USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 289 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 4:sc= 0.688 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 155:sc= -0.118 (180deg=-1.38) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -0.192 K(o=-0.19,f=-4.1!) USER MOD Single : A 28 ASN : amide:sc= -0.0195 X(o=-0.019,f=-0.51) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.517 -13.310 0.940 1.00 0.00 N ATOM 2 CA GLY A 1 2.241 -12.649 1.143 1.00 0.00 C ATOM 3 C GLY A 1 1.429 -12.554 -0.134 1.00 0.00 C ATOM 4 O GLY A 1 1.503 -11.556 -0.851 1.00 0.00 O ATOM 0 H1 GLY A 1 4.034 -13.350 1.841 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.356 -14.276 0.590 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.077 -12.778 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.669 -13.193 1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.413 -11.647 1.537 1.00 0.00 H new ATOM 8 N SER A 2 0.652 -13.594 -0.419 1.00 0.00 N ATOM 9 CA SER A 2 -0.173 -13.625 -1.621 1.00 0.00 C ATOM 10 C SER A 2 -1.271 -12.568 -1.553 1.00 0.00 C ATOM 11 O SER A 2 -1.530 -11.863 -2.529 1.00 0.00 O ATOM 12 CB SER A 2 -0.795 -15.011 -1.803 1.00 0.00 C ATOM 13 OG SER A 2 0.206 -16.000 -1.972 1.00 0.00 O ATOM 0 H SER A 2 0.576 -14.426 0.166 1.00 0.00 H new ATOM 0 HA SER A 2 0.466 -13.406 -2.476 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.409 -15.255 -0.936 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.456 -15.006 -2.670 1.00 0.00 H new ATOM 0 HG SER A 2 -0.216 -16.877 -2.085 1.00 0.00 H new ATOM 19 N SER A 3 -1.913 -12.464 -0.394 1.00 0.00 N ATOM 20 CA SER A 3 -2.986 -11.496 -0.200 1.00 0.00 C ATOM 21 C SER A 3 -2.472 -10.071 -0.379 1.00 0.00 C ATOM 22 O SER A 3 -1.610 -9.612 0.368 1.00 0.00 O ATOM 23 CB SER A 3 -3.600 -11.656 1.193 1.00 0.00 C ATOM 24 OG SER A 3 -2.736 -11.146 2.193 1.00 0.00 O ATOM 0 H SER A 3 -1.709 -13.038 0.424 1.00 0.00 H new ATOM 0 HA SER A 3 -3.752 -11.685 -0.952 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.556 -11.135 1.234 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.802 -12.710 1.386 1.00 0.00 H new ATOM 0 HG SER A 3 -1.946 -10.747 1.771 1.00 0.00 H new ATOM 30 N GLY A 4 -3.008 -9.377 -1.378 1.00 0.00 N ATOM 31 CA GLY A 4 -2.592 -8.011 -1.639 1.00 0.00 C ATOM 32 C GLY A 4 -2.265 -7.774 -3.101 1.00 0.00 C ATOM 33 O GLY A 4 -1.157 -8.062 -3.551 1.00 0.00 O ATOM 0 H GLY A 4 -3.723 -9.736 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.384 -7.328 -1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.717 -7.778 -1.032 1.00 0.00 H new ATOM 37 N SER A 5 -3.234 -7.249 -3.844 1.00 0.00 N ATOM 38 CA SER A 5 -3.046 -6.978 -5.264 1.00 0.00 C ATOM 39 C SER A 5 -2.049 -5.844 -5.474 1.00 0.00 C ATOM 40 O SER A 5 -1.331 -5.810 -6.474 1.00 0.00 O ATOM 41 CB SER A 5 -4.383 -6.625 -5.920 1.00 0.00 C ATOM 42 OG SER A 5 -4.885 -5.396 -5.425 1.00 0.00 O ATOM 0 H SER A 5 -4.157 -7.003 -3.486 1.00 0.00 H new ATOM 0 HA SER A 5 -2.648 -7.879 -5.730 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.256 -6.561 -7.001 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.105 -7.419 -5.731 1.00 0.00 H new ATOM 0 HG SER A 5 -5.739 -5.192 -5.861 1.00 0.00 H new ATOM 48 N SER A 6 -2.010 -4.914 -4.524 1.00 0.00 N ATOM 49 CA SER A 6 -1.104 -3.776 -4.606 1.00 0.00 C ATOM 50 C SER A 6 0.346 -4.240 -4.706 1.00 0.00 C ATOM 51 O SER A 6 0.647 -5.418 -4.513 1.00 0.00 O ATOM 52 CB SER A 6 -1.278 -2.870 -3.383 1.00 0.00 C ATOM 53 OG SER A 6 -1.183 -3.614 -2.181 1.00 0.00 O ATOM 0 H SER A 6 -2.596 -4.927 -3.689 1.00 0.00 H new ATOM 0 HA SER A 6 -1.349 -3.213 -5.506 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.517 -2.090 -3.393 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.246 -2.371 -3.430 1.00 0.00 H new ATOM 0 HG SER A 6 -1.296 -3.013 -1.415 1.00 0.00 H new ATOM 59 N GLY A 7 1.241 -3.304 -5.009 1.00 0.00 N ATOM 60 CA GLY A 7 2.649 -3.637 -5.131 1.00 0.00 C ATOM 61 C GLY A 7 3.546 -2.425 -4.975 1.00 0.00 C ATOM 62 O GLY A 7 4.322 -2.098 -5.873 1.00 0.00 O ATOM 0 H GLY A 7 1.017 -2.322 -5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.911 -4.379 -4.376 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.828 -4.095 -6.104 1.00 0.00 H new ATOM 66 N LEU A 8 3.439 -1.755 -3.833 1.00 0.00 N ATOM 67 CA LEU A 8 4.247 -0.571 -3.562 1.00 0.00 C ATOM 68 C LEU A 8 5.702 -0.950 -3.305 1.00 0.00 C ATOM 69 O LEU A 8 6.012 -2.059 -2.870 1.00 0.00 O ATOM 70 CB LEU A 8 3.685 0.189 -2.360 1.00 0.00 C ATOM 71 CG LEU A 8 2.549 1.168 -2.655 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.942 1.690 -1.361 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.047 