912 1.098 6.113 1.00 0.00 C ATOM 0 H TRP A 12 -7.622 1.951 -0.015 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.116 2.758 1.385 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.058 1.885 2.635 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.225 0.530 1.536 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.798 -1.582 1.987 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.061 -2.288 3.765 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.051 2.951 4.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.561 -1.014 5.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.465 3.180 6.100 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.224 1.203 6.939 1.00 0.00 H new ATOM 212 N PHE A 13 -5.135 0.509 -0.921 1.00 0.00 N ATOM 213 CA PHE A 13 -4.225 -0.384 -1.705 1.00 0.00 C ATOM 214 C PHE A 13 -2.994 0.399 -2.154 1.00 0.00 C ATOM 215 O PHE A 13 -1.880 -0.085 -2.088 1.00 0.00 O ATOM 216 CB PHE A 13 -5.045 -0.843 -2.912 1.00 0.00 C ATOM 217 CG PHE A 13 -4.470 -2.130 -3.447 1.00 0.00 C ATOM 218 CD1 PHE A 13 -4.753 -3.342 -2.806 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.655 -2.113 -4.586 1.00 0.00 C ATOM 220 CE1 PHE A 13 -4.221 -4.537 -3.304 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.124 -3.308 -5.083 1.00 0.00 C ATOM 222 CZ PHE A 13 -3.407 -4.521 -4.443 1.00 0.00 C ATOM 0 H PHE A 13 -6.058 0.652 -1.330 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.871 -1.232 -1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.086 -0.989 -2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.033 -0.076 -3.687 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.381 -3.355 -1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.437 -1.178 -5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.439 -5.472 -2.809 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.495 -3.295 -5.961 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.998 -5.443 -4.828 1.00 0.00 H new ATOM 232 N SER A 14 -3.192 1.615 -2.587 1.00 0.00 N ATOM 233 CA SER A 14 -2.036 2.459 -3.020 1.00 0.00 C ATOM 234 C SER A 14 -1.134 2.734 -1.818 1.00 0.00 C ATOM 235 O SER A 14 0.076 2.776 -1.931 1.00 0.00 O ATOM 236 CB SER A 14 -2.647 3.758 -3.547 1.00 0.00 C ATOM 237 OG SER A 14 -2.774 3.675 -4.959 1.00 0.00 O ATOM 0 H SER A 14 -4.105 2.063 -2.660 1.00 0.00 H new ATOM 0 HA SER A 14 -1.428 1.974 -3.784 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.623 3.926 -3.091 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.018 4.606 -3.276 1.00 0.00 H new ATOM 0 HG SER A 14 -3.167 4.505 -5.301 1.00 0.00 H new ATOM 243 N LEU A 15 -1.728 2.893 -0.664 1.00 0.00 N ATOM 244 CA LEU A 15 -0.929 3.138 0.573 1.00 0.00 C ATOM 245 C LEU A 15 -0.055 1.912 0.863 1.00 0.00 C ATOM 246 O LEU A 15 1.098 2.035 1.227 1.00 0.00 O ATOM 247 CB LEU A 15 -1.968 3.340 1.682 1.00 0.00 C ATOM 248 CG LEU A 15 -1.300 3.957 2.912 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.301 4.861 3.635 1.00 0.00 C ATOM 250 CD2 LEU A 15 -0.845 2.843 3.859 1.00 0.00 C ATOM 0 H LEU A 15 -2.738 2.863 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.265 3.998 0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.769 3.989 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.423 2.385 1.945 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.437 4.545 2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.826 5.301 4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.627 5.654 2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.164 4.272 3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.369 3.282 4.736 