2.321 -3.514 1.00 0.00 C ATOM 0 H LEU A 8 2.801 -2.011 -3.080 1.00 0.00 H new ATOM 0 HA LEU A 8 4.210 0.073 -4.441 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.330 -0.538 -1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.500 0.740 -1.891 1.00 0.00 H new ATOM 0 HG LEU A 8 1.774 0.637 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.135 2.385 -1.592 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.547 0.855 -0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.709 2.204 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.224 3.008 -3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.842 2.850 -2.988 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.432 1.932 -4.457 1.00 0.00 H new ATOM 85 N PRO A 9 6.616 -0.008 -3.578 1.00 0.00 N ATOM 86 CA PRO A 9 8.053 -0.219 -3.381 1.00 0.00 C ATOM 87 C PRO A 9 8.430 -0.298 -1.905 1.00 0.00 C ATOM 88 O PRO A 9 7.591 -0.092 -1.030 1.00 0.00 O ATOM 89 CB PRO A 9 8.686 1.015 -4.030 1.00 0.00 C ATOM 90 CG PRO A 9 7.628 2.062 -3.963 1.00 0.00 C ATOM 91 CD PRO A 9 6.317 1.337 -4.099 1.00 0.00 C ATOM 0 HA PRO A 9 8.389 -1.163 -3.811 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.585 1.326 -3.497 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.980 0.814 -5.060 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.677 2.606 -3.020 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.753 2.795 -4.760 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.527 1.823 -3.526 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.983 1.301 -5.136 1.00 0.00 H new ATOM 99 N GLU A 10 9.698 -0.595 -1.639 1.00 0.00 N ATOM 100 CA GLU A 10 10.186 -0.700 -0.268 1.00 0.00 C ATOM 101 C GLU A 10 10.264 0.675 0.388 1.00 0.00 C ATOM 102 O GLU A 10 10.900 1.589 -0.133 1.00 0.00 O ATOM 103 CB GLU A 10 11.561 -1.368 -0.242 1.00 0.00 C ATOM 104 CG GLU A 10 11.929 -1.953 1.110 1.00 0.00 C ATOM 105 CD GLU A 10 13.429 -2.049 1.316 1.00 0.00 C ATOM 106 OE1 GLU A 10 14.035 -3.022 0.821 1.00 0.00 O ATOM 107 OE2 GLU A 10 13.996 -1.151 1.974 1.00 0.00 O ATOM 0 H GLU A 10 10.405 -0.767 -2.353 1.00 0.00 H new ATOM 0 HA GLU A 10 9.482 -1.313 0.295 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.584 -2.161 -0.990 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.316 -0.636 -0.529 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.497 -1.337 1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.489 -2.946 1.204 1.00 0.00 H new ATOM 114 N GLY A 11 9.609 0.813 1.538 1.00 0.00 N ATOM 115 CA GLY A 11 9.615 2.079 2.247 1.00 0.00 C ATOM 116 C GLY A 11 8.303 2.826 2.114 1.00 0.00 C ATOM 117 O GLY A 11 7.816 3.416 3.078 1.00 0.00 O ATOM 0 H GLY A 11 9.075 0.071 1.990 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.822 1.900 3.302 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.424 2.702 1.865 1.00 0.00 H new ATOM 121 N TRP A 12 7.729 2.800 0.916 1.00 0.00 N ATOM 122 CA TRP A 12 6.465 3.481 0.660 1.00 0.00 C ATOM 123 C TRP A 12 5.308 2.751 1.332 1.00 0.00 C ATOM 124 O TRP A 12 5.250 1.521 1.323 1.00 0.00 O ATOM 125 CB TRP A 12 6.215 3.585 -0.845 1.00 0.00 C ATOM 126 CG TRP A 12 7.045 4.639 -1.513 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.352 4.534 -1.893 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.623 5.959 -1.879 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.769 5.707 -2.473 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.727 6.597 -2.477 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.422 6.661 -1.760 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.662 7.904 -2.953 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.359 7.958 -2.234 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.473 8.568 -2.825 1.00 0.00 C ATOM 0 H TRP A 12 8.119 2.315 0.108 1.00 0.00 H new ATOM 0 HA TRP A 12 6.529 4.485 1.080 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.423 2.621 -1.308 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.160 3.800 -1.017 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.968 3.657 -1.757 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.703 5.887 -2.841 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.558 6.199 -1.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.520 8.377 -3.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.435 8.511 -2.147 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.391 9.582 -3.187 1.00 0.00 H new ATOM 145 N GLU A 13 4.387 3.515 1.912 1.00 0.00 N ATOM 146 CA GLU A 13 3.232 2.939 2.589 1.00 0.00 C ATOM 147 C GLU A 13 1.934 3.529 2.045 1.00 0.00 C ATOM 148 O GLU A 13 1.926 4.619 1.474 1.00 0.00 O ATOM 149 CB GLU A 13 3.322 3.179 4.096 1.00 0.00 C ATOM 150 CG GLU A 13 2.260 2.444 4.896 1.00 0.00 C ATOM 151 CD GLU A 13 2.649 2.254 6.348 1.00 0.00 C ATOM 152 OE1 GLU A 13 2.422 3.184 7.150 1.00 0.00 O ATOM 153 OE2 GLU A 13 3.182 1.175 6.684 1.00 0.00 O ATOM 0 H GLU A 13 4.419 4.534 1.926 1.00 0.00 H new ATOM 0 HA GLU A 13 3.231 1.865 2.400 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.307 2.870 4.446 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.236 4.248 4.291 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.323 2.999 4.845 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.078 1.470 4.442 1.00 0.00 H new ATOM 160 N MET A 14 0.837 2.799 2.227 1.00 0.00 N ATOM 161 CA MET A 14 -0.468 3.251 1.756 1.00 0.00 C ATOM 162 C MET A 14 -1.372 3.615 2.929 1.00 0.00 C ATOM 163 O MET A 14 -1.392 2.925 3.948 1.00 0.00 O ATOM 164 CB MET A 14 -1.128 2.166 0.903 1.00 0.00 C ATOM 165 CG MET A 14 -2.476 2.579 0.333 1.00 0.00 C ATOM 166 SD MET A 14 -2.880 1.709 -1.194 1.00 0.00 S ATOM 167 CE MET A 14 -3.626 3.029 -2.148 1.00 0.00 C ATOM 0 H MET A 14 0.826 1.894 2.696 1.00 0.00 H new ATOM 0 HA MET A 14 -0.320 4.142 1.146 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.460 1.904 0.082 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.258 1.268 1.508 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.253 2.387 1.073 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.473 3.653 0.145 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.526 2.811 -3.211 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.682 3.111 -1.892 1.00 0.00 H new ATOM 0 HE3 MET A 14 -3.124 3.970 -1.922 1.00 0.00 H new ATOM 177 N ARG A 15 -2.121 4.702 2.777 1.00 0.00 N ATOM 178 CA ARG A 15 -3.027 5.158 3.824 1.00 0.00 C ATOM 179 C ARG A 15 -4.136 6.030 3.242 1.00 0.00 C ATOM 180 O ARG A 15 -4.067 6.452 2.088 1.00 0.00 O ATOM 181 CB ARG A 15 -2.257 5.938 4.891 1.00 0.00 C ATOM 182 CG ARG A 15 -1.231 5.100 5.638 1.00 0.00 C ATOM 183 CD ARG A 15 -0.900 5.703 6.994 1.00 0.00 C ATOM 184 NE ARG A 15 -1.778 5.200 8.047 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.988 5.836 9.194 1.00 0.00 C ATOM 186 NH1 ARG A 15 -1.386 6.992 9.435 1.00 0.00 N ATOM 187 NH2 ARG A 15 -2.801 5.313 10.103 1.00 0.00 N ATOM 0 H ARG A 15 -2.118 5.283 1.939 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.482 4.280 4.283 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.751 6.780 4.419 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.966 6.353 5.608 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.614 4.088 5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.322 5.020 5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.136 5.478 7.248 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.986 6.788 6.939 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.256 4.312 7.893 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.759 7.396 8.739 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.549 7.478 10.317 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.264 4.423 9.921 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.962 5.801 10.984 1.00 0.00 H new ATOM 201 N PHE A 16 -5.157 6.297 4.050 1.00 0.00 N ATOM 202 CA PHE A 16 -6.281 7.118 3.616 1.00 0.00 C ATOM 203 C PHE A 16 -6.589 8.205 4.640 1.00 0.00 C ATOM 204 O PHE A 16 -6.689 7.936 5.838 1.00 0.00 O ATOM 205 CB PHE A 16 -7.519 6.247 3.392 1.00 0.00 C ATOM 206 CG PHE A 16 -7.354 5.242 2.288 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.576 4.110 2.473 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.978 5.429 1.064 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.422 3.185 1.458 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.827 4.507 0.046 1.00 0.00 C ATOM 211 CZ PHE A 16 -7.049 3.383 0.243 1.00 0.00 C ATOM 0 H PHE A 16 -5.229 5.957 5.009 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.007 7.597 2.676 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.756 5.722 4.317 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.369 6.890 3.163 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.085 3.949 3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.589 6.305 0.905 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.812 2.308 1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.317 4.665 -0.903 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.931 2.660 -0.551 1.00 0.00 H new ATOM 221 N THR A 17 -6.738 9.437 4.161 1.00 0.00 N ATOM 222 CA THR A 17 -7.032 10.566 5.033 1.00 0.00 C ATOM 223 C THR A 17 -8.436 10.459 5.617 1.00 0.00 C ATOM 224 O THR A 17 -9.256 9.668 5.149 1.00 0.00 O ATOM 225 CB