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.708 2.256 4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.133 2.197 3.345 1.00 0.00 H new ATOM 262 N LEU A 16 -0.601 0.729 0.682 1.00 0.00 N ATOM 263 CA LEU A 16 0.190 -0.517 0.924 1.00 0.00 C ATOM 264 C LEU A 16 1.363 -0.585 -0.053 1.00 0.00 C ATOM 265 O LEU A 16 2.474 -0.923 0.313 1.00 0.00 O ATOM 266 CB LEU A 16 -0.794 -1.668 0.682 1.00 0.00 C ATOM 267 CG LEU A 16 -0.243 -2.960 1.296 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.353 -3.671 2.073 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.265 -3.878 0.179 1.00 0.00 C ATOM 0 H LEU A 16 -1.562 0.576 0.377 1.00 0.00 H new ATOM 0 HA LEU A 16 0.612 -0.557 1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.762 -1.429 1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.955 -1.803 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 16 0.577 -2.720 1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.961 -4.590 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.717 -3.019 2.867 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.173 -3.912 1.397 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.657 -4.797 0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.556 -4.118 -0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.056 -3.373 -0.376 1.00 0.00 H new ATOM 281 N LEU A 17 1.122 -0.240 -1.288 1.00 0.00 N ATOM 282 CA LEU A 17 2.219 -0.246 -2.303 1.00 0.00 C ATOM 283 C LEU A 17 3.281 0.777 -1.895 1.00 0.00 C ATOM 284 O LEU A 17 4.469 0.564 -2.056 1.00 0.00 O ATOM 285 CB LEU A 17 1.551 0.152 -3.624 1.00 0.00 C ATOM 286 CG LEU A 17 2.415 -0.316 -4.799 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.516 -0.872 -5.906 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.220 0.867 -5.342 1.00 0.00 C ATOM 0 H LEU A 17 0.209 0.047 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 17 2.713 -1.214 -2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.558 -0.293 -3.690 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.419 1.233 -3.665 1.00 0.00 H new ATOM 0 HG LEU A 17 3.097 -1.096 -4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.131 -1.205 -6.742 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.942 -1.714 -5.520 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.833 -0.093 -6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.835 0.535 -6.178 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.538 1.647 -5.680 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.861 1.263 -4.554 1.00 0.00 H new ATOM 300 N LEU A 18 2.845 1.876 -1.340 1.00 0.00 N ATOM 301 CA LEU A 18 3.796 2.930 -0.877 1.00 0.00 C ATOM 302 C LEU A 18 4.603 2.405 0.315 1.00 0.00 C ATOM 303 O LEU A 18 5.776 2.696 0.461 1.00 0.00 O ATOM 304 CB LEU A 18 2.914 4.116 -0.460 1.00 0.00 C ATOM 305 CG LEU A 18 3.552 5.441 -0.907 1.00 0.00 C ATOM 306 CD1 LEU A 18 4.927 5.603 -0.253 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.706 5.454 -2.432 1.00 0.00 C ATOM 0 H LEU A 18 1.860 2.091 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 18 4.510 3.218 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.923 4.014 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.781 4.116 0.622 1.00 0.00 H new ATOM 0 HG LEU A 18 2.908 6.266 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.374 6.544 -0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.816 5.605 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.571 4.775 -0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.159 6.395 -2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.343 4.625 -2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.726 