THR A 17 -6.902 11.905 4.283 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.825 11.946 3.189 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.485 12.098 3.765 1.00 0.00 C ATOM 0 H THR A 17 -6.660 9.677 3.173 1.00 0.00 H new ATOM 0 HA THR A 17 -6.301 10.538 5.841 1.00 0.00 H new ATOM 0 HB THR A 17 -7.131 12.711 4.980 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.737 12.801 2.719 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.417 13.050 3.239 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.788 12.096 4.603 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.234 11.287 3.082 1.00 0.00 H new ATOM 235 N VAL A 18 -8.710 11.259 6.642 1.00 0.00 N ATOM 236 CA VAL A 18 -10.016 11.256 7.288 1.00 0.00 C ATOM 237 C VAL A 18 -11.139 11.205 6.259 1.00 0.00 C ATOM 238 O VAL A 18 -12.194 10.619 6.503 1.00 0.00 O ATOM 239 CB VAL A 18 -10.206 12.498 8.178 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.966 13.770 7.379 1.00 0.00 C ATOM 241 CG2 VAL A 18 -11.596 12.503 8.797 1.00 0.00 C ATOM 0 H VAL A 18 -8.043 11.919 7.043 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.058 10.363 7.911 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.474 12.460 8.985 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.105 14.637 8.025 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.948 13.768 6.988 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.673 13.818 6.550 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.712 13.388 9.423 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.346 12.516 8.006 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.726 11.608 9.406 1.00 0.00 H new ATOM 251 N ASP A 19 -10.905 11.823 5.106 1.00 0.00 N ATOM 252 CA ASP A 19 -11.896 11.848 4.037 1.00 0.00 C ATOM 253 C ASP A 19 -11.980 10.492 3.341 1.00 0.00 C ATOM 254 O ASP A 19 -13.059 10.048 2.954 1.00 0.00 O ATOM 255 CB ASP A 19 -11.553 12.937 3.019 1.00 0.00 C ATOM 256 CG ASP A 19 -12.185 12.684 1.665 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.292 12.106 1.625 1.00 0.00 O ATOM 258 OD2 ASP A 19 -11.575 13.065 0.645 1.00 0.00 O ATOM 0 H ASP A 19 -10.037 12.313 4.888 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.867 12.069 4.481 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.887 13.903 3.398 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.471 12.997 2.906 1.00 0.00 H new ATOM 263 N GLY A 20 -10.831 9.841 3.187 1.00 0.00 N ATOM 264 CA GLY A 20 -10.796 8.543 2.537 1.00 0.00 C ATOM 265 C GLY A 20 -10.154 8.598 1.165 1.00 0.00 C ATOM 266 O GLY A 20 -10.631 7.966 0.224 1.00 0.00 O ATOM 0 H GLY A 20 -9.925 10.188 3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.246 7.841 3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.812 8.159 2.444 1.00 0.00 H new ATOM 270 N ILE A 21 -9.070 9.359 1.051 1.00 0.00 N ATOM 271 CA ILE A 21 -8.363 9.495 -0.216 1.00 0.00 C ATOM 272 C ILE A 21 -7.133 8.595 -0.258 1.00 0.00 C ATOM 273 O ILE A 21 -6.352 8.524 0.690 1.00 0.00 O ATOM 274 CB ILE A 21 -7.929 10.952 -0.465 1.00 0.00 C ATOM 275 CG1 ILE A 21 -9.148 11.875 -0.481 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.160 11.059 -1.773 1.00 0.00 C ATOM 277 CD1 ILE A 21 -8.803 13.335 -0.286 1.00 0.00 C ATOM 0 H ILE A 21 -8.663 9.890 1.821 1.00 0.00 H new ATOM 0 HA ILE A 21 -9.058 9.193 -1.000 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.272 11.263 0.347 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.670 11.757 -1.430 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.839 11.565 0.303 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.860 12.094 -1.935 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.273 10.427 -1.726 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.795 10.732 -2.596 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.716 13.931 -0.309 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.308 13.466 0.676 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.137 13.661 -1.085 1.00 0.00 H new ATOM 289 N PRO A 22 -6.954 7.891 -1.386 1.00 0.00 N ATOM 290 CA PRO A 22 -5.818 6.984 -1.581 1.00 0.00 C ATOM 291 C PRO A 22 -4.497 7.731 -1.721 1.00 0.00 C ATOM 292 O PRO A 22 -4.110 8.128 -2.821 1.00 0.00 O ATOM 293 CB PRO A 22 -6.163 6.259 -2.884 1.00 0.00 C ATOM 294 CG PRO A 22 -7.061 7.198 -3.614 1.00 0.00 C ATOM 295 CD PRO A 22 -7.844 7.927 -2.557 1.00 0.00 C ATOM 0 HA PRO A 22 -5.678 6.317 -0.730 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.267 6.038 -3.463 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.659 5.308 -2.689 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.485 7.895 -4.223 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.725 6.658 -4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.070 8.950 -2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.796 7.437 -2.353 1.00 0.00 H new ATOM 303 N TYR A 23 -3.808 7.920 -0.601 1.00 0.00 N ATOM 304 CA TYR A 23 -2.530 8.622 -0.599 1.00 0.00 C ATOM 305 C TYR A 23 -1.416 7.725 -0.067 1.00 0.00 C ATOM 306 O TYR A 23 -1.650 6.860 0.777 1.00 0.00 O ATOM 307 CB TYR A 23 -2.623 9.894 0.246 1.00 0.00 C ATOM 308 CG TYR A 23 -2.510 9.642 1.733 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.548 9.041 2.436 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.367 10.004 2.434 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.448 8.810 3.795 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.258 9.776 3.792 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.303 9.179 4.468 1.00 0.00 C ATOM 314 OH TYR A 23 -2.200 8.949 5.821 1.00 0.00 O ATOM 0 H TYR A 23 -4.113 7.597 0.317 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.293 8.894 -1.628 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.834 10.581 -0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.573 10.388 0.041 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.446 8.750 1.912 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.548 10.472 1.908 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.263 8.343 4.327 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.361 10.063 4.321 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.330 9.267 6.142 1.00 0.00 H new ATOM 324 N PHE A 24 -0.203 7.939 -0.567 1.00 0.00 N ATOM 325 CA PHE A 24 0.948 7.150 -0.144 1.00 0.00 C ATOM 326 C PHE A 24 1.897 7.988 0.709 1.00 0.00 C ATOM 327 O PHE A 24 2.078 9.181 0.467 1.00 0.00 O ATOM 328 CB PHE A 24 1.692 6.599 -1.362 1.00 0.00 C ATOM 329 CG PHE A 24 0.791 5.932 -2.362 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.342 4.638 -2.156 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.394 6.600 -3.510 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.487 4.021 -3.075 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.435 5.989 -4.432 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.875 4.699 -4.215 1.00 0.00 C ATOM 0 H PHE A 24 0.008 8.652 -1.265 1.00 0.00 H new ATOM 0 HA PHE A 24 0.584 6.317 0.458 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.225 7.414 -1.852 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.442 5.883 -1.027 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.643 4.104 -1.267 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.736 7.609 -3.686 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.830 3.012 -2.902 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.738 6.521 -5.322 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.522 4.220 -4.935 1.00 0.00 H new ATOM 344 N VAL A 25 2.499 7.353 1.710 1.00 0.00 N ATOM 345 CA VAL A 25 3.430 8.038 2.600 1.00 0.00 C ATOM 346 C VAL A 25 4.812 7.399 2.546 1.00 0.00 C ATOM 347 O VAL A 25 4.949 6.181 2.659 1.00 0.00 O ATOM 348 CB VAL A 25 2.926 8.026 4.055 1.00 0.00 C ATOM 349 CG1 VAL A 25 3.866 8.818 4.951 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.511 8.577 4.133 1.00 0.00 C ATOM 0 H VAL A 25 2.359 6.366 1.925 1.00 0.00 H new ATOM 0 HA VAL A 25 3.497 9.070 2.256 1.00 0.00 H new ATOM 0 HB VAL A 25 2.909 6.995 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.494 8.799 5.976 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.861 8.374 4.918 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.917 9.850 4.603 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.171 8.561 5.168 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.499 9.602 3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.847 7.963 3.524 1.00 0.00 H new ATOM 360 N ASP A 26 5.836 8.229 2.373 1.00 0.00 N ATOM 361 CA ASP A 26 7.209 7.744 2.306 1.00 0.00 C ATOM 362 C ASP A 26 7.862 7.770 3.685 1.00 0.00 C ATOM 363 O ASP A 26 8.212 8.834 4.197 1.00 0.00 O ATOM 364 CB ASP A 26 8.024 8.591 1.327 1.00 0.00 C ATOM 365 CG ASP A 26 9.144 7.805 0.674 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.743 6.948 1.356 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.422 8.047 -0.519 1.00 0.00 O ATOM 0 H ASP A 26 5.740 9.240 2.277 1.00 0.00 H new ATOM 0 HA ASP A 26 7.188 6.713 1.953 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.363 8.986 0.555 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.445 9.447 1.855 1.00 0.00 H new ATOM 372 N HIS A 27 8.023 6.592 4.279 1.00 0.00 N ATOM 373 CA HIS A 27 8.633 6.480 5.599 1.00 0.00 C ATOM 374 C HIS A 27 10.097 6.905 5.559 