5.351 -2.898 1.00 0.00 H new ATOM 319 N ALA A 19 3.981 1.617 1.154 1.00 0.00 N ATOM 320 CA ALA A 19 4.699 1.044 2.336 1.00 0.00 C ATOM 321 C ALA A 19 5.822 0.114 1.859 1.00 0.00 C ATOM 322 O ALA A 19 6.910 0.107 2.407 1.00 0.00 O ATOM 323 CB ALA A 19 3.639 0.257 3.111 1.00 0.00 C ATOM 0 H ALA A 19 3.002 1.344 1.072 1.00 0.00 H new ATOM 0 HA ALA A 19 5.158 1.814 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.093 -0.193 3.994 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.838 0.930 3.418 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.230 -0.527 2.474 1.00 0.00 H new ATOM 329 N ALA A 20 5.567 -0.660 0.829 1.00 0.00 N ATOM 330 CA ALA A 20 6.619 -1.579 0.296 1.00 0.00 C ATOM 331 C ALA A 20 7.800 -0.759 -0.238 1.00 0.00 C ATOM 332 O ALA A 20 8.948 -1.123 -0.065 1.00 0.00 O ATOM 333 CB ALA A 20 5.942 -2.354 -0.838 1.00 0.00 C ATOM 0 H ALA A 20 4.675 -0.693 0.336 1.00 0.00 H new ATOM 0 HA ALA A 20 7.011 -2.250 1.060 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.655 -3.051 -1.279 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.091 -2.908 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.598 -1.656 -1.601 1.00 0.00 H new ATOM 339 N GLY A 21 7.521 0.357 -0.875 1.00 0.00 N ATOM 340 CA GLY A 21 8.617 1.219 -1.411 1.00 0.00 C ATOM 341 C GLY A 21 9.407 1.823 -0.246 1.00 0.00 C ATOM 342 O GLY A 21 10.614 1.948 -0.309 1.00 0.00 O ATOM 0 H GLY A 21 6.578 0.705 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.279 0.631 -2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.200 2.012 -2.032 1.00 0.00 H new ATOM 346 N VAL A 22 8.738 2.186 0.825 1.00 0.00 N ATOM 347 CA VAL A 22 9.457 2.767 2.003 1.00 0.00 C ATOM 348 C VAL A 22 10.458 1.739 2.552 1.00 0.00 C ATOM 349 O VAL A 22 11.562 2.079 2.936 1.00 0.00 O ATOM 350 CB VAL A 22 8.365 3.077 3.039 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.006 3.535 4.352 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.455 4.190 2.509 1.00 0.00 C ATOM 0 H VAL A 22 7.727 2.105 0.933 1.00 0.00 H new ATOM 0 HA VAL A 22 10.022 3.663 1.747 1.00 0.00 H new ATOM 0 HB VAL A 22 7.779 2.175 3.217 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.226 3.753 5.081 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.652 2.746 4.736 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.597 4.433 4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.681 4.409 3.245 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.046 5.087 2.327 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.989 3.867 1.578 1.00 0.00 H new ATOM 362 N GLY A 23 10.079 0.481 2.577 1.00 0.00 N ATOM 363 CA GLY A 23 11.001 -0.579 3.084 1.00 0.00 C ATOM 364 C GLY A 23 12.204 -0.703 2.144 1.00 0.00 C ATOM 365 O GLY A 23 13.338 -0.730 2.580 1.00 0.00 O ATOM 0 H GLY A 23 9.167 0.146 2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.337 -0.332 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.476 -1.532 3.148 1.00 0.00 H new ATOM 369 N ILE A 24 11.965 -0.766 0.854 1.00 0.00 N ATOM 370 CA ILE A 24 13.101 -0.877 -0.117 1.00 0.00 C ATOM 371 C ILE A 24 13.916 0.426 -0.124 1.00 0.00 C ATOM 372 O ILE A 24 15.108 0.410 -0.365 1.00 0.00 O ATOM 373 CB ILE A 24 12.446 -1.162 -1.486 1.00 0.00 C ATOM 374 CG1 ILE A 24 13.277 -2.209 -2.235 1.00 0.00 C ATOM 375 CG2 ILE A 24 12.365 0.114 -2.333 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.950 -3.604 -1.698 1.00 0.00 C ATOM 0 H ILE A 24 11.036 -0.745 0.433 1.00 0.00 H new ATOM 0 HA ILE A 24 13.802 -1.670 0.144 1.00 0.00 H new ATOM 0 HB ILE A 24 11.435 -1.531 -1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.065 -2.160 -3.303 1.00 0.00 H new ATOM 0 HG13 ILE A 24 14.340 -2.001 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.900 -0.115 -3.292 1.00 0.00 H new ATOM 0 HG22 ILE A 24 11.769 0.861 -1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.369 0.504 -2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 24 13.542 -4.347 -2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.185 -3.649 -0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.890 -3.811 -1.844 1.00 0.00 H new ATOM 388 N TYR A 25 13.292 1.548 0.163 1.00 0.00 N ATOM 389 CA TYR A 25 14.048 2.841 0.198 1.00 0.00 C ATOM 390 C TYR A 25 15.092 2.803 1.323 1.00 0.00 C ATOM 391 O TYR A 25 16.067 3.531 1.300 1.00 0.00 O ATOM 392 CB TYR A 25 13.002 3.924 0.468 1.00 0.00 C ATOM 393 CG TYR A 25 13.638 5.283 0.302 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.701 5.877 -0.965 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.168 5.948 1.413 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.294 7.136 -1.119 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.761 7.206 1.260 1.00 0.00 C ATOM 398 CZ TYR A 25 14.823 7.800 -0.006 1.00 0.00 C ATOM 399 OH TYR A 25 15.408 9.040 -0.158 1.00 0.00 O ATOM 0 H TYR A 25 12.297 1.622 0.373 1.00 0.00 H new ATOM 0 HA TYR A 25 14.582 3.030 -0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.163 3.816 -0.220 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.603 3.817 1.477 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.292 5.364 -1.823 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.119 5.490 2.390 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.343 7.594 -2.096 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.171 7.718 2.118 1.00 0.00 H new ATOM 0 HH TYR A 25 15.723 9.362 0.712 1.00 0.00 H new ATOM 409 N LEU A 26 14.902 1.948 2.300 1.00 0.00 N ATOM 410 CA LEU A 26 15.890 1.840 3.414 1.00 0.00 C ATOM 411 C LEU A 26 17.040 0.907 2.998 1.00 0.00 C ATOM 412 O LEU A 26 18.124 0.964 3.548 1.00 0.00 O ATOM 413 CB LEU A 26 15.112 1.240 4.589 1.00 0.00 C ATOM 414 CG LEU A 26 14.106 2.267 5.120 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.913 1.540 5.742 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.779 3.142 6.180 1.00 0.00 C ATOM 0 H LEU A 26 14.102 1.320 2.372 1.00 0.00 H new ATOM 0 HA LEU A 26 16.329 2.803 3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.591 0.337 4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.800 0.947 5.382 1.00 0.00 H new ATOM 0 HG LEU A 26 13.761 2.894 4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.198 2.271 6.119 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.432 0.918 4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.258 0.912 6.564 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.063 3.872 6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.126 2.516 7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.628 3.662 5.737 1.00 0.00 H new ATOM 428 N LEU A 27 16.811 0.051 2.021 1.00 0.00 N ATOM 429 CA LEU A 27 17.887 -0.881 1.564 1.00 0.00 C ATOM 430 C LEU A 27 18.052 -0.853 0.023 1.00 0.00 C ATOM 431 O LEU A 27 18.160 -1.898 -0.594 1.00 0.00 O ATOM 432 CB LEU A 27 17.400 -2.260 2.023 1.00 0.00 C ATOM 433 CG LEU A 27 18.576 -3.241 2.055 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.288 -3.146 3.406 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.056 -4.667 1.852 1.00 0.00 C ATOM 0 H LEU A 27 15.924 -0.038 1.525 1.00 0.00 H new ATOM 0 HA LEU A 27 18.861 -0.611 1.971 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.949 -2.186 3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.627 -2.626 1.347 1.00 0.00 H new ATOM 0 HG LEU A 27 19.277 -2.991 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 27 20.124 -3.845 3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.659 -2.131 3.551 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.588 -3.394 4.204 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.892 -5.366 1.875 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.354 -4.915 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.551 -4.736 0.889 1.00 0.00 H new ATOM 447 N PRO A 28 18.079 0.333 -0.561 1.00 0.00 N ATOM 448 CA PRO A 28 18.246 0.447 -2.027 1.00 0.00 C ATOM 449 C PRO A 28 19.739 0.524 -2.388 1.00 0.00 C ATOM 450 O PRO A 28 20.202 -0.147 -3.289 1.00 0.00 O ATOM 451 CB PRO A 28 17.531 1.755 -2.355 1.00 0.00 C ATOM 452 CG PRO A 28 17.560 2.569 -1.092 1.00 0.00 C ATOM 453 CD PRO A 28 17.956 1.659 0.053 1.00 0.00 C ATOM 0 HA PRO A 28 17.847 -0.403 -2.581 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.031 2.280 -3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.506 1.570 -2.677 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.270 3.391 -1.186 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.582 3.012 -0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 28 18.895 1.976 0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.204 1.663 0.842 1.00 0.00 H new ATOM 461 N ASN A 29 20.487 1.336 -1.680 1.00 0.00 N ATOM 462 CA ASN A 29 21.950 1.462 -1.960 1.00 0.00 C ATOM 463 C ASN A 29 22.756 0.794 -0.840 1.00 0.00 C ATOM 464 O ASN A 29 23.776 0.180 -1.085 1.00 0.00 O ATOM 465 CB ASN A 29 22.222 2.970 -1.996 1.00 0.00 C ATOM 466 CG ASN A 29 22.577 3.392 -3.423 1.00 0.00 C ATOM 467 OD1 ASN A 29 23.737 3.509 -3.763 1.00 0.00 O ATOM 468 ND2 ASN A 29 21.621 3.629 -4.281 1.00 0.00 N ATOM 0 H ASN A 29 20.144 1.919 -0.917 1.00 0.00 H new ATOM 0 HA ASN A 29 22.237 0.978 -2.893 1.00 0.00 H new ATOM 0 HB2 ASN A 29 21.344 3.517 -1.652 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.039 3.219 -1.318 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.850 3.912 -5.234 1.00 0.00 H new ATOM 0 HD22 ASN A 29 20.646 3.531 -3.998 1.00 0.00 H new ATOM 475 N ARG A 30 22.299 0.907 0.385 1.00 0.00 N ATOM 476 CA ARG A 30 23.029 0.275 1.528 1.00 0.00 C ATOM 477 C ARG A 30 22.774 -1.240 1.548 1.00 0.00 C ATOM 478 O ARG A 30 23.713 -1.971 1.812 1.00 0.00 O ATOM 479 CB ARG A 30 22.451 0.945 2.781 1.00 0.00 C ATOM 480 CG ARG A 30 22.983 0.251 4.040 1.00 0.00 C ATOM 481 CD ARG A 30 21.918 -0.702 4.593 1.00 0.00 C ATOM 482 NE ARG A 30 20.849 0.182 5.143 1.00 0.00 N ATOM 483 CZ ARG A 30 20.928 0.615 6.373 1.00 0.00 C ATOM 484 NH1 ARG A 30 20.442 -0.105 7.351 1.00 0.00 N ATOM 485 NH2 ARG A 30 21.499 1.766 6.625 1.00 0.00 N ATOM 486 OXT ARG A 30 21.645 -1.642 1.302 1.00 0.00 O ATOM 0 H ARG A 30 21.450 1.411 0.642 1.00 0.00 H new ATOM 0 HA ARG A 30 24.109 0.408 1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.721 2.001 2.796 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.362 0.895 2.761 1.00 0.00 H new ATOM 0 HG2 ARG A 30 23.893 -0.302 3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 30 23.246 0.994 4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.527 -1.352 3.810 1.00 0.00 H new ATOM 0 HD3 ARG A 30 22.332 -1.348 5.367 1.00 0.00 H new ATOM 0 HE ARG A 30 20.057 0.448 4.559 1.00 0.00 H new ATOM 0 HH11 ARG A 30 20.002 -1.004 7.153 1.00 0.00 H new ATOM 0 HH12 ARG A 30 20.503 0.232 8.312 1.00 0.00 H new ATOM 0 HH21 ARG A 30 21.882 2.324 5.861 1.00 0.00 H new ATOM 0 HH22 ARG A 30 21.561 2.105 7.585 1.00 0.00 H new TER 500 ARG A 30