1.00 0.00 C ATOM 375 O HIS A 27 10.574 7.606 6.451 1.00 0.00 O ATOM 376 CB HIS A 27 8.522 5.044 6.115 1.00 0.00 C ATOM 377 CG HIS A 27 7.194 4.731 6.732 1.00 0.00 C ATOM 378 ND1 HIS A 27 6.846 5.119 8.009 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.124 4.064 6.239 1.00 0.00 C ATOM 380 CE1 HIS A 27 5.621 4.703 8.276 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.159 4.060 7.218 1.00 0.00 N ATOM 0 H HIS A 27 7.740 5.703 3.868 1.00 0.00 H new ATOM 0 HA HIS A 27 8.098 7.145 6.277 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.701 4.355 5.290 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.306 4.870 6.852 1.00 0.00 H new ATOM 0 HD1 HIS A 27 7.442 5.645 8.648 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.044 3.618 5.259 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.088 4.861 9.202 1.00 0.00 H new ATOM 389 N ASN A 28 10.805 6.477 4.518 1.00 0.00 N ATOM 390 CA ASN A 28 12.216 6.814 4.362 1.00 0.00 C ATOM 391 C ASN A 28 12.390 8.298 4.055 1.00 0.00 C ATOM 392 O ASN A 28 12.957 9.045 4.852 1.00 0.00 O ATOM 393 CB ASN A 28 12.842 5.973 3.248 1.00 0.00 C ATOM 394 CG ASN A 28 13.141 4.554 3.694 1.00 0.00 C ATOM 395 OD1 ASN A 28 13.665 4.332 4.785 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.811 3.586 2.846 1.00 0.00 N ATOM 0 H ASN A 28 10.425 5.896 3.770 1.00 0.00 H new ATOM 0 HA ASN A 28 12.723 6.595 5.302 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.167 5.948 2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 28 13.764 6.448 2.912 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.990 2.612 3.089 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.378 3.817 1.952 1.00 0.00 H new ATOM 403 N ARG A 29 11.898 8.717 2.893 1.00 0.00 N ATOM 404 CA ARG A 29 12.000 10.111 2.480 1.00 0.00 C ATOM 405 C ARG A 29 11.215 11.017 3.423 1.00 0.00 C ATOM 406 O ARG A 29 11.421 12.231 3.448 1.00 0.00 O ATOM 407 CB ARG A 29 11.487 10.279 1.048 1.00 0.00 C ATOM 408 CG ARG A 29 12.564 10.106 -0.010 1.00 0.00 C ATOM 409 CD ARG A 29 13.548 11.266 0.002 1.00 0.00 C ATOM 410 NE ARG A 29 13.119 12.358 -0.868 1.00 0.00 N ATOM 411 CZ ARG A 29 13.556 13.606 -0.752 1.00 0.00 C ATOM 412 NH1 ARG A 29 14.431 13.920 0.194 1.00 0.00 N ATOM 413 NH2 ARG A 29 13.119 14.544 -1.583 1.00 0.00 N ATOM 0 H ARG A 29 11.425 8.111 2.222 1.00 0.00 H new ATOM 0 HA ARG A 29 13.050 10.400 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.693 9.554 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.043 11.269 0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.099 9.172 0.163 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.101 10.031 -0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.659 11.637 1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.529 10.913 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 29 12.446 12.150 -1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.770 13.202 0.834 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.765 14.880 0.281 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.446 14.306 -2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.456 15.503 -1.493 1.00 0.00 H new ATOM 427 N ARG A 30 10.315 10.419 4.197 1.00 0.00 N ATOM 428 CA ARG A 30 9.498 11.172 5.140 1.00 0.00 C ATOM 429 C ARG A 30 8.726 12.280 4.428 1.00 0.00 C ATOM 430 O ARG A 30 8.660 13.412 4.907 1.00 0.00 O ATOM 431 CB ARG A 30 10.374 11.772 6.241 1.00 0.00 C ATOM 432 CG ARG A 30 10.814 10.762 7.288 1.00 0.00 C ATOM 433 CD ARG A 30 9.655 10.344 8.180 1.00 0.00 C ATOM 434 NE ARG A 30 10.052 9.329 9.153 1.00 0.00 N ATOM 435 CZ ARG A 30 10.771 9.595 10.239 1.00 0.00 C ATOM 436 NH1 ARG A 30 11.168 10.834 10.489 1.00 0.00 N ATOM 437 NH2 ARG A 30 11.092 8.617 11.077 1.00 0.00 N ATOM 0 H ARG A 30 10.134 9.415 4.189 1.00 0.00 H new ATOM 0 HA ARG A 30 8.781 10.485 5.590 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.258 12.220 5.787 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.826 12.576 6.732 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.231 9.884 6.795 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.608 11.192 7.899 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.268 11.217 8.705 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.844 9.957 7.563 1.00 0.00 H new ATOM 0 HE ARG A 30 9.762 8.365 8.990 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.922 11.588 9.847 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.720 11.034 11.323 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.787 7.662 10.887 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.644 8.820 11.911 1.00 0.00 H new ATOM 451 N THR A 31 8.144 11.946 3.280 1.00 0.00 N ATOM 452 CA THR A 31 7.379 12.911 2.502 1.00 0.00 C ATOM 453 C THR A 31 6.043 12.326 2.061 1.00 0.00 C ATOM 454 O THR A 31 5.843 11.112 2.095 1.00 0.00 O ATOM 455 CB THR A 31 8.161 13.374 1.257 1.00 0.00 C ATOM 456 OG1 THR A 31 7.400 14.348 0.536 1.00 0.00 O ATOM 457 CG2 THR A 31 8.478 12.196 0.348 1.00 0.00 C ATOM 0 H THR A 31 8.188 11.014 2.869 1.00 0.00 H new ATOM 0 HA THR A 31 7.200 13.769 3.150 1.00 0.00 H new ATOM 0 HB THR A 31 9.099 13.819 1.589 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.904 14.639 -0.253 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.030 12.547 -0.524 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.082 11.469 0.891 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.549 11.726 0.024 1.00 0.00 H new ATOM 465 N THR A 32 5.129 13.198 1.644 1.00 0.00 N ATOM 466 CA THR A 32 3.811 12.767 1.196 1.00 0.00 C ATOM 467 C THR A 32 3.526 13.253 -0.221 1.00 0.00 C ATOM 468 O THR A 32 3.746 14.420 -0.545 1.00 0.00 O ATOM 469 CB THR A 32 2.702 13.282 2.135 1.00 0.00 C ATOM 470 OG1 THR A 32 2.909 14.669 2.421 1.00 0.00 O ATOM 471 CG2 THR A 32 2.682 12.489 3.433 1.00 0.00 C ATOM 0 H THR A 32 5.278 14.206 1.608 1.00 0.00 H new ATOM 0 HA THR A 32 3.813 11.677 1.211 1.00 0.00 H new ATOM 0 HB THR A 32 1.742 13.154 1.634 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.200 14.990 3.017 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.892 12.870 4.080 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.496 11.437 3.214 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.643 12.591 3.936 1.00 0.00 H new ATOM 479 N THR A 33 3.035 12.350 -1.063 1.00 0.00 N ATOM 480 CA THR A 33 2.720 12.686 -2.446 1.00 0.00 C ATOM 481 C THR A 33 1.580 11.823 -2.976 1.00 0.00 C ATOM 482 O THR A 33 1.533 10.618 -2.727 1.00 0.00 O ATOM 483 CB THR A 33 3.948 12.510 -3.360 1.00 0.00 C ATOM 484 OG1 THR A 33 3.583 12.757 -4.722 1.00 0.00 O ATOM 485 CG2 THR A 33 4.524 11.109 -3.230 1.00 0.00 C ATOM 0 H THR A 33 2.847 11.380 -0.811 1.00 0.00 H new ATOM 0 HA THR A 33 2.415 13.732 -2.455 1.00 0.00 H new ATOM 0 HB THR A 33 4.709 13.227 -3.052 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.369 12.645 -5.297 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.390 11.009 -3.885 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.828 10.935 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.768 10.377 -3.514 1.00 0.00 H new ATOM 493 N TYR A 34 0.663 12.448 -3.707 1.00 0.00 N ATOM 494 CA TYR A 34 -0.479 11.737 -4.271 1.00 0.00 C ATOM 495 C TYR A 34 -0.036 10.793 -5.384 1.00 0.00 C ATOM 496 O TYR A 34 -0.617 9.722 -5.572 1.00 0.00 O ATOM 497 CB TYR A 34 -1.510 12.730 -4.808 1.00 0.00 C ATOM 498 CG TYR A 34 -2.193 13.539 -3.728 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.020 12.927 -2.793 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.009 14.913 -3.641 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.646 13.662 -1.805 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.631 15.655 -2.655 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.448 15.025 -1.740 1.00 0.00 C ATOM 504 OH TYR A 34 -4.070 15.761 -0.756 1.00 0.00 O ATOM 0 H TYR A 34 0.688 13.445 -3.923 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.935 11.145 -3.477 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.019 13.410 -5.504 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.265 12.186 -5.375 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.176 11.859 -2.840 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.369 15.410 -4.356 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.287 13.172 -1.087 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.478 16.723 -2.601 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.825 16.705 -0.850 1.00 0.00 H new ATOM 514 N ILE A 35 0.995 11.196 -6.119 1.00 0.00 N ATOM 515 CA ILE A 35 1.516 10.386 -7.213 1.00 0.00 C ATOM 516 C ILE A 35 1.935 9.005 -6.722 1.00 0.00 C ATOM 517 O ILE A 35 2.460 8.859 -5.619 1.00 0.00 O ATOM 518 CB ILE A 35 2.721 11.065 -7.891 1.00 0.00 C ATOM 519 CG1 ILE A 35 2.328 12.451 -8.408 1.00 0.00 C ATOM 520 CG2 ILE A 35 3.246 10.200 -9.026 1.00 0.00 C ATOM 521 CD1 ILE A 35 1.232 12.419 -9.450 1.00 0.00 C ATOM 0 H ILE A 35 1.486 12.079 -5.977 1.00 0.00 H new ATOM 0 HA ILE A 35 0.711 10.282 -7.941 1.00 0.00 H new ATOM 0 HB ILE A 35 3.515 11.184 -7.154 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.002 13.064 -7.568 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.208 12.934 -8.833 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.097 10.693 -9.495 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.559 9.233 -8.632 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.459 10.053 -9.766 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.005 13.436 -9.771 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.562 11.833 -10.308 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.338 11.965 -9.023 1.00 0.00 H new ATOM 533 N ASP A 36 1.700 7.993 -7.550 1.00 0.00 N ATOM 534 CA ASP A 36 2.056 6.622 -7.204 1.00 0.00 C ATOM 535 C ASP A 36 3.441 6.269 -7.733 1.00 0.00 C ATOM 536 O ASP A 36 3.723 6.376 -8.927 1.00 0.00 O ATOM 537 CB ASP A 36 1.019 5.646 -7.762 1.00 0.00 C ATOM 538 CG ASP A 36 0.948 4.357 -6.966 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.149 4.409 -5.736 1.00 0.00 O ATOM 540 OD2 ASP A 36 0.693 3.297 -7.575 1.00 0.00 O ATOM 0 H ASP A 36 1.264 8.097 -8.466 1.00 0.00 H new ATOM 0 HA ASP A 36 2.071 6.541 -6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.039 6.123 -7.763 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.262 5.416 -8.799 1.00 0.00 H new ATOM 545 N PRO A 37 4.331 5.838 -6.826 1.00 0.00 N ATOM 546 CA PRO A 37 5.703 5.462 -7.179 1.00 0.00 C ATOM 547 C PRO A 37 5.759 4.172 -7.991 1.00 0.00 C ATOM 548 O PRO A 37 6.535 4.059 -8.939 1.00 0.00 O ATOM 549 CB PRO A 37 6.378 5.267 -5.819 1.00 0.00 C ATOM 550 CG PRO A 37 5.265 4.929 -4.889 1.00 0.00 C ATOM 551 CD PRO A 37 4.064 5.685 -5.386 1.00 0.00 C ATOM 0 HA PRO A 37 6.184 6.214 -7.805 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.119 4.469 -5.856 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.898 6.171 -5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.075 3.856 -4.882 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.511 5.216 -3.866 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.140 5.136 -5.204 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.964 6.651 -4.891 1.00 0.00 H new ATOM 559 N ARG A 38 4.932 3.203 -7.612 1.00 0.00 N ATOM 560 CA ARG A 38 4.890 1.921 -8.305 1.00 0.00 C ATOM 561 C ARG A 38 4.381 2.092 -9.733 1.00 0.00 C ATOM 562 O ARG A 38 4.963 1.560 -10.679 1.00 0.00 O ATOM 563 CB ARG A 38 3.995 0.938 -7.547 1.00 0.00 C ATOM 564 CG ARG A 38 2.552 1.398 -7.424 1.00 0.00 C ATOM 565 CD ARG A 38 1.695 0.359 -6.718 1.00 0.00 C ATOM 566 NE ARG A 38 0.293 0.443 -7.119 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.714 0.008 -6.370 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.475 -0.538 -5.185 1.00 0.00 N ATOM 569 NH2 ARG A 38 -1.963 0.121 -6.803 1.00 0.00 N ATOM 0 H ARG A 38 4.283 3.281 -6.829 1.00 0.00 H new ATOM 0 HA ARG A 38 5.904 1.523 -8.344 1.00 0.00 H new ATOM 0 HB2 ARG A 38 4.018 -0.026 -8.054 1.00 0.00 H new ATOM 0 HB3 ARG A 38 4.404 0.783 -6.549 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.514 2.338 -6.873 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.145 1.594 -8.416 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.077 -0.638 -6.940 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.773 0.497 -5.640 1.00 0.00 H new ATOM 0 HE ARG A 38 0.075 0.859 -8.025 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.484 -0.624 -4.847 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.250 -0.871 -4.611 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.151 0.543 -7.713 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.735 -0.214 -6.226 1.00 0.00 H new ATOM 583 N THR A 39 3.290 2.838 -9.882 1.00 0.00 N ATOM 584 CA THR A 39 2.702 3.078 -11.193 1.00 0.00 C ATOM 585 C THR A 39 1.849 4.341 -11.191 1.00 0.00 C ATOM 586 O THR A 39 0.746 4.357 -10.647 1.00 0.00 O ATOM 587 CB THR A 39 1.834 1.888 -11.646 1.00 0.00 C ATOM 588 OG1 THR A 39 1.126 2.225 -12.844 1.00 0.00 O ATOM 589 CG2 THR A 39 0.844 1.496 -10.560 1.00 0.00 C ATOM 0 H THR A 39 2.796 3.286 -9.110 1.00 0.00 H new ATOM 0 HA THR A 39 3.529 3.203 -11.892 1.00 0.00 H new ATOM 0 HB THR A 39 2.492 1.041 -11.840 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.578 1.463 -13.126 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.242 0.654 -10.903 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.387 1.211 -9.659 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.192 2.341 -10.339 1.00 0.00 H new ATOM 597 N GLY A 40 2.369 5.400 -11.804 1.00 0.00 N ATOM 598 CA GLY A 40 1.641 6.655 -11.861 1.00 0.00 C ATOM 599 C GLY A 40 1.848 7.387 -13.173 1.00 0.00 C ATOM 600 O GLY A 40 0.951 8.075 -13.656 1.00 0.00 O ATOM 0 H GLY A 40 3.280 5.412 -12.262 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.578 6.461 -11.721 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.960 7.294 -11.038 1.00 0.00 H new TER 604 GLY A 40